Test list

atdep¶

tests/atdep/Input/t01.abi ¶

test aTDEP (2^nd order) Aluminum (fcc) with 108 atoms at T = 900 K. Primitive cell. Write and read IFC.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t02.abi ¶

test aTDEP (2^nd order) Aluminum (fcc) with 108 atoms at T = 900 K. Conventional cell

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t03.abi ¶

test aTDEP (2^nd order) Aluminum (orthorombic with 4 atoms) with 144 atoms at T = 500 K.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t04.abi ¶

test aTDEP (2^nd order) Iron (hcp) with 180 atoms at T = 5000 K.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t05.abi ¶

test aTDEP (2^nd order) MgO (B1) with 128 atoms at T = 2000 K. With LOTO. Debug mode.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t06.abi ¶

test aTDEP (2^nd order) MgO (B2) with 128 atoms at T = 2000 K. With LOTO.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t07.abi ¶

test aTDEP (2^nd order) Plutonium (monoclinic with 16 atoms) with 64 atoms at T = 300 K.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t08.abi ¶

test aTDEP (2^nd order) Plutonium (fcc) with 54 atoms at T = 1200 K. The supercell in a SQS.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t09.abi ¶

test aTDEP (2^nd order) Silicon (diamond) with 216 atoms at T = 1000 K.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t10.abi ¶

test aTDEP (2^nd order) Silicon (diamond) with 216 atoms at T = 1000 K. With a NetCDF file.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t11.abi ¶

test aTDEP (2^nd order) Titanium (hcp) with 128 atoms at T = 300 K.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t12.abi ¶

test aTDEP (2^nd order) Titanium (hcp) with 512 atoms at T = 300 K. Restart with IFC coming from ANADDB.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t13.abi ¶

test aTDEP (2^nd order) Uranium (C-face centered orthorombic with 2 atoms) with 96 atoms at T = 300 K.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t14.abi ¶

test aTDEP (2^nd order) Uranium (C-face centered orthorombic with 2 atoms) with 144 atoms at T = 300 K.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t15.abi ¶

test aTDEP (2^nd order) Uranium (orthorombic with 8 atoms) with 96 atoms at T = 50 K. Debug mode.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t16.abi ¶

test aTDEP (2^nd order) Uranium (bcc) with 128 atoms at T = 900 K. Primitive cell. Write and read IFC.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t17.abi ¶

test aTDEP (2^nd order) Uranium (bcc) with 128 atoms at T = 900 K. Conventional cell.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t18.abi ¶

test aTDEP (2^nd order) Uranium (bct) with 128 atoms at T = 2000 K.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t19.abi ¶

test aTDEP (2^nd order) Uranium (bct) with 128 atoms at T = 2000 K. With a NetCDF file.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t20.abi ¶

test aTDEP (2^nd order) UO2 (fluorite) with 192 atoms at T = 1200 K. With LOTO.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t21.abi ¶

test aTDEP (3^rd order) Gold (fcc) with 256 atoms at T = 300 K.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t22.abi ¶

test aTDEP (3^rd order) Bismuth (rhombohedral) with 128 atoms at T = 300 K.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t24.abi ¶

test aTDEP (3^rd order) MgO (B2) with 128 atoms at T = 2000 K. With LOTO.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t25.abi ¶

test aTDEP (3^rd order) Silicon (diamond) with 216 atoms at T = 300 K. With a NetCDF file.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t26.abi ¶

test aTDEP (3^rd order) Uranium (orthorombic with 2 atoms) with 144 atoms at T = 300 K.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t27.abi ¶

test aTDEP (3^rd order) UO2 (fluorite) with 192 atoms at T = 1200 K.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t28.abi ¶

test aTDEP (4^th order) Gold (fcc) with 256 atoms at T = 300 K.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t29.abi ¶

test aTDEP (4^th order) Bismuth (rhombohedral) with 128 atoms at T = 300 K.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t30.abi ¶

test aTDEP (4^th order) Iron (hcp) with 180 atoms at T = 5000 K.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t31.abi ¶

test aTDEP (4^th order) MgO (B2) with 128 atoms at T = 2000 K. With LOTO.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t33.abi ¶

test aTDEP (4^th order) Uranium (orthorombic with 2 atoms) with 144 atoms at T = 300 K.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t34.abi ¶

test aTDEP (4^th order) UO2 (fluorite) with 192 atoms at T = 1200 K.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t35.abi ¶

test aTDEP (4^th order) Gold (fcc) with 256 atoms at T = 300 K. With reweighting.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t36.abi ¶

test aTDEP (4^th order) UO2 (fluorite) with 192 atoms at T = 1200 K. Same test as t34 but with together=0.

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t37.abi ¶

test aTDEP (2^nd order) UMo (bcc) with 128 atoms at T = 900 K with 75% of U atoms and 25% of Mo atoms using VCA

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/atdep/Input/t38.abi ¶

test aTDEP (2^nd order) GeTe (rhombohedral) with 512 atoms at T = 300 K

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

atompaw¶

tests/atompaw/Input/t01.abi ¶

Generation of an atomic data file (pseudopotential file) from ATOMPAW for Carbon

Executable: atompaw
Keywords(s): PAW, atompaw
Author(s): M. Torrent

tests/atompaw/Input/t02.abi ¶

Bulk diamond, using the atomic data file generated in test 01

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Torrent

Generation of an atomic data file (pseudopotential file) from ATOMPAW for Nickel Same file as the one used in tutorial#paw2 , Bloechl’s flavor. One difference : the number of points is 2000 here, while it is 495 in the file Ni.PBE-paw.abinit.bloechl . This is coherent with the content of the tutorials …

Executable: atompaw
Keywords(s): PAW, atompaw
Author(s): M. Torrent

tests/atompaw/Input/t04.abi ¶

Bulk Nickel, using the atomic data file generated in test 03

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Torrent

bigdft¶

tests/bigdft/Input/t00.abi ¶

H atom within BigDFT. Very quick built-in test, to check that BigDFT is installed.

Executable: abinit
Keywords(s): WVL, abinit, bigdft
Author(s): D. Caliste

tests/bigdft/Input/t01.abi ¶

H2 molecule with default parameters. No forces are computed, with steepest decent for the direct minimisation of the wavefunctions.

Executable: abinit
Keywords(s): WVL, abinit
Topic(s): topic_Wavelets
Author(s): D. Caliste

tests/bigdft/Input/t02.abi ¶

H2 molecule with default parameters. No forces are computed, with DIIS for the direct minimisation of the wavefunctions.

Executable: abinit
Keywords(s): WVL, abinit
Topic(s): topic_Wavelets
Author(s): D. Caliste

tests/bigdft/Input/t03.abi ¶

H2 molecule with default parameters. Forces are computed.

Executable: abinit
Keywords(s): WVL, abinit
Topic(s): topic_Wavelets
Author(s): D. Caliste

tests/bigdft/Input/t04.abi ¶

SiH4 molecule with default parameters. This routine tests the program with several different atoms.

Executable: abinit
Keywords(s): WVL, abinit
Topic(s): topic_Wavelets
Author(s): D. Caliste

tests/bigdft/Input/t05.abi ¶

Galaborane molecule to test the HGH pseudo-potentials. WARNING : BigDFT try to read an additional line giving rcutoff and rloc, present in some pseudopotentials. If such a line exist after the value defined by lmax, but does NOT contain proper rcutoff and rloc (e.g. 0.0), BigDFT might fail by hanging or SEGFAULT, without giving proper error message. This is difficult to debug.

Executable: abinit
Keywords(s): WVL, abinit
Topic(s): topic_Wavelets
Author(s): D. Caliste

tests/bigdft/Input/t06.abi ¶

Water molecule in a big box

Executable: abinit
Keywords(s): WVL, abinit
Topic(s): topic_Wavelets
Author(s): D. Caliste

tests/bigdft/Input/t07.abi ¶

Graphene. Test wavelet run on surface

Executable: abinit
Keywords(s): WVL, abinit
Topic(s): topic_Wavelets
Author(s): D. Caliste

tests/bigdft/Input/t09.abi ¶

SiH4 molecule with truncated convergence to test the computation of the tail correction (see the tl_radius) parameter in the input file.

Executable: abinit
Keywords(s): WVL, abinit
Topic(s): topic_Wavelets
Author(s): D. Caliste

tests/bigdft/Input/t10.abi ¶

H2 molecule with geometry optimisation using BFGS (test the reformating part of the code).

Executable: abinit
Keywords(s): WVL, abinit
Topic(s): topic_Wavelets
Author(s): D. Caliste

tests/bigdft/Input/t11.abi ¶

Si single atom with fractional occupation.

Executable: abinit
Keywords(s): WVL, abinit
Topic(s): topic_Wavelets
Author(s): D. Caliste

tests/bigdft/Input/t12.abi ¶

Pt single atom with semi-core electrons, Krack pseudopotentials (pspcod = 10), and colinear spin polarisation (GGA functional).

Executable: abinit
Keywords(s): WVL, abinit
Topic(s): topic_Wavelets
Author(s): D. Caliste

tests/bigdft/Input/t14.abi ¶

Hypothetical NaTi molecule. Test the diagonalisation scheme with wavelets

Executable: abinit
Keywords(s): WVL, abinit
Topic(s): topic_Wavelets
Author(s): D. Caliste

tests/bigdft/Input/t20.abi ¶

Simple test for real space computation (using a wavelet based poisson solver), no forces, just an H atom in an empty box. The cut-off is unrealistic. This test tests the following part of the code : * psp spline generation for real space ; * local part of potential from pseudo ; * ion-ion interaction computation (instead of Ewald) ; * Hartree potential with Poisson’s solver.

Executable: abinit
Keywords(s): WVL, abinit
Author(s): D. Caliste

tests/bigdft/Input/t21.abi ¶

H in isolated boundary conditions (plane waves, NC). Similar to t20.in but check that non cubic boxs can be used with equivalent x, y and z directions.

Executable: abinit
Keywords(s): WVL, abinit
Author(s): D. Caliste

tests/bigdft/Input/t22.abi ¶

H2O in isolated boundary conditions (plane waves, NC), try tu use Damiens Poisson cutoff. Water molecule with HGH pseudo-potentials. This checks that a negative value in rhor will not make the Poisson solver crashes on XC computation.

Executable: abinit
Keywords(s): WVL, abinit
Author(s): D. Caliste

tests/bigdft/Input/t23.abi ¶

H in isolated boundary conditions (plane waves, PAW). Tests free boundary conditions Poisson solver for PAW.

Executable: abinit
Keywords(s): PAW, WVL, abinit
Author(s): T. Rangel

tests/bigdft/Input/t31.abi ¶

H in a box (PAW). PAW projectors are fitted to Gaussians.

Executable: abinit
Keywords(s): PAW, WVL, abinit
Topic(s): topic_Wavelets
Author(s): T. Rangel

tests/bigdft/Input/t32.abi ¶

H in a box (PAW). PAW projectors are fitted to Gaussians.

Executable: abinit
Keywords(s): PAW, WVL, abinit
Topic(s): topic_Wavelets
Author(s): T. Rangel

bigdft_paral¶

tests/bigdft_paral/Input/t01.abi ¶

O2 in a box (NC). ABINIT routines are used (wvl_bigdft_comp=0) Test: DIIS, potential/density mixing and parallelism

Executable: abinit
Keywords(s): NC, WVL, abinit
Topic(s): topic_Wavelets
Author(s): M. Torrent, T. Rangel

tests/bigdft_paral/Input/t02.abi ¶

CO2 in a box (PAW). ABINIT routines are used (wvl_bigdft_comp=0) Test: DIIS, density mixing

Executable: abinit
Keywords(s): PAW, WVL, abinit
Topic(s): topic_Wavelets
Author(s): M. Torrent, T. Rangel

built-in¶

tests/built-in/Input/testin_bigdft.abi ¶

H atom within BigDFT

Executable: abinit
Keywords(s): abinit, bigdft

tests/built-in/Input/testin_etsf_io.abi ¶

Ca atom with PAW, writing a ETSF_IO wavefunction file.

Executable: abinit
Keywords(s): abinit

tests/built-in/Input/testin_fast.abi ¶

H2 molecule, determination of the H-H distance by the Broyden algorithm.

Executable: abinit
Keywords(s): NC, abinit

tests/built-in/Input/testin_libxc.abi ¶

Bi atom with PAW, GGA PBE from LibXC

Executable: abinit
Keywords(s): abinit

tests/built-in/Input/testin_v1.abi ¶

Yb cristal, self-consistent

Executable: abinit
Keywords(s): NC, abinit

tests/built-in/Input/testin_v5.abi ¶

HBe molecule, spin-polarized, determination of forces

Executable: abinit
Keywords(s): NC, abinit

tests/built-in/Input/testin_wannier90.abi ¶

GaAs crystal with few bands.

Executable: abinit
Keywords(s): abinit, bigdft

etsf_io¶

tests/etsf_io/Input/t00.abi ¶

Ca atom with PAW, writing a ETSF_IO wavefunction file. Very quick built-in test, to check that ETSF_IO is installed.

Executable: abinit
Keywords(s): abinit, netcdf
Author(s): D. Caliste

tests/etsf_io/Input/t01.abi ¶

Bulk water ice 1h, made-up with 8 water molecules. Density is exported using the ETSF I/O file format. Should be a nice system to look at with visualisation tools.

Executable: abinit
Keywords(s): abinit, netcdf
Author(s): D. Caliste

tests/etsf_io/Input/t02.abi ¶

Simple Li-F structure with KSS output. This is a two data set run, the first dataset being a ground state calculation and the second put nbandkss to non-null value to compute the Kohn-Sham structure. The KSS file is generated by ETSF-IO. The density of the first dataset also use ETSF-IO and dataset two is a good test for density restart.

Executable: abinit
Keywords(s): GW, abinit, netcdf
Author(s): D. Caliste

tests/etsf_io/Input/t03.abi ¶

Read the density from test #1 and plot it along [1 1 1] direction using cut3d. This tests the reading part of cut3d with ETSF support.

Executable: cut3d
Keywords(s): cut3d, netcdf
Author(s): D. Caliste

tests/etsf_io/Input/t04.abi ¶

KSS file generation for silicon with a different number of bands in the KSS computation compared to ground-state.

Executable: abinit
Keywords(s): GW, abinit, netcdf
Author(s): D. Caliste

tests/etsf_io/Input/t09.abi ¶

Ca atom in PAW. Test the output of density in PAW formalism with ETSF_IO. Also test the output of the wavefunctions in PAW formalism with ETSF_IO.

Executable: abinit
Keywords(s): PAW, abinit, netcdf
Author(s): D. Caliste

tests/etsf_io/Input/t21.abi ¶

Si2 molecule, static, spin-polarized. Same system as test 49 of v2, except that nctime is non-zero. Test ionmov=6 (Verlet) as well as ionmov=7.

Executable: abinit
Keywords(s): abinit, netcdf
Author(s): D. Caliste

tests/etsf_io/Input/t22.abi ¶

Single H atom in a box.. Test of prtvol = -2, so stop after init, and echo in a NETCDF file.

Executable: abinit
Keywords(s): abinit, netcdf
Author(s): D. Caliste

tests/etsf_io/Input/t30.abi ¶

Simple Li-F structure writting the KB form factors to output. This is a two data set run, the first dataset being a ground state calculation and the writes the WFs + KB form factors

Executable: abinit
Keywords(s): GW, abinit, netcdf
Author(s): H. Miranda

fast¶

tests/fast/Input/t00.abi ¶

H2 molecule, determination of the H-H distance by the Broyden algorithm. Very quick built-in test, to check that ABINIT is working.

Executable: abinit
Keywords(s): NC, abinit

tests/fast/Input/t01.abi ¶

Single H atom in box. Uses local psp, which makes initialization time much shorter. This calculation is iterated to convergence. This test case is a good choice for running alone just to get something working fast.

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t02.abi ¶

H2 diatomic molecule, static, to check accurate forces.

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t03.abi ¶

2 special k point Si in 2-atom diamond unit cell. Uses symmetry. mkmem=mkpt, mffmem=1 (“in core” solution), This calculation is also iterated to convergence. ecut too small. Uses original Teter extended norm conserving psp 14si.psp.

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t04.abi ¶

Same as case03, but with mkmem = 0, and mffmem=0 (out-of-core).

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t05.abi ¶

Same as 03 but run with newer Troullier-Martins psp with core density PseudosTM_pwteter/14si.pspnc. Start from wf.03 and run irdwfk=1. Also iterated to convergence.

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t06.abi ¶

Restart 05 with wf.05 (irdwfk=1). Instant convergence.

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t07.abi ¶

Restart 05 again, but use ALL 48 cubic symmetries (the above tests don’t bother with the nonsymmorphic ones) to test nonsymmorphic symmetrization.

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t08.abi ¶

Run with frozen wf (wf.05 again)–irdwfk=1, nstep=0. Use same job to produce density file t08o_DEN using prtden=1. Note that energy and stresses should agree among 05, 06, and 08. Slightly different result for stress in case 06 shows evidence of the sensitivity of stress to convergence.

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t09.abi ¶

Run non-scf (iscf=-2) on 2 special points by reading t5o_DEN. Eigenvalues should now agree among 05, 06, and 08, except that 08 will include some unoccupied bands.

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t11.abi ¶

Run non-scf (iscf=-2) for Gamma, X, L band structure for Si.

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t12.abi ¶

Same as 11 but with mkmem = 0, mffmem=0 (out-of-core).

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t14.abi ¶

Same as 05 but with ecut raised, reading wf.13 to start. Tests boxcut<2.

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t16.abi ¶

Same as 03 but with slightly larger acell. Again has boxcut<2.

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t17.abi ¶

Si2 molecule, static, spin-polarized. Write t17o_DEN (prtden=1).

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t19.abi ¶

Re-run 17 but in slightly larger box, same ecut, larger ng. (Box is still too small for proper model of Si2.)

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t20.abi ¶

Conduct relaxation of molecule starting from wf.19, using ionmov=2. (Broyden method).

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t21.abi ¶

Conduct same relaxation but use ionmov=1 (molecular dynamics).

Executable: abinit
Keywords(s): abinit
Topic(s): topic_MolecularDynamics

tests/fast/Input/t23.abi ¶

Compute a few unoccupied state eigenvalues for case 17, at two k points. Also checks reading of a density file (t17o_DEN) which was created with a different number of k points (perfectly ok). (Shows inadequacy of this box for Si2 molecule–note enormous dispersion in eigenvalues from k=0 to BZ boundary.)

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t24.abi ¶

Test an ionic system: KCl. 2 sp k-points.

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t25.abi ¶

Same as 24 but with mkmem = 0, mffmem=0.

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t26.abi ¶

Test an f-electron system: fcc Yb (Z=70). 2 sp

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t27.abi ¶

8-atom Si cube to set up brdmin and MD runs with natfix. Output also DEN, POT and GEO files

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t28.abi ¶

brdmin with natfix. Output also DEN, POT and GEO files

Executable: abinit
Keywords(s): abinit

tests/fast/Input/t29.abi ¶

move with natfix. Output also GEO files

Executable: abinit
Keywords(s): abinit
Topic(s): topic_MolecularDynamics

tests/fast/Input/t30.abi ¶

This test is due to Z. Levine. It is a run on Si with the bond center at the origin. Also write density and potential with prtden=9 and prtpot=2 .

Executable: abinit
Keywords(s): abinit

gpu¶

tests/gpu/Input/t01.abi ¶

GaAs phonons calculation - norm-conserving psp Test the automatic detection of the GPU and the automatic setting of gpu_option keyword according to the requested calculation. Ground-states calculations should be run with gpu_option activated (except if set to 0 in input file) while response fonction calculations should be run with gpu_option deactivated (at present : ABINIT v9.10).

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): M. Torrent

tests/gpu/Input/t02.abi ¶

hcp iron - non magnetic - 2 atoms (metal) Test the use of GPU within Norm-Conserving PseupoPotential formalism. Test multidataset mode with different gpu_option values. paral_kgb is activated.

Executable: abinit
Keywords(s): NC, abinit
Author(s): M. Torrent

tests/gpu/Input/t03.abi ¶

NiO - DFT+U - fcc structure Test the use of GPU within Projector Augmented-Wave formalism. Test ferromagnetic and non-collinear magnetism. ABINIT v7.0: GPU is not used when nspinor=2

Executable: abinit
Keywords(s): DFTU, PAW, abinit
Author(s): M. Torrent

tests/gpu/Input/t04.abi ¶

Silicon - diamond structure - PAW - volume relaxation Test the use of GPU within Projector Augmented-Wave formalism. Test structure relaxation (multiple calls to gstate routine).

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Torrent

tests/gpu/Input/t05.abi ¶

NiO - DFT+U - fcc structure - anitferro - PAW Test the use of MPI+GPU

Executable: abinit
Keywords(s): DFTU, PAW, abinit
Author(s): M. Torrent

gpu_kokkos¶

tests/gpu_kokkos/Input/t01.abi ¶

Chebyshev, C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Also test gemm_nonlop

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): A. Levitt

tests/gpu_kokkos/Input/t02.abi ¶

31 gold atoms (one vacancy) - HPC test

Executable: abinit
Keywords(s): HPC, PAW, abinit
Author(s): M. Sarraute, M. Torrent

gpu_omp¶

tests/gpu_omp/Input/t01.abi ¶

Silicon - diamond structure - PAW - volume relaxation Test the use of GPU within Projector Augmented-Wave formalism. Test structure relaxation (multiple calls to gstate routine).

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Sarraute, M. Torrent

tests/gpu_omp/Input/t02.abi ¶

NiO - DFT+U - fcc structure - anitferro - PAW Test the use of MPI+GPU

Executable: abinit
Keywords(s): DFTU, PAW, abinit
Author(s): M. Sarraute, M. Torrent

tests/gpu_omp/Input/t03.abi ¶

Chebyshev, C-diamond, Bulk, 2 atoms, paral_kgb, mono-GPU, istwfk==1, with PAW.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): M. Sarraute

tests/gpu_omp/Input/t04.abi ¶

Chebyshev, C-diamond, Bulk, 2 atoms, paral_kgb, mono-GPU, istwfk==2, with PAW.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): M. Sarraute

tests/gpu_omp/Input/t05.abi ¶

LOBPCG, C-diamond, Bulk, 2 atoms, paral_kgb, mono-GPU, istwfk==1, with PAW.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): M. Sarraute

tests/gpu_omp/Input/t06.abi ¶

LOBPCG, C-diamond, Bulk, 2 atoms, paral_kgb, mono-GPU, istwfk==2, with PAW.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): M. Sarraute

tests/gpu_omp/Input/t07.abi ¶

Chebyshev, C-diamond, Bulk, 2 atoms, paral_kgb, multi-GPU, istwfk==1, with PAW.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): M. Sarraute

tests/gpu_omp/Input/t08.abi ¶

Chebyshev, C-diamond, Bulk, 2 atoms, paral_kgb, multi-GPU, istwfk==2, with PAW.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): M. Sarraute

tests/gpu_omp/Input/t09.abi ¶

LOBPCG, C-diamond, Bulk, 2 atoms, paral_kgb, multi-GPU, istwfk==1, with PAW.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): M. Sarraute

tests/gpu_omp/Input/t10.abi ¶

LOBPCG, C-diamond, Bulk, 2 atoms, paral_kgb, multi-GPU, istwfk==2, with PAW.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): M. Sarraute

tests/gpu_omp/Input/t11.abi ¶

Chebyshev, C-diamond, Bulk, 2 atoms, mono-GPU, istwfk==1, with PAW.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): M. Sarraute

tests/gpu_omp/Input/t12.abi ¶

Chebyshev, C-diamond, Bulk, 2 atoms, mono-GPU, istwfk==2, with PAW.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): M. Sarraute

tests/gpu_omp/Input/t13.abi ¶

LOBPCG, C-diamond, Bulk, 2 atoms, mono-GPU, istwfk==1, with PAW.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): M. Sarraute

tests/gpu_omp/Input/t14.abi ¶

LOBPCG, C-diamond, Bulk, 2 atoms, mono-GPU, istwfk==2, with PAW.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): M. Sarraute

tests/gpu_omp/Input/t15.abi ¶

Chebyshev, C-diamond, Bulk, 2 atoms, paral_kgb, mono-GPU, istwfk==1, with PAW.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): M. Sarraute

tests/gpu_omp/Input/t16.abi ¶

LOBPCG, C-diamond, Bulk, 2 atoms, paral_kgb, mono-GPU, istwfk==1, with PAW.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): M. Sarraute

tests/gpu_omp/Input/t17.abi ¶

LOBPCG, C-diamond, Bulk, 2 atoms, mono-GPU, istwfk==1, with PAW.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): M. Sarraute

tests/gpu_omp/Input/t18.abi ¶

LOBPCG, C-diamond, Bulk, 2 atoms, mono-GPU, istwfk==2, with PAW.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): M. Sarraute

tests/gpu_omp/Input/t19.abi ¶

LOBPCG, C-diamond, Bulk, 2 atoms, mono-GPU, istwfk==1, with PAW.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): M. Sarraute

tests/gpu_omp/Input/t20.abi ¶

LOBPCG, C-diamond, Bulk, 2 atoms, mono-GPU, istwfk==2, with PAW.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): M. Sarraute

tests/gpu_omp/Input/t21.abi ¶

Preparation for a nonlinear calculation : GS + linear response (ddk+phonon+efield), using GEMM nonlop. Related tests: v8 83 and gpu_omp t25

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Author(s): L. Baguet, M. Sarraute

tests/gpu_omp/Input/t22.abi ¶

BCC iron, ferromagnetic, GGA, PAW. Test DFPT phonon q/=0.5 . Works with 26fe.paw, where usexcnhat/=0 . See test v9#41 for the usexcnhat==0 case. The portability is very low (see tolabs). There is a suspicion of initializing problem. The convergence seems OK though.

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Topic(s): topic_PAW
Author(s): M. Sarraute, X. Gonze

tests/gpu_omp/Input/t23.abi ¶

BCC iron, ferromagnetic, GGA, PAW. Test DFPT phonon q/=0.5, using GEMM nonlop. Works with 26fe.paw, where usexcnhat/=0 . See test v9#41 for the usexcnhat==0 case. The portability is very low (see tolabs). There is a suspicion of initializing problem. The convergence seems OK though.

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Topic(s): topic_PAW
Author(s): M. Sarraute, X. Gonze

tests/gpu_omp/Input/t24.abi ¶

BCC iron, ferromagnetic, GGA, PAW. Test DFPT phonon q/=0.5, using OpenMP GPU. Works with 26fe.paw, where usexcnhat/=0 . See test v9#41 for the usexcnhat==0 case. The portability is very low (see tolabs). There is a suspicion of initializing problem. The convergence seems OK though.

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Topic(s): topic_PAW
Author(s): M. Sarraute, X. Gonze

tests/gpu_omp/Input/t25.abi ¶

Preparation for a nonlinear calculation : GS + linear response (stresses), using GEMM nonlop. Related tests: v8 t83 and gpu_omp t21 .

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Author(s): L. Baguet, M. Sarraute

tests/gpu_omp/Input/t26.abi ¶

Test of PBE0 with GPU, norm conserving, from LibXC

Executable: abinit
Keywords(s): HF, PBE0, abinit
Author(s): C. Martins, X. Gonze

tests/gpu_omp/Input/t27.abi ¶

Test of PBE0 with GPU, PAW, from LibXC

Executable: abinit
Keywords(s): HF, PBE0, abinit
Author(s): M. Sarraute

tests/gpu_omp/Input/t28.abi ¶

CH molecule NON-spin-polarized, in a big box, without tetragonal symmetry, in order to avoid spurious degeneracy effects coupled to occupation numbers rapidly changing. GPU PAW : first PBE, then PBE0, then HSE06. Interatomic distance optimization.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/gpu_omp/Input/t29.abi ¶

Helium atom in a box. NC, only local potential (too smooth to reproduce experiment). Simple system for testing Hartree-Fock and the SCF algorithms with OpenMP GPU. Start from PBE.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc
Author(s): M.Sarraute, X. Gonze

gwr¶

tests/gwr/Input/t01.abi ¶

Crystalline silicon Calculation of the GW corrections with GWR code.

Executable: abinit
Keywords(s): GWR, NC, abinit
Author(s): M. Giantomassi

tests/gwr/Input/t02.abi ¶

Crystalline silicon Calculation of the GW corrections with GWR code. Similar to t01.abi but with nsppol 2. Should produce similar results

Executable: abinit
Keywords(s): GWR, NC, abinit
Author(s): M. Giantomassi

tests/gwr/Input/t03.abi ¶

Crystalline silicon Calculation of the GW corrections with GWR code. Similar to t01.abi but with nspinor 2 and SOC.

Executable: abinit
Keywords(s): GWR, NC, abinit
Author(s): M. Giantomassi

tests/gwr/Input/t04.abi ¶

Crystalline silicon Calculation of the GW corrections with GWR code and energy-only self-consistency

Executable: abinit
Keywords(s): GWR, NC, abinit
Author(s): M. Giantomassi

tests/gwr/Input/t05.abi ¶

SiC in zinc-blende structure Calculation of the GW corrections with GWR code. Test symmetrization with time-reversal and umklapp g0 vectors

Executable: abinit
Keywords(s): GWR, NC, abinit
Author(s): M. Giantomassi

tests/gwr/Input/t06.abi ¶

SiC in zinc-blende structure Calculation of the GW corrections with GWR code. Test symmetrization with time-reversal and umklapp g0 vectors Similar to t05.abi but here Sigma is computed with convolutions in k-space.

Executable: abinit
Keywords(s): GWR, NC, abinit
Author(s): M. Giantomassi

tests/gwr/Input/t07.abi ¶

LiF. Interface with CC4S code with NC pseudos

Executable: abinit
Keywords(s): CC4S, GWR, NC, abinit
Author(s): M. Giantomassi

tests/gwr/Input/t08.abi ¶

LiF. Interface with CC4S code with PAW pseudos

Executable: abinit
Keywords(s): CC4S, GWR, PAW, abinit
Author(s): M. Giantomassi

tests/gwr/Input/t09.abi ¶

LiF. Interface with CC4S code with NC pseudos. Use CC4S_FROM_WFK to read the orbitals from an external file produced with istwfk 2 (real orbitals)

Executable: abinit
Keywords(s): CC4S, GWR, NC, abinit
Author(s): M. Giantomassi

tests/gwr/Input/t10.abi ¶

Hartree-Fock with time-reversal, then CC4S output

Executable: abinit
Keywords(s): CC4S, GWR, NC, abinit
Author(s): F. Bruneval, M. Giantomassi

tests/gwr/Input/t11.abi ¶

Hartree-Fock without time-reversal, then CC4S output

Executable: abinit
Keywords(s): CC4S, GWR, NC, abinit
Author(s): F. Bruneval, M. Giantomassi

hpc_gpu_omp¶

tests/hpc_gpu_omp/Input/t01.abi ¶

Uranim oxide (UO2) - 54 atoms (GGA) - HPC test

Executable: abinit
Keywords(s): HPC, PAW, abinit
Author(s): M. Sarraute, M. Torrent

tests/hpc_gpu_omp/Input/t02.abi ¶

31 gold atoms (one vacancy) - HPC test

Executable: abinit
Keywords(s): HPC, PAW, abinit
Author(s): M. Sarraute, M. Torrent

tests/hpc_gpu_omp/Input/t03.abi ¶

31 gold atoms (one vacancy) - HPC test

Executable: abinit
Keywords(s): HPC, PAW, abinit
Author(s): M. Sarraute, M. Torrent

tests/hpc_gpu_omp/Input/t04.abi ¶

31 gold atoms (one vacancy) - HPC test

Executable: abinit
Keywords(s): HPC, PAW, abinit
Author(s): M. Sarraute, M. Torrent

tests/hpc_gpu_omp/Input/t05.abi ¶

31 gold atoms (one vacancy) - HPC test

Executable: abinit
Keywords(s): HPC, PAW, abinit
Author(s): M. Sarraute, M. Torrent

tests/hpc_gpu_omp/Input/t06.abi ¶

31 gold atoms (one vacancy) - HPC test

Executable: abinit
Keywords(s): HPC, PAW, abinit
Author(s): M. Sarraute, M. Torrent

tests/hpc_gpu_omp/Input/t07.abi ¶

31 gold atoms (one vacancy) - HPC test

Executable: abinit
Keywords(s): HPC, PAW, abinit
Author(s): M. Sarraute, M. Torrent

tests/hpc_gpu_omp/Input/t08.abi ¶

31 gold atoms (one vacancy) - HPC test

Executable: abinit
Keywords(s): HPC, PAW, abinit
Author(s): M. Sarraute, M. Torrent

tests/hpc_gpu_omp/Input/t09.abi ¶

31 gold atoms (one vacancy) - HPC test

Executable: abinit
Keywords(s): HPC, PAW, abinit
Author(s): M. Sarraute, M. Torrent

tests/hpc_gpu_omp/Input/t10.abi ¶

31 gold atoms (one vacancy) - HPC test

Executable: abinit
Keywords(s): HPC, PAW, abinit
Author(s): M. Sarraute, M. Torrent

tests/hpc_gpu_omp/Input/t11.abi ¶

31 gold atoms (one vacancy) - HPC test

Executable: abinit
Keywords(s): HPC, PAW, abinit
Author(s): M. Sarraute, M. Torrent

tests/hpc_gpu_omp/Input/t12.abi ¶

31 gold atoms (one vacancy) - HPC test

Executable: abinit
Keywords(s): HPC, PAW, abinit
Author(s): M. Sarraute, M. Torrent

tests/hpc_gpu_omp/Input/t13.abi ¶

31 gold atoms (one vacancy) - HPC test

Executable: abinit
Keywords(s): HPC, PAW, abinit
Author(s): M. Sarraute, M. Torrent

libxc¶

tests/libxc/Input/t00.abi ¶

Bi atom with PAW, GGA PBE from LibXC Very quick built-in test, to check that LibXC is installed.

Executable: abinit
Keywords(s): abinit

tests/libxc/Input/t01.abi ¶

Isolated Helium atom Compare the results using the native XC library and the corresponding ones of LibXC, in the non-spin-polarized case : 5 LDAs (Teter93, Perdew-Zunger, Wigner, Hedin-Ludqvist, PW92) 7 GGAs (PBE, RPBE, HCTH93, HCTH120, HCTH147, HCTH407, WuCohen) Results are excellent (better than 10 microHa).

Executable: abinit
Keywords(s): abinit

tests/libxc/Input/t02.abi ¶

Isolated Bismuth atom Compare the results using the native XC library and the corresponding ones of LibXC, in the spin-polarized case : 2 LDAs (Teter93, PW92) 7 GGAs (PBE, RPBE, HCTH93, HCTH120, HCTH147, HCTH407, WuCohen) Results are excellent (better than 10 microHa), except for Wu Cohen (must be a bug somewhere).

Executable: abinit
Keywords(s): abinit

tests/libxc/Input/t03.abi ¶

Isolated Oxygen atom Test a few functionals for which HGH pseudopotentials are available (from M. Krack), that are present also in the lib XC, but not in the native ABINIT set of functionals.

Executable: abinit
Keywords(s): abinit

tests/libxc/Input/t04.abi ¶

Isolated Helium atom Test functionals from libXC that were present in ABINITv5 (LDAs and GGAs). This is to check the portability for different platform. Extremely quick (nstep=1, nline=1). Less than 15 secs to test 45 functionals …

Executable: abinit
Keywords(s): abinit

tests/libxc/Input/t05.abi ¶

Isolated Bismuth atom Test functionals from libXC that were present in ABINITv5 (LDAs and GGAs). This is to check the portability for different platform. Extremely quick (nstep=1, nline=1). Less than 20 secs to test 45 functionals …

Executable: abinit
Keywords(s): abinit

tests/libxc/Input/t06.abi ¶

Isolated Helium atom Test functionals from libXC that have been added in ABINITv6 or were untested in ABINITv5 (LDAs and GGAs). This is to check the portability for different platform. Extremely quick (nstep=1, nline=1). Less than 10 secs to test 2 functionals …

Executable: abinit
Keywords(s): abinit

tests/libxc/Input/t07.abi ¶

Isolated Bismuth atom Test functionals from libXC that have been added in ABINITv6 or were untested in ABINITv5 (LDAs and GGAs). Spin-polarized case. This is to check the portability for different platform. Extremely quick (nstep=1, nline=1). Less than 2 secs to test 10 functionals …

Executable: abinit
Keywords(s): abinit

tests/libxc/Input/t08.abi ¶

Isolated Carbon atom Test the Becke-Johnson mGGA functional, generating directly XC potentials. Convergence parameters are quite high, and the test is reasonably portable. To make the test more portable, we generate GGA-PBE wave functions as starting point.

Executable: abinit
Keywords(s): abinit
Author(s): M. Oliveira

tests/libxc/Input/t09.abi ¶

Diamond. Test the mGGA functional from Tran and Blaha (correction to Becke-Johnson). To make the test more portable, we generate GGA-PBE wave functions as starting point.

Executable: abinit
Keywords(s): abinit

tests/libxc/Input/t10.abi ¶

Stishovite (a polymorph of SiO2) Test PBEsol in the PAW formalism, using PAW datasets created with atompaw linked with libxc. Note that the value of ixc is not present in the input file, but it is present in the ATOMPAW dataset (pspxc = -116133)

Executable: abinit
Keywords(s): PAW, abinit
Author(s): J. Zwanziger

tests/libxc/Input/t13.abi ¶

Isolated Carbon atom Test the mGGA functionals generating directly XC potentials. To make the test more poratble, we generate GGA-PBE wave functions as starting point. Similar to test 08, but with smaller acell and ecut. Without the use of a “large” xc_denpos, Tran-Blaha is hard to converge. Hypothesis : there is a strong non-linear region, preventing the Anderson method to work effectively. Note that the default iscf (=7) does not allow to converge with the default xc_denpos ! By contrast, things are much better behaved with xc_denpos on the order of 1.0e-7 .

Executable: abinit
Keywords(s): abinit

tests/libxc/Input/t17.abi ¶

Isolated Helium atom Test functionals from libXC 1.1 that were untested before ABINIT v6.12 (libxc 1.0.0.1 was used). This is to check the portability for different platform. Extremely quick (nstep=1, nline=1). Less than 5 secs to test 18 functionals …

Executable: abinit
Keywords(s): abinit

tests/libxc/Input/t18.abi ¶

Isolated Bismuth atom Test functionals from libXC that were untested before ABINIT v6.12 (libxc 1.0.0.1 was used). Spin-polarized case. This is to check the portability for different platform. Extremely quick (nstep=1, nline=1). Less than 5 secs to test 18 functionals …

Executable: abinit
Keywords(s): abinit

tests/libxc/Input/t19.abi ¶

Argon solid, experimental lattice parameter. Realistic parameters are used (ecut=20, ngkpt=2x2x2 shifted 4 times, but centered on Gamma). Test the mGGA functional from Tran and Blaha (correction to Becke-Johnson). The LDA gap is observed at Gamma : 8.071 eV, is in reasonable agreement with the gap from the TB paper PRL 102, 226401 (2009), where it is mentioned to be 8.16 eV. The mGGa gap is 14.688 eV. The TB paper mentions 13.91 eV. The experimental value is 14.20 eV. The reading of the kinetic energy density, to start a non-SCF calculation is not yet implemented, as of ABINITv6.12.0 . This test was used to examine the speed of the convergence in case of elongated cells, up to 16 atoms. The mGGA convergence was found to be similar to the LDA convergence. Also, test non-self-consistent mGGA calculation, with reading of the previously produced _DEN and _KDEN files.

Executable: abinit
Keywords(s): abinit

tests/libxc/Input/t20.abi ¶

Isolated Helium atom Test functionals from libXC 2.0.1 that were untested before ABINIT v7.2 (libxc 1.1 was used). This is to check the portability for different platform. Extremely quick (nstep=1, nline=1). Less than 10 secs to test 40 functionals …

Executable: abinit
Keywords(s): abinit

tests/libxc/Input/t21.abi ¶

Isolated Bismuth atom Test functionals from libXC 2.0.1 that were untested before ABINIT v7.2 (libxc 1.1 was used). Spin-polarized case. This is to check the portability for different platform. Extremely quick (nstep=1, nline=1). Less than 10 secs to test 40 functionals …

Executable: abinit
Keywords(s): abinit

tests/libxc/Input/t22.abi ¶

Crystalline aluminum, primitive cell. Testing temperature-dependent libxc functionals. Several XC functionals, several electronic temperatures.

Executable: abinit
Keywords(s): PAW, abinit, libxc
Author(s): M. Torrent

tests/libxc/Input/t23.abi ¶

Testing TB09 XC functional within PAW approach. Cristalline silicon Also testing the following variables: - xc_taupos : filtering of the kinetic energy density - getkden : read KE density from previous dataset - irdkden : read KE density from an external file

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Torrent

tests/libxc/Input/t24.abi ¶

Testing TB09 XC functional within PAW approach. Cristalline silicon Also testing the following variables: - xc_taupos : filtering of the kinetic energy density - getkden : read KE density from previous dataset - irdkden : read KE density from an external file

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Torrent

tests/libxc/Input/t41.abi ¶

Diamond: hybrid functional calculation with the GW code Perturbative approach to the HSE06, PBE0, and B3LYP band gaps HSE06 and PBE0 tests temporarily disabled, waiting for the next version of the libxc)

Executable: abinit
Keywords(s): GW, abinit
Author(s): F. Bruneval

tests/libxc/Input/t42.abi ¶

Diamond: hybrid functional calculation with the GW code Self-consistent approach to the HSE06 band structure based on a unitary transform of a subset of LDA wavefunctions

Executable: abinit
Keywords(s): GW, abinit
Author(s): F. Bruneval

tests/libxc/Input/t43.abi ¶

Diamond: hybrid functional calculation HSE with the GW code. The Fock exchange mixing parameter is tunable.

Executable: abinit
Keywords(s): GW, abinit
Author(s): F. Bruneval, W. Chen

tests/libxc/Input/t44.abi ¶

Diamond: G0W0 @ scHSE06 calculation. Monitor the direct gap at Gamma.

First, with the scGW methodology based on a Kohn-Sham basis, then doing the scHSE06 using the planewave basis, followed by a one-shot G0W0. The agreement is reasonable with the parameters used in the automatic test, but can be improved with better parameters (esp. nband), see later. At the PBE level, the (KS) band gap is 5.231 eV, At the scHSE06 level, the Kohn-Sham basis delivers 6.834 eV, while the plane wave basis delivers 6.850 eV. At the G0W0-scHSE06 level, the Kohn-Sham basis delivers 7.314 eV, while the plane wave basis delivers 7.344 eV. The macroscopic dielectric constant (at Gamma) is 9.3698 from PBE, 5.8309 from scHSE06(KS) and 5.8202 from scHSE06(planewaves).

These calculations have also been done with better parameters, in order to observe a better agreement between the KS basis set and the planewave basis set (ecut 20 ecutsigx 20 nband 30 gw_qprange 30 - note however that ecuteps 2 is low), at the expense of CPU time.. At the PBE level, the (KS) band gap was 5.661 eV, At the scHSE06 level, the Kohn-Sham basis delivered 7.340 eV, while the plane wave basis delivered 7.341 eV. At the G0W0-scHSE06 level, the Kohn-Sham basis delivered 7.806 eV, while the plane wave basis delivered 7.807 eV. The macroscopic dielectric constant (at Gamma) was 7.845 from PBE, 5.033 from scHSE06(KS) and 5.032 from scHSE06(planewaves).

Executable: abinit
Keywords(s): GW, abinit
Topic(s): topic_Hybrids, topic_Susceptibility, topic_SelfEnergy
Author(s): F. Bruneval and X. Gonze

tests/libxc/Input/t45.abi ¶

Diamond: G0W0 @ scHSE06 calculation. Monitor the direct gap at Gamma. The pseudopotential includes a non-linear XC core correction.

Executable: abinit
Keywords(s): GW, abinit
Topic(s): topic_Hybrids, topic_Susceptibility, topic_SelfEnergy
Author(s): X. Gonze

tests/libxc/Input/t51.abi ¶

Test of PBE0 in sequential case, norm conserving, from LibXC

Executable: abinit
Keywords(s): HF, PBE0, abinit
Author(s): C. Martins, X. Gonze

tests/libxc/Input/t52.abi ¶

Test of HSE06 and HSE03 in sequential case, norm conserving, from LibXC XG170501 : I would have expected HSE06 and HSE03 total energies to be quite close to each other, which is not true, as LDA gives -7.867332Ha, HSE06 gives -7.887495 Ha and HSE03 gives -7.963222 Ha . Might be a problem ?

Executable: abinit
Keywords(s): HF, abinit
Author(s): C. Martins, X. Gonze

tests/libxc/Input/t53.abi ¶

Test of HSE06 in PAW

Executable: abinit
Keywords(s): HF, abinit
Author(s): F. Jollet

tests/libxc/Input/t67.abi ¶

N2 molecule non-spin-polarized, in a big box. PAW : first PBE, then PBE0, then HSE06. Interatomic distance optimization. Test the geometry convergence in the hybrid functional case The results obtained with underconverged ecut (ecut 18) and box size (5 4 4 Angstrom) compare favourably with those mentioned in Arnardi’s report, as well as with those of VASP. Values for the distance d, in Angstrom, for PBE, PBE0 and HSE06 respectively : Present calculation (ecut 18, 5 4 4 box) : 1.101, 1.084, 1.085 Angstrom Better calculation (ecut 22, 6 5 5 box) : 1.102, 1.086, 1.086 Angstrom ABINIT Arnardi report (ecut acell unknown): 1.103, 1.091, 1.092 Angstrom VASP Arnardi report (ecut acell unknown) : 1.103, 1.089, NA Angstrom Experimental : 1.098 Angstrom.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_Hybrids
Author(s): X. Gonze

tests/libxc/Input/t68.abi ¶

CH molecule spin-polarized, in a big box. Norm conserving : first PBE, then PBE0, then HSE06. Interatomic distance optimization. Test the geometry convergence in the hybrid functional case The results obtained with underconverged ecut (ecut 15) and box size (4 3 3 Angstrom) compare favourably with those mentioned in Arnardi’s report, as well as with those of VASP. Values for the distance d, in Angstrom, for PBE, PBE0 and HSE06 respectively : Present calculation (ecut 13, 5 4 4 box) : 1.138, 1.130, 1.131 Angstrom Better calculation (ecut 18, 7 6 6 box) : 1.135, 1.124, 1.125 Angstrom ABINIT Arnardi report (ecut acell unknown): 1.136, 1.124, 1.124 Angstrom VASP Arnardi report (ecut acell unknown) : 1.136, 1.124, NA Angstrom Experimental : 1.120 Angstrom.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_Hybrids
Author(s): X. Gonze

tests/libxc/Input/t69.abi ¶

CH molecule spin-polarized, in a big box. PAW : first PBE, then PBE0, then HSE06. Interatomic distance optimization. Test the geometry convergence in the hybrid functional case The results obtained with slightly better converged ecut (ecut 15) and box size (6 5 5 Angstrom) compare favourably with those mentioned in Arnardi’s report, as well as with those of VASP. Values for the distance d, in Angstrom, for PBE, PBE0 and HSE06 respectively : Present calculation (ecut 13, 5 4 4 box) : 1.130, 1.121, 1.122 Angstrom Better calculation (ecut 15, 6 5 5 box) : 1.136, 1.125, 1.126 Angstrom Even better calculation (ecut 18, 7 6 6 box) : 1.138, 1.126, 1.127 Angstrom ABINIT Arnardi report (ecut acell unknown) : 1.136, 1.124, 1.124 Angstrom VASP Arnardi report (ecut acell unknown) : 1.136, 1.124, NA Angstrom Experimental : 1.120 Angstrom.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_Hybrids
Author(s): X. Gonze

tests/libxc/Input/t70.abi ¶

CH molecule NON-spin-polarized, in a big box, without tetragonal symmetry, in order to avoid spurious degeneracy effects coupled to occupation numbers rapidly changing. PAW : first PBE, then PBE0, then HSE06. Interatomic distance optimization.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/libxc/Input/t71.abi ¶

CH molecule NON-spin-polarized, in a big box, without tetragonal symmetry, in order to avoid spurious degeneracy effects coupled to occupation numbers rapidly changing. PAW : first PBE, then PBE0, then HSE06. Interatomic distance optimization.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/libxc/Input/t72.abi ¶

Crystalline aluminum, primitive cell. Test of downsampling for HSE06, PBE0, HSE03. 2x2x2 with 4 shifts for the k point grid in the FBZ 1x1x1 with 4 shifts for the k point grid for the Fock operator in the FBZ Testing of many hybrid functionals (variations of the hyb_* input variables), Tests were performed with a k-point grid 16x16x16 (without additional shift), to try to recover the nice behaviour of the HSE03 with down sampling shown in Marsman et al JPCM 20, 064201 (2008), Fig. 1 (there, the reference was 24x24x24) In all the cases (HSE03 libxc, HSE03 VASP, HSE06 - even clearing the issue with the definition of HSE03 dataset 4&5) the downsampling does NOT perform well …

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/libxc/Input/t73.abi ¶

Crystalline aluminum, conventional cell. Test of downsampling for HSE06, PBE0, HSE03. 2x2x2 for the k point grid in the FBZ 1x1x1 for the k point grid for the Fock operator in the FBZ The results can be directly compared with those of the test libxc#72, which use a primitive cell, instead of the conventional one here. The k point sampling (and down sampling) perfectly match. The observed difference is only due to the differing xc correlation real space sampling. Of course, the total energy from the present test is to be divided by 4, to find a total energy per atom. The results are, in Ha/atom (present test for conventional cell / previous for primitive cell / difference): LDA -2.075 716 / -2.075 718 / 0.000 002 HSE06 -2.095 513 / -2.095 539 / 0.000 026 PBE0 -2.081 192 / -2.081 193 / 0.000 001 HSE03 -2.123 089 / -2.123 117 / 0.000 028 The real space grid sampling cannot appear at the level of the Fock operator, that is completely formulated in reciprocal space. The real space functional from HSE06 and HSE03 is apparently more affected by the real space sampling than the one from LDA and PBE0 …

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/libxc/Input/t74.abi ¶

Crystalline aluminum, primitive cell. Test of downsampling for HSE06, PBE0, HSE03. Testing of many hybrid functionals (variations of the hyb_* input variables). See more information in test libxc#72. The present test differs by the use of a different pseudopotential, that includes a non-linear core correction.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/libxc/Input/t81.abi ¶

Silicon Test the equivalence between the internal and LibXC implementations of various XC functionals for the response functions (thus, the XC kernel is also tested). The test includes 3 different functionals: 1) Perdew-Zunger: ixc=2 and ixc=-001009 2) PBE: ixc=11 and ixc=-101130 3) Perdew-Wang92: ixc=7, ixc=-001012, and ixc=-001013 The results for PBE and Perdew-Wang92 (ixc=-001013) are not equivalent unless some constants are changed in 56_xc/xcpbe.F90 by uncommenting some lines indicated by GMR. Note that the underlying FFT grid does not have the symmetry of the lattice.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): G.-M. Rignanese

tests/libxc/Input/t82.abi ¶

Silicon Test the equivalence between the internal and LibXC implementations of the Perdew-Zunger XC functionals for the response functions (thus, the XC kernel is also tested) in PAW.

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Author(s): G.-M. Rignanese

mpiio¶

tests/mpiio/Input/t01.abi ¶

Si in diamond structure; 60 special points in core; low ecut. Test localrdwf=1

Executable: abinit
Keywords(s): NC, abinit

tests/mpiio/Input/t21.abi ¶

Si, Bulk, 2 atoms , paral_kgb. Test of ground state with different occs(7 and 0), and also ionmov 2. Only with 0 and 4 procs.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_MolecularDynamics

tests/mpiio/Input/t22.abi ¶

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test of ground state with different occs(7 and 0), and also ionmov 2. Only with 0 and 4 procs.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_MolecularDynamics

tests/mpiio/Input/t24.abi ¶

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test the triple parallelisation. We cannot check the distribution npband*npfft*np_spkpt=2*2*2=8 processors, this number being not allowed in the test procedure. Here, we only test the parallelisation over FFT and kpoints: npband*npfft*np_spkpt=1*2*2=4 processors. In test tY.in we check other distributions for guarantee.

Executable: abinit
Keywords(s): PAW, abinit

tests/mpiio/Input/t25.abi ¶

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test the triple parallelisation. We cannot check the distribution npband*npfft*np_spkpt=2*2*2=8 processors, this number being not allowed in the test procedure. Here, we only test the parallelisation over bands and spins: npband*npfft*np_spkpt=2*1*2=4 processors. In addition, we also test here various features of bandfft-kpt parallelisation In particular, the bandpp, istwfk=2 and wfoptalg=14 variables.

Executable: abinit
Keywords(s): PAW, abinit

tests/mpiio/Input/t26.abi ¶

C-diamond, Bulk, 2 atoms, with PAW. Test the IO routines with paral_kgb in [1, 0] and different combinations of parameters (npfft, npband, np_spkpt). Test the plane wave load balancing procedure (pw_unbal_thresh). Test also the computation of PJDOS.

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Giantomassi

tests/mpiio/Input/t27.abi ¶

C-diamond, Bulk, 2 atoms, with NC pseudo generated with oncvps-3.2.3. Test the IO routines with paral_kgb in [1, 0] and different combinations of parameters (npfft, npband, np_spkpt). Test also prtdos (PJDOS) in parallel with MPI-FFT. Similar to t26.in

Executable: abinit
Keywords(s): NC, PSP8, abinit
Author(s): M. Giantomassi

tests/mpiio/Input/t28.abi ¶

GaAs with PAW and spin-orbit coupling. 2x2x2 K grid; low cut-off for test Test paral_kgb==1 with MPI-FFT/spinor parallelization, the IO of the WFK file, the output of potential files and the calculation of PJDOS in parallel (PW term + on-site contributions)

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Giantomassi

tests/mpiio/Input/t42.abi ¶

He FCC solid in conventional cell (4 atoms). Test the recursion algorithm (for high-temperature calculations). Only with 0 and 4 procs.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_Recursion

tests/mpiio/Input/t49.abi ¶

Si, Bulk, 2 atoms , parallel IO. Test of ground state Only with 4 procs, no sequential version (tests accesswf 1)

Executable: abinit
Keywords(s): NC, abinit

tests/mpiio/Input/t51.abi ¶

C-diamond, Bulk, 2 atoms, NC pseudopotentials. Test the IO routines for a typical DFPT calculation

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): M. Giantomassi

tests/mpiio/Input/t62.abi ¶

This test check the parallelization over atomic sites both for the ground state and response function features (within PAW formalism), together with parallelization over perturbations. Computation of phonons and response to electric field within PAW (both q=0 and q/=0) Test on AlAs structure inspired by v6/t62. Ground state, DDK, effective charges and dielectric tensor are computed. Phonon modes at q=0 are computed. Phonon modes at q=(¼,0,0) and q=(-¼,½/¼) are computed. Note: Charge neutrality is not achieved with the present dataset, but can be easily reached by increasing some parameters; for instance: (ngkpt 8 8 8, ecut 15., pawecutdg 30.) gives Z(Al)=2.1184310, Z(As)=-2.1184804

Executable: abinit
Keywords(s): DDK, DFPT, PAW, abinit
Author(s): M. Delaveau, M. Torrent

tests/mpiio/Input/t69.abi ¶

GaAs linear response with NC. Test the parallelisation on perturbations

Executable: abinit
Keywords(s): DFPT, NC, abinit

paral¶

tests/paral/Input/t01.abi ¶

Si in diamond structure; 60 special points in core; low ecut.

Executable: abinit
Keywords(s): NC, abinit

tests/paral/Input/t02.abi ¶

Si in diamond structure; 60 special points, not in core; low ecut.

Executable: abinit
Keywords(s): NC, abinit

tests/paral/Input/t03.abi ¶

Molybdenum slab (5 atoms+3 vacuum), with ixc=1. 4 k-points, in core. Use iprcel=45 for SCF cycle.

Executable: abinit
Keywords(s): NC, abinit

tests/paral/Input/t05.abi ¶

N2 molecule Test TDDFT in parallel, with nsppol=2 even if the molecule is non spin-polarized

Executable: abinit
Keywords(s): NC, TDDFT, abinit
Topic(s): topic_TDDFT

tests/paral/Input/t06.abi ¶

LiNbO3, parallelism over k points (coming from test v4#55 written by MVeithen, then modified by DHamann) Test parallelism of the Berry phase calculation, and finite electric field calculation.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): D.R. Hamann, M. Veithen

tests/paral/Input/t07.abi ¶

PAW Berrys Phase calculation of Born effective charge in AlAs by finite electric fields (contributed by J. Zwanziger, adapted from efield tutorial). The need to have the number of points a multiple of the number of processor is not convenient …

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Topic(s): topic_Berry
Author(s): J. Zwanziger

tests/paral/Input/t08.abi ¶

Test the string method within parallelization over images Inspired by test v6#22. Hydrogen diatomic molecule in a cell, close to BCC 7 images, exploring the transition path. Three datasets, testing each value of prtvolimg. Processors distribution automatically determined:

Executable: abinit
Keywords(s): IMAGES, PAW, abinit
Topic(s): topic_parallelism, topic_TransPath
Author(s): M. Torrent

tests/paral/Input/t09.abi ¶

Crystalline aluminum, conventional cell. Test of downsampling for PBE0. Examine grids whose density of points increase by steps of 2. Results for the full set (including datasets 24 to 27, not allowed by default) etotal22 -8.4795130935E+00 etotal23 -8.3994691038E+00 etotal24 -8.2706392613E+00 etotal25 -8.3398116419E+00 etotal26 -8.3799857985E+00 etotal27 -8.3581360592E+00 etotal28 -8.3742420892E+00 Note that dataset 23 corresponds to a non-symmetris 4 point grid. So, it is not expected to perform well, but is included for testing purposes only. Interestingly, the dataset 25 performs apparently better than the dataset 26.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/paral/Input/t100.abi ¶

Test local susceptibility from CTQMC at scalar level. Not realistic

Executable: abinit
Keywords(s): CTQMC, DMFT, abinit
Topic(s): topic_DMFT
Author(s): F. Gendron

tests/paral/Input/t101.abi ¶

Test local susceptibility from CTQMC at spin-orbit level. Not realistic

Executable: abinit
Keywords(s): CTQMC, DMFT, abinit
Topic(s): topic_DMFT
Author(s): F. Gendron

tests/paral/Input/t21.abi ¶

Si, Bulk, 2 atoms , paral_kgb. Test of ground state with different occs(7 and 0), and also ionmov 2. Only with 0 and 4 procs.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_parallelism, topic_MolecularDynamics

tests/paral/Input/t22.abi ¶

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test of ground state with different occs(7 and 0), and also ionmov 2. Only with 0 and 4 procs.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism, topic_MolecularDynamics

tests/paral/Input/t24.abi ¶

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test the triple parallelisation. We cannot check the distribution npband*npfft*np_spkpt=2*2*2=8 processors, this number being not allowed in the test procedure. Here, we only test the parallelisation over FFT and kpoints: npband*npfft*np_spkpt=1*2*2=4 processors. In test tY.in we check other distributions for guarantee.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism

tests/paral/Input/t25.abi ¶

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test the triple parallelisation. We cannot check the distribution npband*npfft*np_spkpt=2*2*2=8 processors, this number being not allowed in the test procedure. Here, we only test the parallelisation over bands and spins: npband*npfft*np_spkpt=2*1*2=4 processors. In addition, we also test here various features of bandfft-kpt parallelisation In particular, the bandpp, istwfk=2 and wfoptalg=14 variables.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): A. Levitt

tests/paral/Input/t26.abi ¶

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test of ground state with different occs(7 and 0), and also ionmov 2. Only with 4 procs. Similar to test paral_22 but test the automatic parallelisation

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism

tests/paral/Input/t27.abi ¶

C-diamond, Bulk, 2 atoms, with PAW. Test of ground state with different occs(7 and 0), and also ionmov 2. Only with 4 procs. test the automatic parallelisation when a processor is unoccupied.

Executable: abinit
Keywords(s): PAW, abinit

tests/paral/Input/t28.abi ¶

Test the parallelization over spinorial components of WF Bi A7 structure (2 atoms, treated as semi-conductor), using PAW, within LDA and spin-orbit coupling. - with zero magnetization (nspden=1, nspinor=2) - with non-collinear magnetism (nspden=4, nspinor=2)

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Torrent

tests/paral/Input/t29.abi ¶

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test MPI-FFT with 2 processors, istwfk=2 and bandpp 2

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): M. Giantomassi

tests/paral/Input/t30.abi ¶

Chebyshev, C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Also test gemm_nonlop

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_parallelism
Author(s): A. Levitt

tests/paral/Input/t31.abi ¶

Test for input variable slk_rankpp

Executable: abinit
Keywords(s): abinit
Author(s): J. Bieder

tests/paral/Input/t32.abi ¶

GaAs with NC and spin-orbit coupling. Test RMM-DIIS eigensolver with paral_kgb == 1 and band-spinor MPI parallelization.

Executable: abinit
Keywords(s): NC, RMM-DIIS, SOC, abinit
Author(s): M. Giantomassi

tests/paral/Input/t35.abi ¶

Compare xg_nonlop_option=0 and 1 (chebfi2 only). PAW,istwfk=1,npband=4

Executable: abinit
Keywords(s): CPRJ, PAW, abinit
Author(s): L. Baguet

tests/paral/Input/t36.abi ¶

Compare cprj_in_memory=1 with cprj_in_memory=0 (lobpcg2 and chebfi2). PAW,istwfk>1,npband=4

Executable: abinit
Keywords(s): CPRJ, PAW, abinit
Author(s): L. Baguet

tests/paral/Input/t37.abi ¶

Compare cprj_in_memory=1 with cprj_in_memory=0 (lobpcg2 and chebfi2). NC,istwfk>1,npband=4

Executable: abinit
Keywords(s): CPRJ, NC, abinit
Author(s): L. Baguet

tests/paral/Input/t38.abi ¶

Test cprj_in_memory=1 with xg_nonlop_option=0 or 1 (releveant for chebfi2 only). PAW,nspinor=2,npband=4

Executable: abinit
Keywords(s): CPRJ, PAW, abinit
Author(s): L. Baguet

tests/paral/Input/t39.abi ¶

Compare cprj_in_memory=1 with cprj_in_memory=0 (lobpcg2 and chebfi2). PAW,istwfk=1,npkpt=2,npband=2

Executable: abinit
Keywords(s): CPRJ, PAW, abinit
Author(s): L. Baguet

tests/paral/Input/t40.abi ¶

Compare cprj_in_memory=1 with cprj_in_memory=0 (lobpcg2 and chebfi2). PAW,nspinor=2,npband=4

Executable: abinit
Keywords(s): CPRJ, PAW, abinit
Author(s): L. Baguet

tests/paral/Input/t41.abi ¶

Gold, 8 atom supercell, with PAW. Test lotf_nitex, lotf_classic, lotf_version, lotf_nneigx. These variables, concerning LOTF method, are taken into account only if the enable_lotf=”yes” is used in configuration.

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Mancini, S. Mazevet

tests/paral/Input/t43.abi ¶

Same as v9[207] but with npband=4. Compare chebfi2 with respect to other algorithms.

Executable: abinit
Keywords(s): PAW, SOC, abinit
Author(s): L. Baguet

tests/paral/Input/t44.abi ¶

Same as v9[208] but with npband=4. Compare chebfi2 with respect to other algorithms (istwfk>1).

Executable: abinit
Keywords(s): PAW, abinit
Author(s): L. Baguet

tests/paral/Input/t45.abi ¶

Same as v9[209] but with npband=4. Compare chebfi2 with respect to other algorithms (istwfk>1,NC).

Executable: abinit
Keywords(s): NC, abinit
Author(s): L. Baguet

tests/paral/Input/t46.abi ¶

Same as v9[208] but with npband=4. Compare chebfi2 with respect to other algorithms (istwfk>1).

Executable: abinit
Keywords(s): PAW, abinit
Author(s): L. Baguet

tests/paral/Input/t47.abi ¶

Same as v9[209] but with npband=4. Compare chebfi2 with respect to other algorithms (istwfk>1,NC).

Executable: abinit
Keywords(s): NC, abinit
Author(s): L. Baguet

tests/paral/Input/t48.abi ¶

Compare cprj_in_memory=1 with cprj_in_memory=0 (lobpcg2 and chebfi2). PAW,istwfk>1,npband=4

Executable: abinit
Keywords(s): CPRJ, PAW, abinit
Author(s): L. Baguet

tests/paral/Input/t49.abi ¶

Compare cprj_in_memory=1 with cprj_in_memory=0 (lobpcg2 and chebfi2). NC,istwfk>1,npband=4

Executable: abinit
Keywords(s): CPRJ, NC, abinit
Author(s): L. Baguet

tests/paral/Input/t51.abi ¶

FCC Al metallic; 10 special points

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_parallelism

tests/paral/Input/t52.abi ¶

FCC Al; non-selfconsistent computation of wavefunctions

Executable: abinit
Keywords(s): NC, abinit

tests/paral/Input/t53.abi ¶

FCC Al metallic; 10 phonon at ¼ ⅛ ⅛

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/paral/Input/t54.abi ¶

GaAs in zinc-blende structure; GS and RF calculation (similar to test v2 #30, except that only two q points are considered) the 5-th dataset compute 3DTE. localrdwf=1 Also check parallelism for Raman calculations.

Executable: abinit
Keywords(s): DFPT, NC, NONLINEAR, abinit
Topic(s): topic_nonlinear

tests/paral/Input/t55.abi ¶

GaAs in zinc-blende structure; GS and RF calculation (similar to set E, except that localrdwf=0)

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/paral/Input/t56.abi ¶

Fe in FCC structure; GS and RF calculation (RF at q=0 0 0) Test the parallelism on both spin and k points

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/paral/Input/t57.abi ¶

GaAs in zinc-blende structure; GS and RF calculation (similar to set E, except that mkmem,mkqmem,mk1mem=0)

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/paral/Input/t59.abi ¶

Calculation of the electron-phonon band structure renormalisation for Diamond, due to the phonon at the Gamma point. The computation with ecut=20 Ha and elph2_imagden 0.0 gives 24.482 meV for the HOMO shift at Gamma, while the finite-difference of phonon frequencies gives 28.975 meV, in excellent agreement with frozen-phonon changes of HOMO eigenenergy. The difference is due to the Non-Site-Diagonal Debye-Waller contribution, that was explicitly obtained by a finite-difference approach.

Executable: abinit
Keywords(s): DFPT, EPH_OLD, NC, abinit

tests/paral/Input/t60.abi ¶

Diamond. Diamond dynamical temperature-dependent of the electronic structure. Three q-points are computed. Test of the parallelization. Must be compared with v7/Refs/t55.abo

Executable: abinit
Keywords(s): DFPT, EPH_OLD, NC, abinit
Author(s): S. Ponc'e

tests/paral/Input/t62.abi ¶

Test paral_kgb 0 eigensolver and IO routines with idle processors.

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Giantomassi

tests/paral/Input/t63.abi ¶

Crystalline alpha-quartz. Ground state with LOBPCG + RMM-DIIS eigensolver and paral_kgb parallelism with 4 MPI procs.

Executable: abinit
Keywords(s): NC, RMM-DIIS, abinit
Author(s): M. Giantomassi

tests/paral/Input/t64.abi ¶

Crystalline silicon Ground state with LOBPCG + RMM-DIIS eigensolver and paral_kgb parallelism with 4 MPI procs.

Executable: abinit
Keywords(s): PAW, RMM-DIIS, abinit
Author(s): M. Giantomassi

tests/paral/Input/t65.abi ¶

Test band parallelism in DFPT with NC pseudos

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): M. Giantomassi

tests/paral/Input/t66.abi ¶

Test band parallelism in DFPT with PAW

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): M. Giantomassi

tests/paral/Input/t71.abi ¶

Si, Bulk, 2 atoms, one-shot GW calculation, parallelism over k points.

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): R. Shaltaf

tests/paral/Input/t72.abi ¶

Si, Bulk, 2 atoms, one-shot GW calculation, parallelism over bands

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): M. Giantomassi

tests/paral/Input/t73.abi ¶

Si, Bulk, 2 atoms, qp-SC calculation, parallelism over k points

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): F. Bruneval

tests/paral/Input/t74.abi ¶

Si, Bulk, 2 atoms, parallelism over k-points for the WFK file creation parallelism over bands for GW without PPM

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): F. Bruneval

tests/paral/Input/t75.abi ¶

Na2, Molecule, 2 atoms, parallelism over bands for scfGW with a cutoffed interaction

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): F. Bruneval

tests/paral/Input/t76.abi ¶

Bethe-Salpeter equation (BSE) with norm-conserving pseudopotentials.

Executable: abinit
Keywords(s): BSE, GW, NC, abinit
Topic(s): topic_BSE
Author(s): M. Giantomassi

tests/paral/Input/t77.abi ¶

Molecular SiH4 in GWLS (G0W0 with Lanczos basis and Sternheimer equations)

Executable: abinit
Keywords(s): GW, GWLS, abinit
Topic(s): topic_GWls
Author(s): J. Laflamme Janssen

tests/paral/Input/t78.abi ¶

GWR calculations for crystalline alpha-quartz.Test g/tau parallelism.

Executable: abinit
Keywords(s): GWR, NC, abinit
Author(s): M. Giantomassi

tests/paral/Input/t79.abi ¶

SiC in zinc-blende structure Calculation of the GW corrections with GWR code. Test symmetrization with time-reversal and umklapp g0 vectors as well as parallelization over k/g/tau.

Executable: abinit
Keywords(s): GWR, NC, abinit
Author(s): M. Giantomassi

tests/paral/Input/t80.abi ¶

read xml and generate effective potential in XML file and run NPT MD

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_LatticeModel, topic_DynamicsMultibinit
Author(s): A. MARTIN

tests/paral/Input/t81.abi ¶

read ddb and HIST, fit the anharmonic part and generate effective potential

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_LatticeModel, topic_FitProcess
Author(s): A. MARTIN

tests/paral/Input/t82.abi ¶

read ddb and HIST, fit the anharmonic part and generate effective potential

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_LatticeModel, topic_FitProcess
Author(s): A. MARTIN, M.M. Schmitt

tests/paral/Input/t83.abi ¶

DFT+DMFT for Vanadium using off diag CTQMC code

Executable: abinit
Keywords(s): CTQMC, DMFT, FAILS_IFMPI, abinit
Topic(s): topic_DMFT
Author(s): B. Amadon

tests/paral/Input/t84.abi ¶

DFT+DMFT for Vanadium using off diag CTQMC code with KGB parallelism

Executable: abinit
Keywords(s): CTQMC, DMFT, FAILS_IFMPI, abinit
Topic(s): topic_DMFT
Author(s): B. Amadon, T. Cavignac

tests/paral/Input/t86.abi ¶

DFT+DMFT for SrVO3 using Hubard I code with KGB parallelism

Executable: abinit
Keywords(s): DMFT, FAILS_IFMPI, abinit
Topic(s): topic_DMFT, topic_parallelism
Author(s): B. Amadon, T. Cavignac

tests/paral/Input/t91.abi ¶

Test k-point parallelization for selfconsistent DFT+DMFT calculations. NiO

Executable: abinit
Keywords(s): DMFT, PAW, abinit
Author(s): B. Amadon

tests/paral/Input/t92.abi ¶

Test CT-QMC parallelism

Executable: abinit
Keywords(s): CTQMC, DMFT, abinit
Author(s): B. Amadon, J. Bieder

tests/paral/Input/t93.abi ¶

Test of HF in parallel. NB: HF does not support MPI-IO. gmatteo will add support for HDF5 when this test will succeed with MPI-IO. For the time being, this test is disabled when we are in netcdf mode.

Executable: abinit
Keywords(s): HF, abinit
Topic(s): topic_Hybrids
Author(s): C. Martins

tests/paral/Input/t94.abi ¶

Test of PBE0-⅓ in parallel NB: HF does not support MPI-IO. gmatteo will add support for HDF5 when this test will succeed with MPI-IO. For the time being, this test is disabled when we are in netcdf mode.

Executable: abinit
Keywords(s): HF, PBE0, abinit
Topic(s): topic_Hybrids
Author(s): C. Martins

tests/paral/Input/t95.abi ¶

Computation of elastic tensor and internal strain in DFPT+PAW Ground state is computed. DFPT is computed

Executable: abinit
Keywords(s): DFPT, ELASTIC, PAW, abinit
Topic(s): topic_LatticeModel, topic_DynamicsMultibinit
Author(s): A. MARTIN

tests/paral/Input/t96.abi ¶

reed ddb and generate effective potential in XML file

Executable: multibinit
Keywords(s): Effective potential, multibinit
Author(s): A. MARTIN

tests/paral/Input/t97.abi ¶

read xml and generate effective potential in XML file

Executable: multibinit
Keywords(s): Effective potential, multibinit
Author(s): A. MARTIN

tests/paral/Input/t98.abi ¶

read xml and generate effective potential in XML file

Executable: multibinit
Keywords(s): Effective potential, multibinit
Author(s): A. MARTIN

tests/paral/Input/t99.abi ¶

Test CT-QMC within DMFT in ABINIT and QMC solver from TRIQS for VSrO3 NSCF over density

Executable: abinit
Keywords(s): CTQMC, DMFT, PAW, TRIQS, abinit
Author(s): B. Amadon, V. Planes

psml¶

tests/psml/Input/t01.abi ¶

Bulk silicon, in the diamond structure, to compare with PSML results from t05 and t09

Executable: abinit
Keywords(s): NC, PSML, abinit
Author(s): M. Verstraete, Y. Pouillon

tests/psml/Input/t02.abi ¶

Bulk iron, with and without spin-polarization, to compare with the PSML results of t06 and t10

Executable: abinit
Keywords(s): NC, PSML, abinit
Author(s): M. Verstraete, Y. Pouillon

tests/psml/Input/t03.abi ¶

Partial cut-off energy convergence study of bulk FCC aluminium, to compare with the PSML results of t07 and t11

Executable: abinit
Keywords(s): NC, PSML, abinit
Author(s): Y. Pouillon

tests/psml/Input/t04.abi ¶

Total energy vs. cell size for bulk FCC aluminium, to compare with the PSML results of t08 and t12

Executable: abinit
Keywords(s): NC, PSML, abinit
Author(s): Y. Pouillon

tests/psml/Input/t05.abi ¶

Bulk silicon, in the diamond structure

Executable: abinit
Keywords(s): NC, PSML, abinit
Author(s): M. Verstraete, Y. Pouillon

tests/psml/Input/t06.abi ¶

Bulk iron, with and without spin-polarization

Executable: abinit
Keywords(s): NC, PSML, abinit
Author(s): M. Verstraete, Y. Pouillon

tests/psml/Input/t07.abi ¶

Partial cut-off energy convergence study of bulk FCC aluminium

Executable: abinit
Keywords(s): NC, PSML, abinit
Author(s): Y. Pouillon

tests/psml/Input/t08.abi ¶

Total energy vs. cell size for bulk FCC aluminium

Executable: abinit
Keywords(s): NC, PSML, abinit
Author(s): Y. Pouillon

tests/psml/Input/t09.abi ¶

Bulk silicon, in the diamond structure

Executable: abinit
Keywords(s): NC, PSML, abinit
Author(s): J. Junquera, M. Verstraete, Y. Pouillon

tests/psml/Input/t10.abi ¶

Bulk iron, with and without spin-polarization

Executable: abinit
Keywords(s): NC, PSML, abinit
Author(s): J. Junquera, M. Verstraete, Y. Pouillon

tests/psml/Input/t11.abi ¶

Partial cut-off energy convergence study of bulk FCC aluminium

Executable: abinit
Keywords(s): NC, PSML, abinit
Author(s): J. Junquera, Y. Pouillon

tests/psml/Input/t12.abi ¶

Total energy vs. cell size for bulk FCC aluminium

Executable: abinit
Keywords(s): NC, PSML, abinit
Author(s): J. Junquera, Y. Pouillon

tests/psml/Input/t13.abi ¶

Total energy vs. cell size for bulk FCC gold

Executable: abinit
Keywords(s): NC, PSML, abinit
Author(s): J. Junquera, Y. Pouillon

tests/psml/Input/t14.abi ¶

Total energy vs. cell size for bulk FCC gold

Executable: abinit
Keywords(s): NC, PSML, abinit
Author(s): J. Junquera, Y. Pouillon

seq¶

tests/seq/Input/tsv2_81.abi ¶

Nitrogen atom in a big box, spin-polarized. Compute Berry phase for atom at different positions.

Executable: abinit
Keywords(s): NC, abinit

tests/seq/Input/tsv2_82.abi ¶

GaAs, zinc-blende structure. Compute Berry phase along 0 0 1, using a 4x4x10 sampling.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/seq/Input/tsv3_03.abi ¶

Zinc-blende GaAs (2 atoms per unit cell), using HGH psps. Test the computation of the Berry phase. Grid sampling is very rough, for speed. 8 dataset, testing all combinations of location of wfs (memory or disk), spin polarisation, use (or non-use) of time-reversal symmetry.

Executable: abinit
Keywords(s): NC, abinit
Author(s): M. Veithen

tests/seq/Input/tsv3_04.abi ¶

Zinc-blende GaAs (2 atoms per unit cell), using old, rather inaccurate psps. Computation of the Berry phase. Test the doubling of the step of the sampling.

Executable: abinit
Keywords(s): NC, abinit

tests/seq/Input/tsv3_05.abi ¶

Si in diamond structure; 2 special points; low ecut. With a 4x4x4 k point grid (!only one shift, but OK because symmetry is imposed), compute the dielectric constant by two different techniques

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/seq/Input/tsv4_55.abi ¶

LiNbO3, rhombohedral. Test finite electric field Check the corectness of the symmetry operations with non-zero tnons.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): M. Veithen

tests/seq/Input/tsv4_78.abi ¶

AlAs, zinc-blende structure. Finite electric field calculation In order to perform a first-principles calculation in an electric field, the wavefunctions must be initialized properly. Therefore, I do first a GS calculation to obtain the WF in the whole BZ under zero electric field. Then, I increase the electric field slowly in successive datasets. The calculation for each dataset is initialized using the WF of a previous one. I consider both positive and negative electric fields. WARNING : HAS BEEN TRANSFERRED TO tests/seq

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): M. Veithen

tests/seq/Input/tsv4_80.abi ¶

CrystallIne AlAs first three runs are for calculation of ground state at finite electric field the fourth run gets the gs wavefunction and then do response calculation the wavevector q is commensurate with lattice so gs wfs at q+k are not needed.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/seq/Input/tsv4_90.abi ¶

Crystalline silicon : print the pwfn.data file, for use in a subsequent run of the CASINO code.

Executable: abinit
Keywords(s): NC, abinit

tests/seq/Input/tsv5_112.abi ¶

NaF Sodium Fluoride FCC (rocksalt structure) with 2 atoms per cell. Test computation of the Berry phase in PAW.

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Author(s): P. Hermet

tests/seq/Input/tsv5_113.abi ¶

GaAs with 2 atoms per cell. Test computation of the Berry phase in PAW, with GGA functional. WARNING : HAS BEEN TRANSFERRED TO tests/seq

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Author(s): P. Hermet

tests/seq/Input/tsv6_121.abi ¶

PbTiO3 in the tetragonal geometry. Test berryopt=14 (finite reduced electric field calculation,relaxing cell parameters, e.g. optcell=2) (XG120616 : tranferred to tests/seq)

Executable: abinit
Keywords(s): abinit

tests/seq/Input/tsv6_122.abi ¶

PbTiO3 in the tetragonal geometry. Test berryopt=16 (finite reduced electric displacement field calculation, relaxing cell parameters, e.g. optcell=2) (XG120616 : tranferred to tests/seq)

Executable: abinit
Keywords(s): abinit

tests/seq/Input/tsv6_123.abi ¶

PbTiO3 in the tetragonal geometry. Test berryopt=4 (finite electric field calculation, relaxing cell parameters, e.g. optcell=2) (XG120616 : tranferred to tests/seq)

Executable: abinit
Keywords(s): abinit

tests/seq/Input/tsv6_124.abi ¶

PbTiO3 in the tetragonal geometry. Test berryopt=6 (finite electric displacement field calculation, relaxing cell perameters, e.g. optcell=2) (XG120616 : tranferred to tests/seq)

Executable: abinit
Keywords(s): abinit

tests/seq/Input/tsv6_125.abi ¶

Test berryopt=17 (mixed finite electric field and electric displacement field boundary condition, relaxing cell parameters, e.g. optcell=2) (XG120616 : tranferred to tests/seq)

Executable: abinit
Keywords(s): abinit

tests/seq/Input/tsv6_126.abi ¶

AlAs case, to test the “polcen” in finite reduced electric field calculation. (XG120616 : tranferred to tests/seq)

Executable: abinit
Keywords(s): abinit

tests/seq/Input/tsv7_70.abi ¶

PAW Berrys Phase calculation of forces in finite electric fields (contributed by J. Zwanziger, adapted from efield tutorial.) Cannot be executed with more than 1 MPI node.

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Author(s): J. Zwanziger

tutoatdep¶

tests/tutoatdep/Input/tatdep1_1.abi ¶

test aTDEP

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/tutoatdep/Input/tatdep1_2.abi ¶

test aTDEP

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/tutoatdep/Input/tatdep1_3.abi ¶

test aTDEP

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/tutoatdep/Input/tatdep1_4.abi ¶

test aTDEP

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tests/tutoatdep/Input/tatdep1_5.abi ¶

test aTDEP

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): F. Bottin & J. Bouchet

tutomultibinit¶

tests/tutomultibinit/Input/tmulti1_1.abi ¶

read ddb and generate effective potential

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_LatticeModel
Author(s): A. MARTIN

tests/tutomultibinit/Input/tmulti1_2.abi ¶

read xml file and generate effective potential

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_LatticeModel
Author(s): A. MARTIN

tests/tutomultibinit/Input/tmulti1_3.abi ¶

read xml file and run a molecular dynamics

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_LatticeModel
Author(s): A. MARTIN

tests/tutomultibinit/Input/tmulti5_1.abi ¶

read xml and run spin dynamics. The system is a simple cubic system with one spin per uc. The exchange is defined so that the Tc is about 620 K. Note: ncell, spin_ntime_pre, and spin_ntime are small.

Executable: multibinit
Keywords(s): Effective potential, multibinit, spinpot
Topic(s): topic_SpinDynamicsMultibinit
Author(s): X. He

tests/tutomultibinit/Input/tmulti5_2.abi ¶

read xml and run spin dynamics. MvT calculation. LaFeO3 Pnma with U(Fe)=4 eV; PBEsol; exchange parameter generated with TB2J. Parameters in this file does not give reasonable results and should be tuned, which is designed for the tutorial. It also serve the purpose of limiting the test run to a short enough time.

Executable: multibinit
Keywords(s): Effective potential, multibinit, spinpot
Topic(s): topic_SpinDynamicsMultibinit
Author(s): X. He

tests/tutomultibinit/Input/tmulti5_3.abi ¶

1-D spin chain, with 1^st nearest neighbor AFM exchange and DMI. 1NN J=5 meV, 1NN D=(0, 0, 2) meV with two neighboring D opposite. This is to show how to see the spin canting.

Executable: multibinit
Keywords(s): Effective potential, MINIMAL, multibinit, spinpot
Topic(s): topic_SpinDynamicsMultibinit
Author(s): X. He

tests/tutomultibinit/Input/tmulti6_1.abi ¶

read xml and run lattice wannier function dynamics The ncellmat parameters are small.

Disabled on nag@abiref because integer overflow (-C=intovf option of NAG compiler) is detected, which is needed by the random number generator. The random number generator in in 28_numeric_noabirule/m_random_xoroshiro128plus.F90

Executable: multibinit
Keywords(s): Effective potential, lwfpot, multibinit
Author(s): X. He

tests/tutomultibinit/Input/tmulti_l_6_1.abi ¶

read ddb and generate effective potential by fitting a training set

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_LatticeModel
Author(s): L. BASTOGNE

tests/tutomultibinit/Input/tmulti_l_7_1.abi ¶

Bounding an existing model

Executable: multibinit
Keywords(s): Effective potential, effpot, multibinit
Topic(s): topic_LatticeModel
Author(s): L. BASTOGNE

tests/tutomultibinit/Input/tmulti_l_8_1.abi ¶

running a molecular dynamics using an effective lattice model

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_LatticeModel
Author(s): L. BASTOGNE

tutoparal¶

tests/tutoparal/Input/tdfpt_01.abi ¶

FCC Al linear response with k point parallelism

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/tutoparal/Input/tdfpt_02.abi ¶

FCC Al linear response with k point parallelism

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/tutoparal/Input/tdfpt_03.abi ¶

BaTiO3 linear response calculation

Executable: abinit
Keywords(s): NC, abinit

tests/tutoparal/Input/tdfpt_04.abi ¶

BaTiO3 linear response calculation

Executable: abinit
Keywords(s): NC, abinit

tests/tutoparal/Input/tdmft_1.abi ¶

For SrVO3, compute band structure

Executable: abinit
Keywords(s): FATBANDS, LDA, abinit
Author(s): B. Amadon, O. Gingras

tests/tutoparal/Input/tdmft_2.abi ¶

Tutorial DFT+DMFT on SrVO3

Executable: abinit
Keywords(s): CTQMC, DMFT, abinit
Author(s): B. Amadon, O. Gingras

tests/tutoparal/Input/tgswvl_1.abi ¶

Input for PARAL_GSWVL tutorial 14 atom boron cluster, parallel calculation

Executable: abinit
Keywords(s): NC, WVL, abinit
Author(s): D. Caliste

tests/tutoparal/Input/tgswvl_2.abi ¶

Input for PARAL_GSWVL tutorial 65-atom alkane chain of 65 atoms, parallel calculation WARNING : This test might not be functional anymore. It has not been tested since the final v10.3.0 of ABINIT due to unexplained failure at the merge between v10.2.2 and previous commits in v10.3.0, both working.

Executable: abinit
Keywords(s): NC, WVL, abinit
Author(s): D. Caliste

tests/tutoparal/Input/timages_01.abi ¶

Hydronium ion + NH3 molecule Ground state calculation keeping O and H atoms fixed

Executable: abinit
Keywords(s): abinit
Author(s): G. Genestes, J. Bieder, M. Torrent

tests/tutoparal/Input/timages_02.abi ¶

Hydronium ion + NH3 molecule Ground state calculation keeping O and H atoms fixed

Executable: abinit
Keywords(s): abinit
Author(s): G. Genestes, J. Bieder, M. Torrent

tests/tutoparal/Input/timages_03.abi ¶

Hydronium ion + NH3 molecule String method Moving the proton from H2O to NH3 keeping O and H atoms fixed

Executable: abinit
Keywords(s): abinit

tests/tutoparal/Input/timages_04.abi ¶

Hydronium ion + NH3 molecule String method Moving the proton from H2O to NH3 keeping O and H atoms fixed

Executable: abinit
Keywords(s): abinit

tests/tutoparal/Input/tmbt_1.abi ¶

GW calculation for crystalline alpha-quartz. Preparatory GS run.

Executable: abinit
Keywords(s): GW, abinit
Author(s): M. Giantomassi

tests/tutoparal/Input/tmbt_2.abi ¶

GW calculation for crystalline alpha-quartz. Screening calculation

Executable: abinit
Keywords(s): GW, abinit
Author(s): M. Giantomassi

tests/tutoparal/Input/tmbt_3.abi ¶

GW calculation for crystalline alpha-quartz. Screening calculation with Hilbert transform

Executable: abinit
Keywords(s): GW, abinit
Author(s): M. Giantomassi

tests/tutoparal/Input/tmoldyn_01.abi ¶

Molecular dynamics for Al

Executable: abinit
Keywords(s): abinit
Author(s): J. Bieder

tests/tutoparal/Input/tparal_bandpw_01.abi ¶

Gold with one vacancy (107 atoms of gold).

Executable: abinit
Keywords(s): abinit
Author(s): F. Bottin, J. Bieder

tests/tutoparal/Input/tparal_bandpw_02.abi ¶

Executable: abinit
Keywords(s): abinit
Author(s): F. Bottin, J. Bieder

tests/tutoparal/Input/tparal_bandpw_03.abi ¶

Executable: abinit
Keywords(s): abinit
Author(s): F. Bottin, J. Bieder

tests/tutoparal/Input/tparal_bandpw_04.abi ¶

Executable: abinit
Keywords(s): abinit
Author(s): F. Bottin, J. Bieder

tests/tutoparal/Input/tpsic_01.abi ¶

NaI with a sligthly expanded lattice, to allow self-localisation of a hole polaron, using pSIC technique. Realistic ecut and reasonable k point sampling, but small cell of only 8 atoms for testing. The present test at the fixed, symmetric geometry, for reference. Of course, the cell is not primitive.

Parallelism until 12 procs is quite efficient. However, setting npband 2 does not bring noticeable improvement. Although this is still subject for further investigation, the hypothesis is that the density/xc/potential part is not improved with npband 2, while it is actually a major contribution, even with 32 bands. Timing analysis is to be performed.

Executable: abinit
Keywords(s): abinit, pSIC
Topic(s): topic_CrossingBarriers
Author(s): C. Tantardini, X. Gonze

tests/tutoparal/Input/tpsic_02.abi ¶

NaI with a sligthly expanded lattice, to allow self-localisation of a hole polaron, using pSIC technique. Realistic ecut and reasonable k point sampling, but small cell of only 8 atoms for testing. The present test at a set of decreasing I-I interatomic distances

Parallelism until 12 procs is quite efficient. However, setting npband 2 does not bring noticeable improvement. Although this is still subject for further investigation, the hypothesis is that the density/xc/potential part is not improved with npband 2, while it is actually a major contribution, even with 32 bands. Timing analysis is to be performed.

Executable: abinit
Keywords(s): abinit, pSIC
Topic(s): topic_CrossingBarriers
Author(s): C. Tantardini, X. Gonze

tests/tutoparal/Input/tpsic_03.abi ¶

NaI with a sligthly expanded lattice, to allow self-localisation of a hole polaron, using pSIC technique. Realistic ecut and reasonable k point sampling, but small cell of only 8 atoms for testing. The present test starts from a reasonable I-I interatomic distance, and search for the optimized polaron geometry, without constraint.

Parallelism until 12 procs is quite efficient. However, setting npband 2 does not bring noticeable improvement. Although this is still subject for further investigation, the hypothesis is that the density/xc/potential part is not improved with npband 2, while it is actually a major contribution, even with 32 bands. Timing analysis is to be performed.

Executable: abinit
Keywords(s): abinit, pSIC
Topic(s): topic_CrossingBarriers
Author(s): C. Tantardini, X. Gonze

tests/tutoparal/Input/tucalc_crpa_1.abi ¶

For SrVO3, compute band structure

Executable: abinit
Keywords(s): FATBANDS, LDA, abinit
Author(s): B. Amadon

tests/tutoparal/Input/tucalc_crpa_2.abi ¶

For SrVO3, compute U The results of this test with 24 procs are non-reproducible at present ! See the huge tolerance. There must be a bug …

Executable: abinit
Keywords(s): CRPA, LDA, abinit
Author(s): B. Amadon, R. Outerovitch

tutoplugs¶

tests/tutoplugs/Input/tw90_1.abi ¶

Test interface with Wannier90 (NC pseudopotentials)

Executable: abinit
Keywords(s): abinit

tests/tutoplugs/Input/tw90_2.abi ¶

Test interface with Wannier90 (PAW calculation)

Executable: abinit
Keywords(s): PAW, abinit

tests/tutoplugs/Input/tw90_3.abi ¶

Silane SiH4. Generation of Wannier functions via Wannier90 code.

Executable: abinit
Keywords(s): NC, abinit

tests/tutoplugs/Input/tw90_4.abi ¶

Test Wannier90 interface with NC pseudopotentials

Executable: abinit
Keywords(s): NC, abinit

tests/tutoplugs/Input/tw90_5.abi ¶

Test interface with Wannier90 (PAW pseudopotentials)

Executable: abinit
Keywords(s): PAW, abinit
Author(s): O. Gingras

tests/tutoplugs/Input/tw90_6.abi ¶

Test interface with Wannier90 (PAW pseudopotentials)

Executable: abinit
Keywords(s): abinit, la2cuo4, paw, wannier90
Author(s): O. Gingras

tests/tutoplugs/Input/tw90_7.abi ¶

Gallium Arsenide, zinc-blende. 8 bands. prtwant=2 Should still be completed by the call to wannier90, and subsequent fldiff use… example for post-processing mode of ABINIT-Wannier90 with wfk_task

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_Wannier

tests/tutoplugs/Input/tz2_2.abi ¶

Test interface with Z2Pack (NC pseudopotentials)

Executable: abinit
Keywords(s): abinit, fatbands, wannier90, z2pack
Author(s): O. Gingras, V. Brousseau-Couture

tutorespfn¶

tests/tutorespfn/Input/telast_1.abi ¶

AlAs in hypothetical wurzite (hexagonal) structure Structural optimization run

Executable: abinit
Keywords(s): abinit
Author(s): D. Hamann

tests/tutorespfn/Input/telast_2.abi ¶

AlP in hypothetical wurzite (hexagonal) structure Response function calculation for: * rigid-atom elastic tensor * rigid-atom piezoelectric tensor * interatomic force constants at gamma * Born effective charges

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): D. Hamann

tests/tutorespfn/Input/telast_3.abi ¶

The input file for the anaddb code

Executable: anaddb
Keywords(s): DFPT, NC, anaddb
Author(s): D. Hamann

tests/tutorespfn/Input/telast_4.abi ¶

AlP in hypothetical wurzite (hexagonal) structure Finite-difference calculation for c-axis strain increment ± 0.0001

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): D. Hamann

tests/tutorespfn/Input/telast_5.abi ¶

AlP in hypothetical wurzite (hexagonal) structure Alternative response function calculation for some rigid-atom piezoelectric tensor elements.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): D. Hamann

tests/tutorespfn/Input/telast_6.abi ¶

Al fcc metal - elastic constant calculation

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): D. Hamann

tests/tutorespfn/Input/teph4isotc_1.abi ¶

Merge precomputed DFPT POT files stored in the MgB2_eph4isotc git submodule

Executable: mrgdv
Keywords(s): DFPT, EPH, NC, mrgdv
Author(s): M. Giantomassi

tests/tutorespfn/Input/teph4isotc_2.abi ¶

Computation of the isotropic Migdal-Eliashberg Tc

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): M. Giantomassi

tests/tutorespfn/Input/teph4isotc_3.abi ¶

Computation of isotropic Migdal-Eliashberg Tc

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): M. Giantomassi

tests/tutorespfn/Input/teph4isotc_4.abi ¶

Computation of isotropic Migdal-Eliashberg Tc

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): M. Giantomassi

tests/tutorespfn/Input/teph4isotc_5.abi ¶

Computation of the isotropic Migdal-Eliashberg Tc

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): M. Giantomassi

tests/tutorespfn/Input/teph4isotc_6.abi ¶

Generation of GSTORE.nc file

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): M. Giantomassi

tests/tutorespfn/Input/teph4isotc_7.abi ¶

Solution of the isotropic Migdal-Eliashberg equations alog the imaginary axis

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): M. Giantomassi

tests/tutorespfn/Input/teph4mob_1.abi ¶

Preparatory steps for computing phonon-limited mobility in semiconductors

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): G. Brunin, M. Giantomassi

tests/tutorespfn/Input/teph4mob_2.abi ¶

Merge DDB files

Executable: mrgddb
Keywords(s): DFPT, EPH, NC, mrgddb
Author(s): G. Brunin, M. Giantomassi

tests/tutorespfn/Input/teph4mob_3.abi ¶

Merge DFPT potentials to generate DVDB database.

Executable: mrgdv
Keywords(s): DFPT, EPH, NC, mrgdv
Author(s): G. Brunin, M. Giantomassi

tests/tutorespfn/Input/teph4mob_4.abi ¶

Generation of WFK files on dense k-meshes to prepare mobility calculations

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): G. Brunin, M. Giantomassi

tests/tutorespfn/Input/teph4mob_5.abi ¶

E-ph for mobility in semiconductors

Executable: abinit
Keywords(s): DFPT, EPH, NC, RTA, abinit
Author(s): G. Brunin, M. Giantomassi

tests/tutorespfn/Input/teph4mob_6.abi ¶

E-ph for mobility in semiconductors

Executable: abinit
Keywords(s): DFPT, EPH, NC, RTA, abinit
Author(s): G. Brunin, M. Giantomassi

tests/tutorespfn/Input/teph4mob_7.abi ¶

E-ph for mobility in semiconductors

Executable: abinit
Keywords(s): DFPT, EPH, NC, RTA, abinit
Author(s): G. Brunin, M. Giantomassi

tests/tutorespfn/Input/teph4zpr_1.abi ¶

Merge precomputed DDB files stored in the MgO_eph_zpr git submodule

Executable: mrgddb
Keywords(s): DFPT, EPH, NC, mrgddb
Author(s): M. Giantomassi

tests/tutorespfn/Input/teph4zpr_2.abi ¶

Merge precomputed DFPT POT files stored in the MgO_eph_zpr git submodule

Executable: mrgdv
Keywords(s): DFPT, EPH, NC, mrgdv
Author(s): M. Giantomassi

tests/tutorespfn/Input/teph4zpr_3.abi ¶

NSCF computation of WFK files with empty states to prepare convergence studies for ZPR calculation

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): M. Giantomassi

tests/tutorespfn/Input/teph4zpr_4.abi ¶

ZPR computation at the Gamma point for MgO.

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): M. Giantomassi

tests/tutorespfn/Input/teph4zpr_5.abi ¶

ZPR computation at Gamma for MgO. Convergence of ZPR wrt nband

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): M. Giantomassi

tests/tutorespfn/Input/teph4zpr_6.abi ¶

Convergence of ZPR wrt nband with the Sternheimer method

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): M. Giantomassi

tests/tutorespfn/Input/teph4zpr_7.abi ¶

Convergence of ZPR wrt q-sampling with Sternheimer method

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): M. Giantomassi

tests/tutorespfn/Input/teph4zpr_8.abi ¶

Convergence of ZPR wrt q-sampling with Sternheimer method

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): M. Giantomassi

tests/tutorespfn/Input/teph_legacy_1.abi ¶

the sequence of datasets makes the ground states and all of the explicit perturbations of the single Al atom in all directions, for the irreducible qpoints in a 2x2x2 grid. Note that the q-point grid must be a sub-grid of the k-point grid (here 4x4x4)

Executable: abinit
Keywords(s): DFPT, EPH_OLD, NC, abinit
Author(s): M. Verstraete

tests/tutorespfn/Input/teph_legacy_2.abi ¶

Input file for anaddb

Executable: mrgddb
Keywords(s): DFPT, EPH_OLD, NC, mrgddb
Author(s): M. Verstraete

tests/tutorespfn/Input/teph_legacy_3.abi ¶

Input file for mrggkk

Executable: mrggkk
Keywords(s): DFPT, EPH_OLD, NC, mrggkk
Author(s): M. Verstraete

tests/tutorespfn/Input/teph_legacy_4.abi ¶

anaddb input file for electron-phonon calculation.

Executable: anaddb
Keywords(s): EPH_OLD, anaddb
Topic(s): topic_PhononWidth
Author(s): M. Verstraete

tests/tutorespfn/Input/teph_legacy_5.abi ¶

anaddb Input file for electron-phonon calculations.

Executable: anaddb
Keywords(s): EPH_OLD, anaddb
Topic(s): topic_PhononWidth
Author(s): M. Verstraete

tests/tutorespfn/Input/teph_legacy_6.abi ¶

anaddb input file for electron phonon calculations.

Executable: anaddb
Keywords(s): EPH_OLD, anaddb
Author(s): M. Verstraete

tests/tutorespfn/Input/teph_tdep_legacy_1.abi ¶

Temperature dependence calculation of diamond.

Executable: abinit
Keywords(s): DFPT, EPH_OLD, NC, abinit
Author(s): S. Ponc'e

tests/tutorespfn/Input/teph_tdep_legacy_2.abi ¶

Temperature dependence calculation of diamond. Quick determination of the k-point grid in the IBZ.

Executable: abinit
Keywords(s): DFPT, EPH_OLD, NC, abinit
Author(s): S. Ponc'e

tests/tutorespfn/Input/teph_tdep_legacy_3.abi ¶

Temperature dependence calculation of diamond.

Executable: abinit
Keywords(s): DFPT, EPH_OLD, NC, abinit
Author(s): S. Ponc'e

tests/tutorespfn/Input/teph_tdep_legacy_4.abi ¶

Temperature dependence calculation of diamond.

Executable: abinit
Keywords(s): DFPT, EPH_OLD, NC, abinit
Author(s): S. Ponc'e

tests/tutorespfn/Input/teph_tdep_legacy_5.abi ¶

Input file for mrgddb

Executable: mrgddb
Keywords(s): DFPT, EPH_OLD, NC, mrgddb
Author(s): G. Antonius

tests/tutorespfn/Input/tlw_1.abi ¶

Linear response function and long-wave magnitudes calculation for Silicon

Executable: abinit
Keywords(s): DFPT, LONGWAVE, abinit
Topic(s): topic_longwave
Author(s): M. Royo

tests/tutorespfn/Input/tlw_2.abi ¶

Input file for mrgddb Apparently, there is a (minor, erratic) problem with openmp (2 procs), for the echo of pseudopotential data in the tlw_2.ddb.out file

Executable: mrgddb
Keywords(s): DFPT, LONGWAVE, mrgddb
Topic(s): topic_longwave
Author(s): M. Royo

tests/tutorespfn/Input/tlw_3.abi ¶

anaddb input file for flexoelectric tensor calculation.

Executable: anaddb
Keywords(s): DFPT, LONGWAVE, anaddb
Author(s): M. Royo

tests/tutorespfn/Input/tlw_4.abi ¶

Dynamic Quadrupoles Calculation for GaP

Executable: abinit
Keywords(s): DFPT, LONGWAVE, abinit
Topic(s): topic_longwave
Author(s): M. Royo

tests/tutorespfn/Input/tlw_5.abi ¶

Input file for mrgddb Apparently, there is a (minor, erratic) problem with openmp (2 procs), for the echo of pseudopotential data in the tlw_5.ddb.out file

Executable: mrgddb
Keywords(s): DFPT, LONGWAVE, mrgddb
Topic(s): topic_longwave
Author(s): M. Royo

tests/tutorespfn/Input/tlw_6.abi ¶

Input file for the anaddb code with dipole-quadrupole and quadrupole-quadrupole interactions.

Executable: anaddb
Keywords(s): DFPT, LONGWAVE, anaddb
Topic(s): topic_longwave
Author(s): M. Royo

tests/tutorespfn/Input/tlw_7.abi ¶

Input file for ‘band2eps.’ This data layout must be used, line-by-line.

Executable: band2eps
Keywords(s): band2eps
Topic(s): topic_longwave
Author(s): M. Royo

tests/tutorespfn/Input/tlw_8.abi ¶

Natural optical activity of quartz

Executable: abinit
Keywords(s): DFPT, LONGWAVE, abinit
Topic(s): topic_longwave
Author(s): M. Royo and A. Zabalo

tests/tutorespfn/Input/tnlo_1.abi ¶

Structural optimisation

Executable: abinit
Keywords(s): abinit
Author(s): J. Zwanziger, M. Veithen, P. Ghosez

tests/tutorespfn/Input/tnlo_2.abi ¶

Linear and nonlinear response calculation for AlP Perturbations: electric fields & atomic displacements

Executable: abinit
Keywords(s): DFPT, NC, NONLINEAR, abinit
Author(s): J. Zwanziger, L. Baguet, M. Veithen

tests/tutorespfn/Input/tnlo_3.abi ¶

mrgddb input file

Executable: mrgddb
Keywords(s): mrgddb
Author(s): J. Zwanziger, M. Veithen, P. Ghosez

tests/tutorespfn/Input/tnlo_4.abi ¶

anaddb input file.

Executable: anaddb
Keywords(s): anaddb
Author(s): J. Zwanziger, M. Veithen, P. Ghosez

tests/tutorespfn/Input/tnlo_5.abi ¶

Finite difference calculation of d chi / d tau of AlP

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): J. Zwanziger, M. Veithen

tests/tutorespfn/Input/tnlo_6.abi ¶

Linear and nonlinear response calculation for AlP Perturbations: electric fields & atomic displacements. ‘Full’ DFPT computation of third derivatives in Nonlinear (dataset 7). Preceded by resolution of Second-order Sternheimer equations (dataset 5 and 6).

Executable: abinit
Keywords(s): DFPT, NC, NONLINEAR, abinit
Author(s): L. Baguet

tests/tutorespfn/Input/toptic_1.abi ¶

Prepare the computation of linear and non-linear optic properties of GaAs crystal: ground-state with few bands, then non-SCF with a larger number of bands, then ddk for different directions Note that the k point sampling shoud be finer for significant results. The cut-off energy is also too low.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): S. Sharma, X. Gonze

tests/tutorespfn/Input/toptic_2.abi ¶

Input file for optic code.

Executable: optic
Keywords(s): optic
Author(s): S. Sharma, X. Gonze

tests/tutorespfn/Input/toptic_3.abi ¶

Prepare the computation of linear optic properties (for the imaginary spectrum only) of GaAs crystal : ground-state with few bands, then non-SCF with a larger number of bands, then ddk for different directions Note that the k point sampling shoud be finer for significant results. The cut-off energy is also too low.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): S. Sharma, X. Gonze

tests/tutorespfn/Input/toptic_4.abi ¶

Input file for optic code.

Executable: optic
Keywords(s): optic
Author(s): S. Sharma, X. Gonze

tests/tutorespfn/Input/toptic_5.abi ¶

Input file for optic code to calculate the linear electro-optical coefficient

Executable: optic
Keywords(s): linear electro-optical coefficient, optic
Author(s): N. A. Pike, S. Sharma, X. Gonze

tests/tutorespfn/Input/tpolarization_1.abi ¶

Finite difference calculation of the Born effective charges of AlP

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): J. Zwanziger, M. Veithen

tests/tutorespfn/Input/tpolarization_2.abi ¶

Linear response calculation for AlP Perturbation: atomic displacements, strains, electric fields Finite difference calculation of the ddk

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): J. Zwanziger, M. Veithen

tests/tutorespfn/Input/tpolarization_3.abi ¶

Anaddb input file.

Executable: anaddb
Keywords(s): anaddb
Author(s): J. Zwanziger, M. Veithen, P. Ghosez

tests/tutorespfn/Input/tpolarization_4.abi ¶

Finite difference calculation of the clamped-ion piezoelectric constants of AlP

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): J. Zwanziger, M. Veithen

tests/tutorespfn/Input/tpolarization_5.abi ¶

Finite difference calculation of the clamped-ion piezoelectric constants of AlP

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): J. Zwanziger, M. Veithen

tests/tutorespfn/Input/tpolarization_6.abi ¶

Finite electric field calculation of AlP at clamped atomic positions

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): J. Zwanziger, M. Veithen

tests/tutorespfn/Input/trf1_1.abi ¶

Crystalline AlAs : computation of the total energy

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/tutorespfn/Input/trf1_2.abi ¶

Crystalline AlAs : computation of the total energy and forces in a distorted geometry

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/tutorespfn/Input/trf1_3.abi ¶

Crystalline AlAs : computation of the second derivative of the total energy

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): X. Gonze

tests/tutorespfn/Input/trf1_4.abi ¶

Crystalline AlAs : computation of the dynamical matrix at Gamma

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): X. Gonze

tests/tutorespfn/Input/trf1_5.abi ¶

Crystalline AlAs : computation of the response to homogeneous electric field and atomic displacements, at q=0

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): X. Gonze

tests/tutorespfn/Input/trf1_6.abi ¶

Crystalline AlAs : computation of the response to homogeneous electric field and atomic displacements, at q=X, q=L and an acoustic mode close to q=Gamma

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): X. Gonze

tests/tutorespfn/Input/trf2_1.abi ¶

Crystalline AlAs : computation of the phonon spectrum

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): J. Zwanziger, X. Gonze

tests/tutorespfn/Input/trf2_2.abi ¶

Crystalline AlAs : computation of the phonon spectrum

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): J. Zwanziger, X. Gonze

tests/tutorespfn/Input/trf2_3.abi ¶

Input file for anaddb

Executable: mrgddb
Keywords(s): mrgddb
Author(s): J. Zwanziger, X. Gonze

tests/tutorespfn/Input/trf2_4.abi ¶

!Input file for the anaddb code. Analysis of the AlAs DDB

Executable: anaddb
Keywords(s): anaddb
Author(s): J. Zwanziger, X. Gonze

tests/tutorespfn/Input/trf2_5.abi ¶

Input file for the anaddb code. Analysis of the AlAs DDB

Executable: anaddb
Keywords(s): anaddb
Author(s): J. Zwanziger, X. Gonze

tests/tutorespfn/Input/trf2_6.abi ¶

Input file for ‘band2eps.’ This data layout must be used, line-by-line.

Executable: band2eps
Keywords(s): band2eps
Author(s): J. Zwanziger, X. Gonze

tests/tutorespfn/Input/trf2_7.abi ¶

Input file for the anaddb code. Analysis of the SiO2 DDB

Executable: anaddb
Keywords(s): anaddb
Author(s): J. Zwanziger, X. Gonze

tutorial¶

tests/tutorial/Input/tbase1_1.abi ¶

H2 molecule in a big box

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/tutorial/Input/tbase1_2.abi ¶

H2 molecule in a big box This file to compute the total energy and forces as a function of the interatomic distance

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/tutorial/Input/tbase1_3.abi ¶

H2 molecule in a big box This file will optimize automatically the interatomic distance

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/tutorial/Input/tbase1_4.abi ¶

H2 molecule in a big box Print the charge density that corresponds to optimized interatomic distance.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/tutorial/Input/tbase1_5.abi ¶

H atom in a big box Same file as tbase1_1.abi, except that natom, typat, and xcart were changed, and that the input variables nband, nsppol, occ and occopt are used.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/tutorial/Input/tbase2_1.abi ¶

H2 molecule in a big box This file to optimize the H2 bond length, compute the associated total energy, then to compute the total energy of the isolated H atom.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/tutorial/Input/tbase2_2.abi ¶

H2 molecule in a big box This file to optimize the H2 bond length, compute the associated total energy, then to compute the total energy of the isolated H atom. Here, a double loop has been used.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/tutorial/Input/tbase2_3.abi ¶

H2 molecule in a big box This file to optimize the H2 bond length, compute the associated total energy, then to compute the total energy of the isolated H atom. Here, a double loop has been used.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/tutorial/Input/tbase2_4.abi ¶

H2 molecule in a big box This file to optimize the H2 bond length, compute the associated total energy, then to compute the total energy of the isolated H atom. Here, the ecut and acell are fixed : the double loop reduces effectively to a single loop.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/tutorial/Input/tbase2_5.abi ¶

H2 molecule in a big box Like tbase2_4.abi, except that GGA is used instead of LDA.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/tutorial/Input/tbase3_1.abi ¶

Crystalline silicon: computation of the total energy

Executable: abinit
Keywords(s): abinit

tests/tutorial/Input/tbase3_2.abi ¶

Crystalline silicon: computation of the total energy This input file will NOT work: nkpt does not agree with ngkpt and shiftk. The error message will be given in the “log” file.

Executable: abinit
Keywords(s): abinit

tests/tutorial/Input/tbase3_3.abi ¶

Crystalline silicon : computation of the total energy Convergence with respect to the number of k points.

Executable: abinit
Keywords(s): abinit

tests/tutorial/Input/tbase3_4.abi ¶

Crystalline silicon : computation of the optimal lattice parameter Convergence with respect to the number of k points.

Executable: abinit
Keywords(s): abinit

tests/tutorial/Input/tbase3_5.abi ¶

Crystalline silicon

Computation of the band structure. First, a SCF density computation, then a non-SCF band structure calculation.

Executable: abinit
Keywords(s): abinit

tests/tutorial/Input/tbase4_1.abi ¶

Crystalline aluminum : optimization of the lattice parameter at fixed number of k points and broadening.

Executable: abinit
Keywords(s): abinit

tests/tutorial/Input/tbase4_2.abi ¶

Crystalline aluminum : optimization of the lattice parameter

Convergence with respect to k points.

Executable: abinit
Keywords(s): abinit

tests/tutorial/Input/tbase4_3.abi ¶

Crystalline aluminum : computation of the total energy

Convergence with respect to k points

Executable: abinit
Keywords(s): abinit

tests/tutorial/Input/tbase4_4.abi ¶

Crystalline aluminum

A first step in the determination of the surface energy of aluminum : changing the orientation of the cell.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_UnitCell

tests/tutorial/Input/tbase4_5.abi ¶

Crystalline aluminum slab

Determination of the surface energy of aluminum : a minimal slab.

Executable: abinit
Keywords(s): abinit

tests/tutorial/Input/tbase4_6.abi ¶

Crystalline aluminum : computation of the total energy

Determination of the surface energy of aluminum : convergence with respect to the number of vacuum layers.

Executable: abinit
Keywords(s): abinit

tests/tutorial/Input/tbase4_7.abi ¶

Crystalline aluminum : computation of the total energy Determination of the surface energy of aluminum : convergence with respect to the number of vacuum layers.

Executable: abinit
Keywords(s): abinit

tests/tutorial/Input/tbase4_8.abi ¶

Crystalline aluminum : computation of the total energy

Determination of the surface energy of aluminum : convergence with respect to the number of vacuum layers.

Executable: abinit
Keywords(s): abinit

tests/tutorial/Input/tbasepar_1.abi ¶

Lead crystal. Parallelism over k-points

Executable: abinit
Keywords(s): NC, abinit

tests/tutorial/Input/tbasepar_2.abi ¶

FCC Fe (ferromagnetic for fun) with four atoms per cell Distorted with a A1 phonon, so as to keep the symmetry … Only one k point in the IBZ Test the parallelism over the spins

Executable: abinit
Keywords(s): NC, abinit

tests/tutorial/Input/tbs_1.abi ¶

Crystalline silicon Preparatory run for BS calculations

There are four datasets specified in this input: 1) Ground-state calculation to get the density. 2) NSCF run to generate the WFK file on a symmetric k-mesh (4x4x4, gamma-centered) 3) NSCF run to generate another WFK file on a shifted 4x4x4 k-mesh that breaks the symmetry of the BZ sampling 4) SCR calculation with the WFK file generated in the second dataset

Executable: abinit
Keywords(s): BSE, GW, abinit
Author(s): M. Giantomassi

tests/tutorial/Input/tbs_2.abi ¶

Crystalline silicon BS run: Tamm-Dancoff approximation solved with the Haydock algorithm.

Executable: abinit
Keywords(s): BSE, GW, abinit
Author(s): M. Giantomassi

tests/tutorial/Input/tbs_3.abi ¶

Crystalline silicon Convergence of the number of bands in the transition space.

Executable: abinit
Keywords(s): BSE, GW, abinit
Author(s): M. Giantomassi

tests/tutorial/Input/tbs_4.abi ¶

Crystalline silicon BS run: convergence in ecuteps

Executable: abinit
Keywords(s): BSE, GW, abinit
Author(s): M. Giantomassi

tests/tutorial/Input/tdftu_1.abi ¶

first run of the DFT+U tutorial

Executable: abinit
Keywords(s): DFTU, PAW, abinit

tests/tutorial/Input/tdftu_2.abi ¶

second run of the DFT+U tutorial

Executable: abinit
Keywords(s): DFTU, PAW, abinit

tests/tutorial/Input/tdftu_3.abi ¶

third run of the DFT+U tutorial

Executable: abinit
Keywords(s): DFTU, PAW, abinit

tests/tutorial/Input/tdftu_4.abi ¶

Fourth run of the DFT+U tutorial

Executable: abinit
Keywords(s): DFTU, PAW, abinit

tests/tutorial/Input/tfold2bloch_1.abi ¶

H6 Supercell Generates a 6 atom Hydrogen supercell with the multiplicity of 1:2:3 (x:y:z) Produces a WFK file to be analyzed with fold2bloch

Executable: abinit
Keywords(s): FOLD2BLOCH, PAW, abinit
Author(s): O. Rubel

tests/tutorial/Input/tfold2bloch_2.abi ¶

H6 Supercell Generates a 6 atom Hydrogen supercell with the multiplicity of 1:2:3 (x:y:z) Produce WFK file to be analyzed with fold2bloch

Executable: fold2Bloch
Keywords(s): FOLD2BLOCH, fold2Bloch
Author(s): O. Rubel

tests/tutorial/Input/tgw1_1.abi ¶

Crystalline silicon Calculation of the GW corrections Dataset 1: ground state calculation to get the density Dataset 2: NSCF run to produce the WFK file for 10 k-points in IBZ Dataset 3: calculation of the screening (epsilon^-1 matrix for W) Dataset 4: calculation of the Self-Energy matrix elements (GW corrections)

Executable: abinit
Keywords(s): GW, abinit
Author(s): F. Bruneval, M. Giantomassi, V. Olevano

tests/tutorial/Input/tgw1_2.abi ¶

Crystalline silicon Calculation of the GW corrections Dataset 1: ground state calculation Dataset 2: calculation of the WFK file for only Gamma point Dataset 3: calculation of the screening (epsilon^-1 matrix for W)

Executable: abinit
Keywords(s): GW, abinit
Author(s): F. Bruneval, M. Giantomassi, V. Olevano

tests/tutorial/Input/tgw1_3.abi ¶

Crystalline silicon Calculation of the GW corrections

Executable: abinit
Keywords(s): GW, abinit

tests/tutorial/Input/tgw1_4.abi ¶

Crystalline silicon Calculation of the GW corrections

Executable: abinit
Keywords(s): GW, abinit

tests/tutorial/Input/tgw1_5.abi ¶

Crystalline silicon Calculation of the GW corrections

Executable: abinit
Keywords(s): GW, abinit

tests/tutorial/Input/tgw1_6.abi ¶

Crystalline silicon Calculation of the GW correction to the direct band gap in Gamma Dataset 1: ground state calculation Dataset 2: calculation of the WFK file Dataset 3: calculation of the screening (epsilon^-1 matrix for W) Dataset 4: calculation of the Self-Energy matrix elements (GW corrections)

Executable: abinit
Keywords(s): GW, abinit
Author(s): F. Bruneval, M. Giantomassi, V. Olevano

tests/tutorial/Input/tgw2_1.abi ¶

Crystalline aluminum Create the WFK file for the GW calculation.

Executable: abinit
Keywords(s): GW, abinit
Author(s): F. Bruneval

tests/tutorial/Input/tgw2_2.abi ¶

Crystalline aluminum: create the screening file

Executable: abinit
Keywords(s): GW, abinit
Author(s): F. Bruneval

tests/tutorial/Input/tgw2_3.abi ¶

Crystalline aluminum: calculation of the quasi-particle Fermi energy

Executable: abinit
Keywords(s): GW, abinit
Author(s): F. Bruneval

tests/tutorial/Input/tgw2_4.abi ¶

Crystalline aluminum : perform the GW calculation at the bottom of the valence band Obtain the corresponding spectral function

Executable: abinit
Keywords(s): GW, abinit
Author(s): F. Bruneval

tests/tutorial/Input/tlruj_1.abi ¶

AFII NiO 4-atom cell | LRUJ utility | LMac 2022 Linear Response Hubbard U and Hund’s J (LRUJ) post-processing utility for the determination of said parameters in situ and ab initio

Executable: abinit
Keywords(s): DFTU, Hubbard U, Hunds J, LRUJ, PAW, UJDET, abinit, linear, response
Author(s): L. MacEnulty

tests/tutorial/Input/tlruj_2.abi ¶

AFII NiO 4-atom cell | LRUJ utility | LMac 2022 Linear Response Hubbard U and Hund’s J (LRUJ) post-processing utility for the determination of said parameters in situ and ab initio

Executable: abinit
Keywords(s): DFTU, Hund’s J, LRUJ, PAW, UJDET, abinit, linear, response
Author(s): L. MacEnulty

tests/tutorial/Input/tlruj_3.abi ¶

AFII NiO 4-atom cell | LRUJ utility | LMac 2022 Linear Response Hubbard U and Hund’s J (LRUJ) post-processing utility for the determination of said parameters in situ and ab initio

Executable: lruj
Keywords(s): DFTU, Hubbard U, LRUJ, PAW, UJDET, linear, lruj, response
Author(s): L. MacEnulty

tests/tutorial/Input/tlwf_1.abi ¶

Construct Lattice Wannier functions from phonon with SCDM-k method.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_LatticeWannier
Author(s): X. He

tests/tutorial/Input/tnuc_1.abi ¶

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_EFG, topic_SmartSymm
Author(s): J. Zwanziger

tests/tutorial/Input/tnuc_2.abi ¶

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_EFG, topic_SmartSymm
Author(s): J. Zwanziger

tests/tutorial/Input/tnuc_3.abi ¶

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_EFG, topic_SmartSymm
Author(s): J. Zwanziger

tests/tutorial/Input/tnuc_4.abi ¶

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_NMR, topic_DFPT
Author(s): J. Zwanziger

tests/tutorial/Input/tpaw1_1.abi ¶

Input for PAW1 tutorial Diamond at experimental volume

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Torrent

tests/tutorial/Input/tpaw1_2.abi ¶

Input for PAW1 tutorial Diamond at experimental volume Convergence with respect to the plane-wave cut-off

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Torrent

tests/tutorial/Input/tpaw1_3.abi ¶

Input for PAW1 tutorial Diamond at experimental volume Convergence with respect to the Double Grid plane-wave cut-off

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Torrent

tests/tutorial/Input/tpaw1_4.abi ¶

Input for PAW1 tutorial Diamond at experimental volume Computation of Density of States

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Torrent

tests/tutorial/Input/tpaw1_5.abi ¶

Input for PAW1 tutorial Diamond: etotal vs acell curve around equilibrium

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Torrent

tests/tutorial/Input/tpaw2_1.abi ¶

Input for PAW2 tutorial Nickel ferromagnetic fcc structure Testing ecut convergence

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Torrent

tests/tutorial/Input/tpaw2_2.abi ¶

Input for PAW2 tutorial Nickel ferromagnetic fcc structure Testing ecut convergence

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Torrent

tests/tutorial/Input/tpositron_1.abi ¶

Input for Positron tutorial First step of the tutorial on electron-positron annihilation Positron lifetime calculation within PAW Si, 2 atoms in the box

Executable: abinit
Keywords(s): PAW, POSITRON, abinit
Author(s): J. Wiktor

tests/tutorial/Input/tpositron_2.abi ¶

Input for Positron tutorial Second step of the tutorial on electron-positron annihilation Positron lifetime calculation within PAW Si monovacancy, “conventional” scheme

Executable: abinit
Keywords(s): PAW, POSITRON, abinit
Author(s): J. Wiktor

tests/tutorial/Input/tpositron_3.abi ¶

Input for Positron tutorial Third step of the tutorial on electron-positron annihilation Positron lifetime calculation within PAW Si monovacancy, self-consistent scheme

Executable: abinit
Keywords(s): PAW, POSITRON, abinit
Author(s): J. Wiktor

tests/tutorial/Input/tpositron_4.abi ¶

Input for Positron tutorial Fourth step of the tutorial on electron-positron annihilation Positron lifetime calculation within PAW Si monovacancy, relaxation effect

Executable: abinit
Keywords(s): PAW, POSITRON, abinit
Author(s): J. Wiktor

tests/tutorial/Input/tpositron_5.abi ¶

Input for Positron tutorial Fifth step of the tutorial on electron-positron annihilation Doppler spectrum calculation within PAW Si, 2 atoms in the box

Executable: abinit
Keywords(s): PAW, POSITRON, abinit
Author(s): J. Wiktor

tests/tutorial/Input/tpositron_6.abi ¶

Input for Positron tutorial Sixth step (part 1) of the tutorial on electron-positron annihilation Positron lifetime calculation within PAW - 12 valence electrons Si, 2 atoms in the box

Executable: abinit
Keywords(s): PAW, POSITRON, abinit
Author(s): J. Wiktor

tests/tutorial/Input/tpositron_7.abi ¶

Input for Positron tutorial Sixth step (part 2) of the tutorial on electron-positron annihilation Doppler spectrum calculation within PAW - 12 valence electrons Si, 2 atoms in the box

Executable: abinit
Keywords(s): PAW, POSITRON, abinit
Author(s): J. Wiktor

tests/tutorial/Input/tspin_1.abi ¶

Fe normal bcc structure for test of a ferromagnetic calculation The first dataset is without magnetization for comparison

Executable: abinit
Keywords(s): NC, abinit

tests/tutorial/Input/tspin_2.abi ¶

Fe fcc structure with two atoms per unit cell for test of antiferromagnetic This is the simplest fcc structure compatible with a X point spiral

Executable: abinit
Keywords(s): NC, abinit

tests/tutorial/Input/tspin_3.abi ¶

Fe fcc structure with two atoms per unit cell for test of antiferromagnetic This is the simplest fcc structure compatible with a X point spiral

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_ElecDOS, topic_AtomCentered

tests/tutorial/Input/tspin_5.abi ¶

Single Ta atom in a big box (BCC), treated with spin-orbit coupling.

Executable: abinit
Keywords(s): NC, abinit

tests/tutorial/Input/tspin_6.abi ¶

Bismuth atom, isolated, in a supercell - with and without spin-orbit coupling.

Executable: abinit
Keywords(s): PAW, abinit

tests/tutorial/Input/ttddft_1.abi ¶

N2 system. Excited state computation, using LDA/TDLDA

Executable: abinit
Keywords(s): TDDFT, abinit

unitary¶

tests/unitary/Input/tfftfftw3_01.abi ¶

Unit tests for FFTW3 routines (fftalg=312, ndat=1, nthreads=1)

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfftfftw3_02.abi ¶

Unit tests for FFTW3 routines (fftalg=312, ndat=4, nthreads=1)

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfftfftw3_03.abi ¶

Unit tests for FFTW3 routines (fftalg=312, ndat=1, nthreads=4)

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfftfftw3_04.abi ¶

Unit tests for FFTW3 routines (fftalg=112, ndat=4, nthreads=4)

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfftfftw3_05.abi ¶

Unit tests for MPI-FFTW3 routines (fftalg=312, ndat=1, nthreads=0)

Executable: fftprof
Keywords(s): MPI_FFT, fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfftfftw3_06.abi ¶

Unit tests for MPI-FFTW3 routines (fftalg=312, ndat=3, nthreads=0)

Executable: fftprof
Keywords(s): MPI_FFT, fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfftgw_01.abi ¶

Test the FFT routines used in the GW code with (complex arguments, no threads).

Executable: fftprof
Keywords(s): GW, fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfftgw_02.abi ¶

Test the FFT routines used in the GW code with (complex arguments, up to 4 threads).

Executable: fftprof
Keywords(s): GW, fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfftgw_03.abi ¶

Test the FFT routines used in the GW code with complex arguments, ndat=4, up to 4 threads.

Executable: fftprof
Keywords(s): GW, fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfftmkl_01.abi ¶

Unit tests for DFTI-MKL routines (fftalg=512, ndat=1, nthreads=1)

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfftmkl_02.abi ¶

Unit tests for DFTI-MKL routines (fftalg=512, ndat=4, nthreads=1)

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfftmkl_03.abi ¶

Unit tests for MKL-DFTI routines (fftalg=512, ndat=1, nthreads=4)

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfftmkl_04.abi ¶

Unit tests for MKL-DFTI routines (fftalg=112, ndat=4, nthreads=4)

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfftsg_01.abi ¶

Unit tests for Goedecker routines (fftalg=112, ndat=1, nthreads=1)

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfftsg_02.abi ¶

Unit tests for Goedecker routines (fftalg=112, ndat=4, nthreads=1)

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfftsg_03.abi ¶

Unit tests for Goedecker routines (fftalg=112, ndat=1, nthreads=4)

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfftsg_04.abi ¶

Unit tests for Goedecker routines (fftalg=112, ndat=4, nthreads=4)

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfftsg_05.abi ¶

Test SG2002 MPI-FFT library with ndat=1.

Executable: fftprof
Keywords(s): MPI_FFT, fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfftsg_06.abi ¶

Test SG2002 MPI-FFT library with ndat=3.

Executable: fftprof
Keywords(s): MPI_FFT, fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfourdp_01.abi ¶

Test fourdp with 1 thread and ndat=1

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfourdp_02.abi ¶

Test fourdp up to 4 threads (ndat=1)

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfourwf_01.abi ¶

Test fourwf with 1 thread, ndat=1 and istwfk = 1

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfourwf_02.abi ¶

Test fourwf with 1 thread, ndat=1 and istwfk = 2

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfourwf_03.abi ¶

Test fourwf up to 4 threads, ndat=1 and istwfk = 1

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfourwf_04.abi ¶

Test fourwf with ndat=4, nthreads=1 and istwfk = 1 TODO: fftalg 410 is still buggy when ndat > 1.

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfourwf_05.abi ¶

Test fourwf with ndat=4, up to nthreads=4 and istwfk = 1 TODO: fftalg 410 is still buggy when ndat > 1.

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfourwf_06.abi ¶

Test fourwf with ndat=1 and istwfk = 2

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfourwf_07.abi ¶

Test fourwf with ndat=1 and istwfk = 3 TODO: 411, 412 are buggy

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfourwf_08.abi ¶

Test fourwf with ndat=1 and istwfk = 4 TODO: 411, 412 are buggy

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfourwf_09.abi ¶

Test fourwf with ndat=1 and istwfk = 5 TODO: 411, 412 are buggy

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfourwf_10.abi ¶

Test fourwf with ndat=1 and istwfk = 6 TODO: 411, 412 are buggy

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfourwf_11.abi ¶

Test fourwf with ndat=1 and istwfk = 7 TODO: 411, 412 are buggy

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfourwf_12.abi ¶

Test fourwf with ndat=1 and istwfk = 8 TODO: 411, 412 are buggy

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/tfourwf_13.abi ¶

Test fourwf with ndat=1 and istwfk = 9 TODO: 411, 412 are buggy

Executable: fftprof
Keywords(s): fftprof
Author(s): M. Giantomassi

tests/unitary/Input/ttransposer_01.abi ¶

Test the transposer for linear algebra to KGB parallelisation.

Executable: testtransposer
Keywords(s): testtransposer
Author(s): J. Bieder

v1¶

tests/v1/Input/t00.abi ¶

Yb cristal, self-consistent Very quick built-in test, to check that ABINIT works.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t01.abi ¶

Bulk Aluminium, FCC, with 2 special points, occopt=4 and tsmear=0.05 . Designed to test the treatment of metals, using the “cold smearing” of N. Marzari , with a=-.5634 (minimization of the bump).

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t02.abi ¶

Bulk Aluminium, FCC, with 2 special points, occopt=5 and tsmear=0.05. Designed to test the treatment of metals, using the “cold smearing” of N. Marzari , with a=-.8165 (monotonic function in the tail).

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_BandOcc

tests/v1/Input/t03.abi ¶

Bulk Aluminium, FCC, with 2 special points, occopt=6 and tsmear=0.05. Designed to test the treatment of metals, with the Gaussian-Hermite smearing of Methfessel and Paxton. Also test the use of fband instead of nband.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t04.abi ¶

Bulk Aluminium, FCC, with 2 special points, occopt=7 and tsmear=0.05. Designed to test the treatment of metals, with the Gaussian smearing

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_BandOcc

tests/v1/Input/t05.abi ¶

Bulk Aluminium, FCC, with 2 special points, occopt=3 and tsmear=0.02. Designed to test the treatment of metals, with a finite temperature corresponding to about 6300 Kelvin. Use fftalg=400

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t07.abi ¶

Bulk Aluminium, FCC, with 10 special points, occopt=7 and tsmear=0.05 . Start from the wavefunctions of case 4, reformatted by case 6. Ask to compute the DOS. See the WARNING described in case 6. Cannot use more that 2 processors due to t04.abi

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_ElecDOS

tests/v1/Input/t08.abi ¶

O2 molecule, treated like a metal (there is a degeneracy at the Fermi level), occopt=4 and tsmear=0.04 , with nsppol=2 . Use spinat to polarize the molecule at start. Gives total energy of -32.09317 Hartree This test can be used to check the accuracy of stresses in the spin-polarized case. Setting acell(1:2) to 7.005 and 6.995 gives ETOT -32.090846193972 and -32.095501753750, ucvol 441.63023 and 440.37023 so that the estimation of stress by d(Etot)/d(Vol) gives 3.6948887E-03, to be compared with sigma(1)=3.6949713786E-03 and sigma(2)=3.6949681083E-03 from the present test (the degeneracy is slightly lifted because of incomplete convergence, using tolvrs 1.0d-12 instead of toldfe gives at least 8 identical digits for both sigma values).

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t09.abi ¶

O2 molecule, treated as a spin-polarized molecule, with fixed occupation numbers (occopt=2), with nsppol=2 . Gives total energy of -32.09792 Hartree

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t10.abi ¶

Isolated Helium atom (see below). Treated without any XC energy (ixc=0). The total energy is -1.9442 Ha. 10.-20. Isolated Helium atom tests. These tests exercise different xc functionals, in the spin-unpolarized case. The helium atom is isolated in a box of size 5x5x5, with one special point (¼ ¼ ¼), 200 Ha cut-off, used with a potential close to the bare He potential (erfc with 0.001 bohr decay length). Errors due to the smallness of the supercell size are on the order of 1 mHa, as well as those due to the representation of the Coulomb potential by a erfc function. The remaining is due to finiteness of the basis set. The estimation of the latter errors is presented in the test_cases 17 and 18. In all these tests, intxc=0.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc

tests/v1/Input/t11.abi ¶

Isolated Helium atom. Treated with LDA, Teter rational polynomial parametrization (4/93) (ixc=1). The total energy is -2.8275 Ha.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc

tests/v1/Input/t12.abi ¶

Isolated Helium atom. Treated with LDA, Perdew-Zunger-Ceperley-Alder (ixc=2). The total energy is -2.8278 Ha. For speed-up, it begins with the wavefunctions from test 11.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc

tests/v1/Input/t13.abi ¶

Isolated Helium atom. Treated with LDA, old Teter rational polynomial parametrization (4/91) (ixc=3). The total energy is -2.8279 Ha. For speed-up, it begins with the wavefunctions from test 11.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc

tests/v1/Input/t14.abi ¶

Isolated Helium atom Treated with LDA, Wigner functional (ixc=4). The total energy is -2.8126 Ha. For speed-up, it begins with the wavefunctions from test 11.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc

tests/v1/Input/t15.abi ¶

Isolated Helium atom (see above). Treated with LDA, Hedin-Lundqvist functional (ixc=5). The total energy is -2.8335 Ha. For speed-up, it begins with the wavefunctions from test 11.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc

tests/v1/Input/t16.abi ¶

Isolated Helium atom (see above). Treated with LDA, “X-alpha” functional (ixc=6). The total energy is -2.7172 Ha. For speed-up, it begins with the wavefunctions from test 11.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc

tests/v1/Input/t17.abi ¶

Isolated Helium atom (see above) Treated with LDA, Perdew-Wang 92 (ixc=7). The one dimensional treatment of this He in the LDA gives the total energy of -2.834 Ha (atom0 code). Here, the answer is -2.8280 Ha. Going to 250 Ha cut-off gives -2.8302 Ha. Going to 300 Ha cut-off gives -2.8316 Ha. Going to 350 Ha cut-off gives -2.8325 Ha. For speed-up, it begins with the wavefunctions from test 11.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc

tests/v1/Input/t18.abi ¶

Isolated Helium atom (see above) Treated with the exchange-only part of Perdew-Wang 92 (ixc=8). For speed-up, it begins with the wavefunctions from test 11.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc

tests/v1/Input/t19.abi ¶

Isolated Helium atom (see above). Treated with PBE GGA (ixc=11). The one dimensional treatment of this He in the PBE GGA gives the total energy of -2.893 Ha see Y. Zhang, W. Yang, Phys. Rev. Lett. 80, 890 (1998). Here, the answer is -2.8853 Ha. Going to 250 Ha cut-off gives -2.8877 Ha. Going to 300 Ha cut-off gives -2.8892 Ha. Going to 350 Ha cut-off gives -2.8901 Ha. For speed-up, it begins with the wavefunctions from test 11.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc

tests/v1/Input/t20.abi ¶

Isolated Helium atom (see above). Treated with the exchange-only part of PBE (ixc=12). For speed-up, it begins with the wavefunctions from test 11.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc

tests/v1/Input/t21.abi ¶

Isolated Hydrogen atom (see above) Treated with LSD, Teter rational polynomial parametrization (4/93) (ixc=1). The total energy is -0.4792 Ha. Also additional tests concerning the kinetic energy density calculation, the gradient of electronic density calculation and the Laplacian of electronic density calculation are performed.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_spinpolarisation, topic_xc

tests/v1/Input/t22.abi ¶

Isolated Hydrogen atom (see above) Treated with LSD, Perdew-Wang 92 (ixc=7). The one dimensional treatment of H in the LSD gives the total energy of -13.00 eV, that is -0.478 Ha see J.P. Perdew et al , Phys. Rev. B 46, 6671 (1992) (maybe not very accurate!) Here, the answer is -0.4792 Ha. Going to 100 Ha cut-off gives -0.4795 Ha. Going to 150 Ha cut-off gives -0.4798 Ha. Keeping 70 Ha cut-off, but going to 0.002 bohr decay length gives a lowering in energy on the order of 0.00003 Ha. Increasing the cell size to 8x8x8, while keeping ecut to 70 Ha cut-off and 0.005 bohr decay length gives -0.4783 Ha. For speed-up, it begins with the wavefunctions from test 21.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc

tests/v1/Input/t23.abi ¶

Isolated Hydrogen atom (see above) Treated with PBE GGA (ixc=11). The one dimensional treatment of H in the PW91 GGA-II gives the total energy of -13.63 eV, that is -0.501 Ha see J.P. Perdew et al , Phys. Rev. B 46, 6671 (1992) (maybe not very accurate!) Here, the answer is -0.499583 Ha. Going to 100 Ha cut-off gives -0.5001 Ha. Going to 150 Ha cut-off gives -0.5002 Ha. For speed-up, it begins with the wavefunctions from test 21.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc

tests/v1/Input/t24.abi ¶

Isolated Hydrogen atom (see above) Treated with PBE GGA (ixc=11), with intxc=1. The total energy is -0.499588 Ha For speed-up, it begins with the wavefunctions from test 23.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc

tests/v1/Input/t25.abi ¶

Isolated Hydrogen atom. Treated with the Fermi-Amaldi correction (ixc=20), so that this corresponds to exact cancellation of the Hartree and XC contributions, as it should for Hydrogen atom. Examine the 1s-2s splitting, that should be equal to 0.375 Ha, and is obtained at 0.368 Ha (so within 2%), with the chosen ecut and acell. This quantity converges much faster to the correct value than either the total energy or the 1s eigenenergy. Also test effmass_free. A value 10 times bigger than the usual electron mass leads to a 10-fold contraction of the system. The 1s-2s splitting is multiplied by 10 exactly, provided ecut, acell and the smearing of the potential at origin are scaled appropriately.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc, topic_Artificial

tests/v1/Input/t28.abi ¶

Helium FCC solid, using bare potential, but a relatively low cut-off. Cell parameter is 6.505 Bohr , 2 k points are used. PBE GGA. Combined with test 29, it is used to test the accuracy of the stress calculation. Output of the code are as follows : Energy=-2.835212586 Ha, volume=68.814809 Bohr^3, stress=6.03381838E-04 Ha/Bohr^3

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc

tests/v1/Input/t29.abi ¶

Helium FCC solid, treated like tests 28, but with slightly different acell. Cell parameter is 3* 6.495 Bohr. Output of the code are as follows : Energy=-2.835403622 Ha, volume=68.497934 Bohr^3, stress=6.02356634E-04 Ha/Bohr^3 Now, we combine test 28 and 29, to get estimation of the stress at cell parameter 6.500 Bohr. From the energy and volume, the stress is evaluated by a finite difference formula ( stress=d(Etot)/d(Vol) ), giving 6.0287495E-04 Ha/Bohr^3 . From the stresses, the interpolation is 6.0286924E-04 Ha/Bohr^3 .

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc

tests/v1/Input/t30.abi ¶

Helium atom in a box, with Fermi-Amaldi correction (ixc=20), that for Z=2, is equivalent to OEP or Hartree-Fock. Otherwise, similar to test 11.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc

tests/v1/Input/t31.abi ¶

Isolated tin atom, with PseudosTM_pwteter/50sn.pspnc pseudopotential (Troullier-Martins), to be compared with the result of test 32. The size of the box is 12x12x12, One k-point (¼ ¼ ¼) is used. 8 elements of symmetry are present. The cut-off is 14 Hartree. The energy levels (eV) are found at -7.162, -0.273 and -0.228 (two-fold deg) The difference between these energy levels is 6.889 and 0.045. Going to larger unit cells decrease the latter difference (14x14x14 makes it 0.010).

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t32.abi ¶

Isolated tin atom, with PseudosHGH_pwteter/50sn.4.hgh pseudopotential (Hartwigsen-Goedecker-Hutter), to be compared with the result of test 31. Same geometry, same cut-off. The energy levels (eV) are found at -7.019, -0.131, and -0.085 (two-fold deg) The difference between these energy levels is 6.888 and 0.046. For speed-up, it begins with the wavefunctions from test 31.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t33.abi ¶

Isolated carbon atom, with PseudosTM_pwteter/6c.pspnc pseudopotential Test a non-spherical, spin-polarized atom, with nsym=2. In order to have a fast computation, the cut-off, 19Ha, is not large enough for good convergence, as well as the box size 9x9x9. With better convergence parameters, it can be used to find the atomization energy of carbon-containing molecules.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t34.abi ¶

Isolated lead atom, with pseudopotential generated in LLN, from the code of Mike Teter. 6 6 6 box and 5 Ha , for speed. Spherically symmetric, without spin-polarization. ixc=3.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t35.abi ¶

Isolated silicon atom, with phoney pseudopotential (back in 1991 !). 6 6 6 box and 5 Ha, for speed. Spherically symmetric, without spin-polarization. ixc=3.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t36.abi ¶

Isolated oxygen atom, with pspnc pseudopotential. 6 6 6 box and 15 Ha, for speed. Spherically symmetric, without spin-polarization. ixc=1. It has non-linear core correction, but because of an insufficient cut-off, and the use of intxc=1, the density is slightly negative at few points. The present test makes sure that this is properly handled.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t37.abi ¶

Isolated aluminum atom, with fhi pseudopotential. kpt=¼ ¼ ¼ Spherically symmetric, without spin-polarisation. ixc=7 (CA Perdew Wang). Here, computed with a 12x12x12 box, and ecut=13.5, one gets a minimum sp separation of 4.959 eV, and a p-degeneracy lifting of 0.090 eV. The sp separation from an atomic code is 5.046 eV. Computed in ABINIT with a 16x16x16 box, and ecut=20, one gets a minimum sp separation of 5.039 eV, and a p-degeneracy lifting of 0.008 eV.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t38.abi ¶

Ytterbium, fcc structure, one atom per primitive cell, similar to test #4 of built-in, except that nstep=1, and the pseudopotential differs : format 5, translated from PseudosTM_pwteter/70yb.pspnc (format 1). The translation slightly changes the result, at the level of 2 microHa.

Executable: abinit
Keywords(s): NC, abinit
Author(s): G. Zerah

tests/v1/Input/t39.abi ¶

3H2 molecule with distant atoms : probe the use of the spinat variable Use spin-polarized mode, spinor mode, as well as antiferromagnetic mode. Even consider an initialization with reather crazy, nearly ferromagnetic spinat. Use PseudosGTH_pwteter/01h.pspgth, in a 8 8 16 box, with 15 Ha cut-off. Separation is 4 bohr. Consider anti-parallel spin configuration, which is the favoured one for this distance. Get total energy of -0.981 839 Ha . Note that the spin-polarization is not complete. Non-spin -polarized configuration (nsppol=1) gives -0.976 126 Ha .

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_spinpolarisation

tests/v1/Input/t40.abi ¶

Diamond : vacancy. This test is for testing a large number of atoms (63 atoms), with a large number of plane waves (unlike test42). Small number of line minimisations, of course.

Executable: abinit
Keywords(s): CML, NC, abinit
Topic(s): topic_AtomManipulator

tests/v1/Input/t41.abi ¶

Mo surface, with 10 atom per cell. Not very large, but the number of bands make it a medium-size problem : 36 bands.

Executable: abinit
Keywords(s): CML, NC, abinit

tests/v1/Input/t42.abi ¶

Test the geometry builder : - H2O molecule repeated four times, with rotations and translations - Si (100) unreconstructed surface : 2*2*2 objects of eight atoms - 16 H atoms at the bottom This test is not realistic (it would take too much time).

Executable: abinit
Keywords(s): CML, NC, abinit
Topic(s): topic_AtomManipulator

tests/v1/Input/t43.abi ¶

Test the geometry builder, and the non-ordering of atoms : Same thing as test 42, but with an other order for the input of atoms. Also permutes objects a and b , to check whether everything is OK.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_AtomManipulator

tests/v1/Input/t44.abi ¶

Test the option ionmov=4. 8-atom Si cube, non spin-polarized. Same test as number 22a of fast, except for the change of ionmov, no reading of wavefunctions, iscf to 2, and different tolerance criteria.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_GeoOpt

tests/v1/Input/t45.abi ¶

Test the option ionmov=4. Si2 molecule, spin-polarized. Same test as number 16 of fast, except for the change of ionmov, no reading of wavefunctions, iscf to 2, and different tolerance criteria.

Cannot be executed in parallel: — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t46.abi ¶

Si2 molecule, spin-polarized. Take the wavefunctions from test 45, and converge them further for initialisation of test 47. Cannot be executed in parallel: — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t47.abi ¶

Si2 molecule, spin-polarized. Test the option iscf=1 (eigenvalues of the SCF cycle). Start from the wavefunctions of test 46. Cannot be executed in parallel: — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t48.abi ¶

Si2 molecule, spin-polarized Same as test 45, but use ithe default densfor_pred=2 instead of densfor_pred=1. Cannot be executed in parallel: — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t49.abi ¶

Si2 molecule, spin-polarized. Same as test 45, but use densfor_pred=3 instead of densfor_pred=1. Cannot be executed in parallel: — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t50.abi ¶

Si2 molecule, spin-polarized Same as test 45, but use densfor_pred=3 instead of densfor_pred=1, and iscf=7 instead of iscf=2. Si2 molecule, spin-polarized. Same as test 45, but use densfor_pred=3 instead of densfor_pred=1. Cannot be executed in parallel: — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t51.abi ¶

Al2 molecule, inversion point shifted from the origin, ixc=0, kpt=¼ ¼ ¼, nsym=4. Large number of bands (20 instead of 3). 8 first SCF steps with simple mixing algorithm, mixing factor ⅕. Slow convergence. Computation of the hermitian dielectric matrix at the 8^th step. The inverse of the dielectric matrix is then used as preconditioning. A factor of 20 is gained on each step. Largest eigenvalue value of the dielectric matrix is 5.712 (a mixing factor of ⅓ would have been enough, but ⅕ is faster). A second eigenvalue is close : 5.531 .

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t52.abi ¶

Same system as for case 51. Determination of the largest SCF eigenvalue by brute force : iscf=1 . Get 5.647 . The symmetries make the largest eigenvalue of the Hermitian TC dielectric matrix not appear here, so that this value is to be compared with 5.531.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t53.abi ¶

Si2 molecule, spin-polarized. ixc=0. 7 states for each spin. First, converge using mixing factor, then evaluate RPA dielectric matrix, and use it for convergence.

Executable: abinit
Keywords(s): abinit

tests/v1/Input/t54.abi ¶

Same as case 53, but exchange-correlation included. The convergence is not as good as in case 53, but still much better than simple mixing.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t55.abi ¶

Molybdenum slab : 5 layers of Mo + 3 layers of vacuum, ixc=0 . Central layer is slightly displaced, to break the symmetry. Metallic occupation numbers. Only 20 bands, while at least 15 are needed. Use iscf=2, start with default metallic preconditioner, damped (diemix=0.5d0). A factor of 2 is gained at each iteration. Then evaluate RPA matrix eigenvalues using the extrapolation, and including the metallic correction. Largest are 3.2541E+01 1.2089E+01 6.1305E+00 . Then, uses the dielectric matrix preconditioning to converge. No damping is needed. A factor of about 10 is gained at each iteration on average.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t56.abi ¶

Same system as for case 55. Evaluate eigenvalue of the standard SCF cycle. Find -2.68. This explains the damping needed in case 55.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t57.abi ¶

Again Molybdenum slab, with ixc=1. 3 k-points. 20 bands. Use iprcel=45 for SCF cycle. toldff=5.0d-5 is reached in only 8 cycles. With iscf=5, it is reached in 10 cycles.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t58.abi ¶

Same as test 57, but with mkmem=0.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t59.abi ¶

Test multi-dataset mode. Si diamond. 2 datasets, with index 2 and 57 (!). No advanced features like get variables. Rather fast.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t60.abi ¶

Test multi-dataset mode. H2 molecule in a box (psp PseudosTM_pwteter/1h.pspnc). acell constant, small (7 5 5). 10 different values of ecut (convergence study). Use getxred=-1.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t61.abi ¶

Test multi-dataset mode. H2 molecule in a box of increasing size. Use ecut=12 (see previous test). 5 different values of acell (convergence study). Use getxcart=-1.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t62.abi ¶

Test multi-dataset mode. Al metal, 10 k points. Vary tsmear (0.08; 0.08; 0.04; 0.02). Start from the output wfs of the previous dataset.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t63.abi ¶

Test multi-dataset mode. Al metal, 10 k points. Start from the output wfs of the previous dataset. Compute tsmear=0.01. Test the idea of using one input file for different runs. The input file is the same as for test 63, except for the addition of one dataset.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t64.abi ¶

Test multi-dataset mode. H2 molecule in a box of increasing size. Same as test 61, except that it reads previous wavefunctions (use getxcart=-1 and getwfk=-1). mkmem/=0 .

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t65.abi ¶

Test multi-dataset mode. H2 molecule with 1 and 4 k points. (use getxcart=-1 and getwfk=-1). Convergence study with k points.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t66.abi ¶

Test multi-dataset mode. H2 molecule with 1 k points. Use getxcart=-1 and getwfk=-1 : first perform a geometry optimization, with minimal number of bands, then compute more bands at fixed geometry, with an increased ecut.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t67.abi ¶

Compute an optimal densty parameter for N. Atomic computation, using multi-dataset mode.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t68.abi ¶

Compute an optimal densty parameter for N2. Molecular computation, using multi-dataset mode.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t69.abi ¶

Excited states of the Mg atom, with (ixc=1, spin-polarized Teter functional). Use the multi-dataset mode. Can be compared with the results in Vasiliev et al, PRL 82, 1919 (1999). With the values acell 18, ecut 3.5, nband2 10, the present test generates KS diff=3.46eV, TDLDA(1S1P)=4.48eV, TDLDA(1S3P)=2.81eV With the values acell 22, ecut 3.5, nband2 22, ABINIT generates KS diff=3.40eV , TDLDA(1S1P)=4.35eV, TDLDA(1S3P)=2.77eV Vasiliev gets KS diff=3.39eV, TDLDA(1S1P)=4.34eV, TDLDA(1S3P)=2.79eV

Executable: abinit
Keywords(s): NC, TDDFT, abinit
Topic(s): topic_TDDFT

tests/v1/Input/t70.abi ¶

Same as test 69, but with another xc functional (ixc=7, PW92 LSD) With the values acell 18, ecut 3.5, nband2 10, the present test generates KS diff=3.46eV, TDLDA(1S1P)=4.45eV, TDLDA(1S3P)=2.84eV

Executable: abinit
Keywords(s): NC, TDDFT, abinit
Topic(s): topic_TDDFT

tests/v1/Input/t71.abi ¶

Same as test 57, but with iprcel=55 (RPA dielectric matrix)

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t72.abi ¶

Same as test 57, but with ixc=1, and iprcel=65 (electronic dielectric matrix)

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t73.abi ¶

Same as test 57, but with ixc=7, and iprcel=65 (electronic dielectric matrix)

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t74.abi ¶

Test multi-dataset mode. H2 molecule with 1 k points. Convergence study, using a geometric series for ecut.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t75.abi ¶

Same as test 66, H2 molecule with 1 k points, but uses the restartxf=-1 option to test the output of the HIST.nc file. Note that HIST.nc is not read since one should introduce a getrestartxf variable.

Executable: abinit
Keywords(s): abinit

tests/v1/Input/t76.abi ¶

2 special k point Si in 2-atom diamond unit cell. Test ecutsm. Determine a smooth etot vs acel curve (one can try with ecutsm=0.0d0 to see the difference !) Stress is correct. For example, at acell=10.10 (volume=2.5757525E+02), one obtains etotal=-8.7850566628 at acell=10.12 (volume=2.5910843E+02), one obtains etotal=-8.7851433215, giving a finite-difference estimate of the stress ( d(etotal)/d(volume) ) at 10.11 to be -5.6522d-5, while the code gives -5.6582015717E-05

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t77.abi ¶

2 special k point Si in 2-atom diamond unit cell. Test dilatmx. Increase it, the number of planewaves increases, but the total energy stays practically the same. The small fluctuations (-8.7967199088907, -8.7967198524822, -8.7967198520954 ) come from varying the FFT grid size, with effect on the xc functional. It has been checked that using exactly the same FFT grid for the three cases gives the same energy. It has been checked also that larger fluctuations arise with intxc=0.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t78.abi ¶

2 special k point Si in 2-atom diamond unit cell. Optimization of unit cell volume (optcell=1). Use 2 datasets, and the variable getcell.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_GeoOpt

tests/v1/Input/t79.abi ¶

H2 molecule in a cell of variable size along the H2 chain => H polymer. Optimization of cell size and atomic distances (optcell=4).

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_GeoOpt

tests/v1/Input/t80.abi ¶

Mg crystal, 1 atom per unit cell. Start with deformed FCC lattice, optimize the lattice towards FCC (optcell=2). Also test the output of the HIST.nc file (restartxf==-1)

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_GeoOpt

tests/v1/Input/t81.abi ¶

Mg crystal, 1 atom per unit cell. Start with deformed FCC lattice, optimize the lattice towards FCC, with conservation of volume (optcell=3).

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_GeoOpt

tests/v1/Input/t82.abi ¶

Mg bi-dimensional layer, 1 atom per unit cell. Start with deformed 2D hexagonal lattice, optimize the lattice towards hexagonal, with conservation of inter-layer distance (optcell=7).

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_GeoOpt

tests/v1/Input/t83.abi ¶

2 special k point Si in 2-atom diamond unit cell. Double-loop over acell and ecut using series

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_multidtset

tests/v1/Input/t84.abi ¶

2 special k point Si in 2-atom diamond unit cell. Double-loop over acell and ecut using metacharacters only.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_multidtset

tests/v1/Input/t85.abi ¶

SiH4 : optimize the geometry with partially constrained atomic positions. 1 special k-point, in a box 8x8x8 (too small), and 8Ha cut-off. Test ionmov=2 Permutes the three axes x,y,z in three datasets. Since the initialization is different, the three datasets deliver slightly different results, though quite close to each others. Should be identical at convergence.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t86.abi ¶

SiH4 : molecular dynamics with partially constrained atomic positions. 1 special k-point, in a box 8x8x8 (too small), and 8Ha cut-off. Test ionmov=1

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t87.abi ¶

H atom (spin-unpolarized in a medium size cubic box, k=0 0 0 similar to test 1 of fast) Using multi-dataset mode, examine the following combinations of fftalg and istwfk : (112,2),(112,1),(111,1),(111,2),(110,2),(110,1), (100,1), then compute the energy with nstep=0 for (112,2) and (112,1). Then again SCF test for (400,1), (401,1), (402,1). For the second dataset, reads the wavefunctions of the first dataset.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_multidtset

tests/v1/Input/t88.abi ¶

H atom, similar to test 87, except that the box is not cubic, but only parallelipipedic (not even a rectangle parallelipiped). However, the primitive vectors describe the same lattice as in case 87, so that the results must be identical to those of test 87, even if a different FFT grid is used. That is what is observed.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t89.abi ¶

Mg atom, in a big box, displaced from the center, test different k points with time-reversal symmetry, and different fftalg values.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t90.abi ¶

Si 8-atom cube. Test the symmetrizer : generate the full set of atoms from the symmetry operations and an irreducible set of atoms.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t91.abi ¶

Crazy 4-atom Si cell. Test the symmetrizer. Dataset 1 : Full set of symmetries and full set of atoms, Dataset 2 : Spatial group index is given, with an irreducible set of atoms Dataset 3 : Spatial group index is given, with a full set of atoms, and checks are performed.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t92.abi ¶

Crazy 8-atom Si cell. Test the symmetrizer: Fast test for the same orthorhombic group, uses different orientations. Note : since the sets of atoms generated for different orientations are not equivalent, the final energies also differ.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t93.abi ¶

Crazy orthorhombic 16-atoms Si cell. Test the symmetrizer. Long test for all possible orientations and origin choices. Dataset 1-6 : space group origin choice 1 Dataset 7-12 : space group origin choice 2 Dataset 1,7; 2,8; 3,9; 4,10; 5,11; and 6,12 all the possible orientations. Note : since the sets of atoms generated for different orientations are not equivalent, the final energies also differ.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t94.abi ¶

Crazy tetragonal Si cell with 8 atoms. Test the symmetrizer. Used to test the generation of symmetry matrices from input spatial group, P42/mnm Dataset 1 : Full set of atoms Dataset 2 : Irreducible unit cell.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t95.abi ¶

Crazy cubic Si cell with 4 atoms. Test the symmetrizer. Test for cubic space group with two possible origin choices: Dataset 1 and 2 : first origin choice Dataset 1 : Irreducible unit cell and space group Dataset 2 : Full set of atoms and space group Dataset 3 and 4 : second origin choice Dataset 3 : Irreducible unit cell and space group Dataset 4 : Full set of atoms and full set of symmetry.

Executable: abinit
Keywords(s): NC, abinit

tests/v1/Input/t96.abi ¶

Al2O3 cell in rhombohedric cell with different axes. Dataset 1 : Rhombohedral axes; full set of symmetries and full set of atoms Dataset 2 : Rhombohedral axes; irreducible unit cell and space group Dataset 3 : Hexagonal axes; irreducible unit cell and space group Dataset 4 : Hexagonal axes; full unit cell and space group The results are equivalent for Dataset 1 and 2 and Dataset 3 and 4.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_UnitCell

v10¶

tests/v10/Input/t01.abi ¶

Test the post identification of more symmetric structures obtained after geometry optimization Consider diamond and graphene, with low ecut and number of k points.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/v10/Input/t02.abi ¶

Test Wyckoff positions of trigonal group

Executable: abinit
Keywords(s): abinit
Author(s): J. Zwanziger

tests/v10/Input/t03.abi ¶

Compare chebfi2 with respect to other algorithms (istwfk>1,NC).

Executable: abinit
Keywords(s): NC, abinit
Author(s): L. Baguet

tests/v10/Input/t04.abi ¶

Compare chebfi2 with respect to other algorithms (istwfk>1,PAW).

Executable: abinit
Keywords(s): PAW, abinit
Author(s): L. Baguet

tests/v10/Input/t05.abi ¶

Compare chebfi2 with respect to other algorithms (istwfk>1,NC).

Executable: abinit
Keywords(s): NC, abinit
Author(s): L. Baguet

tests/v10/Input/t06.abi ¶

Compare chebfi2 with respect to other algorithms (istwfk>1). Should give same results than v9[206].

Executable: abinit
Keywords(s): PAW, abinit
Author(s): L. Baguet

tests/v10/Input/t10.abi ¶

Compare cprj_in_memory=1 with cprj_in_memory=0 (lobpcg2 and chebfi2). Should give same results than v10[04]. PAW,istwfk=1

Executable: abinit
Keywords(s): CPRJ, PAW, abinit
Author(s): L. Baguet

tests/v10/Input/t11.abi ¶

Compare cprj_in_memory=1 with cprj_in_memory=0 (lobpcg2 and chebfi2). PAW,istwfk=1,nsppol=2.

Executable: abinit
Keywords(s): CPRJ, PAW, abinit
Author(s): L. Baguet

tests/v10/Input/t12.abi ¶

Compare cprj_in_memory=1 with cprj_in_memory=0 (lobpcg2 and chebfi2). PAW,nspinor=2

Executable: abinit
Keywords(s): CPRJ, PAW, abinit
Author(s): L. Baguet

tests/v10/Input/t13.abi ¶

Compare cprj_in_memory=1 with cprj_in_memory=0 (lobpcg2 and chebfi2). PAW,istwfk>1

Executable: abinit
Keywords(s): CPRJ, PAW, abinit
Author(s): L. Baguet

tests/v10/Input/t14.abi ¶

Compare cprj_in_memory=1 with cprj_in_memory=0 (lobpcg2 and chebfi2). Should give same results than v10[04]. NC,istwfk=1

Executable: abinit
Keywords(s): CPRJ, NC, abinit
Author(s): L. Baguet

tests/v10/Input/t16.abi ¶

Compare cprj_in_memory=1 with cprj_in_memory=0 (lobpcg2 and chebfi2). NC,istwfk>1

Executable: abinit
Keywords(s): CPRJ, NC, abinit
Author(s): L. Baguet

tests/v10/Input/t17.abi ¶

Compare cprj_in_memory=1 with cprj_in_memory=0 (lobpcg2 and chebfi2). PAW,istwfk>1

Executable: abinit
Keywords(s): CPRJ, PAW, abinit
Author(s): L. Baguet

tests/v10/Input/t18.abi ¶

Compare cprj_in_memory=1 with cprj_in_memory=0 (lobpcg2 and chebfi2). NC,istwfk>1

Executable: abinit
Keywords(s): CPRJ, NC, abinit
Author(s): L. Baguet

tests/v10/Input/t19.abi ¶

Compare cprj_in_memory=1 with cprj_in_memory=0 (lobpcg2 and chebfi2) for cell optimization. PAW,istwfk=1.

Executable: abinit
Keywords(s): CPRJ, PAW, abinit
Author(s): L. Baguet

tests/v10/Input/t40.abi ¶

Calculate chemical shielding in solid AlP, with symmetries

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_NMR, topic_MagField
Author(s): J. Zwanziger

tests/v10/Input/t81.abi ¶

Short MD traj to test restarxf -1

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_MolecularDynamics
Author(s): F. Brieuc

tests/v10/Input/t82.abi ¶

Short MD traj restarting from HIST file using restarxf -1

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_MolecularDynamics
Author(s): F. Brieuc

v2¶

tests/v2/Input/t01.abi ¶

Linear chain of Ge2 molecules (2 atoms per unit cell), using a local (Starkloff-Joannopoulos) pseudopotential, and no exchange-correlation (ixc=0). Uses 4 k-points. Computation of the second derivative of the total energy with respect to a atomic displacement along the chain, with q(0 0 0) wavevector. (see test.ge.xc0 of RESPFN)

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t02.abi ¶

Linear chain of Ge2 molecules (2 atoms per unit cell), using a local (Starkloff-Joannopoulos) pseudopotential, with exchange-correlation (ixc=3). Uses 2 k-points. Computation of the second derivative of the total energy with respect to a atomic displacement along the chain, with q(0 0 0) wavevector. Same as test 1, except ixc and the k-points, and except that it doesn’t uses multi-data mode, so GS and RF calculations are separated. (see test.ge.xc5 of RESPFN)

Executable: abinit
Keywords(s): NC, abinit

tests/v2/Input/t03.abi ¶

Linear chain of Ge2 molecules (2 atoms per unit cell), using a local (Starkloff-Joannopoulos) pseudopotential, with exchange-correlation (ixc=3). Uses 2 k-points. Computation of the second derivative of the total energy with respect to a atomic displacement along the chain, with q(0 0 0) wavevector. Same as test 1, except ixc and the k-points, and except that it doesn’t uses multi-data mode, so GS and RF calculations are separated. (see test.ge.xc5 of RESPFN)

Executable: abinit
Keywords(s): DFPT, MINIMAL, NC, abinit

tests/v2/Input/t04.abi ¶

Linear chain of Si2 molecules (2 atoms per unit cell), using a separable pseudopotential, with ixc=3. Computation of the second derivative of the total energy with respect to a atomic displacement perpendicular to the chain, with q(0 0 ½) wavevector. (see test.si.chain of RESPFN)

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t05.abi ¶

Linear chain of Si2 molecules (2 atoms per unit cell), using a separable pseudopotential, with ixc=3. Computation of the second derivatives of the total energy with respect to a atomic displacement along the chain, with q(0 0 0) wavevector, as well as to an homogeneous electric field. The computed derivatives include the mixed derivative wrt the two perturbations. (see test.si.elfd of RESPFN)

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t06.abi ¶

Si crystal (diamond structure), 2 atoms per unit cell. Computation of responses to atomic displacements and homogeneous electric field at Gamma, giving access to the dynamical matrix at q(0 0 0), including its non-analytical behaviour (effective charges do not vanish completely due to lack of convergence), the associated phonon frequencies, and the macroscopic dielectric constant. (see test.si.gamma of RESPFN)

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t07.abi ¶

GaAs crystal (zinc-blende structure), 2 atoms per unit cell. Computation of responses to atomic displacements with X-point wavevector, giving the dynamical matrix and the associated phonon frequencies. Can be compared to the test gaas.x of RESPFN, provided the cut-off energy is changed (here 3Ha, in RESPFN, 6Ha).

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t08.abi ¶

Linear chain of Si2 molecules (2 atoms per unit cell), using a separable pseudopotential, with ixc=5 and non-linear XC core correction. Computation of the second derivatives of the total energy with respect to a atomic displacement along the chain, with q(0 0 0) wavevector. (see test.si.core0 of RESPFN)

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t09.abi ¶

Same as test 2-3 (Germanium linear chain, with a local psp), but at non-zero 0 : q=(0 0 0.5). Similar to test4, actually, with Si changed to Ge.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t11.abi ¶

Orthorhombic Al system, q(½ 0 0), partial occupation numbers. Compares with frozen-phonon calculations. Examine two cases: varying occupation numbers, and fixed occupation numbers. A. Varying occupation numbers (occopt=4): RF calculation in dataset 5 gives 2DE equal to -3.812577 Ha, while finite difference of “TOTAL” energy (datasets 6 and 7, including entropy term) gives -3.812230 Ha (the agreement could be better with better finite difference) B. Fixed occupation numbers (occopt=2): RF calculation in dataset 8 gives 2DE equal to +5.431807 Ha, while finite difference of total energy (no entropy term is present with occopt=2) gives +5.431857 Ha (the agreement could be better with better finite difference)

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t12.abi ¶

BCC Helium q close to Gamma, along Gamma-H There is a problem with kptopt=1 or 3 for the NSC step.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t13.abi ¶

Analyze a simple DDB for quartz, but do not test interatomic force constants (see test 15 for this). Compute phonon frequencies at gamma with and without LO-TO splitting.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_Phonons

tests/v2/Input/t14.abi ¶

Generates a DDB for quartz containing the 2DTEs at three q-points : (0 0 0), (0 0 ¼) and (½ 0 ¼). This is a standalone test of MRGDDB.

Executable: mrgddb
Keywords(s): MINIMAL, mrgddb

tests/v2/Input/t15.abi ¶

Analyze the DDB for quartz build in test 14. Compute the interatomic force constants, the phonon Density of States, different thermodynamical functions of temperature, phonon frequencies in the whole Brillouin zone, oscillator strengths and mode effective charges at q(0 0 0), the electronic dielectric tensor, and the (full) dielectric tensor at zero frequency (so including atomic displacements and related polarization).

Executable: anaddb
Keywords(s): MINIMAL, anaddb
Topic(s): topic_PhononBands, topic_Phonons, topic_Temperature

tests/v2/Input/t16.abi ¶

Analyze a DDB for Silicon. Lattice parameter = 10.18 Angstrom. Here, IFCs are obtained, and can be compared to those published in Table I of Rignanese et al, PRB53, 4488 (1996). For example, the atoms numbers for NN=0,1,2,5 in Table I are found as atoms 1,5,17,20. The numbers are equal in the paper or in the output of the code. The frequencies at X and L points are also computed. They can be compared with those provided in TABLE II (TA(X) mode at 140.466 cm-1) and TABLE III (TA(L) mode at 108.626 cm-1) in the above-mentioned paper. The numbers are equal in the paper or in the output of the code. Thermodynamic quantities are also obtained. The input parameters of the code does not give particularly well converged quantities (one needs reasonable CPU time for testing !), but it is OK for comparison with the paper. In the output of the code, a mole corresponds to the number of Avogadro times one CELL. As a Silicon cell contains 2 atoms, caution must be taken in the comparison with experiment ! We will refer to the numbers given by the code as being given for a mole-cell (in short a mol-c). The distinction between the usual definition of a mole (Avogadro number times 1 Silicon atom) and a mole-cell (Avogadro number times 2 Silicon atom) was unfortunately the source of errors in the paper by Rignanese et al (our thanks to Steve Erwin for noticing this - an errata should be written). From the output of the code ( zero Kelvin is approximated by results at 1 Kelvin) : the zero point contribution to the Helmholtz free energy is 11.90 kJ/mol-c , so 5.95 kJ/mole ; the entropy at 298.15K is 38.25 J/(mol-c.K), so 19.12 J/(mole.K) ; the constant-volume specific heat at 298.15K is 39.59 J/(mol-c.K), so 19.80 J/(mole.K) ; the change in F (Helmholtz free energy) from 1 K to 298.15 K is -4.91 kJ/mol-c, so -2.45 kJ/mole ; the change in E (internal energy) from 1 K to 298.15 K is 6.49 kJ/mol-c, so 3.25 kJ/mole. Supposing that we take the usual definition of a mole (Avogadro number times 1 Silicon atom), then, in the above-mentioned paper, the FIG. 3, 5 and 8 should be rescaled, as well as the zero-point contribution to the Helmholtz free energy (5.95 kJ/mole, and not 12 J/mole - the ‘k’ was also missing), that is only 1.25% of the cohesive energy. The output of the code is now more clear than in 1995, and this kind of error should not appear anymore.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_Phonons, topic_PhononBands, topic_Temperature

tests/v2/Input/t17.abi ¶

Analyze a DDB for Silicon. Lattice parameter = 10.18 Angstrom. IFCs are computed as in test 16, but by limiting artificially the number of allowed interacting shells to 2. The total number of atoms to be taken into account is 17 (1 for the shell 0, 4 for the shell 1, and 12 for the shell 2). The frequencies at X and L points are again computed. They can be compared with those provided in TABLE II (TA(X) mode at 161.684 cm-1) and TABLE III (TA(L) mode at 127.508 cm-1) in the above-mentioned paper. The number are close, with small differences at the level of 0.001 cm-1 .

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_Phonons, topic_PhononBands

tests/v2/Input/t18.abi ¶

Analyze a DDB for BaTiO3 (see also tests 19 and 20). Here, no use of IFCs is done. Phonon frequencies at the Gamma, X, M, R and along the Gamma-R line are obtained directly from the DDB. They are to be compared with the data in the TABLE II of Ghosez et al, Ferroelectrics, 206-207, 205 (1998), as well as FIGURE I. At q(⅛ ⅛ ⅛), the lowest frequency is i 136.7 cm-1 .

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_Phonons

tests/v2/Input/t19.abi ¶

Analyze a DDB for BaTiO3, same as test18, but IFCs are obtained from a 2x2x2 non-shifted grid (referred to as M1 in the above-mentioned paper by Ghosez et al). At q(⅛ ⅛ ⅛), the lowest frequency is i 178.8 cm-1 .

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_Phonons, topic_PhononBands

tests/v2/Input/t20.abi ¶

Analyze a DDB for BaTiO3, same as test18, but IFCs are obtained from a 2x2x2 BCC grid (referred to as M2 in the above-mentioned paper by Ghosez et al). At q(⅛ ⅛ ⅛), the lowest mode is i 153.5 cm-1 . The error, compared with the reference result of test 18, is still 10%, but much less than with the grid of test 19. Also, the IFCs are obtained and can be compared with those provided in TABLE III-V of the Ghosez et al paper. Note the decomposition between dipole-dipole contribution and short-ranged contribution.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_Phonons, topic_PhononBands

tests/v2/Input/t21.abi ¶

Analyze a DDB for BaTiO3, same as test18. Compute the phonon frequencies at Gamma, and also output the corresponing eigenvectors. These data can be compared with those published by Ghosez et al, Ferroelectrics 194, 39 (1997), TABLE II, although the normalisation factor is different. For example, the z displacement of mode 1 given by the code is ( .25d-4 , .158d-2 , -.261d-2, -.118d-2 , -.118d-2 ), that multiplied by -60.54 and rounded to the third digit, gives values that appear in the first line of that TABLE II : ( -0.002 , -0.096 , 0.158 , 0.071 , 0.071 )

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_Phonons

tests/v2/Input/t22.abi ¶

Analyze a DDB for ZrO2, containing only the dynamical matrices at Gamma, X and L. Generate the IFC using a rough sampling, based on Gamma and X only, then produces the phonon band structure along Gamma-X, as well as in L. The degeneracies can be compared with those of Detraux et al, Phys. Rev. Lett. 81, 3297 (1998). The errors produced with this sampling are still large, as can be judged from the comparison at L. The frequencies (in cm-1) from the DDB are 128.8 (2-deg), 271.4, 413.7 (2-deg), 518.2, 521.8 (2-deg), 598.1 ; while from the IFCs, using the interpolation, they are 152.5 (2-deg), 290.8, 429.6 (2-deg), 434.6 (2-deg), 551.9, 576.0 . The same DDB allows to generate a slightly better sampling, by using nqshft=2 and two shifts (0.0 0.0 0.0) and (0.5 0.5 0.5). In this case, the L point is used for the interpolation. The comparison can be done at the level of the mid-point between Gamma and X : from the GX grid, one gets 107.0 (2-deg), 260.3, 295.5 (2-deg), 394.3, 577.0 (2-deg), 682.1 ; from the GXL grid, one gets 106.3 (2-deg), 262.6, 302.7 (2-deg), 403.8, 582.5 (2-deg), 684.2 ; while directly from the ABINIT code, one gets 106.3 (2-deg), 270.0, 277.9 (2-deg), 443.2, 581.6 (2-deg), 681.6 . This is not yet satisfactory. More points are needed for better results, the next interesting grid being obtained by changing ngqpt from 2 2 2 to 4 4 4 in the t22.in file. Two additional dynamical matrices are then needed.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_PhononBands
Author(s): F. Detraux

tests/v2/Input/t23.abi ¶

Generates a DDB for BaTiO3 containing only the 2DTEs at the (0 0 0) and (½ 0 0) q-points. This is a standalone test of MRGDDB.

Executable: mrgddb
Keywords(s): mrgddb

tests/v2/Input/t24.abi ¶

Analyze the DDB of test23. Uses asr=0. If asr is set to 1, the results of test 18 are recovered. The effect of asr choice is important in the case of BaTiO3, with the pseudopotentials that were used, see Ph. Ghosez’s thesis. The option asr is shown to work on both Gamma and X points : the correction is obtained at Gamma, and transferred to X. Note that a DDB MUST include the Gamma point.

Executable: anaddb
Keywords(s): anaddb

tests/v2/Input/t25.abi ¶

Analyze a DDB for PbZrO3. It is also a ABO3 compound, like BaTiO3 (see tests 18 to 21), but the DDB contains the q-wavevectors on a 2x2x2 FCC grid, finer than those tested for BaTiO3. Output : analysis of IFCs, as well as a few phonon frequencies.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_PhononBands

tests/v2/Input/t26.abi ¶

Generate first-order responses for FCC Aluminum. Very low cut-off, to keep CPU the lowest possible Aim at a regular sampling of phonon wavevectors, needed to interpolate the dynamical matrix over the whole Brillouin Zone, in test 28. The chosen grid (too coarse, though) is (0 0 0), (¼ ¼ 0), (½ ½ 0), (½ 0 0), (½ ¼ ¼), (½ -¼ ¼) (in reduced coordinates). The ecut and nkpt parameters are really too low (see test 28), but parameters suitable for physical results (see test 29) are also provided in the input files.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t27.abi ¶

Combines the DDBs of test 26.

Executable: mrgddb
Keywords(s): mrgddb

tests/v2/Input/t28.abi ¶

Phonon band structure of Al, from DDB of test 27. The parameters were really too low in test 26, so that some phonon unstabilities are present close to Gamma. These do not appear anymore in test 29.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_PhononBands

tests/v2/Input/t29.abi ¶

Phonon band structure of Al. Similar to test 28, except that the DDB was generated with parameters much better than those of test 26, the better parameters are mentioned in the t26.in file, for information. The convergence is not complete though, but the frequencies compare already rather well with those in Quong and Klein, PRB 46, 10734 (1992), except close to Gamma (still, no instability is observed, unlike in test 28).

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_PhononBands

tests/v2/Input/t30.abi ¶

Generate first-order responses for GaAs (zinc-blende). Aim at a regular sampling of phonon wavevectors, needed to interpolate the dynamical matrix over the whole Brillouin Zone, in test 32. The chosen grid (too coarse, though) has only two special q points : ¼ ¼ ¼ and ¼ ½ ½ (in reduced coordinates). The Gamma point is also needed, especially for the computation of dielectric matric and effective charges, needed to get the asymptotic behaviour of the interatomic force constants. To generate the different responses, the following steps are followed, with each of them corresponding to a different dataset (the multi-dataset mode allows to have only one input file) : 1) ground state calculation, with a k-point sampling in the irreducible Brillouin zone only; 2) using the density of 1), computation of the wavefunctions for the grid of k-points in the full Brillouin zone; (not really needed in v3.0) 3) computation of the ddk response, in preparation to the electric field response ; 4) computation of the dynamical matrix at Gamma, as well as the Born effective charges, and the dielectric tensor ; 5) using the density of 1), computation of the GS wavefunctions at k+q where q is ¼ ¼ ¼ ; 6) computation of the dynamical matrix at ¼ ¼ ¼ ; 7) using the density of 1), computation of the GS wavefunctions at k+q where q is ¼ ½ ½ ; 8) computation of the dynamical matrix at ¼ ½ ½ .

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t31.abi ¶

mrgddb input file.

Executable: mrgddb
Keywords(s): mrgddb

tests/v2/Input/t32.abi ¶

The derivative database generated by case 31 is now analyzed, and serves to compute a phonon band structure. There is a very small breaking of the symmetry-induced degeneracy of modes along the (x x x) direction. This is due to an incomplete convergence. Indeed, if one makes tolwfr more stringent for response calculations (from 1.0d-16 to 1.0d-20), the lowest acoustic modes at (0.1 0.1 0.1), that are 4.042cm-1 and 4.067cm-1, becomes 4.05398 cm-1 and 4.05400 cm-1 . Of course, this effect cannot be seen for other modes, since only the acoustic modes are sensitive to that level of accuracy !

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_PhononBands

tests/v2/Input/t33.abi ¶

H2 molecule in a big box : compute VERY accurately the derivatives of the energy, by both symmetric finite-differences and direct computation of forces and 2DTE. Also test the interplay between istwfk/=1 in the GS calculation and istwfk==1 in the RF calculation (istwfk/=1 is not yet-991020- allowed for RF, which is a shame) 1) Computation of the first-order derivative of the total energy With delta(xred)=0.0002, one gets delta(etot)/delta(xred)=-3.145846551 With delta(xred)=0.0001, one gets delta(etot)/delta(xred)=-3.145836932 The combination of both results, in a higher-order finite difference formula gives -3.145833726 . The direct computation of forces at the target geometry gives -3.145833725869 . The agreement is perfect, taking into account the “limited” number of digits (10) of the finite-difference result. 2) Computation of the second-order derivative of the total energy With delta(xred)=0.0002, one gets delta(dedt)/delta(xred)=188.73875 With delta(xred)=0.0001, one gets delta(dedt)/delta(xred)=188.73837 The combination of both results, in a higher-order finite difference formula gives 188.73824613 . The direct computation of 2DTE at the target geometry gives 188.73824613046 . The agreement at the level of 11 digits is also perfect.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t34.abi ¶

Again H2 molecule in a big box (like test 33). With the same configuration and parameters as test 33, investigate the treatment of unoccupied states : use nband 2 and occopt 1 , causing occ 2.0 1.0 . The same results as with test 33 are obtained.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t35.abi ¶

Al2 molecule in a big box. Treat 8 bands, with some of them partially occupied. The occupation numbers are fixed, with occopt 0 . Computation of the second-order derivative of the total energy. With delta(xred)=0.0001, one gets delta(etot)/delta(xred)=3.32914893 The direct computation of 2DTE at the target geometry gives 3.3291477145164 . The agreement is good, and can be improved if a higher-order finite difference estimation is used.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t36.abi ¶

Al2 molecule in a big box. Treat 8 bands, occupied using occopt=4. For a metallic occopt, the frozen-phonon (finite-difference) approach is strictly equivalent to the RF approach only at q/=Gamma. Here, computes the result at q=(0 0 ½). With delta(xred)=0.0001 (DATASET 5), one gets delta(etot)/delta(xred)=0.42807994 . The direct computation of 2DTE at the target geometry gives 0.428080350 .

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t37.abi ¶

MgO FCC crystal, with very low cut-off, and 32 k points. Pseudopotentials WITHOUT a non-linear core correction. Compute the dynamical matrices at q(0.25 0.5 0.498) and q(0.25 0.5 0.5). The results should be very close to each other, but were not in pre v2.1 versions, because the symmetry was not treated correctly for the highest-symmetry q vector q(0.25 0.5 0.5) (test case found by PTepesch).

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): P. Tepesch

tests/v2/Input/t38.abi ¶

MgO FCC crystal, with very low cut-off, and 32 k points. Pseudopotentials WITH a non-linear core correction. Compute the dynamical matrix at q(0.5 0.5 0.5) . Also test the non-type-ordering of atoms.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t39.abi ¶

BaSr(TiO3)2 FCC unit cell. Show how to use only the q Gamma point to obtain symmetric IFCs using Anaddb.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_Phonons, topic_PhononBands

tests/v2/Input/t40.abi ¶

O2 (non-spin-polarized, non-linear XC core correction, GGA) Computation of forces in the GGA, and comparison with a finite difference of energy. The direct computation of force (dataset 2) gives 0.627251486 Ha/Bohr A simple finite-difference estimation (dataset 1 and 3) gives 0.627251265 Ha/Bohr. The agreement can be improved if a better finite-difference estimation is used.

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t41.abi ¶

O2 (non-spin-polarized, non-linear XC core correction, GGA) Computation of uniaxial stresses in the GGA, and comparison with a finite difference of energy. The direct computation of sigma(zz) stress (dataset 2) gives 0.964267876d-3 Ha/Bohr**3 A simple finite-difference estimation (dataset 1 and 3) gives a difference in total energy of 0.085048409d-3 Ha, for a difference of volume of 0.0882 Bohr**3 leading to a stress estimation of 0.96426768d-3 Ha/Bohr**3 The agreement can be improved if a better finite-difference estimation is used.

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t42.abi ¶

(HeH)+ in a big box. Computation of excitation energies in TDDFT, in the following approximations : TDxOEP/xOEP, TDLDA/xOEP, BPG hybrid/xOEP.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_TDDFT

tests/v2/Input/t43.abi ¶

BCC Molybdenum. Test the k point generator : Monkhorst-Pack grid, then band structure.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_k-points

tests/v2/Input/t44.abi ¶

Arsenic in rhombohedral structure. Optimization of unit cell size and shape. With 4x4x4 k point grid, ecut 3.0, occopt 4 and tsmear 0.06d0, one get acell 3*7.325 angdeg 3*57.36 and xred 0.2277 These input parameters are too small, but still give a realistic geometry, since with the much better parameters 12x12x12 k point grid, ecut 12.0, occopt 4 and tsmear 0.04d0, one gets acell 3*7.633 angdeg 3*54.95 and xred 0.2296, while the experimental values are acell 3*7.751 angdeg 3*54.554 and xred 0.2276

Executable: abinit
Keywords(s): abinit
Topic(s): topic_k-points, topic_GeoOpt

tests/v2/Input/t45.abi ¶

Aluminum in FCC structure. For occopt=4,5,6,7 , determination of the total energy at slightly different tsmear values, and check of the dE/d(tsmear)=-kT.entropy relationship. For example, for occopt=4, the difference between tsmear=0.101 and tsmear=0.099 is -11.149450d-6 Ha , while the value of -kT.entropy is -5.574709d-4Ha, that is about 500 larger, as expected.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_BandOcc

tests/v2/Input/t46.abi ¶

Aluminum in FCC structure. At fixed tsmear (=0.04), check the convergence with respect to the number of k points, for different occopt. The grids that are tested have respectively 10, 28, and 60 k points in the IZB (ngkpt values are 4 4 4 4, 6 6 6 4 and 8 8 8 4 For occopt=4, the total energy (or the enthalpy) is -2.079770 Ha, -2.080534 Ha, -2.080672 Ha ; for occopt=5, it is -2.079787 Ha, -2.080563 Ha, -2.080693 Ha ; for occopt=7, it is -2.084211 Ha, -2.084861 Ha, -2.084916 Ha. The latter values can be corrected by computing the mean of the total energy and the internal energy, as described in Marzari’s thesis, for example. Thanks to this procedure, one gets : -2.079732 Ha, -2.080470 Ha, and -2.080626 Ha. For information, with a 12 12 12 4 grid (182 k points) and occopt=4, one gets -2.080648 Ha.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_BandOcc

tests/v2/Input/t47.abi ¶

Si in diamond structure. 2 k points, low ecut. Output the SCF density, then partial densities that correspond to the 1^st, 2^nd, 3^rd and 4^th valence bands, then the density that corresponds to the 1^st conduction band, then the density of the lowest conduction state at ¼ ¼ ¼, then the density of the highest valence state at 0 0 0 . Also test the symmetry finder.

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t48.abi ¶

H2 molecule in a big box. Comparison of the modified Broyden algorithm (ionmov=3) with the original one (ionmov=2). Start with different values of xcart, from 0.6 to 1.1, by step of 0.1 . The number of Broyden steps needed to reach acceptable residual forces with the ionmov=3 algorithm are : 3, 2, 2, 3, 3, 4, while with the ionmov=2 algorithms, one get : 4, 3, 2, 5, and then, either the algorithm does not converge within 8 steps, or it converges to a saddle point of the energy ! This test was hard to make portable. This is why the tolerance for fldiff is very large.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_GeoOpt

tests/v2/Input/t49.abi ¶

Si2 molecule, static, spin-polarized. Same system as test 17 of fast, except lower ecut. Test ionmov=6 (Verlet) as well as ionmov=7. Cannot be executed in parallel: — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t50.abi ¶

O2 (nsppol=2, non-linear XC core correction, GGA) Some similarities with test 41, except that nsppol=2 instead of 1. Computation of uniaxial stresses in the GGA, and comparison with a finite difference of energy. The estimation of sigma(zz) stress at acell(3)=9.0 from acell(3)=8.9991 and 9.0009 gives 1.62867d-3 Ha/Bohr**3 A simple finite-difference estimation gives a difference in total energy of 0.123861d-3 Ha, for a difference of volume of 0.07605 Bohr**3 leading to a stress estimation of 1.62867d-3 Ha/Bohr**3

Executable: abinit
Keywords(s): abinit
Topic(s): topic_ForcesStresses

tests/v2/Input/t51.abi ¶

O2 (nsppol=2, non-linear XC core correction, GGA) Similar to test50, except use iscf=6 .

Executable: abinit
Keywords(s): abinit
Topic(s): topic_SCFAlgorithms

tests/v2/Input/t52.abi ¶

Test the symmetry finder for all the Bravais lattices, with different input formats (rprim or angdeg), and for non-conventional choices of axes as well. Uses only one atom, placed at (0 0 0)

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t53.abi ¶

Test the symmetry finder for all the Bravais lattices, with different input formats (rprim or angdeg), and for non-conventional choices of axes as well. Uses two different atoms, placed at (0 0 0) and (0.1 0 0), thus breaking many symmetries.

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t54.abi ¶

Test the symmetry finder for all the Bravais lattices, with different input formats (rprim or angdeg), and for non-conventional choices of axes as well. Uses two atoms of the same type, placed at (0 0 0) and (0.1 0 0), thus breaking many symmetries, while the inversion needs a non-symmorphic translation.

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t55.abi ¶

Test different additional features of the symmetry finder : - handling non-primitive cells - handling glide planes - handling screw axes

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t56.abi ¶

Test a FHI pseudopotential for Chromium, with non-linear XC core correction. The ecut is too low, the box is too small. Use metallic occupation numbers. The convergence is not enough to make finite-difference of energy.

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t58.abi ¶

Test the mechanism for checking the presence of vacuum. Use H2 molecule, placed in a big box.

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t59.abi ¶

Space group number 225 : FCC Aluminum, in both conventional and primitive unit cells.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_UnitCell, topic_SmartSymm

tests/v2/Input/t60.abi ¶

Space group number 139 : elongated aluminum, BCT

Executable: abinit
Keywords(s): abinit
Topic(s): topic_UnitCell, topic_SmartSymm

tests/v2/Input/t61.abi ¶

2D hexagonal lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit
Topic(s): topic_k-points

tests/v2/Input/t62.abi ¶

2D square lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit
Topic(s): topic_k-points

tests/v2/Input/t63.abi ¶

2D 4 point symmetry: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit
Topic(s): topic_k-points

tests/v2/Input/t64.abi ¶

2D rectangular lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit
Topic(s): topic_k-points

tests/v2/Input/t65.abi ¶

2D centered lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t66.abi ¶

2D oblique lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t67.abi ¶

3D cP lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t68.abi ¶

3D cF lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t69.abi ¶

3D cI lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t70.abi ¶

3D tP lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t71.abi ¶

3D tI lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t72.abi ¶

3D hR lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t73.abi ¶

3D hP lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t74.abi ¶

Tin in the diamond structure, with 2 special points Test the effect of spin-orbit coupling, especially the electronic structure. Degeneracies at Gamma are correct ! (note that ecut and nkpt are too low for quantitative accuracy) Without spin-orbit (in eV), dataset 4: -8.82682 1.26955 (x3) 1.30262 3.45296 (x3) With spin-orbit (in eV), dataset 6: -8.82682 0.75225 1.30262 1.50965 (x2) 3.07128 3.62556 (x2)

Executable: abinit
Keywords(s): abinit
Topic(s): topic_spinpolarisation

tests/v2/Input/t75.abi ¶

Bismuth, treated as a metal, with 2 special points Test the effect of spin-orbit coupling, especially the forces. The dataset 1 to 3 are related to the nspinor=1 case. The forces are computed from finite differences of energy : abs(etotal3-etotal1)=0.00090461 Ha abs(xcart3-xcart1)=0.089970092 (taking into account both atoms) Their ratio is 0.01005456 Ha/Bohr, to be compared with fcart2=1.0049850156E-02 Ha/Bohr The dataset 4 checks the case nspinor=2, pspso=1 (no spin-orbit yet) The dataset 5 to 7 try to reproduce the comparison of forces with spin-orbit : abs(etotal7-etotal5)=0.000445155 Ha abs(xcart7-xcart5)=0.089970092 (taking into account both atoms) Their ratio is 3.83633E-03 Ha/Bohr … A better finite-difference scheme incorporating also data from half-displacement, lead to 3.81832E-03 Ha/Bohr. This is in excellent agreement with fcart6=3.8183150850E-03 Ha/Bohr

Executable: abinit
Keywords(s): abinit
Topic(s): topic_spinpolarisation

tests/v2/Input/t76.abi ¶

Silicon, diamond structure. Test the ability to read an input wavefunction and to generate from it any other wavefunction, changing different parameters. One of the _DEN file is also used as starting point of the cut3D tests.

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t77.abi ¶

Cut3d code. Silicon, diamond structure. Using the unformatted density file generated in test #76, compute the density along the diagonal of the primitive cell, accross more than one cell. Also generate a formatted density file, to be read in the next run.

Executable: cut3d
Keywords(s): cut3d

tests/v2/Input/t83.abi ¶

Ni, FCC structure. Ferromagnetic phase, compute the magnetic moment in GGA. Check the convergence, and make a restart. Note that the pseudopotential is NOT a GGA psp.

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t84.abi ¶

Ta, single atom in a box (1k point). HGH pseudopotential Ecut and acell are NOT realistic. One would need 20 Ha and a 20x20x20 box, while here we have 5 Ha and a 12x12x12 box. The small box size changes the degeneracy of levels. The all-electron values derived from another code, for comparison, are level degeneracy energy (Ha) spin-orbit splitting 6s 2 -0.194573 5d3/2 4 -0.141779 5d5/2 6 -0.119933 0.0218 6p½ 2 -0.050542 6p3/2 4 -0.031281 0.0193

Executable: abinit
Keywords(s): abinit
Author(s): F. Jollet

tests/v2/Input/t85.abi ¶

Ta, single atom in a box (1k point). Same test as t84, but with a different pseudopotential. HGH semi-core pseudopotential (so more bands than test 84) Ecut (5Ha) and acell (12 Bohr) are NOT realistic. The all-electron values derived from another code, for comparison, are level degeneracy energy (Ha) spin-orbit splitting 5s 2 -2.673078 5p½ 2 -1.676933 5p3/2 4 -1.352138 0.3248 6s 2 -0.194573 5d3/2 4 -0.141779 5d5/2 6 -0.119933 0.0218 6p½ 2 -0.050542 6p3/2 4 -0.031281 0.0193

Executable: abinit
Keywords(s): abinit
Author(s): F. Jollet

tests/v2/Input/t86.abi ¶

Ta, single atom in a box (1k point). Same test as t84, but with a different pseudopotential. Troullier pseudopotential. Same number of bands as test 84. Ecut (5Ha) and acell (12 Bohr) are NOT realistic.

Executable: abinit
Keywords(s): abinit
Author(s): F. Jollet

tests/v2/Input/t87.abi ¶

Ge liquid. Test of Nose and Langevin dynamics. 2 atoms in a cell. Allows 10 time steps.

Executable: abinit
Keywords(s): abinit
Author(s): J.Y. Raty

tests/v2/Input/t88.abi ¶

Basic test of geometry optimization for water First computing the ground state of a close configuration Uses 5 different methods to find the relaxed positions

Executable: abinit
Keywords(s): abinit
Topic(s): topic_MolecularDynamics, topic_GeoOpt

tests/v2/Input/t90.abi ¶

H, compressed simple cubic, to test accurately RF in the metallic case. No linear XC core correction. The total energy of the 1-atom cell is -.559361014386 Ha The 2DTE with respect to a q(0 0 0) phonon is 4.6E-10 . The 2DTE with respect to a transverse q(½ 0 0) phonon is 1.75340771040435E-02. The 2DTE with respect to a transverse q(¼ 0 0) phonon is 9.38555654208462E-03.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t91.abi ¶

H, compressed simple cubic, frozen-phonon calculations corresponding to test 90. No linear XC core correction. The total energy of the quadruple cell is -2.237444057546 Ha, in excellent agreement with the result of test 90. The frozen-phonon (from forces) calculation of the 2DTE for the q(½ 0 0) case gives 1.7535588d-2 . A better finite-difference scheme, using a doubled displacement to cancel the finite-difference error, gives 1.7534196d-2. The frozen-phonon (from forces) calculation of the 2DTE for the q(¼ 0 0) case gives 9.386061d-3 . A better finite-difference scheme, using a half displacement to cancel the finite-difference error, gives 9.385565d-3 .

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t92.abi ¶

Li, simple cubic, to test accurately RF in the metallic case. With non-linear XC core correction. The total energy of the 1-atom cell is -.29350020247929 Ha The 2DTE with respect to a q(0 0 0) phonon is 1.557063518d-7 . The 2DTE with respect to a transverse q(½ 0 0) phonon is -0.1426599618 Ha. The 2DTE with respect to a transverse q(¼ 0 0) phonon is -0.6978404630E-01 Ha.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t93.abi ¶

Li, simple cubic, frozen-phonon calculations corresponding to test 92. The total energy of the quadruple cell is -1.1740008099174 Ha, in excellent agreement with the result of test 92. The frozen-phonon (from forces) calculation of the 2DTE for the q(½ 0 0) case gives -0.142648808 Ha . A better finite-difference scheme, using a doubled displacement to cancel the finite-difference error, gives -0.142653130 Ha . This is a bit better, but not sufficiently. The frozen-phonon (from forces) calculation of the 2DTE for the q(¼ 0 0) case gives -6.9781822d-2 Ha. A better finite-difference scheme, using a half displacement to cancel the finite-difference error, gives -6.9783661d-2 Ha.

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t94.abi ¶

Ni, simple cubic, with a 4x4x4 grid, many bands test RF in the metallic case. With non-linear XC core correction. q(½ 0 0) The total energy of the 1-atom cell is -41.644007152348 Ha . The 2DTE with respect to a longitudinal q(½ 0 0) phonon is 1.90867182 Ha .

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t95.abi ¶

Ni, supercell of simple cubic, corresponding to test 94. The total energy of the double cell is -83.288014304694 Ha, in excellent agreement with the result of test 94. The frozen-phonon (from energies) calculation of the 2DTE for the q(½ 0 0) case gives 1.903623 Ha . A better finite-difference scheme, using a doubled displacement to cancel the finite-difference error, gives 1.908658 Ha . The frozen-phonon (from forces) calculation of the 2DTE gives 1.8985 Ha. A better finite-difference scheme, using a doubled displacement to cancel the finite-difference error, gives 1.9086 Ha . The agreement is excellent.

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t96.abi ¶

Li, simple cubic, to test accurately RF in the metallic case. With non-linear XC core correction and non-zero ecutsm and dilatmx. Similar to test 92, except ecutsm and dilatmx, and no q(¼ 0 0). The total energy of the 1-atom cell is -.29337493523588 Ha The 2DTE with respect to a q(0 0 0) phonon is 5.5619d-8 . The 2DTE with respect to a transverse q(½ 0 0) phonon is -0.12068188927 Ha.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t97.abi ¶

Li, simple cubic, frozen-phonon calculations corresponding to test 96 (with non-zero ecutsm and dilatmx). The total energy of the double cell is -0.58674987047187 Ha, in excellent agreement with the result of test 96. The frozen-phonon (from energy) calculation of the 2DTE for the q(½ 0 0) case gives -0.1206807 Ha . The frozen-phonon (from forces) calculation of the 2DTE for the q(½ 0 0) case gives -0.1206794 Ha . Both are in rather good agreement with the result of test 96.

Executable: abinit
Keywords(s): abinit

tests/v2/Input/t98.abi ¶

Generate first-order responses for GaAs (zinc-blende). Compute responses at Gamma, in the presence of a non-zero ecutsm and dilatmx. 1) ground state calculation, with a k-point sampling in the irreducible Brillouin zone only; 2) computation of the ddk response, in preparation to the electric field response ; 3) computation of the dynamical matrix at Gamma, as well as the Born effective charges, and the dielectric tensor ;

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v2/Input/t99.abi ¶

Nb BCC along the Gamma-H direction Remnant of the bug search of winter 2000-2001.

Executable: abinit
Keywords(s): DFPT, NC, abinit

v3¶

tests/v3/Input/t01.abi ¶

BCC Tantalum (1 atoms per unit cell), using the HGH pseudopotential, within LDA. Fixed cell dimensions: 2 slightly different cell sizes. Use only one k point. Test whether the stress is correctly given, even with spin-orbit coupling. Difference of total energies : 0.0000588977 Ha Difference of unit cell volume : 0.05861 Bohr^3 Stress from finite difference : 1.0049 Ha/Bohr^3 Average stress : 1.0062 Ha/Bohr^3

Executable: abinit
Keywords(s): abinit
Author(s): F. Jollet., M. Torrent

tests/v3/Input/t02.abi ¶

Bi A7 structure (2 atoms per unit cell), using the HGH pseudopotential, within LDA. Fixed cell dimensions. Treated as a semi-conductor Test the response to atomic displacements, with and without spin-orbit. Perform first computation without spin-orbit. Datasets 1-3 : frozen-phonon, without SO Datasets 4 : RF, without SO the comparison between frozen-phonon from dataset 1 and 3 (2DTE=2.35465660) and RF from dataset 4(2DTE=2.35465792) is excellent. Dataset 5 : GS, with nspinor=2, but no spin-orbit yet. Dataset 6 : RF, with nspinor=2, but no spin-orbit yet. The agreement with nspinor=1 RF is excellent. Dataset 7-9 : frozen-phonon with spin-orbit Dataset 10 : RF with spin-orbit. The agreement is as good as without spin-orbit ! Frozen-phonon 2DTE=2.48156, RF 2DTE=2.48156 . NOTE : the old t02.in file, which was giving troubles in v3.1.2 is now called t02a.in

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t06.abi ¶

Linear chain of Ge2 molecules (2 atoms per unit cell), using a local (Starkloff-Joannopoulos) pseudopotential, and no exchange-correlation (ixc=0). Uses 4 k-points. Computation of the second derivative of the total energy with respect to a atomic displacement along the chain, with q(0 0 0) wavevector. Similar to test v2 #1, except that it uses dilatmx=1.1 .

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t07.abi ¶

H2 molecule, using a local pseudopotential, and GGA. Similar to test 33 of v2. Use the x-only PBE functional. Compute the interatomic force constant for the displacement of the second atom along x. RF calculation of the 2DTE gives 189.10691 Ha while finite differences gives : with delta(xred)=0.0002, 189.10790 Ha with delta(xred)=0.0001, 189.10703 Ha . Combining the results gives 189.10675 Ha. The agreement is quite good, and might likely be improved by increasing tolvrs.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t08.abi ¶

H2 molecule, using a local pseudopotential, and GGA. Similar to test 33 of v2, and preceeding test, but use the full XC PBE functional. Also, tolvrs is better. Compute the interatomic force constant for the displacement of the second atom along x. RF calculation of the 2DTE gives 188.81162533 Ha while finite differences gives : with delta(xred)=0.0002, 188.81213804 Ha with delta(xred)=0.0001, 188.81175352 Ha . Combining the results gives 188.81162525 Ha.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t09.abi ¶

FCC Yb (1 atom per unit cell), using a l=3 psp with s local part. Crazy cut-off and number of k points. Shows that the derivative of the eigenenergies with respect to the wavevector can be obtained both by finite differences and analytical means (from a preliminary computation in the treatment of the ddk perturbation). For the (0.25,0.25,0.25) k point, the tenth band eigenvalue is -3.01209 eV. Going to the (0.251,0.251,0.251) k point it becomes -3.00562 eV, with finite-difference estimation of the derivative with respect to ONE wavevector change (all three components changed) being 0.00647 eV/0.001/3=2.157 eV This value is unchanged when using the data at the (0.253,0.253,0.253) k point. The analytical value is 2.15566 eV.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t10.abi ¶

Si2 diatomic molecule. Spin-polarized (ferromagnetic). Test phonon RF for spin-polarized case. ixc=1 (Teter LSDA) From dataset 2 and 3, one gets the derivatives with respect to the atomic displacement along x. The simple finite-difference formula gives the 2DTE 10.88934274 Ha, while the direct computation, in dataset 4 gives 10.88933963 Ha .

Cannot be executed in parallel

chkinp: Checking input parameters for consistency, jdtset= 3.

— !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t11.abi ¶

Si2 diatomic molecule. Spin-polarized (ferromagnetic). Test phonon RF for spin-polarized case. ixc=7 (Perdew-Wang 92 LSDA) From dataset 2 and 3, one gets the derivatives with respect to the atomic displacement along x. The simple finite-difference formula gives the 2DTE 10.88283478 Ha, while the direct computation, in dataset 4 gives 10.882832 Ha .

Cannot be executed in parallel — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t12.abi ¶

H2 diatomic molecule. Spin-polarized (anti-ferromagnetic). Test phonon RF for spin-polarized case. ixc=1 (Teter LSDA) From datasets 3 and 4, one gets the derivatives with respect to the atomic displacement along x. The simple finite-difference formula gives the 2DTE 6.283100652 Ha, while the direct computation, without using Shubnikov symmetries, gives 6.282967527 Ha.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t13.abi ¶

Bi A7 structure (2 atoms per unit cell), using the HGH pseudopotential, within LDA. Fixed cell dimensions. Treated as a semi-conductor First dataset : compute the density Second dataset : compute the spinor wfs at one k point, non-self consistently Third dataset : use the spinor wfs of the previous dataset to restart computations at symmetric k points.

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t14.abi ¶

Bi A7 structure (2 atoms per unit cell), using the HGH pseudopotential, within LDA. Fixed cell dimensions. Treated as a semi-conductor Test the response to atomic displacements, with spin-orbit. Should give the same answer than test 2, except that the k point grid is now defined automatically. Dataset 8 : frozen-phonon with spin-orbit Dataset 10 : RF with spin-orbit. The agreement is as good as without spin-orbit ! Frozen-phonon 2DTE=2.48156, RF 2DTE=2.48156 . Warning : the output file of this test is machine-dependent, although the final result is not. This is because the degeneracy of the GS wavefunctions with different spin orientation has not been broken.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t15.abi ¶

Fe FCC, spin-polarized (ferro), with only the Gamma point. Test spin-polarized GS and RF calculation, at varying occupation number (occopt=4). Check acoustic sum rule.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t16.abi ¶

Si crystal. GGA + non-linear XC core correction. Compute the interatomic force constant for the displacement of the second atom along (111). RF calculation of the 2DTE gives 7.51663417 Ha while finite differences gives: with delta(xred)=0.0001, 7.15663267 Ha. The agreement is quite good, and might likely be improved by combining finite differences. Also compute the ddk and electric field responses. The number of k points is much too small to obtain physical values, but are quite comparable to the result of test v2 #6

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t17.abi ¶

Si2 diatomic molecule. Spin-polarized (ferromagnetic). Test phonon RF for spin-polarized case. ixc=11 (PBE GGA) From dataset 2 and 3, one gets the derivatives with respect to the atomic displacement along x. The simple finite-difference formula gives the 2DTE 10.56548267 Ha, while the direct computation, in dataset 4 gives 10.565831 Ha . The difference is quite small, but does NOT go away when a better finite-difference formula is used. TO BE EXAMINED … Cannot be executed in parellel — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t18.abi ¶

Orthorhombic Al system, q(½ 0 0), partial occupation numbers. Compares with frozen-phonon calculations. Similar to test v2 #11, except use of PBE GGA. Examine two cases: varying occupation numbers, and fixed occupation numbers. A. Varying occupation numbers (occopt=4): RF calculation in dataset 5 gives 2DE equal to -4.053115 Ha, while finite difference of “TOTAL” energy (datasets 6 and 7, including entropy term) gives -4.0475002 Ha. This is fair, BUT it does not improve with a better finite-difference, so there is a problem. B. Fixed occupation numbers (occopt=2): RF calculation in dataset 8 gives 2DE equal to +5.394365 Ha, while finite difference of total energy (no entropy term is present with occopt=2) gives +5.3998556 Ha This is fair, BUT it does not improve with a better finite-difference, so there is a problem. Then, in dataset 11, compute phonon frequencies at Gamma of the doubled cell. The 2DTE is 10.7997781 Ha, which corresponds to 5.3998890 Ha, so in much better agreement with the frozen-phonon calculation. TO BE UNDERSTOOD …

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t19.abi ¶

Fe, one atom in a big box. Test spin-polarized GS and RF calculation, at fixed occupation number. Check acoustic sum rule. The ecut is 18 Hartree. It seems quite low, but gives phonon frequency of 3.83i cm-1, which is quite small, while increasing it to 22 Ha or 26 Ha, respectively, gives 4.73i cm-1 and 1.32i cm-1, respectively.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t20.abi ¶

H diatomic molecule in the antiferromagnetic regime. Different data sets. Test Shubnikov symmetries.

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t21.abi ¶

H based fake crystals. Test the recognition of several enantiomorph space groups : 76, 151, 152, 178 and 180.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_crystal

tests/v3/Input/t22.abi ¶

Test different ways to obtain the NiO antiferromagnetic structure

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_spinpolarisation

tests/v3/Input/t23.abi ¶

H based fake crystals : magnetic groups, Shubnikov type III Test the generation and recognition of the triclinic and monoclinic space groups

Executable: abinit
Keywords(s): abinit
Topic(s): topic_crystal, topic_spinpolarisation, topic_UnitCell

tests/v3/Input/t24.abi ¶

H based fake crystals : magnetic groups, Shubnikov type III Test the generation and recognition of the cubic space groups

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t25.abi ¶

H based fake crystals. Test the generation and recognition of the triclinic and monoclinic space groups, from spgroup 1 to 15.

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t26.abi ¶

H based fake crystals. Test the generation and recognition of the orthorhombic space groups, from spgroup 16 to 74.

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t27.abi ¶

H based fake crystals. Test the generation and recognition of the tetragonal space groups, from spgroup 75 to 142.

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t28.abi ¶

H based fake crystals. Test the generation of the trigonal and hexagonal space groups, from spgroup 143 to 194. Recognition of these positions is coded in t98

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t29.abi ¶

H based fake crystals. Test the generation and recognition of the cubic space groups, from spgroup 195 to 230.

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t30.abi ¶

Si in 2-atom diamond unit cell (nkpt 2; ecut 6) In dataset 1, ABINIT finds the ground state KS wavefunctions (tolwfr 1.0d-16). the eigenvectors necessary for the GW calculation being stored in _WFK. In dataset 2, ABINIT computes the eps^-1 matrix (optdriver 3) nband 10) for the GW calculation and stores it in _SCR. In dataset 3-6, ABINIT computes the GW correction for bands 4 and 5 with different plasmon-pole models.

Executable: abinit
Keywords(s): GW, abinit
Topic(s): topic_GW

tests/v3/Input/t31.abi ¶

SiC in zinc-blende structure (nkpt 2; ecut 6) In dataset 1, ABINIT finds the ground state wavefunctions (tolwfr 1.0d-16) the eigenvectors necessary for the GW calculation being stored in _WFK. In dataset 2, ABINIT computes the eps^-1 matrix (optdriver 3, nband 10) for the GW calculation and stores it in _SCR. In dataset 3, ABINIT computes the GW correction for bands 4 and 5

Executable: abinit
Keywords(s): GW, abinit
Topic(s): topic_GW

tests/v3/Input/t32.abi ¶

H based fake crystals : magnetic groups, Shubnikov type IV Test the generation and recognition of the triclinic and monoclinic space groups

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t33.abi ¶

H based fake crystals : magnetic groups, Shubnikov type IV Test the generation and recognition of the orthorhombic space groups (part I)

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t34.abi ¶

H based fake crystals : magnetic groups, Shubnikov type IV Test the generation and recognition of the orthorhombic space groups (part II)

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t35.abi ¶

H based fake crystals : magnetic groups, Shubnikov type IV Test the generation and recognition of the orthorhombic space groups (part III)

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t36.abi ¶

H based fake crystals : magnetic groups, Shubnikov type IV Test the generation and recognition of the tetragonal space groups (part I)

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t37.abi ¶

H based fake crystals : magnetic groups, Shubnikov type IV Test the generation and recognition of the tetragonal space groups (part II)

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t38.abi ¶

H based fake crystals : magnetic groups, Shubnikov type IV Test the generation and recognition of the trigonal and hexagonal space groups

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t39.abi ¶

H based fake crystals : magnetic groups, Shubnikov type IV Test the generation and recognition of the cubic space groups

Executable: abinit
Keywords(s): abinit
Topic(s): topic_crystal

tests/v3/Input/t40.abi ¶

8 atoms of Si in an elongated box. 4 of them are fixed, while atoms 5 and 6 and 7 and 8 are grouped by pair, such as the sum of their relative separations along y is constrained to 8.0 . This is a crazy constraint, just to show that it can be done !

Executable: abinit
Keywords(s): abinit
Topic(s): topic_GeoOpt, topic_MolecularDynamics
Author(s): S. Erwin

tests/v3/Input/t42.abi ¶

Magnesium HCP. Optimize the cell volume and shape using different constraints. Checks whether the stresses are symmetric, and whether the optimisation algorithm does not break the symmetry. Also checks the possibility to disable the stop after violation of the condition related to dilatmx. This is done in dataset 6. The optimization delivers acell values slightly different from those of dataset 2.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_GeoOpt

tests/v3/Input/t43.abi ¶

No description available

Executable: abinit
Keywords(s): abinit
Topic(s): topic_TuningSpeedMem

tests/v3/Input/t45.abi ¶

8 Silicon atoms + 1 interstitial Mg atom. Try to get the inner bands (close to the Fermi energy), not the lower ones, thanks to wfoptalg=2. It works, but it does not seem very efficient. Still subject of study.

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t46.abi ¶

2 Silicon atoms, in a diamond structure. Test the computation of the DOS, using the linear tetrahedron method.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_ElecDOS

tests/v3/Input/t47.abi ¶

Fe2 dimer in a big box, treated with non-collinear magnetism. First dataset is the metallic treatment, second dataset is a fixed occupation number treatment. Dataset 3 to 5 start from other initial magnetization direction Only 5 or 2 steps. The run is not invariant against changing the initial magnetization direction. If the wavefunctions were completely optimized in the first fixed potential, the run should be invariant …

Executable: abinit
Keywords(s): abinit
Author(s): G. Zerah

tests/v3/Input/t48.abi ¶

H2 molecule, using a local pseudopotential, and the HTCH GGA. Compute the total energy and force as a displacement of the second atom along x. Direct calculation of the gradient with respect to reduced coordinates gives -2.927435141005 Ha while finite differences gives : with delta(xred)=0.0002, -2.9274480325 Ha with delta(xred)=0.0001, -2.9274332229 Ha . Combining the results gives -2.9274351408 Ha. Excellent.

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t49.abi ¶

Si2 diatomic molecule. Spin-polarized (ferromagnetic). Test the HTCH GGA functional. Direct calculation of the gradient with respect to reduced coordinates gives 0.244706637148 Ha while finite differences gives : with delta(xred)=0.002, -0.2447071033 Ha Better finite-difference estimation leads to better agreement. Cannot be executed in parallel. — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t50.abi ¶

Mg atom, in a big box, displaced from the center, test different k points with time-reversal symmetry, and different fftalg values (4xx) corresponding to the 2002 FFT of SGoedecker.

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t51.abi ¶

Fe BCC crystal. Constraint the magnetic moment, using the input variable spinmagntarget.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_spinpolarisation

tests/v3/Input/t52.abi ¶

Bulk Aluminium, FCC, with 2 special points, occopt=4 and tsmear=0.05 . Same as test v1 #1, except use different energy and length units. Test the use of dimensional input variables.

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t53.abi ¶

O2 molecule, treated like a metal (there is a degeneracy at the Fermi level), occopt=4 and tsmear=0.04 , with nsppol=2 . Use spinat to polarize the molecule at start. Same as test v1 #8, except use different energy and length units. Test the use of dimensional and logical input variables.

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t54.abi ¶

(HeH)+ in a big box. Computation of oscillator strengths, in the TDxOEP/xOEP approximation. Use a different geometry than in test 42 of test/v2. The Thomas-Reiche-Kuhn sum rule (sum of oscillator strengths should be the number of electrons, that is, two in this case) should be valid, since we are using local pseudopotentials. However, the number of bands needed to get it is huge : nbands sum rule 20 1.34 (present case) 30 1.45 40 1.61 60 1.68 80 1.74 100 1.77 120 1.82 160 1.88 200 1.90 240 1.92

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t55.abi ¶

N2 molecule non-spin-polarized, in a big box. Compute excitation energies, as well as Cauchy coefficients. The Cauchy (-2) coefficient is the low-frequency optical polarisability. The present test uses a small box (6x5x5 Angstrom), a small energy cut-off (25 Ha), and only 12 states. Two different exchange-correlation functionals are treated : ixc=1 (Teter93), and ixc=7 (PW92). Experimental values are taken from Goerling at al, J. Chem. Phys. 110, 2785 (1999)). Experimental values for the singlet excitation energies are : 1pi_g 9.31eV 1sig_u- 9.92eV 1del_u 10.27eV The present test gives 1pi_g 9.47eV 1sig_u- 9.91eV 1del_u 10.45eV With a larger box (8x7x7) 1pi_g 9.33eV 1sig_u- 9.84eV 1del_u 10.38eV With a larger cutoff (60Ha) 1pi_g 9.38eV 1sig_u- 9.77eV 1del_u 10.31eV With a larger number of states (30) 1pi_g 9.44eV 1sig_u- 9.91eV 1del_u 10.45eV Experimental values for the Cauchy coefficients are: (These values should be updated, the real ones are smaller by a few percent, because a buffer has been introduced in tddft.f) (-2) 11.74au, (-4) 30.11au, (-6) 101.8au The present test gives (-2) 8.012au, (-4) 27.83au, (-6) 108.4au With a larger box (8x7x7) (-2) 7.112au, (-4) 25.51au, (-6) 102.2au With a larger cutoff (60Ha) (-2) 7.717au, (-4) 26.87au, (-6) 104.6au With a larger number of states (30) (-2) 11.70au, (-4) 34.56au, (-6) 123.3au (The larger number of states is important to give reasonable values …) Experimental values for the triplet excitation energies are : 3pi_g 7.75eV 3sig_u+ 8.04eV 3del_u 8.88eV 3sig_u- 9.67eV 3pi_u 11.19eV The present test gives 3pi_g 7.83eV 3sig_u+ 8.11eV 3del_u 9.06eV 3sig_u- 9.91eV 3pi_u 10.91eV With a larger box (8x7x7) 3pi_g 7.70eV 3sig_u+ 8.13eV 3del_u 9.04eV 3sig_u- 9.85eV 3pi_u 10.71eV With a larger cutoff (60Ha) 3pi_g 7.73eV 3sig_u+ 7.88eV 3del_u 8.88eV 3sig_u- 9.77eV 3pi_u 10.44eV With a larger number of states (30) 3pi_g 7.83eV 3sig_u+ 8.04eV 3del_u 9.04eV 3sig_u- 9.91eV 3pi_u 10.90eV Note that the use of the PW92 functional instead of the Teter93 functional does not affect the singlet values, but have some effects on the triplet values: they change from 3pi_g 7.83eV 3sig_u+ 8.11eV 3del_u 9.06eV 3sig_u- 9.91eV 3pi_u 10.91eV to 3pi_g 7.85eV 3sig_u+ 8.16eV 3del_u 9.08eV 3sig_u- 9.91eV 3pi_u 10.93eV In the Goerling paper, still another functional was used, the Vosko-Wilk-Nussair one, whose spin dependence is not very accurate, hence the large differences for the triplet states. When this functional will be coded in ABINIT, it will be worth to complete the present test.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_TDDFT

tests/v3/Input/t56.abi ¶

MgO FCC crystal, with low cut-off, and 32 k points. Pseudopotentials WITHOUT a non-linear core correction. Prepare the Bader density analysis

Executable: abinit
Keywords(s): abinit
Topic(s): topic_Bader

tests/v3/Input/t57.abi ¶

MgO FCC crystal, Bader analysis. Examine the Oxygen atom only. Determine correctly 18 bonding critical points, 24 ring critical points, and 8 cage critical points. (In agreement with Euler’s relation : #BCP-#RCP+#CCP=2) The bonding critical points are quite accurate, while for the ring critical points, the criteria defined by the input variables lstep and lgrad are not fulfilled for all the CP. The coordinates are rather inaccurate. In particular, the symmetry between RCP is broken. This is seen the most clearly at the level of the laplacian eigenvalues. This breaking of symmetry naturally originates from the fact that the FFT grid is not symmetric (the lattice was chosen primitive FCC), so that the finite elements used for the interpolation are also not symmetric. This cannot be improved by just tuning the numerical parameters. Instead, one should consider the Bader analysis in a FCC conventional cell, instead of the primitive one. Get 2 core electrons, 7.6796 valence electrons. The nucleus charge is +8. The Oxygen atom-in-molecule has a net charge of -1.6796.

Executable: aim
Keywords(s): NC, aim
Topic(s): topic_Bader

tests/v3/Input/t58.abi ¶

Diamond Si in an orthorhombic cell, in preparation of cut3d analysis, see test 59.

Executable: abinit
Keywords(s): NC, abinit
Author(s): JF. Briere

tests/v3/Input/t59.abi ¶

Analysis of the output WF of the preceeding test by cut3d : output the wavefunction for second k point, third band.

Executable: cut3d
Keywords(s): NC, cut3d
Author(s): JF. Briere

tests/v3/Input/t60.abi ¶

NaCl FCC crystal, with low cut-off, and 32 k points. Prepare the Hirshfeld density analysis.

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t61.abi ¶

NaCl FCC crystal. Perform Hirshfeld analysis of the density file generated by test 60.

Executable: cut3d
Keywords(s): cut3d

tests/v3/Input/t62.abi ¶

Si diamond. Usual geometry, psps. Low ecut (3 Ha) With a 4x4x4 k point grid (!only one shift, but OK because symmetry is imposed). Then, non-self-consistent calculation for k points that have special istwfk values, for further analysis by cut3d in the next tests.

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t63.abi ¶

Analysis of the output WF of the preceeding test by cut3d : output the wavefunction for 0 0 0), 1^st band

Executable: cut3d
Keywords(s): cut3d

tests/v3/Input/t64.abi ¶

Analysis of the output WF of the preceeding test by cut3d : output the wavefunction for (½ 0 0), 2^nd band

Executable: cut3d
Keywords(s): cut3d

tests/v3/Input/t65.abi ¶

One aluminum atom in a big box. For further analysis by cut3d in the next tests.

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t66.abi ¶

Analysis of the output WFs of the preceeding test by cut3d : angular analysis. istwfk=1

Executable: cut3d
Keywords(s): cut3d

tests/v3/Input/t67.abi ¶

Analysis of the output WFs of the test#66 by cut3d : angular analysis. istwfk/=1

Executable: cut3d
Keywords(s): cut3d

tests/v3/Input/t70.abi ¶

H2 molecule, using a local pseudopotential, and GGA. Similar to test 8 of v3 but use the revPBE XC functional. Compute the interatomic force constant for the displacement of the second atom along x. RF calculation of the 2DTE gives 188.66748730880 Ha while finite differences gives : with delta(xred)=0.0002, 188.66799915 Ha with delta(xred)=0.0001, 188.66761529 Ha . Combining the results gives 188.66748734 Ha. Excellent.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t71.abi ¶

H2 molecule, using a local pseudopotential, and GGA. Similar to test 8 of v3 but use the RPBE XC functional. Compute the interatomic force constant for the displacement of the second atom along x. RF calculation of the 2DTE gives 188.92567363225 Ha while finite differences gives : with delta(xred)=0.0002, 188.92618485 Ha with delta(xred)=0.0001, 188.92580145 Ha Combining the results gives 188.92567365 Ha Excellent

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t72.abi ¶

H, compressed simple cubic, to test accurately RF in the GGA with non-zero q. Similar to Tv2#90, except for GGA. No linear XC core correction. The total energy of the 1-atom cell is -0.56144810109 Ha The 2DTE with respect to a q(0 0 0) phonon is 4.3E-6 . The 2DTE with respect to a transverse q(½ 0 0) phonon is 2.076817E-02 . The 2DTE with respect to a transverse q(¼ 0 0) phonon is 1.105266E-02.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t73.abi ¶

H, compressed simple cubic, frozen-phonon calculations corresponding to test 72. No linear XC core correction. The total energy of the quadruple cell is -2.2457924013451 Ha, in excellent agreement with the result of test 72. The frozen-phonon (from forces) calculation of the 2DTE for the q(½ 0 0) case gives 2.0769790d-2 . A better finite-difference scheme, using a doubled displacement to cancel the finite-difference error, gives 2.076834d-2. The frozen-phonon (from forces) calculation of the 2DTE for the q(¼ 0 0) case gives 1.105321d-2 . A better finite-difference scheme, using a doubled displacement to cancel the finite-difference error, gives 1.105275d-2 .

Executable: abinit
Keywords(s): abinit

tests/v3/Input/t74.abi ¶

O2 (non-spin-polarized, non-linear XC core correction, LDA) Fixed occupation numbers This is to demonstrate a subtlety of the analysis of finite differences : the effect of the symmetrization. In dataset 1-3, one computes the total energy and forces, with automatic computation of symmetries, including symmetrization of the forces (or reduced gradients). The reduced gradients with respect to displacements of the first atom along z in datasets 1 and 3 are -5.705435136802 Ha and -5.692472863816 Ha, giving the 2DTE of 129.62 Ha. In dataset 4, the RF 2DTE is computed, and the agreement with finite-differences of datasets 1 and 3 is quite bad: 127.90998027 Ha, 1.5% error ! However, the agreement with the finite differences of forces in datasets 5 and 6 (-5.705349696912 Ha and -5.692558689744 Ha), where the symmetrization of forces is not done, is excellent : the finite-difference gives 127.91007168 Ha, less than 0.0001 Ha error. Explanation : forces in the geometry of datasets 1,3,5 and 6 are not really symmetric, because of the underlying FFT grid, used for the evaluation of the XC functional ! This can be seen in the fulfillment of the acoustic sum rule. With the present low-cutoff, the frequency of the acoustic mode is 264i cm-1, a strong breaking of the sum rule. With 20Ha, the frequency is 43.18 cm-1, much better. Other values : 25 Ha, 19.03i cm-1, 30 Ha, 21.02i cm-1, 35 Ha, 20.14i cm-1, 50 Ha, 3.57 cm-1 Note the (misleading) plateau between 25 Ha and 35 Ha : the convergence towards 0 cm-1 start again only beyond 35 Ha. The influence of the FFT grid depends strongly on the pseudopotential.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t75.abi ¶

O2 (non-spin-polarized, non-linear XC core correction, LDA) Metallic occupation numbers. For metallic occupation numbers, RF computation of 2DTE at Gamma, when taking Fermi energy changes (frzfermi=0), will give the same answer than finite-difference of GS computations. However, prior to v4.4, the change of Fermi energy due to the perturbation was not computed. This corresponds to calculations performed with frzfermi=1 (should be used only for testing purposes). In dataset 1-3, one computes the total energy and forces, without symmetries, as it should be for accurate finite-difference tests. The reduced gradients with respect to displacements of the first atom along z in datasets 1 and 3 are -5.705344113253 Ha and -5.692553418498 Ha, giving the 2DTE of 127.90 Ha. In dataset 4, RF is computed with the Fermi energy correction, and the agreement with finite-differences of datasets 1 and 3 is good : one gets 127.9068 Ha . In dataset 5, RF is computed with frozen Fermi energy and the disagreement with finite-differences of datasets 1 and 3 is large: one gets 100.9991668 Ha .

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t76.abi ¶

Al2 molecule in a big box. Treat 8 bands, occupied using occopt=4. Similar to test 36 of v2, except use PBE GGA. For a metallic occopt, the frozen-phonon (finite-difference) approach is strictly equivalent to the RF approach only at q/=Gamma. Here, computes the result at q=(0 0 ½). With delta(xred)=0.0001 (DATASET 5), one gets delta(etot)/delta(xred)=0.41050702 . The direct computation of 2DTE at the target geometry gives 0.410506 .

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t77.abi ¶

BaO crystal. Computation of band-by-band decomposition of Born effective charges. Also, computation of the electronic localization tensor, and its band-by-band decomposition.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): M. Veithen

tests/v3/Input/t78.abi ¶

Aluminum FCC. Only one k point. Preparation of the conductivity test number 79. Of course, 1 k point is much to small to allow to get the correct conductivity, but it is for testing purposes only.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): V. Recoules

tests/v3/Input/t79.abi ¶

Aluminum FCC : test the conductivity. Only for testing purposes : no physical meaning !!

Executable: conducti
Keywords(s): NC, conducti
Author(s): V. Recoules

tests/v3/Input/t80.abi ¶

H2 molecule : examine the rotational freedom. The present test produces the following vibrational frequencies (with degeneracies indicated): 56.89 i cm-1 (2) 0.41 cm-1 (2) 1.05 cm-1 3800 cm-1 The large frequency corresponds to the stretching mode, and has the right order of magnitude. The frequencies close to 1 cm-1 corresponds to translation modes, and are small enough for usual applications. The 56.89 i cm-1 mode corresponds to rotation of the H2 molecule. The magnitude of this frequency might seem quite large. Here are the results of tests made to understand this phenomenon. First, note that ecut 12 acell 3*14 Increasing the value of ecut to 25 decreases the magnitude of the frequency to 36.8 cm-1 . However, in order to continue to make it smaller, the cell size must be increased , and an oscillatory behaviour is observed : 3*16 45.6 i cm-1 3*18 22.7 cm-1 3*20 19.1 i cm-1 3*22 15.7 i cm-1 3*24 13.7 cm-1 Many other tests have been set up. In particular, it was observed that the frequency of the oscillatory behaviour changes with the ecut, and also that using the Gamma point, instead of the ¼ ¼ ¼ k point (used in this test) degrades the convergence. The overall picture is as follows. There are different reasons for the translation and rotation modes to acquire a non-zero frequency when plane waves and supercells are used. Still, as concerns translations, only the existence of a discretization of the XC grid is important. For rotations, supercell effects are also present : - alignement of dipole or quadrupoles - interaction between tails of wavefunctions, accross cells Since the convergence in supercell size is oscillatory, we infer that the breaking of the rotational invariance is mostly due to interaction between wavefunction tails. This will be checked by confining the system in a spherical well, in a forthcoming test.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t81.abi ¶

Ice VIII (H2O centered tetragonal), with only the Gamma point, and a low ecut, and small number of steps. Test GS and RF (only one perturbation). This is to check that local and non-local (so, varying number of projectors) psps can be merged LDA

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): D. Klug

tests/v3/Input/t82.abi ¶

Ice VIII (H2O centered tetragonal), with only the Gamma point, and a low ecut, and small number of steps. Test GS and RF (only one perturbation). This is to check that local and non-local (so, varying number of projectors) psps can be merged. Same as test 81, except GGA. Note that the underlying FFT grid does not respect the symmetry of the lattice. Contirbuted by

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): D. Klug

tests/v3/Input/t83.abi ¶

AlAs (zinc-blende structure). Compute different response functions, then perform a computation of 3^rd derivative of total energy. (to be described in more detail)

Executable: abinit
Keywords(s): DFPT, MINIMAL, NC, NONLINEAR, abinit
Topic(s): topic_nonlinear

tests/v3/Input/t84.abi ¶

Bi A7 structure (2 atoms per unit cell), using the HGH pseudopotential, within LDA. Fixed cell dimensions. Treated as a semi-conductor Test the response to atomic displacements, and electric field, without spin-orbit. Check the invariance with respect to cartesian coordinates. Datasets 1-3 : GS, ddk, phonon+ elfd with the trigonal axis aligned with z Datasets 4-6 : GS, ddk, phonon+ elfd with the trigonal axis aligned with (111)

In v3.3 and previous, there was an error of sign in cart29.f, for the off-diagonal elements of the dielectric tensor. The present dielectric tensor gives (z dir) perp 5.998365 parallel 5.606745 (111 dir) diagonal 5.867825 off-diag -0.130540 This is coherent: perp=diagonal-off-diag, para=diagonal+2*off-diag

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v3/Input/t85.abi ¶

NiTi simple cubic (RockSalt) Metallic. Different mems are zero. The second perturbation does not converge well ! Should be improved.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): M. Tijssens

tests/v3/Input/t86.abi ¶

Si diamond Spin-polarized calculation (nspden=2) RF phonon with q=0.5 0 0

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): T. Hasegawa

tests/v3/Input/t87.abi ¶

Test on splitting screening calculation using nqptdm and qptdm Si in 2-atom diamond unit cell (nkpt 2; ecut 6) In dataset 1, ABINIT finds the ground state (tolwfr 1.0d-16) the eigenvectors necessary for the GW calculation being stored in _WFK. In datasets 2-4, ABINIT computes the eps^-1 matrix for 1 qpt , 2 qpts, 3qpts respectively

Executable: abinit
Keywords(s): GW, MINIMAL, abinit
Author(s): R. Shaltaf

tests/v3/Input/t88.abi ¶

Test of mrgscr utility Merging the screening files already generated in the test 87 in a single file.

Executable: mrgscr
Keywords(s): GW, MINIMAL, mrgscr
Author(s): R. Shaltaf

tests/v3/Input/t89.abi ¶

Test of mrgscr utility mrgscr is used here to check the status of screening file (from test 88), what is there and what is needed.

Executable: mrgscr
Keywords(s): GW, MINIMAL, mrgscr
Author(s): R. Shaltaf

tests/v3/Input/t90.abi ¶

Test of mrgscr utility. Option for q-point recovery

Executable: mrgscr
Keywords(s): GW, MINIMAL, mrgscr
Author(s): M. Giantomassi

tests/v3/Input/t91.abi ¶

Test of mrgscr utility Merging the screening files already generated in the test 87 in a single file.

Executable: mrgscr
Keywords(s): GW, MINIMAL, mrgscr
Author(s): R. Shaltaf

tests/v3/Input/t92.abi ¶

Linear chain of X2 molecules (2 atoms per unit cell), using alchemical atoms (well, with no mixing, just for a test) Computation of the second derivative of the total energy with respect to a atomic displacement perpendicular to the chain, with q(0 0 ½) wavevector. The first psp is Si, the second one is Ge, but the mixing coefficients are 1.0 and 0.0 . See test 4 of v2, except with alchemy.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Topic(s): topic_AtomTypes

tests/v3/Input/t93.abi ¶

Linear chain of X2 molecules (2 atoms per unit cell), using alchemical atoms, GS only. The first psp is Ge, the second one is Si, but the mixing coefficients are 0.0 and 1.0 . See previous test, except GS only, and the two atoms are switched.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_AtomTypes

tests/v3/Input/t94.abi ¶

Linear chain of X2 molecules (2 atoms per unit cell), using alchemical atoms, GS only. The first psp is Si, the second one is Si, the mixing coefficients are 0.2 and 0.8 , then, in a second dataset, they are 0.5 and 0.5 . Should give same numerical results as the previous test.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_AtomTypes

tests/v3/Input/t95.abi ¶

Linear chain of X2 molecules (2 atoms per unit cell), using alchemical atoms, GS only. The first psp is Si, the second one is Ge, the mixing coefficients are 0.2 and 0.8, then 0.5 and 0.5 , then 0.001 and 0.999 .

Executable: abinit
Keywords(s): abinit
Topic(s): topic_AtomTypes

tests/v3/Input/t96.abi ¶

Linear chain of X2 molecules (2 atoms per unit cell), using alchemical atoms, GS only. The first psp is Si, the second one is Ge, the mixing coefficients are 0.5 and 0.5 . The pseudopotentials differ from the ones of test #93 .

Executable: abinit
Keywords(s): abinit
Topic(s): topic_AtomTypes

tests/v3/Input/t97.abi ¶

Fake MoSixO(1-x) molecule along the diagonal of a cube, using alchemical pseudopotentials. Si and O are not isovalent, so might not be physically meaningful. 4 pairs of mixing coefficients are studied, including one for which the occupation numbers becomes fractionary.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_AtomTypes

tests/v3/Input/t98.abi ¶

H based fake crystals, checking the output of t28. Test the recognition of the trigonal and hexagonal space groups, from spgroup 143 to 194.

Executable: abinit
Keywords(s): abinit

v4¶

tests/v4/Input/t01.abi ¶

Si diamond. Usual geometry, k points, psps. One of the two atoms is displaced in order to have non-zeroforces. Test whether energy and forces (and soon stresses) are correctly given, even with use of spherical harmonics. Perform first computation with the use of Legendre polynomials; Then perform a computation with the use of spherical harmonics. Both must give the same results.

Executable: abinit
Keywords(s): abinit

tests/v4/Input/t02.abi ¶

Generate first-order responses for GaAs (zinc-blende) (from test v2 #98). Compute responses at Gamma: 1) Ground state calculation, with a k-point sampling in the IBZ only; 2) Computation of the ddk response; 3) Computation of the dynamical matrix at Gamma, as well as the Born effective charges, and the dielectric tensor ; Perform five datasets: * First dataset is the ground state calculation, * Second dataset compute ddk perturbation with the use of Legendre Polynomials for the nl operator, * Third dataset compute phonon and elec. field perturbation with the use of Legendre Polynomials for the nl operator, * Fourth dataset compute ddk perturbation with the use of spherical harmonics for the nl operator, * Fifth dataset compute phonon and elec. field perturbation with the use of spherical harmonics for the nl operator. Datasets 2 and 3 must give the same results as 4 and 5.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v4/Input/t03.abi ¶

Si in diamond structure. 2 k points, low ecut. Perform a test of “Phoney pseudopotential with Hamann grid”, using spherical harmonics in the computation of the nonlocal operator. Perform two datasets: First dataset with the use of Legendre Polynomials, Second dataset with the use of spherical harmonics (useylm=1). Both datasets must give the same results.

Executable: abinit
Keywords(s): abinit

tests/v4/Input/t04.abi ¶

Ca in orthorhombic structure. 1 k point, low ecut. Perform a test of GS total energy computation, using an experimental PAW pseudopotential (pspcod=7).

Executable: abinit
Keywords(s): PAW, abinit

tests/v4/Input/t05.abi ¶

O in orthorhombic structure. 1 k point, low ecut. Experimental PAW pseudopotential. The aim of this test is to verify that different values of input variable ‘ortalg’ give the same results for total energy. ‘ortalg’ is use in the conjugate gradient algorithm which solves, in the case of PAW calculations, a generalized eigenproblem (H.|Psi>=Lambda.S|Psi>). Three datasets are perfomed ; they must give the same total energies values (when converged).

Executable: abinit
Keywords(s): PAW, abinit

tests/v4/Input/t06.abi ¶

O in orthorhombic structure. 1 k point, low ecut. Experimental PAW pseudopotential. The aim of this test is to mesure the convergence of the total energy versus the variable ‘ecut’. 6 datasets are performed with ecut varying from 8 Ha to 18 Ha Cut-off for the fine grid (used to transfer data from spherical meshes to FFt meshes) remain constant.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_PAW

tests/v4/Input/t07.abi ¶

O in arbitrary structure. 1 k point, low ecut. Experimental PAW pseudopotential. The aim of this test is to test the differents mixing scheme in PAW formalism. Different values of iscf, pawmixdg and pawoptmix are choosen. Features tested: - mixing on density or potential (mod(iscf,10)) - different mixing schemes (iscf) - inclusion of spherical part in residual (pawoptmix) - mixing on coarse or fine grid (pawmixdg) - mixing factor for spherical part (pawsphmix) All mixing schemes give the same total energy.

Executable: abinit
Keywords(s): PAW, abinit

tests/v4/Input/t08.abi ¶

Fe in BCC structure. Low cut-offs and few k-points. This test is done within GGA and (ferro-)magnetism in PAW formalism. The same job is done twice with two differents PAW datasets. First PAW dataset is Fe with a “Bessel” compensation charge shape function expressed analytically. SecondPAW dataset is Fe with a “Bessel” compensation charge shape function expressed numerically.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_PAW

tests/v4/Input/t09.abi ¶

Fe in HCP structure. Low cut-offs and few k-points. This test is done within GGA and no magnetism in PAW formalism. The same job is done twice with two differents values of mkmem.

Executable: abinit
Keywords(s): PAW, abinit

tests/v4/Input/t17.abi ¶

PAW: test of some variables reserved to experienced users Silicon with few k-points and low cut-off

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_PAW
Author(s): M. Torrent

tests/v4/Input/t20.abi ¶

Test of the pspcod=8 input format (contributed by D.R. Hamann) This format is primarily intended to offer a flexible platform for those who wish to experiment with their own features in norm-conserving pseudopotentials. A full description and discussion is given on the ABINIT wiki https://wiki.abinit.org/doku.php?id=developers:pseudos:psp8_format This test case, CaO, is an example of self-interaction-corrected pseudopotentials in the style of D. Vogel, P. Krueger, and J. Pollmann, Phys. Rev. B 52, 14 316 (1995). The bandgap (direct) in the test example, 11.2eV, is in excellent agreement with experiment, but is rather strongly dependent on the radius at which the self-interaction-correction of Ca is (smoothly) cut off. The sic pseudopotentials used in this test should not be considered anything but early-stage experiments and should not be used for any other purpose.

Executable: abinit
Keywords(s): abinit, psp8
Author(s): D.R. Hamann

tests/v4/Input/t21.abi ¶

H based fake crystals : magnetic groups, Shubnikov type III Test the generation and recognition of the orthorhombic space groups (part I : spgroup 16 to 46)

Executable: abinit
Keywords(s): abinit

tests/v4/Input/t22.abi ¶

H based fake crystals : magnetic groups, Shubnikov type III Test the generation and recognition of the orthorhombic space groups (part II : spgroup 47 to 62)

Executable: abinit
Keywords(s): abinit

tests/v4/Input/t23.abi ¶

H based fake crystals : magnetic groups, Shubnikov type III Test the generation and recognition of the orthorhombic space groups (part III : spgroup 63 to 74)

Executable: abinit
Keywords(s): abinit

tests/v4/Input/t24.abi ¶

H based fake crystals : magnetic groups, Shubnikov type III Test the generation and recognition of the tetragonal space groups (part I : spgroup 75 to 98)

Executable: abinit
Keywords(s): abinit

tests/v4/Input/t25.abi ¶

H based fake crystals : magnetic groups, Shubnikov type III Test the generation and recognition of the tetragonal space groups (part II : spgroup 99 to 122)

Executable: abinit
Keywords(s): abinit

tests/v4/Input/t26.abi ¶

H based fake crystals : magnetic groups, Shubnikov type III Test the generation and recognition of the tetragonal space groups (part III : spgroup 123 to 130)

Executable: abinit
Keywords(s): abinit

tests/v4/Input/t27.abi ¶

H based fake crystals : magnetic groups, Shubnikov type III Test the generation and recognition of the tetragonal space groups (part IV : spgroup 131 to 142)

Executable: abinit
Keywords(s): abinit

tests/v4/Input/t28.abi ¶

H based fake crystals : magnetic groups, Shubnikov type III Test the generation and recognition of the rhombohedral sub system (spgroup 143 to 167)

Executable: abinit
Keywords(s): abinit

tests/v4/Input/t29.abi ¶

H based fake crystals : magnetic groups, Shubnikov type III Test the generation and recognition of the hexagonal sub system (spgroup 168 to 194)

Executable: abinit
Keywords(s): abinit

tests/v4/Input/t30.abi ¶

Simple cubic lattice of Mg atoms, with low cut-off. Pseudopotentials WITHOUT a non-linear core correction. Prepare the Bader density analysis

Executable: abinit
Keywords(s): abinit
Topic(s): topic_Bader

tests/v4/Input/t31.abi ¶

Simple cubic lattice of Mg atoms, Bader analysis. Determine correctly 6 bonding critical points, 12 ring critical points, and 8 cage critical points. (In agreement with Euler’s relation : #BCP-#RCP+#CCP=2) The positions are very accurate (and fully coherent with symmetries). The eigenvalues of laplacian also fulfill the requirements symmetry. Bader charge is 12.0357, while it should be exactly 12 (10 core electrons and 2 valence electrons). The error is mostly due to insufficient angular sampling (only 5 theta and 5 phi in an octant). Going to (10,10) gives 11.9928, and (20,20) gives 11.9980. But in the latter case, the CPU time required is multiplied by about 10 when compared to the present setting.

Executable: aim
Keywords(s): aim
Topic(s): topic_Bader

tests/v4/Input/t32.abi ¶

MgO molecule, with low cut-off, in a big box, and one k point. Pseudopotentials WITHOUT a non-linear core correction. Prepare the Bader density analysis

Executable: abinit
Keywords(s): abinit
Topic(s): topic_Bader

tests/v4/Input/t33.abi ¶

MgO molecule, Bader analysis. Examine the Oxygen atom only. Determine 2 bonding critical points (only !), 8 ring critical points, and 8 cage critical points. (In agreement with Euler’s relation : #BCP-#RCP+#CCP=2) The ecut that was used in test case 32 is quite low, so that the accuracy of the critical points is not too good. Especially, symmetries are broken at the level of 0.0003. Get 2 core electrons, 6.8043 valence electrons. The nucleus charge is +8. The Oxygen atom-in-molecule has a net charge of -0.8043. Additional explanation about the weak number of BCP for oxygen. One might expect the O atom to be connected through the other O atoms in neighbouring cells (x and y directions - hence 4 BCPs in these directions), but one sees that the only existing BCPs are towards the Mg atoms. This is surprising, but correct ! Indeed, the density at the middle of the segment between two O atoms along x (or y) is LOWER than the density at the middle of the segment between two Mg atoms along x (or y). Indeed, although the O atoms attract electrons from the Mg atoms, they become negatively charged, and the potential, in DISTANT regions of the molecule, is lower (so more attractive) on the side of the Mg atoms than on the side of the O atoms ! This means that the tail of the density extends further in the x-y plane containing the Mg atoms, than in the x-y plane containing the O atoms. So, the middle of the segment connecting the O atoms actually belongs to the Mg basin of attraction, and is close to a Cage Critical Point shared by Oxygen and Magnesium atoms. By contrast, the middle of the segment connecting the Mg atoms is, as expected, close to a Bond Critical Point.

Executable: aim
Keywords(s): aim
Topic(s): topic_Bader

tests/v4/Input/t34.abi ¶

MgO molecule, Bader analysis. Examine the Magnesium atom only. This is a pathological case for the currently implemented algorithm : the Bader volume is not convex ! Determine correctly 6 bonding critical points, but only finds 4 ring critical points, and not even one cage critical point ! (Euler’s relation #BCP-#RCP+#CCP=2 is fulfilled, but the number of RCP or CCP is not right) Despite that fact that the critical points are not all found, one can proceed with the other steps of the Bader approach : the CP are only used to get an estimation of the minimal and maximal radii of the Bader surface ! Get 9.8533 core electrons, 1.3388 valence electrons, for a total of 11.1922 electrons. The nucleus charge is +12. The Magnesium atom-in-molecule has a net charge of -0.8078 . Comparing with case 33, one sees that the charge neutrality is violated at the level of 0.0035 electron charge. This is quite good, but a bit lucky. For a better charge neutrality, one has to integrate better on the angles phi and theta (increase nphi and ntheta), and also to increase the ecut of the preliminary abinit run. In any case, with the pathology of the Mg Bader volume (being not convex), one will miss some charge. It should be pretty small, and might even be neglected for all practical purposes (the Bader analysis is just a trend analysis, anyhow) Nevertheless, in this particular case of the MgO molecule, there is a fundamental limit of this algorithm…

Executable: aim
Keywords(s): aim
Topic(s): topic_Bader

tests/v4/Input/t35.abi ¶

One He atom in a big simple cubic box Compute the DOS using the tetrahedron method. Also compute the partial DOS. There is a quite surprising feature of this very simple DOS, that might seem to be due to a bug, but is NOT one. Indeed, the obtained DOS is not continuous (vizualize the result of DATASET 2): at two energies, there is a small, but sizeable jump. This feature is associated with a rather sparse sampling of the Brillouin zone. Indeed, some of the tetrahedra have three corners with perfectly identical energies. Such a set of corners belong to two different tetrahedra. If there is not an equal slope of energy when moving away from each sides of the triangles, in the different tetrahedra, the DOS is discontinuous at the energy of the three shared corners. (explanation found by M. Verstraete)

Executable: abinit
Keywords(s): abinit

tests/v4/Input/t36.abi ¶

Ta, single atom in a box (1k point). Same as test v2 #84 HGH pseudopotential Ecut and acell are NOT realistic. One would need 20 Ha and a 20x20x20 box, while here we have 5 Ha and a 12x12x12 box. Prepare the analysis of next test level degeneracy energy (Ha) spin-orbit splitting 6s 2 -0.194573 5d3/2 4 -0.141779 5d5/2 6 -0.119933 0.0218 6p½ 2 -0.050542 6p3/2 4 -0.031281 0.0193

Executable: abinit
Keywords(s): abinit

tests/v4/Input/t38.abi ¶

Test the computation of the partial DOS, using the linear tetrahedron method. 2 Silicon atoms, in a diamond structure.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_AtomCentered

tests/v4/Input/t39.abi ¶

Analysis of the angular momentum content of the wavefunctions of the previous test (Silicon), at Gamma, X and L, using cut3d .

Executable: cut3d
Keywords(s): cut3d

tests/v4/Input/t40.abi ¶

8-atom Si cube with one atom displaced from the equilibrium position, to set up DEN file for next test.

Executable: abinit
Keywords(s): NC, abinit

tests/v4/Input/t41.abi ¶

Test of macroave, on the basis of the density of the previous run.

Executable: macroave
Keywords(s): NC, macroave
Topic(s): topic_Macroave

tests/v4/Input/t42.abi ¶

Si/Ge heterojunction : 4 layer each. Output the density and potential. Prepare the macroaverage analysis, see next tests.

Executable: abinit
Keywords(s): NC, abinit

tests/v4/Input/t43.abi ¶

Si/Ge heterojunction, see test 42 Analyze the Hartree and XC potential : one filter function, using the average width of a layer, and spline interpolation.

Executable: macroave
Keywords(s): NC, macroave
Topic(s): topic_Macroave

tests/v4/Input/t44.abi ¶

Si/Ge heterojunction, see test 42 Analyze the Hartree and XC potential : two filter functions, using two distinct values (on the order of the average layer width, but otherwise arbitrary), and spline interpolation.

Executable: macroave
Keywords(s): NC, macroave
Topic(s): topic_Macroave

tests/v4/Input/t45.abi ¶

Si/Ge heterojunction, see test 42 Analyze the charge density : one filter function, using the average width of a layer, and linear interpolation.

Executable: macroave
Keywords(s): NC, macroave
Topic(s): topic_Macroave

tests/v4/Input/t46.abi ¶

5-atom Al slab, with three vacuum layers. First, converge the wavefunctions, then compute the STM charge density below and above the Fermi energy, within a 2eV range. Also compute band-by-band decomposition of STM charge density below the Fermi energy, within a 2eV range.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_STM

tests/v4/Input/t50.abi ¶

BaTiO3, cubic structure. Test the use of eivec=4, to produces files from which the phonon band structure can be plotted (test 51). However, due to problems of portability, the output files of this tests are NOT used for the next one. Rather, files produced on one specific platforms have been fixed as input of the next test, and are present as t51_band2eps.displ and t51_band2eps.freq.

Executable: anaddb
Keywords(s): anaddb
Author(s): M. Veithen

tests/v4/Input/t51.abi ¶

Code band2eps: Produce the phonon band structure, in a eps file. BaTiO3, cubic structure.

Executable: band2eps
Keywords(s): band2eps
Author(s): M. Veithen

tests/v4/Input/t52.abi ¶

AlAs, zinc-blende structure. Code abinit (gstate+respfn+nonlinear) Generate the linear and non-linear coefficients, in two DDBs, to be merged and analysed in the tests 53 and 54.

Executable: abinit
Keywords(s): DFPT, NC, NONLINEAR, abinit
Topic(s): topic_nonlinear
Author(s): M. Veithen

tests/v4/Input/t53.abi ¶

AlAs, zinc-blende structure. Code mrgddb Merge the two DDBs generated by test 52, for further use in test 54.

Executable: mrgddb
Keywords(s): mrgddb
Author(s): M. Veithen

tests/v4/Input/t54.abi ¶

AlAs, zinc-blende structure. Code anaddb Analyse the DDB from test 53, for the generation of the electro-optic tensor, and Raman susceptibility coefficients.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_nonlinear
Author(s): M. Veithen

tests/v4/Input/t56.abi ¶

GaAs, zinc-blende structure. Generate the data for optic (linear and non-linear coefficients). to be analysed in the test 57.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Topic(s): topic_Optic

tests/v4/Input/t57.abi ¶

GaAs, zinc-blende structure. Code optic.

Executable: optic
Keywords(s): optic
Topic(s): topic_Optic

tests/v4/Input/t58.abi ¶

Test of the strain perturbation with the GGA Note that this test and the following one, 59, address more advanced features of strain perturbation than the ones going with number 60 to 79, and were developed later, but were placed here for convenience). AlAs in the zincblende structure, with a choice of pseudopotenials that include model core charges. In the LDA, the strain perturbation simply introduces perturbing charge densities leading to perturbing first-order potentials in a straightforward manner. (This perturbation does act differently on the valence and model core charges.) The GGA is a non-trivial extension, since strain perturbs the gradient operator itself. This test is a symmetrized and stripped-down version of a test case used in development which yielded agreement between such RF calculations and numerical derivatives of GS stresses and forces to 1.e-8 to 1.e-9 atomic units for the elastic tensor and intenal strain coupling parameters. Acheiving this agreement does require forcing a considerably more dense fft grid than the default which is accepted here. (ngfft= 50 50 50 was used.) While only the PBE GGA is tested here, all forms present in Abinit should give comparably accurate results.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): D. R. Hamann

tests/v4/Input/t59.abi ¶

Test of the strain perturbation with GGA and spin polarization This is the same as t79, bcc Fe, but with the PBE GGA. This calculation is restricted to one unaxial strain, which adequately tests the polarization-dependent parts of the strain GGA code.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): D. R. Hamann

tests/v4/Input/t60.abi ¶

Test of the the effect of the first-order Fermi energy on a Q=0 phonon calculation in metals. The example is for a hypothetical intermetallic compound MgAl2, in a structure which can be thought of as fcc Al with every third (111) layer replaced by Mg. Technically, this is the hexagonal CdI2 structure, space group #164, P-3 m 1. For this case, neglect of this contribution yields approximately a 2% error in the largest interatomic force constants. Its effect on many force constants for this system cancels because of symmetry. This calculation is not particularly well converged, especially with respect to k sample. A well-converged version is in excellent agreement with interatomic force constants calculated by numerical differentiation of ground-state forces.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): D. R. Hamann

tests/v4/Input/t61.abi ¶

Test of the strain perturbation. Si in the usual diamond structrure using a Troullier-Martins potential including a model core charge. The datasets include an initial ground state run, 2 pairs of 5 ground state runs with incrementally strained lattice vectors rprim (xx and yz strains -0.00004, -0.00002, 0, 0.00002, 0.00004), and one response function run for the strain 2^nd derivatives. This set is illustrative of the kind of testing used extensively in developing the strain perturbation portions of the code. The numerical 2^nd derivatives of the energy wrt strains were computed by applying a 5-point derivative formula to ucvol*sigma(i,j), where the sigmas are the stresses calculated in the series of ground state calculations. These agree with the analytic 2^nd derivatives calculated in the response function run to ~1.E-7 for the data given here. The cartesian internal strain (mixed second derivative wrt strain and atomic coordinate) agrees to ~1E-8. Note that such numerical tests of the internal strain are only valid if the forces are zero (relaxed or by symmetry). Otherwise, the reduced-coordinate 2^nd derivatives must be used for such tests because the conversion to cartesian coordinates is itself strain- dependent and will introduce changes in the computed derivatives. In the actual development tests, stricter converence criteria were used (tolvrs=1.E-24) as well as larger cutoffs, and agreement was obtained at the 1.E-9 level. The model core charge contributes the largest component of the error. ADDITIONAL NOTE : It should be noted that numerical derivative tests of the internal strain should be done by comparing the “2^nd-order matrix” with numerical strain derivatives of the gradients wrt reduced atomic coordinates. These are not normally part of the GS output, but can be obtained by uncommenting the DEBUG section at the end of prtxf.F90. Comparisons between numerical strain derivatives of the cartesian forces and the cartesian internal strain tensor will be incorrect unless the coordinates have been relaxed and the forces are zero within a tight tolerance.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): D. R. Hamann

tests/v4/Input/t62.abi ¶

Test of the strain perturbation. LaAs in a randomly distorted version of its normal rocksalt structure using a non-standard norm conserving potential produced by DRH for this test. Distorted structures were used for most development work so that no components of the strain 2^nd derivatives would be zero by symmetry. A La compound was chosen because its f nonlocal potential makes a significant contribution to the result (10% for a well-converged result although only 1% for the low value of ecut used here), so it tests that the very complex routines for the strain derivatives of the nonlocal energy are behaving properly. (Choices in constructing this La potential were restricted by current limitations of the treatment of fhi- format potentials, and it should not be used for physics results.)

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): D. R. Hamann

tests/v4/Input/t63.abi ¶

Test of the strain perturbation. GaAs in a hypothetical wurzite (hexagonal) strucure, using HGH potentials. The main point here is to test the strain derivatives in a hexagonal symmetry situation. The indexing of the strain components is pert=natom+3 for 3 uniaxial components, and pert=natom+4 for 3 shear components, translating in this case to (dir, pert, cartesian strain) triplets 1 7 xx 1 8 yz 2 7 yy 2 8 xz 3 7 zz 3 8 xy We see that the cartesian 2^nd-order matrix has the expected symmetry despite the lack of any x<->y symmetry operations in this space group. A curious user might wish to extend this test to all strain components (rfstrs2 3; rfdir2 1 1 1) and observe an unexpected symmetry among the cartesian internal strain terms. In particular, certain diagonal and shear terms are identical, such as 1 1 1 7 (x, xx) and 2 1 3 8 (y, xy) where (.,.) means (force, strain).

Executable: abinit
Keywords(s): DFPT, NC, abinit
Topic(s): topic_DFPT
Author(s): D. R. Hamann

tests/v4/Input/t64.abi ¶

Test of the strain perturbation for metals. Al in the standard fcc structure using the gth potential. An issue with metals is that the fermi energy has a non-zero derivative wrt at least some of the strain perturbations. Modifications of the “active space” content restored to the first-order wavefunction (in vtowfk3.f) were implemented to reflect the resulting strain contributions. The fermi energy derivative (itself a 1^st-order quantity) depends on the self- consistent first-order potential, and thus plays a role in the response-function self-consistency loop. As of 4.4.x, a new treatment of the first-order fermi energy significantly improves the rate of convergence and allows all self-consistency algorithms. The results here are in very good agreement with numerical derivatives of ground state calculations with the same input parameters. However, the kpt sample is far from converged and completely inadequate for real calculations.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): D. R. Hamann

tests/v4/Input/t65.abi ¶

Test of the strain perturbation for the rigid-ion piezoelectric tensor. AlP in the zincblende structure but incorporating a rhombohedral distortion of the unit cell to make more tensor components non-zero. The values of ecut and ngkpt are much too small for convergence, and tolwfs should be set smaller, probably 1.E-18 to 1.E-24. A full calculation of the set of d/dk wave functions in dataset 2 is needed, idir2 = 1 1 1, even though idir3 = 1 0 0 in dataset 3, since all d/dk components are needed to compute the cartesian piezoelectric tensor. The only execptions to this are primitive orthorhombic, tetragonal, or cubic lattices with their primitive lattice vectors aligned with the cartesian axes.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): D. R. Hamann

tests/v4/Input/t66.abi ¶

Test of the strain perturbation for the rigid-ion piezoelectric tensor. Rhombohedrally distorted AlP as in the previous test, but using a ground-state finite- difference calculation of the d/dk wave functions. Such calculations were used extensively to test the response function piezoelectric tensor by comparison to numerical derivatives of the ground-state polarization. Using the same k sample in the ground state and response function calculations, excellent agreement has been obtained in a variety of cases (including a better-converged version of this one). Results using the finite- diffrence d/dk and the analytic d/dk as in the preceeding test agree in the limit of large k sample. The analytic form converges much more rapidly, and is consistent with the slowly converging polarization numerical derivatives. The present version of this calculation uses berryopt = -2 to utilize the routine berryphase_new.f The ground-state polarization calculations used to compute the numerical derivatives in such tests should also be computed using berryphase_new.f setting berryopt = -1 and rfdir = 1 1 1 so that the cartesian polarization is automatically generated. This eliminates several issues that needed special attention using berryopt = 1 and the original berryphase.f routine. The resulting cartesian polarization derivatives represent the “improper” piezoelectric tensor, and have to be corrected to yield the “proper” tensor as described in D. Vanderbilt, J. Phys. Chem. Solids 61, 147 (2000), using Eq.(15). The response-function calculation gives the proper piezoelectric tensor. Only the electron response, and not the strain-induced movement of the rigid ions contributes to the proper tensor.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Topic(s): topic_Berry, topic_DFPT
Author(s): D. R. Hamann

tests/v4/Input/t67.abi ¶

This is a DDB file generating run which prepares for the calculation #68. The material is GaAs in hypothetical wurzite (hexagonal) structure, with ecut=5 Hartree, kpoint sampling=2,2,2. The response function calculations are with respect to electric field, strain, and displacement. Notice that the result has not converged yet, due to the low cutoff and k point grid.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): X. Wu

tests/v4/Input/t68.abi ¶

This is the anaddb calculation for the case #67 ,which uses DDB file generated by previous calculation. In this run, several tensors under different boundary conditions are computed. They are respectly: relaxed ion dielectric tensor, free-stress dielectric tensor; relaxed ion elastic (and compliance) tensors under fixed-electric and under fixed- displacement field boundary conditions; internal strain tensors ( force response and displacement response); relaxed ion piezoelectric tensors of several different definations (e, d, g, h tensors). Please refer to doc/theory/vanderbilt-anaddb-notes.pdf for details. In the previous version, only relaxed(clamped) ion dielectric, piezoelectric, elastic tensors and internal strain tensors were computed. In this new version, piezoelectric (d, g, h tensors), free-stress dielectric tensor, elastic tensors at fixed displacement filed and elastic tensor with stress correction are the new abilities of anaddb.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_Elastic
Author(s): X. Wu

tests/v4/Input/t69.abi ¶

This is a DDB file generating run which prepares for the calculation #70. The material is Crystalline AlAs (face-center cubic), with ecut=3 Hartree. Response function calculations are with respect to electric field, strain, and displacement.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): X. Wu

tests/v4/Input/t70.abi ¶

This is the anaddb calculation for the case #69, which uses DDB file generated by previous calculation. In this run, several tensors under different boundary conditions are computed. They are respectly: relaxed ion dielectric tensor, free-stress dielectric tensor; relaxed ion elastic (and compliance) tensors under fixed-electric and under fixed- displacement field boundary conditions; internal strain tensors ( force response and displacement response); relaxed ion piezoelectric tensors of several different definations (e, d, g, h tensors). Please refer to Infos/Theory/vanderbilt-anaddb-notes.pdf for details. In the previous version, only relaxed(clamped) ion dielectric, piezoelectric, elastic tensors and internal strain tensors were computed. In this new version, piezoelectric (d, g, h tensors), free-stress dielectric tensor, elastic tensors at fixed displacement filed and elastic tensor with stress correction are the new abilities of anaddb.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_Elastic
Author(s): X. Wu

tests/v4/Input/t71.abi ¶

Tetragonal PbTiO3. Use ANADDB to impose a polarization with fixed in-plane lattice constant

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_ConstrainedPol
Author(s): M. Veithen

tests/v4/Input/t72.abi ¶

AlAs, zinc-blende structure Compute the polarization along strings of k-points parallel to the primitive vectors of the reciprocal lattice. The Berry phase calculations are performed in three different datasets. For each datatset, ABINIT writes the polarization in reduced coordinates to a DDB.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Topic(s): topic_Berry
Author(s): M. Veithen

tests/v4/Input/t73.abi ¶

Merge the DDB obtained in the previous test

Executable: mrgddb
Keywords(s): mrgddb
Author(s): M. Veithen

tests/v4/Input/t74.abi ¶

AlAs, zinc-blende structure. Use ANADDB to compute the polarization of the previous two tests in cartesian coordinates.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_ConstrainedPol
Author(s): M. Veithen

tests/v4/Input/t75.abi ¶

AlAs, zinc-blende structure (Test of Na Sai’s technique) To compute the polarization, the finite difference expression of the ddk and the second-order energy derivatives.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Topic(s): topic_Berry
Author(s): M. Veithen

tests/v4/Input/t76.abi ¶

Test of Na Sai’s technique). Merge the DDB obtained in the previous test.

Executable: mrgddb
Keywords(s): mrgddb
Author(s): M. Veithen

tests/v4/Input/t77.abi ¶

AlAs, zinc-blende structure. (Test of Na Sai’s technique) To impose a polarization on AlAs: compute new values of the cell parameters and atomic positions. (in practical calculations, these operations must be repeated until convergence is reached)

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_ConstrainedPol
Author(s): M. Veithen

tests/v4/Input/t79.abi ¶

Test of the strain perturbation with spin polarization and metallic occupation of states Fe in the bcc structure. This tests both the introduction of spin polarization into strain response function calculations and an improved treatment of the first-order fermi energy for Q=0 metallic calculations. Similar data (with much larger cutoffs, tighter convergence tolerances, and larger k sample) was used test the elastic tensor in comparison with numerical derivatives of the stress from GS calculations.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): D. R. Hamann

tests/v4/Input/t81.abi ¶

Highly Strained Si (diamond) structure. Self-consistent and response function calculations with respect to strains and displacements in 3 direction are computed. The structure is obtained from relaxing atoms only, after 5% strains eta_3 and eta_6 were applied on purpose. In this run, two DDB files are generated, which are first order and second order derivative data base respectively.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): X. Wu

tests/v4/Input/t82.abi ¶

Highly Strained Si (diamond) structure. Two DDB files generated by test1 are merged into one DDB file.

Executable: mrgddb
Keywords(s): mrgddb
Author(s): X. Wu

tests/v4/Input/t83.abi ¶

Highly Strained Si (diamond) structure. Using the DDB file merged by test2, this test computed the elastic constant (relaxed ion) considering the correction from remaining stresses in the unit cell. Voigt symmetry will be broken. Please refer to: doc/theory/elasticity-oganov.pdf.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_Elastic
Author(s): X. Wu

tests/v4/Input/t84.abi ¶

Si FCC, in primitive cell (2 atoms/cell). Test GW calculation with and without plasmon-pole model.

Executable: abinit
Keywords(s): GW, abinit
Topic(s): topic_GW
Author(s): F. Bruneval

tests/v4/Input/t85.abi ¶

Al FCC, in primitive cell (1 atom/cell). Test GW calculation with and without plasmon-pole model for a metal.

Executable: abinit
Keywords(s): GW, abinit
Topic(s): topic_GW
Author(s): F. Bruneval.

tests/v4/Input/t86.abi ¶

Si FCC, in primitive cell (2 atoms/cell). Test HF, SEX, and COHSEX calculations.

Executable: abinit
Keywords(s): GW, abinit
Author(s): F. Bruneval.

tests/v4/Input/t87.abi ¶

Si FCC, in primitive cell (2 atoms/cell). Test self-consistent HF (3 iterations).

Executable: abinit
Keywords(s): GW, abinit
Author(s): F. Bruneval

tests/v4/Input/t88.abi ¶

Si FCC, in primitive cell (2 atoms/cell). Test self-consistent model GW (2 iterations) following Faleev et al. [PRL 93, 126406 (2004)].

Executable: abinit
Keywords(s): GW, abinit
Author(s): F. Bruneval

tests/v4/Input/t89.abi ¶

Au linear chain. Test the output of a launch.dat file for WanT Note: the file that is produced is not tested, Only the usual output file of ABINIT. Want output does not support MPI with ncpus > 1.

Executable: abinit
Keywords(s): WanT, abinit
Author(s): C. Morari

tests/v4/Input/t91.abi ¶

Test of Mg2 molecule chains, in a slab supercell geometry. Symmetries are broken. k point (¼ ¼ ¼) Use of default values of fftalg and exchn2n3 Reference for test #92.

Executable: abinit
Keywords(s): abinit

tests/v4/Input/t92.abi ¶

Test of Mg2 molecule chains, in a slab supercell geometry. Symmetries are broken. k point (¼ ¼ ¼) Use fftalg 412 and exchn2n3 1. Suitable for tests of space parallelisation.

Executable: abinit
Keywords(s): abinit

tests/v4/Input/t93.abi ¶

Test of Ca, simple cubic , 2 k-point. Testing GS energy and lobpcg algorithm.

Executable: abinit
Keywords(s): abinit

tests/v4/Input/t94.abi ¶

Test of Ca, simple cubic , 2 k-point. Testing GS PAW energy and lobpcg algorithm.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_PAW

tests/v4/Input/t95.abi ¶

Al FCC, in conventional cell (4 atoms/cell). Preparation of the positron calculation, test#96.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_positron

tests/v4/Input/t96.abi ¶

Al FCC, in conventional cell (4 atoms/cell). Positron calculation : lifetime and decay rate.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_positron

tests/v4/Input/t97.abi ¶

Test of molecular dynamics of B atoms, in the isokinetic ensemble, based on the Thomas-Fermi functional (very fast, even with 32 atoms).

Executable: abinit
Keywords(s): abinit
Topic(s): topic_Recursion
Author(s): JF. Danel, L. Kazandjian

tests/v4/Input/t98.abi ¶

Test a fake H system, with Cm symmetry, that ABINIT is unable to recognize as such (it finds Pm). The problem comes from the very high symmetry of the cell, coupled with the very low symmetry of the atomic positions. Contributed by N. Choudhury (see the mail of 7 Jan 2005).

Executable: abinit
Keywords(s): abinit
Author(s): N. Choudhury

tests/v4/Input/t99.abi ¶

Test a fake antiferromagnetic Fe crystal : recognition of symmetries when there is a small set of non-magnetic atoms, and a larger set of antiferromagnetic atoms. There was a bug in pre-4.5.3 versions.

Executable: abinit
Keywords(s): abinit
Author(s): A. Dick

v5¶

tests/v5/Input/t00.abi ¶

HBe molecule, spin-polarized, determination of forces Very quick built-in test, to check that ABINIT is working.

Executable: abinit
Keywords(s): NC, abinit

tests/v5/Input/t01.abi ¶

This is a test, in the norm conserving case, of the Molecular Dynamics flag ionmov==13. With the values of optcell=0, 1, 2 (isothermal (0) , isothermal/isenthalpic with homogeneous cell deformations (1) or full cell deformations (2).) This is the reversible integrator of Martyna, Tuckerman, Tobias and Klein. (Mol. Phys., 1996, p 1117). XG20090912 : Why is the result of dataset 1 and dataset 4 equivalent, while the bmass varies by a factor of 2 ?

Executable: abinit
Keywords(s): abinit
Topic(s): topic_MolecularDynamics

tests/v5/Input/t02.abi ¶

Test of geometry optimization using using ionmov=1,4,5 and 7 Hydrogen molecule inside a box of 12 Bohr This test was created to test ionmov=5

Executable: abinit
Keywords(s): abinit
Topic(s): topic_GeoOpt

tests/v5/Input/t03.abi ¶

uses ionmov 14 : a 14-step time integration by Blanes and Moan.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_MolecularDynamics

tests/v5/Input/t05.abi ¶

PAW response function calculation of derivative of wavefunction (DDK) Si with PAW dataset generated from uspp code. Computes derivative with DFPT formalism, and also computes energies with displaced k+q so that energies can be checked by finite differences.

Executable: abinit
Keywords(s): DDK, DFPT, PAW, abinit
Topic(s): topic_DFPT
Author(s): J. Zwanziger

tests/v5/Input/t06.abi ¶

PAW: test of some variables reserved to experienced users or developers BCC iron, ferromagnetic, GGA, PAW. Also tests maxnsym keyword.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_PAW
Author(s): M. Torrent

tests/v5/Input/t07.abi ¶

Test of the computation of the positron lifetime (using the two-component DFT) within PAW. A cubic box with 4 Al atoms at experimental volume. Low cut-offs, few k-points. Datasets 2 to 3 use ixcpositron=2 i.e. LDA electron-positron correlation provided by Puska, Seitsonen, and Nieminen (PRB 52, 10947). Datasets 4 to 5 use ixcpositron=11 i.e. LDA zero positron density limit parametrized by Arponen and Pajanne and fitted by Sterne and Kaiser (PRB 43, 13892). Dataset 1 performs a simple electronic GS calculation and store the density. Dataset 2 performs a positronic GS calculation in presence of the electronic density computed by dataset 1 (positron=1). Dataset 3 performs an electronic GS calculation in presence of the positronic density computed by dataset 2 (positron=2). Dataset 4 performs an automatic electronic/positronic GS calculation without storage of the wave-functions (positron=-1). Dataset 5 performs an automatic electronic/positronic GS calculation with storage of the wave-functions (positron=-10). Each dataset computes the positron lifetime and annihilation rate after the SCF iterations.

Executable: abinit
Keywords(s): PAW, abinit, positron
Topic(s): topic_positron
Author(s): M. Torrent

tests/v5/Input/t08.abi ¶

Simple test for DFT+U implementation. no forces, 2 Ni and 2 O atoms in an fcc supercell. The cut-off is unrealistic. This test tests the following part of the code : * paw DFT+U (pawpupot, pawpuenergy, pawpuinit)

Executable: abinit
Keywords(s): DFTU, PAW, abinit
Topic(s): topic_DFT+U
Author(s): B. Amadon

tests/v5/Input/t09.abi ¶

Test to prepare a conductivity calculation (test v5#t10) Ground state calculation for 4 Al atoms The number of bands is unrealistic. This test produces files that are inputs for test 10. It tests the following parts of the code: optic_paw, optic_paw_core Note that, in addition to the psp file, the core wave functions file is needed.

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Torrent, S. Mazevet

tests/v5/Input/t10.abi ¶

Tests a PAW conductivity calculation. It tests the following parts of the code: conducti, conducti_paw, conducti_paw_core, emispec_paw

Executable: conducti
Keywords(s): PAW, conducti
Author(s): M. Torrent, S. Mazevet

tests/v5/Input/t11.abi ¶

Generate both DEN and PAWDEN files for silicon. Note that in the PAW case, DEN files include the valence density and compensation charge, while PAWDEN files include the valence and on-site corrections, but not the compensation charge. Therefore, DEN files are needed for further computations, while PAWDEN files are useful for visualization, AIM, and other post-processing of the density. PAW AE DEN not compatible with parallelization over atoms.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_PAW
Author(s): M. Stankovski

tests/v5/Input/t12.abi ¶

cut3d treatment of DEN file from 11. Checks that DEN is properly generated.

Executable: cut3d
Keywords(s): cut3d

tests/v5/Input/t13.abi ¶

cut3d treatment of PAWDEN file from 11. Checks that PAWDEN is properly generated.

Executable: cut3d
Keywords(s): PAW, cut3d

tests/v5/Input/t14.abi ¶

Ni atom in a big box. Test the use of the atvshift variable : change the potential of the d orbitals.

Executable: abinit
Keywords(s): DFTU, PAW, abinit
Topic(s): topic_DFT+U, topic_crystal
Author(s): X. Gonze

tests/v5/Input/t15.abi ¶

Ni molecule in a big box. Test the use of the atvshift variable First dataset : no shift, the ten states number 9 to 18 come from the 3d atomic states, the state number 19 is a bonding 4s state. States number 16 and 17 are degenerate 3d pi antibonding states (m=1 and -1). State number 18 is a 3d sigma antibonding state (m=0). Second dataset : add a 0.001 atomic shift to the m=0 potential. Most of the levels change by less than 0.0002 (and their energy decrease), except state number 9 (a 3d sigma bonding state (m=0)), that goes from -0.24020 to -0.23982 (+0.0004) and state number 18, that goes from -0.15439 to 0.15399 (+0.0004). Third dataset : add a 0.001 atomic shift to the m=1 and m=-1 potentials. All the levels are affected (likely the m=1 and -1 orbitals adjust, and cause modification of the potential), but the states 10, 11, 16, and 17 increase their energy, while the other state see their energy decrease. Acting separately on the m=1 potential or the m=-1 cause (correctly) the breaking of the degeneracy. This test was not easy to make portable. The problem lies in the fact that when the density becomes negative, due to Bragg oscillations, the xc kernel can be extremely large, and when use for the prediction of the residual of the forces, the differences between machines can be extremely large. IN order to see this effect, put ecut 7 and npulayit 7 (its default value).

Executable: abinit
Keywords(s): DFTU, PAW, abinit
Topic(s): topic_DFT+U
Author(s): X. Gonze

tests/v5/Input/t16.abi ¶

NiO: 2 Ni and 2 O atoms in an fcc supercell. Different combinations of nsppol/nspden/nspinor/pawspnorb are tested in the PAW+U formalism: 1- non-magnetic nsppol/nspden/nspinor=1/1/1 2- non-magnetic DFT+U nsppol/nspden/nspinor=1/1/1 3- ferro-magnetic DFT+U nsppol/nspden/nspinor=2/2/1 4- antiferro-magnetic DFT+U nsppol/nspden/nspinor=½/1 5- non-collinear magnetism nsppol/nspden/nspinor=¼/2 6- non-collinear magnetism DFT+U nsppol/nspden/nspinor=¼/2 7- non-collinear magnetism DFT+U+SO nsppol/nspden/nspinor=¼/2 8- non-magnetic DFT+U+SO nsppol/nspden/nspinor=1/½ Cut-off and k-points are unrealistic.

Executable: abinit
Keywords(s): DFTU, PAW, abinit
Topic(s): topic_DFT+U, topic_spinpolarisation
Author(s): M. Torrent

tests/v5/Input/t17.abi ¶

Bi A7 structure (2 atoms per unit cell), using PAW, within LDA. Fixed cell dimensions. Treated as a semi-conductor Test the spin-orbit coupling - with zero magnetization (nspden=1, nspinor=2) - with non-collinear magnetism (nspden=4, nspinor=2) Also tests spnorbscl and pawcpxocc variables reserved to exp. users.

Executable: abinit
Keywords(s): PAW, SOC, abinit
Topic(s): topic_spinpolarisation, topic_PAW
Author(s): M. Torrent

tests/v5/Input/t18.abi ¶

NiO with 4 atoms per cell Test computation of the local exact exchange (PBE0) in PAW.

Executable: abinit
Keywords(s): LEXX, PAW, abinit
Topic(s): topic_xc
Author(s): F. Jollet

tests/v5/Input/t19.abi ¶

FCC Gadolinium. PAW + U calculation Test the imposition of the density matrix (10 first steps) and related variables. Test of partial DOS is also done (through the diff of DOS_AT0001)

Executable: abinit
Keywords(s): DFTU, PAW, abinit
Topic(s): topic_DFT+U, topic_AtomCentered
Author(s): B. Amadon

tests/v5/Input/t20.abi ¶

NiO antiferromagnetic. Test of prtfatbnd==2 2 Ni and 2 O atoms in an fcc supercell. The cut-offs are unrealistic. The aim of this test is to verify: * Computation of band structure in PAW+U * Calculation of partial DOS (diffs of partial DOS is not done) * Calculation of Fatbands (diff of a fatband file is done)

Executable: abinit
Keywords(s): DFTU, PAW, abinit
Topic(s): topic_PAW, topic_DFT+U, topic_ElecBandStructure, topic_AtomCentered
Author(s): B. Amadon

tests/v5/Input/t21.abi ¶

PbFCl in the matlockite structure P4/nmm. 6 atoms per cell. Compute a set of matrix elements of the dynamical matrix, for q wavevector 0.5 0.5 0.5 . In this test case, the symmetry operations have an important non-symmorphic character. There was a bug in the treatment of this material, prior to v5.2.4 .

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v5/Input/t22.abi ¶

SiO2 alpha-quartz with 9 atoms per cell. Compute the atomic temperature factors.

Executable: anaddb
Keywords(s): anaddb
Author(s): P. Boulanger

tests/v5/Input/t23.abi ¶

AlAs in Zincblende structure. Test calculation of the Born effective charge and dielectric constant tensor at finite electric fields. The first dataset is for normal ground-state calculation at zero electric field. The second dataset is for ground-state calculation at finite electric field. The final datasetis the linear-response calculation at finite electric field.

Executable: abinit
Keywords(s): DFPT, FAILS_IFMPI, NC, abinit
Topic(s): topic_Berry
Author(s): X. Wang

tests/v5/Input/t24.abi ¶

GeTe in rhombohedral structure Test the computation of phonons, dielectric tensor and Born effective charges, with and without spin-orbit coupling.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v5/Input/t25.abi ¶

PbTe in rocksalt structure Test the computation of phonons, dielectric tensor and Born effective charges, with and without spin-obit coupling. BUG : even without spin-orbit coupling, with ngkpt 2 2 2 the Born effective charges are not symmetric, why ?? BUG : even with only Gamma point, the dynamical matrix is not symmetric : 3 2 1 1 -0.0488343140 0.0000000000

Executable: abinit
Keywords(s): DFPT, NC, SOC, abinit

tests/v5/Input/t26.abi ¶

Crystalline Silicon Test the computation of second order eigenvalues for two qpoints, (0 0 0) and (½ 0 0), contained in the EIGR2D files. Parameters are far from convergence, nband=5 and nkpt=16.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): P. Boulanger

tests/v5/Input/t27.abi ¶

Crystalline Silicon Test the merging, with mrgddb, of the two second order eigenvalues files, _EIGR2D files, produced in test 26.

Executable: mrgddb
Keywords(s): mrgddb
Author(s): P. Boulanger

tests/v5/Input/t28.abi ¶

Crystalline Silicon Test the computation of the thermal eigenvalue corrections using anaddb and the merged second order eigenvalue file, from test 27. NOTE : the DDB is actually taken from the Input directory, not from the test 26. - I find this a bit misleading, XG -.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_TDepES
Author(s): P. Boulanger

tests/v5/Input/t29.abi ¶

H2 molecule, using a local pseudopotential, and Wu-Cohen GGA. Similar to test v3#08 Compute the interatomic force constant for the displacement of the second atom along x. RF calculation of the 2DTE gives 189.49410411 Ha while finite differences gives : with delta(xred)=0.0002, 189.4945677 Ha with delta(xred)=0.0001, 189.49422003 Ha . Combining the results gives 189.4941041 Ha. Perfect !

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v5/Input/t30.abi ¶

Compute DDK response in PAW formalism for two different but equivalent input variables: rfddk 1, rfelfd 2

Executable: abinit
Keywords(s): DDK, DFPT, PAW, abinit
Topic(s): topic_DFPT
Author(s): J. Zwanziger

tests/v5/Input/t31.abi ¶

Stishovite, high-pressure polymorph of SiO2. LDA. Computation of the electric field gradient at each atomic site. This tests the implementation of the PAW-based efg algorithm as outlined in Profeta, Mauri, and Pickard, J. Am. Chem. Soc. 125, 541-548 (2003). Coded by J. Zwanziger and M. Torrent.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_EFG
Author(s): J. Zwanziger

tests/v5/Input/t32.abi ¶

Stishovite, high-pressure polymorph of SiO2. GGA (PBE). Computation of the electric field gradient at each atomic site. This tests the implementation of the PAW-based efg algorithm as outlined in Profeta, Mauri, and Pickard, J. Am. Chem. Soc. 125, 541-548 (2003).

Executable: abinit
Keywords(s): EFG, PAW, abinit
Topic(s): topic_EFG
Author(s): J. Zwanziger.

tests/v5/Input/t33.abi ¶

Crystalline Cu2O Computation of the total energy and EFG tensors in DFT+U formalism Note: Cu2O is a nonmagnetic insulator. However, DFT+U as implemented requires nspden=2 in all cases.

Executable: abinit
Keywords(s): DFTU, PAW, abinit
Topic(s): topic_DFT+U, topic_EFG
Author(s): J. Zwanziger

tests/v5/Input/t34.abi ¶

Stishovite, high-pressure polymorph of SiO2. LDA. Computation of the Fermi contact term at each atomic site. Coded and contributed by J. Zwanziger.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_EFG
Author(s): J. Zwanziger

tests/v5/Input/t35.abi ¶

Stishovite, high-pressure polymorph of SiO2. LDA. Computation of the electric field gradient at each site using both PAW and a simple point charge model. Coded and contributed by J. Zwanziger.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_EFG
Author(s): J. Zwanziger

tests/v5/Input/t36.abi ¶

BCC iron, ferromagnetic, computation of Fermi contact term with two spin densities. Coded and contributed by J. Zwanziger.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_EFG
Author(s): J. Zwanziger

tests/v5/Input/t37.abi ¶

Simple test for DFT+U features. 2 Ni and 2 O atoms in an fcc supercell. The cut-offs are unrealistic. The aim of this test is to verify: * Antiferromagnetism and PAW+U * Use of an initial and constant density matrix during the first SCF iterations

Executable: abinit
Keywords(s): DFTU, PAW, abinit
Topic(s): topic_DFT+U
Author(s): M. Torrent

tests/v5/Input/t41.abi ¶

Al2 molecule in a big box. Treat 8 bands, occupied using occopt=4. Compare tolrff and toldff stopping criteria

Executable: abinit
Keywords(s): abinit
Author(s): M. Verstraete

tests/v5/Input/t42.abi ¶

NH3 and NH2-CH3 molecules , supercell geometry Show the computations needed to obtain the differential pseudopotentials PseudosTM_pwteter/7n.pspnc (just usual atomic configuration) and 7n.1s_psp.mod (with a hole in state 1s). The differential core-level shift is obtained by comparing difference in the total energies of the NH3 molecule with both pseudopotentials with the one of the NH2CH3 molecule : 0.41522 Ha for the NH3 molecule 0.41768 Ha for the NH2-CH3 molecule, making for a shift of 2.46 mHa=0.0669 eV due to the replacement of one H atom of the NH3 molecule by a CH3 group. Note that these are completely non converged values. Parameters like ecut and acell should be the subject of a convergence study. For applications of this technique, see Rignanese GM et al, Phys. Rev. Lett. 79, 5174 (1997), or Travaly Y et al, Phys. Rev. B 61, 7716 (2000).

Executable: abinit
Keywords(s): abinit
Author(s): G.-M. Rignanese.

tests/v5/Input/t43.abi ¶

H atom, non-spin-polarized. Test a very large grid in x direction.

Executable: abinit
Keywords(s): abinit

tests/v5/Input/t44.abi ¶

Bismuth atom, isolated, in a supercell. Try alchemical pseudopotentials with spin-orbit. Spinor calculation (nspinor=2, nspden=1, nsppol=1) Metallic occupations. Also compare the halved spin-orbit interaction alchemical mixing with a pseudopotential directly prepared with halved spin-orbit interaction. The agreement is perfect.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_AtomTypes

tests/v5/Input/t45.abi ¶

diamond Si. Compare 2 pseudopotentials made with the APE code, in fhi and UPF formats.

Executable: abinit
Keywords(s): abinit
Author(s): M. Verstraete

tests/v5/Input/t46.abi ¶

preliminary spin current output test: output x y z- spin current density in x,y,z directions

Executable: abinit
Keywords(s): abinit
Author(s): M. Verstraete

tests/v5/Input/t48.abi ¶

H2 molecule, using a local pseudopotential, and the Wu-Cohen GGA. Similar to Test v3#48 Compute the total energy and force as a displacement of the second atom along x. Direct calculation of the gradient with respect to reduced coordinates gives -3.469435369425Ha while finite differences gives : with delta(xred)=0.0002, -3.4694479488 Ha with delta(xred)=0.0001, -3.4694385143 Ha . Combining the results gives -3.4694353695 Ha. Excellent.

Executable: abinit
Keywords(s): abinit

tests/v5/Input/t49.abi ¶

Si2 diatomic molecule. Spin-polarized (ferromagnetic). Test the Wu-Cohen GGA functional. Similar to Test v3#49 Direct calculation of the gradient with respect to reduced coordinates gives 0.344935232634 Ha while finite differences gives : with delta(xred)=0.002, 0.34493521 Ha

Cannot be executed in parallel — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v5/Input/t50.abi ¶

Lithium atom, isolated, in a supercell. Test all current ELF output in different cases - no spin - spin-polarized collinear (nspinor=1, nspden=2, nsppol=2, no spin-orbit) Both with fixed occupation numbers.

Executable: abinit
Keywords(s): abinit

tests/v5/Input/t51.abi ¶

Bismuth atom, isolated, in a supercell. Compares different spin treatments : - spin-polarized collinear (nspinor=1, nspden=2, nsppol=2, no spin-orbit) - spinor (nspinor=2, nspden=4, nsppol=1, no spin-orbit) Both with fixed occupation numbers and metallic occupations. This test has been contributed by L.E. Diaz. Additional test added for kinetic energy density by A. Lherbier

Executable: abinit
Keywords(s): abinit
Topic(s): topic_spinpolarisation
Author(s): A. Lherbier, L.E. Diaz

tests/v5/Input/t52.abi ¶

Bismuth atom, isolated, in a supercell. Analyse the collinear spin-density obtained in test 51 , using cut3d

Executable: cut3d
Keywords(s): cut3d

tests/v5/Input/t53.abi ¶

Bismuth atom, isolated, in a supercell. Analyse the non-collinear spin-density obtained in test 51 , using cut3d

Executable: cut3d
Keywords(s): cut3d

tests/v5/Input/t54.abi ¶

Crystalline Silicon to test the CP2K pseudopotential implementation with the new pseudo type: pspcod 10 (same formalism as HGH pseudopotentials, pspcod 3). Same input file as t35.in of tests/tutorial, the only difference is that in the test the used pseudo is taken from the CP2K library. (http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/abinit/) The bandstructure is in agreement with that calculated in the tutorial example with the pspcod=1 pseudopotential.

Executable: abinit
Keywords(s): abinit
Author(s): S. Caravati

tests/v5/Input/t55.abi ¶

Crystalline rhombohedral Antimonium. CP2K PBE pseudopotential. Optimization of the atomic positions with ionmov 2. In the input file several datasets are defined but actually only one of them is chosen for the calculation. The provided xred (one for each dataset) are already the equilibrium position, so the calculation should use only one optimization step per dataset.

Executable: abinit
Keywords(s): abinit
Author(s): S. Caravati

tests/v5/Input/t56.abi ¶

Bulk jellium (the slab fills up the entire cell): computation of the total energy. Tested 3 Wigner-Seitz radii: 1.5, 2 (~aluminum), 4. For each Wigner-Seitz radius the energy per particle agrees with that analytically calculated using the Teter-Pade functional form. The number of k points has been much reduced, for the purpose of the automatic testing.

Executable: abinit
Keywords(s): abinit
Author(s): S. Caravati

tests/v5/Input/t57.abi ¶

Jellium slab (50 jellium/ 50 vacuum) with Wigner-Seitz radius=4. Computation of the total energy The number of k points has been much reduced

Executable: abinit
Keywords(s): abinit
Author(s): S. Caravati

tests/v5/Input/t58.abi ¶

Jellium thin slab with Wigner-Seitz radius=2.56 (~copper) + 1 Na adatom. Computation of the total energy and force on the Na atom. Its position with respect to the slab already is the equilibrium position so the calculation should use only one optimization step.

Executable: abinit
Keywords(s): abinit
Author(s): S. Caravati

tests/v5/Input/t59.abi ¶

Jellium thin slab with Wigner-Seitz radius=2.56 (~copper) + 1 Na adatom. Computation of the total energy at the Na equilibrium distance from the jellium edge and two other ones, slightly farther and slightly closer. The total energies should indicate as more stable the equilibrium distance. The number of k points has been much reduced

Executable: abinit
Keywords(s): abinit
Author(s): S. Caravati

tests/v5/Input/t60.abi ¶

Crystalline Silicon Computation of the non-self-consistent kinetic energy at fixed density.

Executable: abinit
Keywords(s): abinit

tests/v5/Input/t61.abi ¶

N2 molecule non-spin-polarized, but treated with nsppol=2, in a big box. Similar to test 55 of tests/v3. There should be only small numerical differences with respect to datasets 1 and 2 of this test, due to the fact that the tetragonal symmetry was here slightly broken for sake of portability of the automatic test. Note however that the singlet and triplet states cannot be disentagled, so one gets a big list of excitations, the merge of singlet and triplet excitations.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_TDDFT

tests/v5/Input/t62.abi ¶

BeH spin-polarized, in a supercell Test the spin-polarized TDDFT implementation. nband 20 , ecut 8 , acell 14 14 14 . For the first two excitations, one finds : 2.40967E+00 eV , doubly degenerate (Pi excitation) 3.94165E+00 eV (Sigma+ excitation) They come mainly from the 2^nd occupied Kohn-Sham state, spin up. The third excitation, at 5.11592E+00 eV (Sigma+ excitation) comes mainly from the 1^st occupied Kohn-Sham state, spin down. Then, come excitations that are in the continuum, or close to it (depending on the parameters of the calculation), so, harder to converge, In order to have a calculation converged at the level of 0.1 eV, one needs parameters like nband 40 , ecut 10 , acell 30. In that case, the three above-mentioned excitations become 2.388 eV (Pi), 4.432 eV (Sigma+), 5.357 eV (Sigma+). In this case, the latter is no more the third excitation, as other ones, coupled to the vacuum have a lower energy. These numbers can be compared to the values given by J. Guan, ME Casida, DR Salahub, J. of Mol. Structure - Theochem 527, 229, Sp. Iss. SI (2000) : 2.391 eV (1Pi), 4.593 eV (2Sigma+), 5.418 eV (5Sigma+), and to the experimental values (see the above paper) 2.56 eV/2.484 eV , 5.51 eV , 6.71 eV.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_TDDFT
Author(s): D. Sangalli

tests/v5/Input/t63.abi ¶

Bcc Hydrogen, r_s=2.6 a.u AF Check the GW+spin calculation with and without symmetries

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): M. Giantomassi

tests/v5/Input/t64.abi ¶

Crystalline alpha-quartz Calculation of the GW corrections with and without non-symmorphic operations

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): M. Giantomassi

tests/v5/Input/t65.abi ¶

Beta-SiC Calculation of the GW corrections with out-of-core solutions and extrapolar approximation.

Executable: abinit
Keywords(s): GW, abinit
Topic(s): topic_GW
Author(s): F. Bruneval

tests/v5/Input/t66.abi ¶

Silicon One-shot GW calculations within the PAW formalism

Executable: abinit
Keywords(s): GW, PAW, abinit
Topic(s): topic_GW
Author(s): M. Giantomassi

tests/v5/Input/t67.abi ¶

SiC in zinc-blende structure G0W0 calculation updating G and W by a scissor operator

Executable: abinit
Keywords(s): GW, abinit
Author(s): R. Shaltaf

tests/v5/Input/t68.abi ¶

Bcc Hydrogen, r_s=2.6 a.u AF To check a G0W0+spin calculation with AFM symmetries (same as test t63 but only spin up wavefunctions, non-symmorphic symmetries are obviously included)

Executable: abinit
Keywords(s): GW, abinit
Author(s): M. Giantomassi

tests/v5/Input/t69.abi ¶

Beta-SiC Calculation of the GW corrections with extrapolar approximation and in-core solution. Similar to t65, the main difference is that symmetries are used both in chi0 and sigma and also the extrapolar term is symmetrized. Using a larger G-sphere for wavefunctions wrt t65 in order to reduce the number of G1-G2 vectors falling outside the “ecutwfn” sphere (see completchi0_deltapart.F90).

Executable: abinit
Keywords(s): GW, NC, abinit
Topic(s): topic_GW
Author(s): M. Giantomassi

tests/v5/Input/t70.abi ¶

Silicon One-shot GW calculation starting either from the SCR file or from the SUSC file. In the later case both the in-core solution and the out-of-core solution for the storage of the inverse dielectric matrix are tested.

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): M. Giantomassi

tests/v5/Input/t71.abi ¶

Silicon One-shot GW with contour deformation. Hilbert transform is used to calculate the irreducible polarizability starting from the imaginary part. The delta distribution is approximated by means of a triangular function as in PRB 74, 035101 (2006).

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): M. Giantomassi

tests/v5/Input/t72.abi ¶

Extrapolar approximation for GW calculations on metals. Norm-conserving. PRB 78, 085125 (2008)

Executable: abinit
Keywords(s): GW, MINIMAL, NC, abinit
Author(s): T. Rangel

tests/v5/Input/t73.abi ¶

Simple test for rsprc preconditionner (not already effective) simple scf calculation following part of the code are tested: 04rsprc/prcrscgres.F90 01cg/*

Executable: abinit
Keywords(s): abinit
Author(s): PM. Anglade

tests/v5/Input/t74.abi ¶

Simple test for rsprc preconditionner (not already effective) simple scf calculation following part of the code are tested: 04rsprc/prcrscgres2.F90 01cg/*

Executable: abinit
Keywords(s): abinit
Author(s): PM. Anglade

tests/v5/Input/t75.abi ¶

Simple test for double grid (fine/coarse) system, the cutting radius and the initial fermi energy in recursion method Corresponding variables: recgratio, recrcut,recefermi respectively Corresponding code: 68_recursion Other test: paral/tT,v5/t76

Executable: abinit
Keywords(s): abinit
Topic(s): topic_Recursion
Author(s): M. Mancini

tests/v5/Input/t76.abi ¶

Test for an electron gas by recursion method (Vtrial is set to zero) Corresponding variable: rectesteg Corresponding code: 68_recursion Other test: paral/tT,v5/t76

Executable: abinit
Keywords(s): abinit
Topic(s): topic_Recursion
Author(s): M. Mancini

tests/v5/Input/t77.abi ¶

White tin, body-centered tetragonal. This test checks that in an optcell 2 run, the symmetry of the body-centered case is not broken. This test is run for two values of strprecon also, to test the strprecon variable. Coded and contributed by J. Zwanziger.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_GeoOpt, topic_UnitCell, topic_SmartSymm
Author(s): J. Zwanziger

tests/v5/Input/t78.abi ¶

FeCO3, rhombohedral. This test checks the capability of ABINIT to identify a numerically broken symmetry, using the tolsym input variables.

Executable: abinit
Keywords(s): abinit

tests/v5/Input/t79.abi ¶

Make a simple geometry relaxation and validate the XML output (testing prtxml).

Executable: abinit
Keywords(s): NC, XML, abinit
Topic(s): topic_GeoOpt

tests/v5/Input/t80.abi ¶

Test tphysel input, which convolutes a physical temperature (tphysel) dependence with an artificial cold-smearing (Marzari) to further improve k-point convergence. Physical T dependence should be preserved, while k-point convergence is sped up.

Executable: abinit
Keywords(s): NC, abinit
Author(s): M. Verstraete

tests/v5/Input/t81.abi ¶

Compute silicon GS and DDK files, in preparation for reading in next test using irdwfk and irdddk.

Executable: abinit
Keywords(s): DDK, DFPT, NC, abinit

tests/v5/Input/t82.abi ¶

Compute silicon electric field perturbation, using WFK and DDK files produced in previous test.

Executable: abinit
Keywords(s): DDK, DFPT, NC, abinit

tests/v5/Input/t83.abi ¶

Tests asr=3, 1D - rotational invariance for anaddb. This algorithm has never been finalized.

Executable: anaddb
Keywords(s): anaddb

tests/v5/Input/t84.abi ¶

Tests asr=4, 0D - rotational invariance for anaddb. NOTE : This algorithm has never been finalized.

Executable: anaddb
Keywords(s): anaddb

tests/v5/Input/t85.abi ¶

FCC Aluminium - get phonons and ddk in preparation for an electron-phonon coupling run. a few extra features are used compared to the tutorial.

Executable: abinit
Keywords(s): DDK, DFPT, NC, abinit

tests/v5/Input/t86.abi ¶

mrggkk: merge the 1WF files from t85

Executable: mrgddb
Keywords(s): mrgddb

tests/v5/Input/t87.abi ¶

mrggkk: merge the 1WF files from t85

Executable: mrggkk
Keywords(s): mrggkk

tests/v5/Input/t88.abi ¶

anaddb run for Al, from t85 t86 t87. Calculate e-p coupling

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_PhononWidth, topic_ElPhonTransport

tests/v5/Input/t89.abi ¶

anaddb electron-phonon run with transport

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_PhononWidth, topic_ElPhonTransport

tests/v5/Input/t90.abi ¶

anaddb electron-phonon run: no symmetrization of e-p matrix elements

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_PhononWidth, topic_ElPhonTransport

tests/v5/Input/t91.abi ¶

anaddb electron-phonon run: output auxiliary files and change default smearings

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_PhononWidth, topic_ElPhonTransport

tests/v5/Input/t92.abi ¶

anaddb electron-phonon run: integrate over window of bands instead of energies

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_PhononWidth, topic_ElPhonTransport

tests/v5/Input/t93.abi ¶

anaddb electron-phonon run: change Fermi energy reference to probe e-p coupling of unocc states

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_PhononWidth, topic_ElPhonTransport

tests/v5/Input/t94.abi ¶

anaddb electron-phonon run: instead of using uniform grid of q-points, treat only a given list

Executable: anaddb
Keywords(s): EPH_OLD, anaddb
Topic(s): topic_PhononWidth, topic_ElPhonTransport
Author(s): M. Verstraete

tests/v5/Input/t95.abi ¶

Test rifcsph cutoff radius for IFC Fourier transform. Use output from t85-87

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_PhononBands, topic_PhononWidth, topic_ElPhonTransport

tests/v5/Input/t96.abi ¶

FCC Ni - get phonons and ddk in preparation for an electron-phonon coupling run. a few extra features are used compared to the tutorial.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Topic(s): topic_ElPhonInt

tests/v5/Input/t97.abi ¶

mrgddb: merge the ddb files from t96

Executable: mrgddb
Keywords(s): mrgddb
Topic(s): topic_ElPhonInt

tests/v5/Input/t98.abi ¶

mrggkk: merge the 1WF files from t96

Executable: mrggkk
Keywords(s): mrggkk
Topic(s): topic_ElPhonInt

tests/v5/Input/t99.abi ¶

anaddb run for Ni, from t96 t97 t98. Calculate e-p coupling

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_PhononWidth, topic_ElPhonTransport

v6¶

tests/v6/Input/t01.abi ¶

Chain of Silicon diatomic molecules (4 Si2 molecules in the cell) Freeze oscillatory perturbations with different wavelengths and intensities, thanks to the qprtrb and vprtrb input variables. This should be linked with the computation of the dielectric constant, test v2#05, that uses directly the RF capabilities of ABINIT, for one diatomic molecule. For dataset 1, one reproduces the results obtained in Tv2#05, multiplied by 4. The total energy is consistent up to more than 10 digits : -6.6499924738006 Ha for Tv2#05, -26.599969895203 Ha for the present calculation. For dataset 2, the perturbation qprtrb 0 0 1 is frozen in, with vprtrb 100. The total energy is -26.600317638775 Ha. The difference wrt the unperturbed situation is 0.000348743572 Ha. For dataset 3, a much smaller perturbation (10 times smaller) is taken, giving total energy -26.599973367786 Ha. The difference wrt the unperturbed situation is 0.3472583 microHa. For dataset 4, an even smaller perturbation (100 times smaller) is taken, giving total energy -26.599969929928 Ha. The difference wrt the unperturbed situation is 0.000034725 microHa. With datasets 3 and 4, we are in the linear regime. The previous amplitude is better for such studies. Dataset 5 is the same as 3, with reversed amplitude. Results are similar to dataset 3. I had no sufficient time to analyze these data correctly and make the connection with the results of Tv2#05, unfortunately. The following (also test 02 below) gives some more data, and raise questions. There might be some problem with the use of qprtrb and vprtrb. For dataset 2, the group of the four lowest eigenenergies (each corresponding to a different molecule) is : -0.47198 -0.46381 -0.46091 -0.45266 , whose spread is 0.01932 Ha. One might think that the maximum and minimum of the potential are separated roughly by 0.02 Ha. The value vprtrb 100 corresponds to a cosine wave whose amplitude is 100, divided by the volume of the cell, that is 5000 Bohr^3 : 0.02 Ha. The maximum and minimum of the potential should thus be separated by 0.04 Ha. There seems to be a factor of 2 off.

Executable: abinit
Keywords(s): abinit

tests/v6/Input/t02.abi ¶

Chain of Silicon diatomic molecules (4 Si2 molecules in the cell) Freeze oscillatory perturbations with different wavelengths and intensities, thanks to the qprtrb and vprtrb input variables. Compute the dielectric constant. Similar to test v6#01, but uses a more symmetric geometry, to examine invariance of the response with respect to shifts of potential, and also a shorter wavelength. I do not understand why vprtrb 0 10.0 leads to no response. Such a sine wave should cause similar response as for the cosine wave. No time presently to investigate this problem (XG090909)

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/v6/Input/t03.abi ¶

Chain of Silicon diatomic molecules (1 Si2 molecule in the cell) Uses different values of fftcache. Test similar to B3 of the cpu series (case with ecut=112 and ngfft=3*96). The default fftcache=16 seems OK : With fftcache=1, the tcpu/ncalls/ndata is 0.028 on testf (the reference machine, 20090912) With fftcache=16 (the default), the tcpu/ncalls/ndata is 0.021 With fftcache=128, the tcpu/ncalls/ndata is 0.021

Executable: abinit
Keywords(s): abinit

tests/v6/Input/t04.abi ¶

Hydrogen dimer in a big cell. Produce different files (_DEN, _POT, _VHXC, _VHA), for subsequent analysis by CUT3D (see next run). Note the following values, that will allow to check the correctness of the subsequent analysis : Kinetic energy = 1.02998395409183E+00 Hartree energy = 8.05073794254872E-01 Loc. psp. energy= -2.53949740885919E+00 Band energy (Ha)= -7.2732761066E-01 Also, the mean of the Vxc potential is announced to be Average Vxc (hartree)= -0.05293

Executable: abinit
Keywords(s): MINIMAL, abinit

tests/v6/Input/t05.abi ¶

Hydrogen dimer in a big cell. Read the previously generated files, and analyze them separately, as well as jointly. Remarkable values of the separate analysis : - the integral of the charge density over the volume of the unit cell is 2.0 - the mean of the Hartree potential vanishes (G=0) component - the mean of the Kohn-Sham and XC potentials are the same (as their difference would come from non-zero G=0 contributions from the local potential and Hartree potential), that is Sum of values, mean, mean times cell volume= -6.859211E+03 -5.292601E-02 -7.938901E+01 - the mean of the XC potential -5.292601E-02 is in perfect agreement with the one from the previous run. Remarkable values of the joint analysis : - the integral of the product of charge density and Hartree potential over the volume of the unit cell is 1.610148E+00, correctly twice the Hartree energy. - the integral of the product of charge density and Kohn-Sham potential over the volume of the unit cell is -1.757312E+00, correctly, the difference between the band energy and kinetic energy.

Executable: cut3d
Keywords(s): MINIMAL, cut3d

tests/v6/Input/t06.abi ¶

NaCl molecule in a big box. Test of the computation of the polarisation with the routine berryphase_new, for different k-point grids : only 1 k-point, a line of k-points, and a full mesh of k-points. Results with acell 20 10 10 are : -9.727 C/m^2, -9.975 C/m^2, -9.503 C/m^2 multiplied by the volume (in a.u.), gives -19454, -19950, -19006 Test provided by S. Leroux Going to bigger cells make these results converge to the same value : Results with acell 30 20 20 are : -1.771 C/m^2, -1.746 C/m^2, -1.747 C/m^2 multiplied by the volume (in a.u.), gives -21252, -20952, -20964 Results with acell 40 20 20 are : -1.3167C/m^2, -1.3057C/m^2, -1.3062C/m^2 multiplied by the volume (in a.u.), gives -21067, -20891, -20899 Results with acell 50 20 20 are : -1.0502C/m^2, -1.0444C/m^2, -1.0450C/m^2 multiplied by the volume (in a.u.), gives -21004, -20888, -20900

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v6/Input/t07.abi ¶

NiO with 4 atoms. Check of the modified self-consistent loop over electronic density for DMFT. This calculation use LDA occupations for the test and is not running the DMFT part (dmftcheck2=-1).

Executable: abinit
Keywords(s): DMFT, PAW, abinit

tests/v6/Input/t08.abi ¶

Print out CIF file for titanium bulk crystal prtcif variable. Hexagonal close packed Ti unit cell

Executable: abinit
Keywords(s): CIF, abinit
Author(s): M. Verstraete

tests/v6/Input/t09.abi ¶

Print out CIF file for simple cubic Ti crystal, for reference purposes (conventional = primitive unit cell for symmetry ops)

Executable: abinit
Keywords(s): CIF, abinit
Author(s): M. Verstraete

tests/v6/Input/t10.abi ¶

Read in Silane positions and znucl from an .xyz format file t10.in.xyz Demonstrates the use of the xyzfile input variable

Executable: abinit
Keywords(s): abinit
Author(s): M. Verstraete

tests/v6/Input/t11.abi ¶

Print out geometry and eigenvalue files for analysis by the BoltzTraP code, for transport coefficients, Seebeck, etc… Tests the prtbltztrp input variable

Executable: abinit
Keywords(s): abinit
Author(s): M. Verstraete

tests/v6/Input/t12.abi ¶

Isolated Hydrogen atom. Treated with GGA C09x exchange functional (ixc=24). The total energy is -0.429523 Ha. Also additional tests concerning the kinetic energy density calculation, the gradient of electronic density calculation and the Laplacian of electronic density calculation are performed. Test taken from v1/t21.in.

Executable: abinit
Keywords(s): abinit

tests/v6/Input/t13.abi ¶

Isolated Helium atom. Treated with GGA C09x exchange functional (ixc=24). The total energy is -2.7881 Ha. Test taken from v1/t10.in.

Executable: abinit
Keywords(s): abinit

tests/v6/Input/t14.abi ¶

MgB2, space group P6/m m m (#191); Bravais hP (primitive hexag.) GS calculation followed by a band structure calculation in which the k-path is automatically defined via the ndivsm input variable. The third dataset tests the calculation and the output of the Fermi surface (prtfsurf=1) in the Xcrysden format.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_ElecBandStructure
Author(s): M. Giantomassi

tests/v6/Input/t15.abi ¶

Test the symmetry finder for all the Bravais lattices, with different input formats (rprim or angdeg), and for non-conventional choices of axes as well. Uses only one atom, placed at (0.6 0 0) Similar to test v2#52, except for the choice of the location

Executable: abinit
Keywords(s): abinit

tests/v6/Input/t16.abi ¶

Set of Hydrogen atoms in a body-centered, or face-centered tetragonal, of body-centered orthorhombic lattice. This is to test the scalecart input variable.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_UnitCell

tests/v6/Input/t17.abi ¶

Bi atom in a big supercell. Test the application of a Zeeman field.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_MagField

tests/v6/Input/t18.abi ¶

HI 8 molecule per cell, the cell is triclinic (has to change tolsym as default is too permissive) Prepare the density for the next Bader analysis.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_Bader

tests/v6/Input/t19.abi ¶

HI 8 molecule per cell, the cell is triclinic. Bader analysis for the first atom. Previously, there was a bug, not active when the cell has symmetric axes.

Executable: aim
Keywords(s): aim
Topic(s): topic_Bader

tests/v6/Input/t20.abi ¶

Test of berrystep Al-As cristal, zinc-blende structure Compute the polarization along strings of k-points parallel to the primitive vectors of the reciprocal lattice, and using multiple step berry phase calculation. (Tests 21-30 are related to geometry optimization, molecular dynamics, etc)

Cannot be executed in parallel: chkint_prt: ERROR - Context : the value of the variable nproc is 2. The value of the input variable berrystep is 5, while it must be equal to 1

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v6/Input/t21.abi ¶

Bismuth, rhombohedral, two atoms per unit cell Scalar relativistic. Relax four different images, using the steepest descent algorithm.

Executable: abinit
Keywords(s): abinit

tests/v6/Input/t22.abi ¶

Hydrogen diatomic molecule in a cell, close to BCC. One hydrogen atom is at the origin. The other lies initially along the 1 1 1 direction, at a distance close to the one of the free dimer distance. The final position is the mirror with respect to the plane perpendicular to x, passing at ½ 0 0 . The cell parameter is less than twice the H2 interatomic distance, so that the transition path come close to the x axis, although it never reaches it (the closest being in the mirror plane). Test the images : 6 images, exploring the transition path by a simple algorithm. MG: Does it work in parallel. I tried 2 CPUs and the run get stuck!

Executable: abinit
Keywords(s): abinit

tests/v6/Input/t23.abi ¶

Delocalized internals test. Si diamond bulk with displaced atom Unconverged in all variables

Executable: abinit
Keywords(s): abinit
Author(s): MJ. Verstraete

tests/v6/Input/t24.abi ¶

Hydrogen diatomic molecule in a cell, close to BCC Test the string method : 6 images, exploring the transition path. Similar to test 22 (but with string).

Executable: abinit
Keywords(s): STRING, abinit
Topic(s): topic_TransPath

tests/v6/Input/t25.abi ¶

Hydrogen diatomic molecule in a cell, close to BCC Test the string method : 6 images, exploring the transition path but keeping X coordinated fixed. Similar to test 24

Executable: abinit
Keywords(s): STRING, abinit
Topic(s): topic_TransPath

tests/v6/Input/t26.abi ¶

Hydrogen diatomic molecule in a cell, close to BCC Test the NEB method : 6 images, exploring the transition path. Similar to test 22 (but with NEB). First dataset with neb_algo=0 (original NEB method), and second dataset with neb_algo=1 (improved tangent).

Executable: abinit
Keywords(s): NEB, abinit
Topic(s): topic_TransPath

tests/v6/Input/t27.abi ¶

Genetic algorithm structure random search. Hydrogen has been used as an example. No physical meaning. Number of images is only 10 but experience shows that at least 20 are fine.

Executable: abinit
Keywords(s): STRING, abinit
Topic(s): topic_GeoOpt

tests/v6/Input/t28.abi ¶

Ga Al(1-x) Asx Test of alchemical calculations with images. Mostly checking the treatment of input variables and their echo. (Tests 30-36 are more slots for testing the ground state)

Executable: abinit
Keywords(s): STRING, abinit
Topic(s): topic_AtomTypes

tests/v6/Input/t29.abi ¶

Hydrogen diatomic molecule in a cell, close to BCC Test the CI-NEB method : 7 images, exploring the transition path. Use the climbing image method to refine the position of the saddle point. Except the number of images, similar to test 22 (but with NEB).

Executable: abinit
Keywords(s): NEB, abinit
Topic(s): topic_TransPath

tests/v6/Input/t30.abi ¶

Hydrure of Lithium-Boron, in a face-centered monoclinic cell. Test the recognition of the space group (C2/c (# 15)). Was lacking a case before Dec 2011.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_UnitCell, topic_SmartSymm
Author(s): D. Klug

tests/v6/Input/t31.abi ¶

Tests series for the mGGA implementation (from 31 to 33) Silicon bulk. Two datasets are run. One (classic) LDA calculation with ixc 7. One with a fake native mGGA (fake1, i.e. ixc 31) and using effmass_free=1.01. Both calculation should give the same total energy (change in kinetic energy due to effmass_free is compensated by the fake mGGA using kinetic energy density: taur). (Two other datasets are also run for spin polarized case)

Executable: abinit
Keywords(s): abinit

tests/v6/Input/t32.abi ¶

Test the mGGA implementation. Silicon bulk. Two datasets are run. One with a fake native mGGA (fake2, i.e. ixc 32) involving laplacian of the density. One with a fake native mGGA (fake3, i.e. ixc 33) involving gradient of the density. Both calculation should give the same total and exchange-correlation energies. (Two other datasets are also run for spin polarized case)

Executable: abinit
Keywords(s): abinit

tests/v6/Input/t33.abi ¶

Test the mGGA implementation. Isolated Hydrogen atom. Two datasets are run. One with a fake native mGGA (fake3, i.e. ixc 33) involving gradient of the density. One with a fake native mGGA (fake4, i.e. ixc 34) involving kinetic energy density (and its gradient). Both calculation should give the same total and exchange-correlation energies. (Two other datasets are also run for spin polarized case)

Executable: abinit
Keywords(s): abinit

tests/v6/Input/t34.abi ¶

Crystalline silicon. Diamond structure. Quick test of the use of datasets with a numbering beyond 1000 (the last one is 1022). (Tests 35-40 are for response-function)

Executable: abinit
Keywords(s): abinit

tests/v6/Input/t35.abi ¶

Generate first-order responses for FCC Aluminum. Very low cut-off, to keep CPU the lowest possible Aim at a regular sampling of phonon wavevectors, needed to interpolate the dynamical matrix over the whole Brillouin Zone. Use the definition through qptrlatt. Otherwise, similar to Tv2#26 and Tv6#78.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v6/Input/t36.abi ¶

ZrO2 FCC (fluorite structure). Compute the phonon frequencies at the X point. This worked correctly before 5.2.4, but then, an erroneous bug fix (correcting v5#21) was introduced. Final (correct) fixing in v6.0.4. (Contributed by I. Lukacevic, trying to reproduce results by Detraux et al 1997)

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): I. Lukacevic

tests/v6/Input/t37.abi ¶

Diamond. Test temperature-dependent of the electronic structure, with reduction of the number of q points to be computed, thanks to thmflag=7 . Warning : only valid for Gamma, AND the temperature-dependent shifts must be averaged over degenerate states.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Topic(s): topic_TDepES

tests/v6/Input/t38.abi ¶

Merge the DDB from test 37

Executable: mrgddb
Keywords(s): mrgddb

tests/v6/Input/t39.abi ¶

Merge the EIGR2D files from test 37

Executable: mrgddb
Keywords(s): mrgddb

tests/v6/Input/t40.abi ¶

Use anaddb to compute the T-dependent correction.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_TDepES

tests/v6/Input/t42.abi ¶

PAW Berrys Phase calculation of Born effective charge in AlAs by finite differences (contributed by J. Zwanziger, adapted from efield tutorial).

MG: Very problematic in parallel (run get stuck!)

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Author(s): J. Zwanziger

tests/v6/Input/t43.abi ¶

PAW Berrys Phase calculation of Born effective charge in AlAs by finite electric fields (contributed by J. Zwanziger, adapted from efield tutorial.) Cannot be executed with more than 1 MPI node.

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Topic(s): topic_Berry
Author(s): J. Zwanziger

tests/v6/Input/t44.abi ¶

Electric field gradient of indium metal, body-centered tetragonal, included to check EFG symmetry in this case.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_EFG
Author(s): J. Zwanziger

tests/v6/Input/t45.abi ¶

DMFT tests on ferromagnetic NiO (2 atoms), check DMFT for several values of dmft_solv : computes occupations and energy.

Executable: abinit
Keywords(s): DMFT, PAW, abinit
Author(s): B. Amadon

tests/v6/Input/t46.abi ¶

DMFT tests on Antiferromagnetic NiO (4 atoms), check DMFT loop with Hubbard I, DMFT self-consistency and density self-consistency : computes occupations and energy.

Executable: abinit
Keywords(s): DMFT, PAW, abinit
Author(s): B. Amadon

tests/v6/Input/t47.abi ¶

DMFT on Gd (f-orbitals) without spin-orbit coupling : compute occupations and energy.

Executable: abinit
Keywords(s): DMFT, PAW, abinit
Topic(s): topic_DMFT
Author(s): B. Amadon

tests/v6/Input/t49.abi ¶

Electric field gradients in ICl molecule, with and without spin orbit coupling.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_EFG
Author(s): J. Zwanziger

tests/v6/Input/t50.abi ¶

He BCC primitive cell. Fake smooth pseudopotential. For testing the electron-phonon modification of the electronic structure. To be compared with the results of tests 51 to 59. Use a 2x2x2 grid of k (shifted) and q (non-shifted) points. No imaginary frequences for the phonons with this choice. Computation of the electronic eigenvalues as well as phonon eigenfrequencies, and corresponding ingredients for the computation of the electron-phonon effect, in the next tests 51-53.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Topic(s): topic_TDepES

tests/v6/Input/t51.abi ¶

He BCC primitive cell. Fake smooth pseudopotential. Follow-up of test 50. Merge the DDB files.

Executable: mrgddb
Keywords(s): mrgddb

tests/v6/Input/t52.abi ¶

He BCC primitive cell. Fake smooth pseudopotential. Follow-up of test 50. Merge the EIGR2D files.

Executable: mrgddb
Keywords(s): mrgddb

tests/v6/Input/t53.abi ¶

He BCC primitive cell. Fake smooth pseudopotential. Follow-up of test 50. Analyse (anaddb) the DDB and EIGR2D files. Compute the electron-phonon modifications of the electronic structure. Result to be compared with test 57 and 59. For the lowest eigenenergy, with -0.19671 Ha, ZP correction is -1.775400E-03 (kpt 2, band 1) For the HOMO, with 0.09747 Ha, ZP correction is 1.970638E-03 (kpt 1, band 1) For the LUMO, with 0.46242 Ha, ZP correction is -3.291344E-03 (kpt 1, bands 2 to 4) Note that the k point grid is shifted, but not the q point grid.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_TDepES

tests/v6/Input/t54.abi ¶

He BCC conventional cell. Fake smooth pseudopotential. For testing the electron-phonon modification of the electronic structure. To be compared with the results of tests 50 to 59. Use a FCC grid of k (shifted) and q (non-shifted) points. No imaginary frequences for the phonons with this choice. Computation of the electronic eigenvalues as well as phonon eigenfrequencies, and corresponding ingredients for the computation of the electron-phonon effect, in the next tests 55-57.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v6/Input/t55.abi ¶

He BCC conventional cell. Fake smooth pseudopotential. Follow-up of test 54. Merge the DDB files.

Executable: mrgddb
Keywords(s): mrgddb

tests/v6/Input/t56.abi ¶

He BCC conventional cell. Fake smooth pseudopotential. Follow-up of test 54. Merge the EIGR2D files.

Executable: mrgddb
Keywords(s): mrgddb

tests/v6/Input/t57.abi ¶

He BCC primitive cell. Fake smooth pseudopotential. Follow-up of test 54. Analyse (anaddb) the DDB and EIGR2D files. Compute the electron-phonon modifications of the electronic structure. Result to be compared with test 53 and 59. Agreement at the level of the sixth digit. For the lowest eigenenergy, with -0.19671 Ha, ZP correction is -1.775406E-03 (kpt 1, bands 1 and 2) For the HOMO, with 0.09747 Ha, ZP correction is 1.970635E-03 (kpt 4, bands 1 and 2) For the LUMO, with 0.46242 Ha, ZP correction is -3.291346E-03 (kpt 1, bands 3 to 8)

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_TDepES

tests/v6/Input/t58.abi ¶

He BCC 8-atom supercell. Fake smooth pseudopotential. For testing the electron-phonon modification of the electronic structure. To be compared with the results of tests 50 to 59. Use ½ ½ ½ for electronice wavevector and Gamma point for phonon wavevector Computation of the electronic eigenvalues as well as phonon eigenfrequencies, and corresponding ingredients for the computation of the electron-phonon effect, in the next test 59 (no need of mrgddb with only one q point.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v6/Input/t59.abi ¶

He BCC 8-atom supercell. Fake smooth pseudopotential. Follow-up of test 58. Analyse (anaddb) the DDB and EIGR2D files. Compute the electron-phonon modifications of the electronic structure. Result to be compared with test 53 and 57. Agreement at the level of the sixth digit. For the lowest eigenenergy, with -0.19671 Ha, ZP correction is -1.775401E-03 (bands 1 to 6) For the HOMO, with 0.09747 Ha, ZP correction is 1.970636E-03 (bands 7 and 8) For the LUMO, with 0.46242 Ha, ZP correction is -3.291344E-03 (bands 9 to 14)

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_TDepES

tests/v6/Input/t60.abi ¶

Crystalline Silicon Test the smearing parameter ESMEAR of the imaginary second order eigenvalues for Q-point (0 0 0), contained in the EIGI2D files. Parameters are far from convergence, nband=5 and nkpt=16.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): P. Boulanger

tests/v6/Input/t61.abi ¶

H2 Molecule in a small box Second-order eigenvalue calculation using a small number of bands, testing bdeigrf.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): P. Boulanger

tests/v6/Input/t62.abi ¶

Computation of phonons and response to electric field within PAW (both q=0 and q/=0) Test on AlAs structure inspired by tutorespfn/trf2 tutorial. Ground state is computed. DDK is computed. Dielectric tensor is computed. Phonon modes at q=0 are computed. Phonons modes at q=(¼,0,0) and q=(-¼,½/¼) are computed. Note: Charge neutrality is not achieved with the present dataset, but can be easily reached by increasing some parameters; for instance: (ngkpt 8 8 8, ecut 15., pawecutdg 30.) gives Z(Al)=2.1184310, Z(As)=-2.1184804

Executable: abinit
Keywords(s): DDK, DFPT, PAW, abinit
Topic(s): topic_DFPT
Author(s): M. Torrent

tests/v6/Input/t63.abi ¶

Si diatomic molecule Test of linear and non-linear response in the non-spin-polarized case. Only four bands are allowed, both spin-up and spin-down, so that the molecule is non spin polarized. However nsppol=2 for testing purposes. Over 1200 WARNINGS. This test must give the same results of the test 64 non-linear response with nsppol=1 does not support MPI with nprocs > 1

Executable: abinit
Keywords(s): DFPT, NC, NONLINEAR, abinit
Topic(s): topic_nonlinear, topic_DFPT
Author(s): F. Da Pieve

tests/v6/Input/t64.abi ¶

Si diatomic molecule Test of linear and non-linear response in the non-spin-polarized case. Only four bands are allowed, both spin-up and spin-down, so that the molecule is non spin polarized Over 1200 WARNINGS. This test must give the same results of the test 63

Executable: abinit
Keywords(s): DFPT, NC, NONLINEAR, abinit
Topic(s): topic_nonlinear
Author(s): F. Da Pieve

tests/v6/Input/t65.abi ¶

NaCl Molecule in a big box 3DTE calculation with only one k-point

Executable: abinit
Keywords(s): DFPT, NC, abinit
Topic(s): topic_nonlinear
Author(s): S. Le Roux

tests/v6/Input/t66.abi ¶

He dimer, with bare pseudopotential ixc=0 Compute Raman intensity, showing essentially perfect agreement between DFPT and finite-differences, when the number of k points is extended to infinity. The present test use ngkpt 10 1 1, giving DFPT: 0.039868 Finite-differences: 1.6318415296 - 1.6216781815 = 0.0101633077 to be divided by 0.02 (the difference in xcart) and 4pi => 0.040439 Going to ngkpt 80 1 1, gives: DFPT: 0.040052 Finite-differences: 0.040054 The DFPT with ngkpt 320 1 1 gives 0.040055.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Topic(s): topic_nonlinear

tests/v6/Input/t67.abi ¶

Charged (He dimer)+, with bare pseudopotential. ixc=7 Compute Raman intensity, showing essentially perfect agreement between DFPT and finite-differences, when the number of k points is extended to infinity. The present test use ngkpt 10 1 1 , like the previous one. Going to ngkpt 80 1 1 gives Finite-differences: 0.022275 The DFPT with ngkpt 320 1 1 gives 0.022279 . (To obtain the finite-difference results, one has to reactivate the dtset 15 case) Cannot be executed on more that 1 MPI proc due to different values of nband_k

Executable: abinit
Keywords(s): DFPT, NC, abinit
Topic(s): topic_nonlinear

tests/v6/Input/t68.abi ¶

H2 molecule in a reasonably large box Compute the Fan and Diagonal Debye-Waller corrections to the eigenenergies.

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v6/Input/t69.abi ¶

H2 molecule in a reasonably large box Analysis of the test 68 results, using anaddb.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_TDepES

tests/v6/Input/t70.abi ¶

VN in FCC. Phonon analysis using ANADDB.

Executable: anaddb
Keywords(s): anaddb

tests/v6/Input/t71.abi ¶

VN in FCC. Phonon analysis using ANADDB. Differs from test 70 by the modification of acell and rprim inside the DDB.

Executable: anaddb
Keywords(s): anaddb

tests/v6/Input/t72.abi ¶

Ground state and phonons of hcp TiNb alloy

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): M. Verstraete

tests/v6/Input/t73.abi ¶

mrgddb of test 72

Executable: mrgddb
Keywords(s): mrgddb
Author(s): M. Verstraete

tests/v6/Input/t74.abi ¶

mrggkk of test 72

Executable: mrggkk
Keywords(s): mrggkk
Author(s): M. Verstraete

tests/v6/Input/t75.abi ¶

mrggkk of test 72 to make auxiliary file finegrid_GKK

Executable: mrggkk
Keywords(s): mrggkk
Author(s): M. Verstraete

tests/v6/Input/t76.abi ¶

anaddb run using standard integration method also tests the *atprj_bs variables, for atomic projections of the phonon band structure

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_PhononBands, topic_ElPhonTransport
Author(s): M. Verstraete

tests/v6/Input/t78.abi ¶

Generate first-order responses for FCC Aluminum. Very low cut-off, to keep CPU the lowest possible Aim at a regular sampling of phonon wavevectors, needed to interpolate the dynamical matrix over the whole Brillouin Zone. Use the definition through ngqpt and nshiftq. Otherwise, similar to Tv2#26

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v6/Input/t79.abi ¶

Combines the DDBs of test 78.

Executable: mrgddb
Keywords(s): mrgddb

tests/v6/Input/t80.abi ¶

Phonon band structure of Al, from DDB of test 78. The parameters were really too low in test 78, so that some phonon unstabilities are present close to Gamma. Similar to Tv2#28

Executable: anaddb
Keywords(s): anaddb

tests/v6/Input/t81.abi ¶

Use output from t78 to test qrefine: trivially start with 1x1x1 q-point grid and add the 2x2x2 q-points after the method of Gaal Nagy. Not working yet.

Executable: anaddb
Keywords(s): anaddb
Author(s): M. Verstraete

tests/v6/Input/t89.abi ¶

Computation of phonons frequencies for metallic occupations at q=0 0 0 within PAW O2 (nsppol=1); this test is directly inspired by test v3#75. In datasets 1-3, one computes the total energy and forces, without symmetries, as it should be for accurate finite-difference tests. From the reduced gradients with respect to displacements, one can deduce a 2DTE of 149.9614 Ha. In dataset 4, RF is computed with the Fermi energy correction, and the agreement with finite-differences of datasets 1 and 3 is good : one gets 149.9612 Ha. In dataset 5, RF is computed with frozen Fermi energy and the disagreement with finite-differences of datasets 1 and 3 is large: one gets 124.9787 Ha.

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Topic(s): topic_DFPT
Author(s): M. Torrent

tests/v6/Input/t90.abi ¶

Ground state and phonons of hcp Ti (similar to test 72, but grid 2 2 4)

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): M. Verstraete

tests/v6/Input/t91.abi ¶

mrgddb of test 90

Executable: mrgddb
Keywords(s): mrgddb
Author(s): M. Verstraete

tests/v6/Input/t92.abi ¶

mrggkk of test 90

Executable: mrggkk
Keywords(s): mrggkk
Author(s): M. Verstraete

tests/v6/Input/t93.abi ¶

anaddb test electron phonon coupling with shifted fermi level of hcp Ti

Executable: anaddb
Keywords(s): EPH_OLD, anaddb
Topic(s): topic_PhononWidth, topic_ElPhonTransport
Author(s): B. Xu

tests/v6/Input/t94.abi ¶

anaddb test electron phonon coupling with extra number of electons of hcp Ti

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_PhononWidth, topic_ElPhonTransport
Author(s): B. Xu

v67mbpt¶

tests/v67mbpt/Input/t01.abi ¶

SiC in zinc-blende structure Calculation of the GW corrections with 4 different plasmon-pole models. The following variables are tested: inclvkb=2, nomegasrd and omegasrd.

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): M. Giantomassi

tests/v67mbpt/Input/t02.abi ¶

GW calculation in Si: Hilbert transform method for the irreducible polarizability (gaussian approximant) and analytic continuation of sigma from imaginary- to real-axis. The spectral function is also obtained via Pade extrapolation. The following variables are tested spmeth=2, spbroad, nomegasi, and omegasimax

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): M. Giantomassi

tests/v67mbpt/Input/t03.abi ¶

Isolated H chain: GW calculation with cylindrical cutoff in the Coulomb interaction in order to speed up the convergence wrt the size of the super cell. The following variables are tested gw_icutcoul=1, rcut, vcutgeo, gw_nqlwl and gw_qlwl.

Executable: abinit
Keywords(s): GW, abinit
Author(s): M. Giantomassi

tests/v67mbpt/Input/t04.abi ¶

Carbon in diamond structure. Chained GW calculation: The first run produces the WFK, the SCR, the SUSC and the QPS file. These file are subsequently read and used in t537 using irdwfk, irdscr, irdsuscep and irdqps In the second dataset of t85, the screened interaction W is approximated using the test-electron expression with the TDDFT ALDA kernel (gwgamma==1).

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): M. Giantomassi

tests/v67mbpt/Input/t05.abi ¶

Carbon in diamond structure. Chained GW calculation: The first run produces the KSS, the SCR, the SUSC and the QPS file. These file are subsequently read and used in t537 using irdwfk, irdscr, irdsuscep and irdqps In the second dataset of t85, the screened interaction W is approximated using the test-electron expression with the TDDFT ALDA kernel (gwgamma==1).

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): M. Giantomassi

tests/v67mbpt/Input/t06.abi ¶

Crystalline alpha-quartz Calculation of the GW corrections with non-symmorphic operations, PAW case. but with a set of translated atoms. PAW case. Ordered set of atoms ; non-ordered set of atoms ; translated atoms. Similar to v5#64, for PAW.

Executable: abinit
Keywords(s): GW, PAW, abinit
Author(s): X. Gonze

tests/v67mbpt/Input/t07.abi ¶

Crystalline alpha-quartz Calculation of the GW corrections with non-symmorphic operations, but with a non-ordered set of atoms. Norm-conserving case. Similar to v6#97.

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): X. Gonze

tests/v67mbpt/Input/t08.abi ¶

Crystalline alpha-quartz Calculation of the GW corrections with non-symmorphic operations, but with a set of translated atoms. Norm-conserving case. Similar to v6#97.

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): X. Gonze

tests/v67mbpt/Input/t09.abi ¶

Isolated hydrogen atom Calculation of the HF levels with different ways to integrate the Coulomb divergence

Executable: abinit
Keywords(s): GW, abinit
Author(s): F. Bruneval

tests/v67mbpt/Input/t11.abi ¶

Silicon: Solution of the Bethe-Salpeter equation (BSE) with norm-conserving pseudopotentials. W is calculated at the RPA level while the scissors operator is used to open the gap by 0.8 eV. First the BSE is solved with the direct diagonalization of the two-particle Hamiltonian, then the Haydock iterative method is employed to calculate the macroscopic dielectric function. The last dataset solves the BSE problem including the coupling between resonant and anti-resonant transition via brute force diagonalization.

Executable: abinit
Keywords(s): BSE, GW, NC, abinit
Topic(s): topic_BSE
Author(s): M. Giantomassi

tests/v67mbpt/Input/t12.abi ¶

FCC Argon QPscGW calculation (only 1 iteration) meant to prepare the following cut3d analysis

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): F. Bruneval

tests/v67mbpt/Input/t13.abi ¶

FCC Argon cut3d analysis and output of a cube file of a QPscGW conduction state. The previous WFK and QPS files are read.

Executable: cut3d
Keywords(s): GW, cut3d
Author(s): F. Bruneval

tests/v67mbpt/Input/t14.abi ¶

LiF. Optical properties within BSE and PAW (Haydock method).

Executable: abinit
Keywords(s): BSE, GW, PAW, abinit
Topic(s): topic_BSE
Author(s): M. Giantomassi

tests/v67mbpt/Input/t15.abi ¶

Molecular SiH4 in GWLS (G0W0 with Lanczos basis and Sternheimer equations)

Executable: abinit
Keywords(s): GW, GWLS, abinit
Topic(s): topic_GWls, topic_BSE
Author(s): J. Laflamme Janssen

tests/v67mbpt/Input/t16.abi ¶

Silicon: Computation of the excitonic levels with the Bethe-Salpeter equation. Dataset3 uses the band-by-band conjugate gradient method to compute the lowest 10 states Dataset4 performs the same task with partial direct diagonalization (Lapack)

Executable: abinit
Keywords(s): BSE, GW, NC, abinit
Topic(s): topic_BSE
Author(s): M. Giantomassi

tests/v67mbpt/Input/t19.abi ¶

RPA correlation energy calculation in Si: using exact or numerical integration over the coupling constant, using extrapolar trick or not, using the full or long-range only Coulomb interaction

Executable: abinit
Keywords(s): GW, abinit
Topic(s): topic_RPACorrEn
Author(s): F. Bruneval

tests/v67mbpt/Input/t21.abi ¶

Test the cd_custom_imfrq, cd_imfrqs and cd_full_grid options

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): M. Stankovski

tests/v67mbpt/Input/t22.abi ¶

Test new integration method and grid options for the integral along the imaginary axis in contour deformation calculations.

Executable: abinit
Keywords(s): GW, abinit
Author(s): M. Stankovski

tests/v67mbpt/Input/t29.abi ¶

Silicon: Solution of the Bethe-Salpeter equation (BSE) with PAW and nsppol = 2. Use model dielectric function computed from AE PAW density (denfgr.F90).

Executable: abinit
Keywords(s): BSE, GW, PAW, abinit
Topic(s): topic_BSE
Author(s): M. Giantomassi

tests/v67mbpt/Input/t31.abi ¶

Silicon: Solution of the Bethe-Salpeter equation (BSE) with the interpolation technique In t31, preparation, BSE equation with Model dielectric function and Haydock (only resonant + W + v), then full BSE In t32, bs_interp_mode 1 In t33, bs_interp_mode 2 In t34, bs_interp_mode 3 In t35, Rohlfing-Louie

Executable: abinit
Keywords(s): BSE, GW, NC, abinit
Topic(s): topic_BSE
Author(s): Y. Gillet

tests/v67mbpt/Input/t32.abi ¶

Silicon: Solution of the Bethe-Salpeter equation (BSE) with the interpolation technique In t31, preparation, BSE equation with Model dielectric function and Haydock (only resonant + W + v), then full BSE In t32, bs_interp_mode 1 In t33, bs_interp_mode 2 In t34, bs_interp_mode 3 In t35, Rohlfing-Louie

Executable: abinit
Keywords(s): BSE, GW, NC, abinit
Topic(s): topic_BSE
Author(s): Y. Gillet

tests/v67mbpt/Input/t33.abi ¶

Silicon: Solution of the Bethe-Salpeter equation (BSE) with the interpolation technique In t31, preparation, BSE equation with Model dielectric function and Haydock (only resonant + W + v), then full BSE In t32, bs_interp_mode 1 In t33, bs_interp_mode 2 In t34, bs_interp_mode 3 In t35, Rohlfing-Louie

Executable: abinit
Keywords(s): BSE, GW, NC, abinit
Topic(s): topic_BSE
Author(s): Y. Gillet

tests/v67mbpt/Input/t34.abi ¶

Silicon: Solution of the Bethe-Salpeter equation (BSE) with the interpolation technique In t31, preparation, BSE equation with Model dielectric function and Haydock (only resonant + W + v), then full BSE In t32, bs_interp_mode 1 In t33, bs_interp_mode 2 In t34, bs_interp_mode 3 In t35, Rohlfing-Louie

Executable: abinit
Keywords(s): BSE, GW, NC, abinit
Topic(s): topic_BSE
Author(s): Y. Gillet

tests/v67mbpt/Input/t35.abi ¶

Silicon: Solution of the Bethe-Salpeter equation (BSE) with the interpolation technique In t31, preparation, BSE equation with Model dielectric function and Haydock (only resonant + W + v), then full BSE In t32, bs_interp_mode 1 In t33, bs_interp_mode 2 In t34, bs_interp_mode 3 In t35, Rohlfing-Louie

Executable: abinit
Keywords(s): BSE, GW, MINIMAL, NC, abinit
Topic(s): topic_BSE
Author(s): Y. Gillet

tests/v67mbpt/Input/t36.abi ¶

Diamond: GW band gap with vertex corrections in W; Gygi-Baldereschi aux function

Executable: abinit
Keywords(s): GW, GWGamma, NC, abinit
Author(s): W. Chen

tests/v67mbpt/Input/t37.abi ¶

LiF. Hilbert transform for chi0. Use nfreqre and freqremin, freqremax to split the calculation along the real axis. The SCR files produced in dataset 3 and 4 are then merged my mrgscr in the next test.

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): M. Giantomassi

tests/v67mbpt/Input/t38.abi ¶

Test of mrgscr utility. Option for merging frequency points.

Executable: mrgscr
Keywords(s): GW, mrgscr
Author(s): M. Giantomassi

tests/v67mbpt/Input/t39.abi ¶

Test of mrgscr utility. Option for removing frequency points.

Executable: mrgscr
Keywords(s): GW, mrgscr
Author(s): M. Giantomassi

tests/v67mbpt/Input/t40.abi ¶

Crystalline alpha-quartz GW calculations with istwfk /= 1 and NC pseudopotentials with multiple projectors.

Executable: abinit
Keywords(s): GW, NC, abinit, psp8
Author(s): M. Giantomassi

tests/v67mbpt/Input/t41.abi ¶

TiO2 GW calculations with PPM-HL treating invalid frequencies in different ways.

Executable: abinit
Keywords(s): GW, abinit
Author(s): T. Rangel

tests/v67mbpt/Input/t50.abi ¶

Silicon: Solution of the Bethe-Salpeter equation (BSE) with temperature-dependent renormalization WARNING: This feature is still under testing, files and variables could change in the next versions

Executable: abinit
Keywords(s): BSE, GW, NC, abinit
Author(s): Y. Gillet

tests/v67mbpt/Input/t51.abi ¶

Silicon: Solution of the Bethe-Salpeter equation (BSE) with temperature-dependent renormalization WARNING: This feature is still under testing, files and variables could change in the next versions

Executable: abinit
Keywords(s): BSE, GW, NC, abinit
Author(s): Y. Gillet

tests/v67mbpt/Input/t52.abi ¶

Silicon: Solution of optic with temperature-dependent renormalization WARNING: This feature is still under testing, files and variables could change in the next versions

Executable: abinit
Keywords(s): NC, abinit, optic
Topic(s): topic_Optic
Author(s): Y. Gillet

tests/v67mbpt/Input/t53.abi ¶

Silicon: Solution of optic with temperature-dependent renormalization WARNING: This feature is still under testing, files and variables could change in the next versions

Executable: optic
Keywords(s): NC, optic
Topic(s): topic_Optic
Author(s): Y. Gillet

v7¶

tests/v7/Input/t01.abi ¶

Test prtposcar input variable. For simple SiO2 with 1 displaced atom, output POSCAR and FORCES files.

Executable: abinit
Keywords(s): abinit
Author(s): M. Verstraete

tests/v7/Input/t02.abi ¶

Test the possibility to include a file into an input file Diamond silicon with few k-points and low cut-off The set of k-points is included in input file from another file

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Torrent

tests/v7/Input/t03.abi ¶

Test berryopt -1 and berryopt 4, with NCPP, with spinors and spin-orbit coupling. This test computes the polarization of GaAs in zero and finite electric field, in three cases: nspinor 1, nspinor 2, and nspinor 2 with spin-orbit coupling (so_psp). HGH norm-conserving pseudopotentials are used.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_Berry
Author(s): J. Zwanziger

tests/v7/Input/t04.abi ¶

Test natsph_extra, ratsph_extra, and xredsph_extra for STS calculation. Al (111) surface slab with very low ecut and ngkpt in the plane.

Executable: abinit
Keywords(s): DOS, STS, abinit
Author(s): M. Verstraete

tests/v7/Input/t05.abi ¶

Test magnetic constraint code. Variables magconon and magcon_lambda. BCC iron with low cutoff and kpts, non collinear spin case with nspden=4 imposed. First normal case then constrain direction only along z (DS2), along y (DS3) and impose value of vector (DS4). Then work in the collinear case, unconstrained (DS5), with constrained direction (DS6), and constrained direction and value (DS7). Total energy in DS1, DS2, DS3 and DS5 are identical (good). Should be also identical in DS6 , but not the case at present. Also, the results for DS3 are NOT really portable, hence the very large tolerances. Revised by XG

Executable: abinit
Keywords(s): abinit, magnetic_constraint
Topic(s): topic_spinpolarisation, topic_MagMom
Author(s): M. Verstraete

tests/v7/Input/t06.abi ¶

test partial dos calculation with spinors (previously not enabled) and spin polarization while we are at it

Executable: abinit
Keywords(s): PARTIAL_DOS, abinit
Topic(s): topic_spinpolarisation
Author(s): M. Verstraete

tests/v7/Input/t07.abi ¶

Test of the extension of the pspcod=8 input format to include spin-orbit coupling with multiple non-local projectors. The band structure of fcc Pt is computed at Gamma, X, and L. The pseudopotential used in the test is generated by the open-source ONCVPSP code, which is available at www.mat-simresearch.com, and described in D. R. Hamann, Phys. Rev. B 88, 085177 (2013). The relativistic extension is documented in the code package. The Pt 5s and 5p semi-cores are treated as valence, and the band structure is well-converged at the ecut used in the test (20 Ha). A complete description of the input format is avaiable in doc/psp_infos/psp8_info.txt.

Executable: abinit
Keywords(s): SOC, abinit, psp8
Topic(s): topic_spinpolarisation
Author(s): D.R. Hamann

tests/v7/Input/t08.abi ¶

Hydrogen molecule: Test the Path-Integral Molecular Dynamics (PIMD) implementation in (N,V,T) ensemble. THe two thermostats (Nose-Hoover chains and Langevin) are tested together with the three coordinate systems (primitive, normal mode, staging). NOTE: MPI run with 2 procs is ok but fldiff comparison fails due to an extra section with — Pseudopotential description –

Executable: abinit
Keywords(s): NVT, PIMD, abinit
Topic(s): topic_PIMD
Author(s): G. Geneste

tests/v7/Input/t09.abi ¶

Test the extrapolation of then wave functions from one structural relaxation (time) step to the other: extrapwf=1 WARNING: this feature is stil experimental and probably buggy. Si, Bulk, 2 atoms

Executable: abinit
Keywords(s): PAW, abinit
Author(s): M. Torrent

tests/v7/Input/t10.abi ¶

Nickel ferromagnetic fcc structure with an ONCVPSP pseudo containing valence density. We test several improvements that are available when the NC file contains the PS valence charge. More specifically, we test the initialization of the density from atomic quantities (initro.F90), the correction to the forces due to the residuals and the extrapolation of the density for structural relaxations (well, xred is fixed by symmetry). We also test the treatment of the core charge in G-space in the case of GS calculations By default, abinit handles XCCC in real space, here we use nc_xccc_gspace==1 to treat it in G-space using the same approach as the one used in PAW.

Executable: abinit
Keywords(s): NC, abinit, psp8
Topic(s): topic_GeoOpt
Author(s): M. Giantomassi

tests/v7/Input/t11.abi ¶

Boron, 32 atoms - Thomas-Fermi method (without orbitals) Test the temperature-dependent XC functional (ixc=50) (Ichimaru et al Phys. Rep. 149, 91-205 (1987) Test the von Weizsacker gradient correction (tfkinfunc=11 or 12)

Executable: abinit
Keywords(s): abinit
Topic(s): topic_Recursion
Author(s): JF. Danel, M. Torrent

tests/v7/Input/t12.abi ¶

Similar to v7[07]. Here we test optdriver 8 (WFK post-processing) with NC and SO. More specifically, we reconstruct the wavefunctions in the full BZ in dataset 2 and we use this WFK to restart the calculation in dataset 3 with the full k-mesh (kptopt 3). The SCF cycle should exit at the first iteration since the wavefunctions are already converged.

Executable: abinit
Keywords(s): SOC, abinit, psp8
Author(s): M. Giantomassi

tests/v7/Input/t13.abi ¶

Fake body-centered tetragonal crystal This test checks the capability of ABINIT to identify and correct inaccurate primitive vectors using the tolsym input variable.

Executable: abinit
Keywords(s): abinit

tests/v7/Input/t14.abi ¶

Fake c-face-centered orthorhombic lattice This test checks the capability of ABINIT to treat homogeneous sets of shiftk values, and to recover the correct kptrlen value

Executable: abinit
Keywords(s): abinit

tests/v7/Input/t15.abi ¶

Test tolmxde input variable. For silicon supercell with atomic positions randomly displaced

Executable: abinit
Keywords(s): abinit
Author(s): D. Waroquiers

tests/v7/Input/t16.abi ¶

Random stopping power within RPA and TD-LDA

Executable: abinit
Keywords(s): GW, abinit
Topic(s): topic_RandStopPow
Author(s): A. Shukri, F. Bruneval

tests/v7/Input/t17.abi ¶

Test of the extension of the pspcod=8 input format to include spin-orbit coupling with multiple non-local projectors and pseudized valence charge density The relativistic extension is documented in the code package. The Pt 5s and 5p semi-cores are treated as valence. A complete description of the input format is avaiable in doc/psp_infos/psp8_info.txt.

Executable: abinit
Keywords(s): SOC, abinit, psp8
Topic(s): topic_ElecDOS
Author(s): M. Giantomassi

tests/v7/Input/t21.abi ¶

(Apparently the documentation section of this test has been lost)

Executable: abinit
Keywords(s): DMFT, PAW, abinit
Topic(s): topic_DFT+U, topic_DMFT
Author(s): B. Amadon

tests/v7/Input/t22.abi ¶

EuO rock salt structure. 27-electron PAW pseudo (4f and 5d are explicitly treated : 4d10 4f7 5s2 5p6 (5d0) 6s2 ) Test of initialisation using occopt=1 (the default) with non-zero spinmagntarget, and also metallic occopt. Also test pawxcdev=0

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_DFT+U
Author(s): B. Amadon

tests/v7/Input/t23.abi ¶

For SrVO3, compute density, WFC and KSS files.

Executable: abinit
Keywords(s): DMFT, FAILS_IFMPI, GW, abinit, cRPA
Topic(s): topic_CalcUJ
Author(s): B. Amadon, R. Outerovitch, T. Applencourt

tests/v7/Input/t24.abi ¶

Test the calculation of dielectric function in constrained RPA for SrVO3. Uses KSS file from test 23

Executable: abinit
Keywords(s): DMFT, GW, abinit, cRPA
Topic(s): topic_CalcUJ
Author(s): B. Amadon, R. Outerovitch, T. Applencourt

tests/v7/Input/t25.abi ¶

Test the computation of U in CRPA for SrVO3 for t2g and eg orbitals. Uses KSS and SCR file from tests 23 and 24.

Executable: abinit
Keywords(s): DMFT, FAILS_IFMPI, GW, abinit, cRPA
Topic(s): topic_CalcUJ
Author(s): B. Amadon, R. Outerovitch, T. Applencourt

tests/v7/Input/t26.abi ¶

LiH rocksalt structure with a negative lithium vacancy test thee potential alignement usepotzero=0,1

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_Coulomb
Author(s): F. Bruneval

tests/v7/Input/t27.abi ¶

Test CT-QMC within DMFT for VSrO3 NSCF over density

Executable: abinit
Keywords(s): CTQMC, DMFT, abinit
Topic(s): topic_DMFT
Author(s): B. Amadon, J. Bieder

tests/v7/Input/t28.abi ¶

Test CT-QMC options only. Not realistic

Executable: abinit
Keywords(s): CTQMC, DMFT, PAW, abinit
Topic(s): topic_DMFT
Author(s): B. Amadon, J. Bieder

tests/v7/Input/t29.abi ¶

Test CT-QMC options only. Not realistic

Executable: abinit
Keywords(s): CTQMC, DMFT, PAW, abinit
Author(s): B. Amadon, J. Bieder

tests/v7/Input/t30.abi ¶

Test entropy calculation for SrVO3 within DMFT

Executable: abinit
Keywords(s): CTQMC, DMFT, PAW, abinit
Author(s): B. Amadon, J. Bieder

tests/v7/Input/t31.abi ¶

Test restart of entropy calculation for SrVO3 within DMFT

Executable: abinit
Keywords(s): CTQMC, DMFT, abinit
Author(s): B. Amadon, J. Bieder

tests/v7/Input/t32.abi ¶

Test presence of nuclear magnetic dipole moments on atomic sites

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_NMR, topic_MagField
Author(s): J. Zwanziger

tests/v7/Input/t35.abi ¶

Test of the computation of the electron-positron Doppler broadening (using the two-component DFT) within PAW. A cubic box with 4 Al atoms at experimental volume. Low cut-offs, few k-points. Computes the positron lifetime and well as the electron-positron pairs momentum distributions, after the SCF iterations.

Executable: abinit
Keywords(s): PAW, abinit, positron
Topic(s): topic_positron
Author(s): M. Torrent

tests/v7/Input/t36.abi ¶

Si in diamond structure. Test ABINIT → LOBSTER converter. The first dataset performs a standard SCF run with symmetries. The second dataset calls the converter to generate a new WFK in the full BZ with istwfk==1. The third dataset reads the WFK in the full BZ and it’s expected to exit after the first iteration since wavefunctions are already converged.

Executable: abinit
Keywords(s): LOBSTER, MINIMAL, PAW, abinit
Author(s): M. Giantomassi

tests/v7/Input/t41.abi ¶

Silicon, DDK computation to prepare ‘optic’

Executable: abinit
Keywords(s): DDK, DFPT, MINIMAL, NC, abinit
Topic(s): topic_Optic
Author(s): Y. Gillet

tests/v7/Input/t42.abi ¶

Silicon, ‘optic’ test with scissor

Executable: optic
Keywords(s): MINIMAL, optic
Topic(s): topic_Optic
Author(s): Y. Gillet

tests/v7/Input/t43.abi ¶

EuO rock salt structure. 20-electron PAW pseudo (4f in the core, but 4d10 as semi-core : 4d10 5s2 5p6 (5d0) 6s2 ) Test of computation of dielectric tensor, Born effective charges, dynamical matrix. To keep the CPU time to a reasonable level, the responses are computed with minimal parameters (nstep and the kpoint grid are too small, ecut might be increased, and also pawecutdg). Note: Charge neutrality is not achieved with the present dataset for Born Effective Charges, but can be easily reached by increasing some parameters; for instance: (ngkpt 6 6 6, ecut 40. pawecutdg 40.) gives Z(Eu)=2.5085, Z(O)=-2.4982

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Topic(s): topic_DFPT

tests/v7/Input/t45.abi ¶

This tests uses psps8 files with model core charges and valence charge densities. We test the initialization of rhor1, rhog1 from atomic quantities and the treatment of the non-linear core correction in G-space (nc_xccc_gspace).

Executable: abinit
Keywords(s): DFPT, NC, abinit, psp8
Topic(s): topic_DFPT
Author(s): M. Giantomassi

tests/v7/Input/t46.abi ¶

Si in diamond structure; 2 special points; low ecut. With a 4x4x4 k point grid (!only one shift, but OK because symmetry is imposed), compute the dielectric constant with a scissor . Note that the fulfilment of the charge neutrality sum rule, already broken without a scissor operator, is strongly affected by a scissor

Executable: abinit
Keywords(s): DFPT, NC, abinit

tests/v7/Input/t47.abi ¶

GaAs, zinc-blende structure. Generate the data for optic (linear and non-linear coefficients). to be analysed in the test 48 (Fortran files) and test 49 (netcdf files with h1 matrix elements).

Executable: abinit
Keywords(s): DFPT, NC, abinit
Topic(s): topic_Optic
Author(s): Y. Gillet

tests/v7/Input/t48.abi ¶

GaAs, zinc-blende structure. Code optic.

Executable: optic
Keywords(s): optic
Topic(s): topic_Optic
Author(s): Y. Gillet

tests/v7/Input/t49.abi ¶

GaAs, zinc-blende structure. Code optic. Use DDK files in netcdf format. Should produce same results as t48

Executable: optic
Keywords(s): optic
Topic(s): topic_Optic
Author(s): M. Giantomassi

tests/v7/Input/t50.abi ¶

Diamond. Test temperature-dependent of the electronic structure, with reduction of the number of q points to be computed, thanks to thmflag=7 . The temperature-dependent shifts must be averaged over degenerate states. This temperature-dependent calculation make use of a k-point interpolation to speed up the convergence study with respect to the q-points integration. Two q-points are computed.

Executable: abinit
Keywords(s): DFPT, EPH_OLD, NC, abinit
Topic(s): topic_TDepES
Author(s): S. Ponc'e

tests/v7/Input/t51.abi ¶

This tests make use of the irdwfkfine variable instead of the getwfkfine variable used in the previous test. The third q-point is computed here.

Executable: abinit
Keywords(s): DFPT, EPH_OLD, NC, abinit
Topic(s): topic_TDepES
Author(s): S. Ponc'e

tests/v7/Input/t52.abi ¶

Merge the EIGR2D files from test 50 and 51.

Executable: mrgddb
Keywords(s): mrgddb
Topic(s): topic_TDepES
Author(s): S. Ponc'e

tests/v7/Input/t53.abi ¶

Merge the EIGR2D files from test 50 and 51.

Executable: mrgddb
Keywords(s): mrgddb
Topic(s): topic_TDepES
Author(s): S. Ponc'e

tests/v7/Input/t54.abi ¶

Use anaddb to compute the T-dependent correction of electronic structure.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_TDepES
Author(s): S. Ponc'e

tests/v7/Input/t55.abi ¶

Diamond. Diamond dynamical temperature-dependent of the electronic structure. Three q-points are computed.

Executable: abinit
Keywords(s): DFPT, EPH_OLD, NC, abinit
Topic(s): topic_TDepES
Author(s): S. Ponc'e

tests/v7/Input/t57.abi ¶

Diamond. The wtq variable is introduced to be able to reproduce the q-point weight obtained with ngqpt and qptopt. The main reason being that the initialization of large q-point (same for k-point) grid is extremely slow. Inputing manually the qpt and wtq in the input file avoid such inefficient initialization.

Executable: abinit
Keywords(s): DFPT, EPH_OLD, NC, abinit
Topic(s): topic_TDepES
Author(s): S. Ponc'e

tests/v7/Input/t58.abi ¶

Diamond. Test the getddb variable that cancels the divergence in el-ph for small q-points Such divergence is induced by a residual electric field. Note: The Fan terms in DATASET 6 should be different (renormalized) from the one of DATASET 5.

Executable: abinit
Keywords(s): DFPT, EPH_OLD, NC, abinit
Topic(s): topic_TDepES
Author(s): S. Ponc'e

tests/v7/Input/t59.abi ¶

Diamond. Test the getddb variable that cancels the divergence in el-ph for small q-points Such divergence is induced by a residual electric field. Note: DATASET 7 test the irdddb that should behave exactly as getddb.

Executable: abinit
Keywords(s): DFPT, EPH_OLD, NC, abinit
Topic(s): topic_TDepES
Author(s): S. Ponc'e

tests/v7/Input/t60.abi ¶

Bulk aluminum, with and without PAW XML data (FJollet)

Executable: abinit
Keywords(s): PAW, abinit
Author(s): F. Jollet

tests/v7/Input/t61.abi ¶

Bulk aluminum, with PAW XML data designed for PWPAW (F Jollet)

Executable: abinit
Keywords(s): PAW, abinit
Author(s): F. Jollet

tests/v7/Input/t62.abi ¶

Bulk aluminum, with PAW XML data designed for GPAW (F Jollet)

Executable: abinit
Keywords(s): PAW, abinit
Author(s): F. Jollet

tests/v7/Input/t63.abi ¶

Fe bcc structure (ferromagnetic metal), with numerical shape function with and without PAW XML data.

Executable: abinit
Keywords(s): PAW, abinit
Author(s): F. Jollet

tests/v7/Input/t64.abi ¶

Test of input variable “accuracy” (F. Jollet)

Executable: abinit
Keywords(s): PAW, XML, abinit
Author(s): F. Jollet

tests/v7/Input/t65.abi ¶

Test of PBE0 in sequential case

Executable: abinit
Keywords(s): HF, PBE0, abinit
Topic(s): topic_Hybrids
Author(s): C. Martins

tests/v7/Input/t66.abi ¶

Test of PBE0 in sequential case

Executable: abinit
Keywords(s): HF, PBE0, abinit
Topic(s): topic_Hybrids
Author(s): C. Martins

tests/v7/Input/t67.abi ¶

Test of Fock in sequential case, with auxiliary XC functional.

Executable: abinit
Keywords(s): HF, PBE0, abinit
Topic(s): topic_Hybrids
Author(s): X. Gonze

tests/v7/Input/t68.abi ¶

Diamond: G0W0 @ scPBE0-⅓ calculation. Monitor the direct gap at Gamma.

First, with the scGW methodology based on a Kohn-Sham basis, then doing the scPBE0 using the planewave basis, followed by a one-shot G0W0. The agreement is reasonable with the parameters used in the automatic test, but can be improved with better parameters (esp. nband), see later. At the PBE level, the (KS) band gap is 5.231 eV, At the scPBE0-⅓ level, the Kohn-Sham basis delivers 8.101 eV, while the plane wave basis delivers 8.122 eV. At the G0W0-scPBE0-⅓ level, the Kohn-Sham basis delivers 7.638 eV, while the plane wave basis delivers 7.659 eV. The macroscopic dielectric constant (at Gamma) is 9.3698 from PBE, 4.4126 from scPBE0-⅓(KS) and 4.4105 from scPBE0-⅓(planewaves).

These calculations have also been done with better parameters, in order to observe a better agreement between the KS basis set and the planewave basis set (ecut 20 ecutsigx 20 nband 30 gw_qprange 30 - note however that ecuteps 2 is low), at the expense of CPU time.. In this case, one used the PBE0 functional (ixc_sigma=41 or ixc_sigma=-406, of even isc_sigma=42 with hyb_mixing=0.25 - all the cases were checked). At the PBE level, the (KS) band gap was 5.661 eV, At the scPBE0 level, the Kohn-Sham basis delivered 7.882 eV, while the plane wave basis delivered 7.884 eV. At the G0W0-scPBE0 level, the Kohn-Sham basis delivered 7.820 eV, while the plane wave basis delivered 7.827 eV. The macroscopic dielectric constant (at Gamma) was 7.845 from PBE, 4.483 from scPBE0(KS) and 4.490 from scPBE0(planewaves).

Executable: abinit
Keywords(s): GW, abinit
Author(s): F. Bruneval and X. Gonze

tests/v7/Input/t69.abi ¶

Test of Fock in sequential case, with simple mixing and NC psps

Executable: abinit
Keywords(s): HF, PBE0, abinit
Topic(s): topic_Hybrids
Author(s): X. Gonze

tests/v7/Input/t70.abi ¶

Test of HF in PAW

Executable: abinit
Keywords(s): HF, PAW, abinit
Author(s): F. Jollet

tests/v7/Input/t71.abi ¶

Test of Fock in sequential case, with simple mixing and PAW

Executable: abinit
Keywords(s): HF, PBE0, abinit
Topic(s): topic_Hybrids
Author(s): X. Gonze

tests/v7/Input/t72.abi ¶

Test of Fock in sequential case, with RMM-DIIS and NC psps The energy computation is not variational. While residm and vres2 converge quite fast, the total energy convergence is lagging behind …

Executable: abinit
Keywords(s): HF, PBE0, abinit
Topic(s): topic_Hybrids
Author(s): X. Gonze

tests/v7/Input/t73.abi ¶

Helium atom in a box. NC, only local potential (too smooth to reproduce experiment). Simple system for testing Hartree-Fock and the SCF algorithms. Start from PBE.

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_xc
Author(s): X. Gonze

tests/v7/Input/t76.abi ¶

Calculation of Projected Wannier functions and compute band structure in the d orbital Wannier basis

Executable: abinit
Keywords(s): PAW, Projected_Wannier, abinit
Topic(s): topic_Wannier, topic_ElecBandStructure
Author(s): A. Gerossier, B. Amadon

tests/v7/Input/t77.abi ¶

Calculation of Projected Wannier functions and compute a simplified interpolated band structure

Executable: abinit
Keywords(s): PAW, Projected_Wannier, abinit
Topic(s): topic_Wannier, topic_ElecBandStructure
Author(s): A. Gerossier and B. Amadon

tests/v7/Input/t78.abi ¶

For SrVO3, compute cRPA screened interaction U in the d-dp(b) model

Executable: abinit
Keywords(s): DMFT, GW, abinit, cRPA
Topic(s): topic_CalcUJ
Author(s): B. Amadon

tests/v7/Input/t79.abi ¶

For SrVO3, compute cRPA screened interaction U by excluding an energy window to compute epsilon

Executable: abinit
Keywords(s): DMFT, GW, abinit, cRPA
Topic(s): topic_CalcUJ
Author(s): B. Amadon

tests/v7/Input/t80.abi ¶

Germanium. Germanium effective mass tensor at \Gamma and 0.25 0.00 0.00.

Executable: abinit
Keywords(s): DFPT, abinit
Topic(s): topic_EffectiveMass
Author(s): J. Laflamme Janssen

tests/v7/Input/t81.abi ¶

Silicon. Silicon effective mass tensor in PAW for multiple bands and k-points.

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Topic(s): topic_EffectiveMass
Author(s): J. Laflamme Janssen

tests/v7/Input/t82.abi ¶

Silicon. Silicon effective mass tensor in PAW with Spin-Orbit coupling.

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Author(s): J. Laflamme Janssen

tests/v7/Input/t83.abi ¶

O2 Oxygen spin-temperature-dependent of the band energies

Executable: abinit
Keywords(s): DFPT, EPH_OLD, NC, abinit
Author(s): Y. Gillet

tests/v7/Input/t85.abi ¶

Preparatory run for E-PH calculations. The sequence of datasets makes the ground states and all of the independent perturbations of the single Al atom for the irreducible qpoints in a 4x4x4 grid. Note that the q-point grid must be a sub-grid of the k-point grid (here 8x8x8)

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): M. Giantomassi

tests/v7/Input/t86.abi ¶

Merge the DDB files for Al produced on a 4x4x4 q-mesh.

Executable: mrgddb
Keywords(s): DFPT, EPH, NC, mrgddb
Author(s): M. Giantomassi

tests/v7/Input/t87.abi ¶

Merge the DFPT POT files for Al produced on a 4x4x4 q-mesh.

Executable: mrgdv
Keywords(s): DFPT, EPH, NC, mrgdv
Author(s): M. Giantomassi

tests/v7/Input/t88.abi ¶

Calculation of phonon linewidths and e-ph coupling parameter lambda.

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Topic(s): topic_PhononWidth, topic_ElPhonTransport
Author(s): M. Giantomassi

tests/v7/Input/t89.abi ¶

Calculation of e-ph coupling matrix elements and output of the GKK and GKQ files.

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Topic(s): topic_ElPhonInt
Author(s): G. Antonius

tests/v7/Input/t90.abi ¶

Ground state and phonons of bcc Li

Executable: abinit
Keywords(s): DFPT, NC, abinit
Topic(s): topic_ElPhonInt
Author(s): B. Xu

tests/v7/Input/t91.abi ¶

mrgddb of test 90

Executable: mrgddb
Keywords(s): mrgddb
Topic(s): topic_ElPhonInt
Author(s): B. Xu

tests/v7/Input/t92.abi ¶

mrggkk of test 90

Executable: mrggkk
Keywords(s): mrggkk
Topic(s): topic_ElPhonInt
Author(s): B. Xu

tests/v7/Input/t95.abi ¶

Computation of elastic tensor and internal strain in DFPT+PAW Ground state is computed. Finite-difference runs with strain component 1 (1def) is computed DFPT is computed Comparaison with Finite Diferrences give excellent agreement ~1e-5% DFPT is computed with usexcnhat==0 (Just for test)

Executable: abinit
Keywords(s): DFPT, ELASTIC, PAW, abinit
Topic(s): topic_Elastic
Author(s): A. MARTIN

tests/v7/Input/t96.abi ¶

MG Note that this test fails with np=4, wrong results or SIGSEV (np=2 is ok). Computation of elastic tensor and internal strain in DFPT+PAW Ground state is computed. Finite-difference runs with strain direction 1 is computed Finite-difference runs with atom displacement 1 is computed DFPT is computed Comparaison with Finite Diferrences give excellent agreement DFPT is computed with usexcnhat==0 (Just for test)

Executable: abinit
Keywords(s): DFPT, ELASTIC, FAILS_IFMPI, INTERNAL_STRAIN, PAW, abinit
Topic(s): topic_Elastic
Author(s): A. MARTIN

tests/v7/Input/t97.abi ¶

Relaxation of FCC Argon crystal with DFT-D3 dispersion correction Both the pair-wise term and the 3-body term are included In this test the following properties are thus tested: contribution to the energy and to the stress of DFT-D3 including the 3-body term

Executable: abinit
Keywords(s): 3-BODY_TERM, DFT-D3, RELAXATION, VDW, abinit
Topic(s): topic_vdw
Author(s): B. VAN TROEYE

tests/v7/Input/t98.abi ¶

Computation of the dynamical matrix at different q-vector including vdW-DFT-D3 corrections with Becke-Jonhson damping (DFT-D3(BJ)) Only the pair-wise is computed (3-body term not implemented) In this test the following properties are thus tested: contribution to the energy and to the stress of DFT-D3(BJ) as well as the contribution to the dynamical matrix

Executable: abinit
Keywords(s): DFPT, DFT-D3(BJ), VDW, abinit
Topic(s): topic_vdw
Author(s): B. VAN TROEYE

tests/v7/Input/t99.abi ¶

Computation of the elastic constants and internal strains for distorded h-BN (to get non-zero internal strains) vdW-DFT-D3 corrections with Becke-Jonhson damping (DFT-D3(BJ)) Only the pair-wise is computed (3-body term not implemented) In this test the following properties are thus tested: contribution to the energy and to the stress of DFT-D3(BJ) as well as the contribution to the elastic constants and internal strains

Executable: abinit
Keywords(s): DFPT, DFT-D3(BJ), ELASTIC, VDW, abinit
Topic(s): topic_vdw
Author(s): B. VAN TROEYE

v8¶

tests/v8/Input/t01.abi ¶

Test CT-QMC within DMFT in ABINIT and QMC solver from TRIQS for VSrO3 NSCF over density

Executable: abinit
Keywords(s): CTQMC, DMFT, TRIQS, abinit
Author(s): B. Amadon, V. Planes

tests/v8/Input/t01_triqs2_0.abi ¶

Test CT-QMC within DMFT in ABINIT and QMC solver from TRIQS for VSrO3 NSCF over density. This test is different the t01.in because the reference for triqs1.4 and triqs2.0 are different.

Executable: abinit
Keywords(s): CTQMC, DMFT, TRIQS, abinit
Author(s): B. Amadon, V. Planes

tests/v8/Input/t02.abi ¶

Geometry optimization with LBFGS

Executable: abinit
Keywords(s): NC, abinit
Author(s): F. Bruneval

tests/v8/Input/t03.abi ¶

Test generation of k-point mesh with kptrlatt and shiftk. version 8.0.8b was stopping at the level of the parser.

Executable: abinit
Keywords(s): abinit
Author(s): M. Giantomassi

tests/v8/Input/t04.abi ¶

Interpolation of electronic bands with two different techniques (star functions and B-spline interpolation)

Executable: abinit
Keywords(s): NC, abinit
Topic(s): topic_ElecBandStructure
Author(s): M. Giantomassi

tests/v8/Input/t05.abi ¶

H2 molecule: PIMD simulation with Langevin thermostat. Test of restart with HIST.nc file. Test of linear constraint.

Executable: abinit
Keywords(s): PAW, PIMD, abinit
Author(s): M. Torrent

tests/v8/Input/t06.abi ¶

read xml and generate effective potential and run NPT simulation

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_LatticeModel, topic_DynamicsMultibinit
Author(s): A. MARTIN

tests/v8/Input/t07.abi ¶

Computation of elastic tensor and internal strain in DFPT+PAW Ground state is computed. DFPT is computed

Executable: abinit
Keywords(s): DFPT, ELASTIC, PAW, abinit
Topic(s): topic_DFPT, topic_LatticeModel
Author(s): A. MARTIN

tests/v8/Input/t08.abi ¶

mrgddb

Executable: mrgddb
Keywords(s): mrgddb
Author(s): A. Martin

tests/v8/Input/t09.abi ¶

read ddb and generate effective potential in XML file

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_LatticeModel, topic_DynamicsMultibinit
Author(s): A. MARTIN

tests/v8/Input/t10.abi ¶

read xml and generate effective potential in XML file

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_LatticeModel, topic_DynamicsMultibinit
Author(s): A. MARTIN

tests/v8/Input/t100.abi ¶

Test the bound_model option 3: Create the equivalent high order terms for diverging low order terms.

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_LatticeModel, topic_DynamicsMultibinit
Author(s): M. M. Schmitt

tests/v8/Input/t101.abi ¶

Impose p4mbm symmetry to relaxation with Broyden algoritm and effective potential in Multibinit

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_LatticeModel, topic_DynamicsMultibinit
Author(s): M. M. Schmitt

tests/v8/Input/t102.abi ¶

Impose a few random constraints to relaxation with Broyden and effective potential

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_LatticeModel, topic_DynamicsMultibinit
Author(s): M. M. Schmitt

tests/v8/Input/t103.abi ¶

Read ddb and HIST, fit the anharmonic part on energies and generate effective potential

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_FitProcess, topic_LatticeModel
Author(s): A. Martin, M.M. Schmitt

tests/v8/Input/t11.abi ¶

read xml and generate effective potential in XML file

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_LatticeModel, topic_DynamicsMultibinit
Author(s): A. MARTIN

tests/v8/Input/t12.abi ¶

Simple test of velocity verlet integrator

Executable: abinit
Keywords(s): MD, abinit
Topic(s): topic_MolecularDynamics
Author(s): S. PROKHORENKO

tests/v8/Input/t13.abi ¶

read ddb and HIST, fit the anharmonic part and generate effective potential

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_FitProcess, topic_LatticeModel
Author(s): A. MARTIN, M.M. Schmitt

tests/v8/Input/t14.abi ¶

read ddb and HIST, fit the anharmonic part and generate effective potential

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_FitProcess, topic_LatticeModel
Author(s): A. MARTIN

tests/v8/Input/t15.abi ¶

read ddb and HIST, fit and enforce that the anharmonic part is bounded from below.

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_FitProcess, topic_BoundingProcess, topic_LatticeModel
Author(s): A. MARTIN, M.M. SCHMITT

tests/v8/Input/t16.abi ¶

read xml and run spin dynamics Disabled on nag@abiref because integer overflow (-C=intovf option of NAG compiler) is detected, which is needed by the random number generator. The random number generator in in 28_numeric_noabirule/m_random_xoroshiro128plus.F90

Executable: multibinit
Keywords(s): Effective potential, multibinit
Author(s): X. He

tests/v8/Input/t17.abi ¶

Geometry optimization with FIRE (ionmov 15)

Executable: abinit
Keywords(s): NC, abinit
Author(s): X. He

tests/v8/Input/t18.abi ¶

O2 (spin-polarized, non-linear XC core correction, LDA) Fixed occupation numbers. The parameters have been artifically tuned with the goal to find a small system that reproduces the typical 1D-configuration coordinate diagram, with a first total energy curve that shows a minimum, a second (different occupations) total energy curve that shows a slightly higher minimum, at a slightly larger interatomic distance, and then the two total energy curves cross at an even slightly larger interatomic distance. This system will be used as a test bed for the next tests

Executable: abinit
Keywords(s): NC, abinit
Author(s): X. Gonze

tests/v8/Input/t19.abi ¶

O2 (spin-polarized, non-linear XC core correction, LDA) Test the input variable imgwfstor. In itimimage=2, the SCF cycle and the Broyden optimization are indeed immediately fulfilled.

Executable: abinit
Keywords(s): NC, abinit
Author(s): X. Gonze

tests/v8/Input/t20.abi ¶

O2 (spin-polarized, non-linear XC core correction, LDA) Fixed occupation numbers. imgmov 6 + ionmov 2 algorithm. dataset 1 : Broyden for one image dataset 2 : Broyden for two images, but only the first one has non-zero weight. dataset 3 : Broyden for two images, but only the second one has non-zero weight. dataset 4 : Broyden for two images, with weights such that the first image has still lower energy than the second dataset 5 : Broyden for two images, with weights such that the second image has now lower energy than the first. Geometries that mimimize the linear combination of energy at fixed Lagrange parameters can thus be found.

Executable: abinit
Keywords(s): NC, abinit
Author(s): X. Gonze

tests/v8/Input/t21.abi ¶

Test of molecular dynamics of B atoms, in the isokinetic ensemble, based on the Thomas-Fermi functional (very fast, even with 32 atoms). Fix the position of one atom.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_Recursion
Author(s): JF. Danel, L. Kazandjian, X. Gonze

tests/v8/Input/t22.abi ¶

Test of molecular dynamics of B atoms, in the isokinetic ensemble, based on the Thomas-Fermi functional (very fast, even with 32 atoms). Fix the position of one atom along one direction.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_Recursion
Author(s): JF. Danel, L. Kazandjian

tests/v8/Input/t23.abi ¶

read xml and run spin dynamics. This is to test spin_dynamics=2 (Depondt-Mertens method of spin rotation.) The ncell, spin_ntime_pre, spin_ntime parameters are small.

Disabled on nag@abiref because integer overflow (-C=intovf option of NAG compiler) is detected, which is needed by the random number generator. The random number generator in in 28_numeric_noabirule/m_random_xoroshiro128plus.F90

Executable: multibinit
Keywords(s): Effective potential, multibinit
Author(s): X. He

tests/v8/Input/t24.abi ¶

H2 diatomic molecule, static, to check the constrained DFT implementation with constrained charges Constrain the charge around atom 1 to the value 0.5, then work with both atoms and larger spheres

For dataset 2, the derivative wrt the constraint, the derivative of the total energy with respect to atomic displacement and the stress calculations have been checked, as follows.

Initially, the total energy is -0.99164352451, the target charge is 0.5, and the gradient wrt the charge is computed -0.58356219787. Changing the target charge by +0.001 gives etotal -0.99222576777 Changing the target charge by -0.001 gives etotal -0.99105864425 Finite-difference gives -0.5835617, in excellent agreement for that level of methodology.

For atom 1, dE/dtau (=-force in reduced coordinate) is computed 8.330114676. Changing the atomic position of the first atom from -1.1 to -1.10015 gives etotal -0.99172669330, to -1.09985 gives etotal -0.99156009221, delivering 8.330054. The result of a similar finite-difference estimation with twice bigger values gives 8.329896. Combining both results to eliminate the quadratic error gives 8.330107, with an agreement of 5 digits with dE/dtau.

The stress is computed 2.755820639e-4 . Multiplying both acell and xcart by 1.001 gives etotal -0.99122698240. Multiplying both acell and xcart by 0.999 gives etotal -0.99205366103. The derivative of total energy wrt to strain is thus 0.41333932. Dividing by the unit cell volume (1500) gives 2.75559e-4 , in excellent agreement for that level of methodology.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/v8/Input/t25.abi ¶

H2 diatomic molecule, static, to check the constrained DFT implementation in case nspden=2 DS2 Constrains the collinear magnetization around atom 1 to be +0.08 and around atom 2 to be -0.08 DS3 Constrains the collinear magnetization around atom 1 to be +0.08 and around atom 2 to be -0.08, and the total charge of both to be 0.69. DS4 Constrains the collinear magnetization amplitude around atom 1 to be +0.08 and around atom 2 to be -0.08. Same result as DS2. DS5 Constrains the collinear magnetization along axis z - not really useful simple sanity check

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/v8/Input/t26.abi ¶

H2 diatomic molecule, static, to check the constrained DFT implementation in case nspden=4 Check jointly the charge and vector magnetization constraints, with differing vector orientations.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/v8/Input/t27.abi ¶

H2 diatomic molecule, static, to check the constrained DFT implementation in case nspden=4 with mixed constraints (different for different atomic types), and also fixing the amplitude or the direction

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/v8/Input/t28.abi ¶

H2 diatomic molecule, static, to check the constrained DFT implementation in case nspden=2 with sphere overlap DS2 Constrains the collinear magnetization around atom 1 to be +0.70 and around atom 2 to be -0.70 DS3 Constrains the collinear magnetization around atom 1 to be +0.70 and around atom 2 to be -0.70, and the total charge of both to be 0.00. DS4 Constrains the collinear magnetization amplitude around atom 1 to be +0.70 and around atom 2 to be -0.70. Same result as DS2. DS5 and DS6 are not really useful, simply sanity checks for imposition of axis or direction of magnetization for collinear magnetism

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/v8/Input/t29.abi ¶

H2 diatomic molecule, static, to check the constrained DFT implementation in case nspden=4 with mixed constraints (different for different atomic types), and also fixing the amplitude or the direction. Case where the spheres overlap Interestingly, in the case where only the magnitude of the magnetization on the second atom is fixed, without fixing its charge, the optimal configuration gives a 90 degree difference of magnetization direction for both atoms. It would be interesting to understand the meaning of such results, and see whether one is not in a local minimum. A full mapping of the energy as a function of both magnitude and direction of the magnetization of the second atom would be interesting …

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/v8/Input/t30.abi ¶

LiH molecule test the use of spatial chemical potential. The molecule starts aligned along the x direction, while the Li chemical potential pulls the Li nucleus. The z coordinate of the molecule is changed from 0 to 5 Bohr. There is a linear part to the chemical potential. The energy and force should be the same in datasets 11 to 15 (without chemical potentiel). One sees that this is not completely the case. The force along z vanishes in these cases, because the translational invariance is imposed by ABINIT. In datasets 21 to 23, the energy should increase linearly, and the force along z should be non-zero and constant. Small fluctuations are observed. Dataset 24 and 25 corresponds to the cubic part of the chemical potential. Dataset 26 places the molecule at a symmetric value of z. The total energy should be the same as with dataset 11, 16, or 21.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/v8/Input/t31.abi ¶

LiH molecule test the use of spatial chemical potential. The molecule starts aligned along the x direction, while the Li chemical potential pulls the Li nucleus toward -z, and the H chemical potential pushes the H nucleus toward +z. See whether the optimization runs properly.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/v8/Input/t32.abi ¶

test the use of LDA-½ on silicon.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_LDAminushalf
Author(s): F. Jollet

tests/v8/Input/t34.abi ¶

Hybrid Monte Carlo Sampling for NPT ensemble

Executable: multibinit
Keywords(s): MC, MD, Monte Carlo, multibinit
Topic(s): topic_MolecularDynamics
Author(s): M. Schmitt, S. PROKHORENKO

tests/v8/Input/t35.abi ¶

Test to use usepawu=4 Test done in comparison to [Chen2016a].

Executable: abinit
Keywords(s): DFTU, PAW, abinit
Topic(s): topic_DFT+U
Author(s): B. Amadon

tests/v8/Input/t36.abi ¶

Test printing out the full perturbed wavefunction

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): G. Antonius

tests/v8/Input/t37.abi ¶

test aTDEP

Executable: atdep
Keywords(s): atdep
Topic(s): topic_aTDEP
Author(s): J. Bieder

tests/v8/Input/t38.abi ¶

Restart a Molecular-Dynamics run from a _HIST.nc file with one step in it.

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_LatticeModel, topic_DynamicsMultibinit
Author(s): M. M. Schmitt

tests/v8/Input/t41.abi ¶

Preparatory run for the calculation of the Fan-Migdal + Debye-Waller self-energy C in diamond structure. Very rough 2x2x2 q-point grid (3 qpoints); low ecut.

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): M. Giantomassi

tests/v8/Input/t42.abi ¶

Merge the DDB files produced in t41.abi

Executable: mrgddb
Keywords(s): DFPT, EPH, NC, mrgddb
Author(s): M. Giantomassi

tests/v8/Input/t43.abi ¶

Merge the DFPT POT files produced in t41.abi

Executable: mrgdv
Keywords(s): DFPT, EPH, NC, mrgdv
Author(s): M. Giantomassi

tests/v8/Input/t44.abi ¶

Calculation of the Fan-Migdal + Debye-Waller self-energy matrix elements in Diamond.

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): M. Giantomassi

tests/v8/Input/t45.abi ¶

Calculation of Gruneisen parameters.

Executable: anaddb
Keywords(s): Gruneisen, anaddb
Author(s): M. Giantomassi

tests/v8/Input/t46.abi ¶

Test cutoff of IFCs with nsphere - 1. The vibrational spectrum obtained without cutoff shows instabilities around Gamma and unphysical oscillation due to the long-range behavior. A cutoff is needed in order to recover the linear dispersion of the acoustic modes and nsphere -1 gives the first value of nsphere that does not lead to vibrational instabilites.

Executable: anaddb
Keywords(s): anaddb
Author(s): M. Giantomassi

tests/v8/Input/t47.abi ¶

AlAs, zinc-blende structure. Code abinit (gstate+respfn+nonlinear) Generate the linear and non-linear coefficients, in two DDBs, to be merged and analysed in the tests 48, 49 and 50.

Executable: abinit
Keywords(s): DFPT, NC, NONLINEAR, abinit
Author(s): F. Naccarato

tests/v8/Input/t48.abi ¶

AlAs, zinc-blende structure. Code mrgddb Merge the two DDBs generated by test 47, for further use in test 49 and 50.

Executable: mrgddb
Keywords(s): mrgddb
Author(s): F. Naccarato

tests/v8/Input/t49.abi ¶

AlAs, zinc-blende structure. Code anaddb Analyse the DDB from test t48, for the generation of the nonlinear coefficients and the first order change of the dielectric tensor.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_nonlinear
Author(s): F. Naccarato

tests/v8/Input/t50.abi ¶

AlAs, zinc-blende structure. Code anaddb Analyse the DDB from test 48, for the generation of the nonlinear coefficients only.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_nonlinear
Author(s): F. Naccarato

tests/v8/Input/t51.abi ¶

Computation of phonons and response to electric field within PAW and GGA (both q=0 and q/=0) Test on AlAs structure; Ground state, DDK and Dielectric tensor are computed. Note: Charge neutrality is not achieved with the present dataset, but can be easily reached by increasing some parameters (ngkpt, ecut and pawecutdg).

Executable: abinit
Keywords(s): DDK, DFPT, PAW, abinit
Topic(s): topic_DFPT, topic_PAW
Author(s): M. Torrent

tests/v8/Input/t52.abi ¶

Test tolerance in the new integration weights

Executable: anaddb
Keywords(s): DFPT, anaddb
Author(s): H. Miranda, M. Giantomassi

tests/v8/Input/t53.abi ¶

Test tolerance in the new inteergration weights

Executable: anaddb
Keywords(s): DFPT, anaddb
Author(s): H. Miranda, M. Giantomassi

tests/v8/Input/t54.abi ¶

Test tolerance in the new inteergration weights

Executable: anaddb
Keywords(s): DFPT, anaddb
Author(s): H. Miranda, M. Giantomassi

tests/v8/Input/t55.abi ¶

MgO MgO effective mass tensor at \Gamma, published in Nery2018. From present calculation, hole effective masses (ordered by increasing mass) are m*(100)= -0.382, -2.171, -2.171 to be compared with Nery2018 Table I, -0.387, -2.164 (two-fold degenerate) m*(111)= -0.331, -3.826, -3.826 to be compared with Nery2018 Table I, -0.335, -3.822 (two-fold degenerate) m*(110)= -0.342, -2.171, -6.181 with angular average effective mass for Frohlich model is 1.923. From present calculation, electron effective mass is m*= 0.334 to be compared with Nery2018 Table I, -0.340. Setting kpt to 8 8 8 and ecut to 50 allows one to reproduce the published values.

Executable: abinit
Keywords(s): DFPT, abinit
Topic(s): topic_EffectiveMass
Author(s): X. Gonze

tests/v8/Input/t56.abi ¶

CaO effective mass tensor at \Gamma and X. Also compute the Frohlich average of the effective mass.

Executable: abinit
Keywords(s): DFPT, abinit
Topic(s): topic_EffectiveMass
Author(s): X. Gonze

tests/v8/Input/t57.abi ¶

CaO effective mass tensor at \Gamma and X. Also compute the Frohlich average of the effective mass and also the Frohlich ZPR from the general formula.

Executable: abinit
Keywords(s): DFPT, EPH, abinit
Topic(s): topic_EffectiveMass
Author(s): X. Gonze

tests/v8/Input/t58.abi ¶

Calculation of Debye-Waller tensor.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_Phonons
Author(s): M. Giantomassi

tests/v8/Input/t59.abi ¶

Calculation of velocity matrix elements (DDK) with optdriver 8 and wfk_task4 “wfk_ddk”.

Executable: abinit
Keywords(s): DFPT, NC, abinit
Author(s): M. Giantomassi

tests/v8/Input/t60.abi ¶

ZrS2 effective mass tensor at \Gamma. Also compute the Frohlich average of the effective mass and also the Frohlich ZPR from the general formula.

Executable: abinit
Keywords(s): DFPT, EPH, abinit
Topic(s): topic_EffectiveMass
Author(s): B.Guster taken after v8/t57

tests/v8/Input/t61.abi ¶

Testing of the phonon potential interpolation routines.

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): G. Antonius

tests/v8/Input/t62.abi ¶

Merge the DDB files produced in t61.abi

Executable: mrgddb
Keywords(s): DFPT, EPH, NC, mrgddb
Author(s): G. Antonius

tests/v8/Input/t63.abi ¶

Merge the DFPT POT files produced in t61.abi

Executable: mrgdv
Keywords(s): DFPT, EPH, NC, mrgdv
Author(s): G. Antonius

tests/v8/Input/t64.abi ¶

Diamond structure. Interpolation of the DDB from a 2x2x2 q-points grid onto a 4x4x4 q-points grid using the interatomic force constants.

Executable: anaddb
Keywords(s): anaddb, ddb
Author(s): G. Antonius

tests/v8/Input/t65.abi ¶

Testing of the phonon potential interpolation routines.

Executable: abinit
Keywords(s): DFPT, EPH, MINIMAL, NC, abinit
Author(s): G. Antonius

tests/v8/Input/t66.abi ¶

Response of magnetic metal to external magnetic field. First, ground state wf is computed, then dfpt calculation.

Executable: abinit
Keywords(s): DFPT, abinit
Topic(s): topic_DFPT
Author(s): S. PROKHORENKO

tests/v8/Input/t67.abi ¶

Response of magnetic metal to external magnetic field at q/=0. In t67 the ground state wfs are computed, t68 is for dfpt calculation

Executable: abinit
Keywords(s): DFPT, abinit
Topic(s): topic_DFPT
Author(s): S. PROKHORENKO

tests/v8/Input/t68.abi ¶

Response of magnetic metal to external magnetic field at q/=0. First, ground state wfs are computed, then dfpt calculation is performed.

Executable: abinit
Keywords(s): DFPT, abinit
Topic(s): topic_DFPT
Author(s): S. PROKHORENKO

tests/v8/Input/t69.abi ¶

Response of magnetic metal to external magnetic field at q/=0. First, ground state wfs are computed, then dfpt calculation is performed.

Executable: abinit
Keywords(s): DFPT, abinit
Topic(s): topic_DFPT
Author(s): S. PROKHORENKO

tests/v8/Input/t70.abi ¶

Response of magnetic metal to external magnetic field at q/=0. First, ground state wfs are computed, then dfpt calculation is performed.

Executable: abinit
Keywords(s): DFPT, abinit
Topic(s): topic_DFPT
Author(s): S. PROKHORENKO

tests/v8/Input/t71.abi ¶

DFPT in non-collinear magnetism, ground state WF

Executable: abinit
Keywords(s): DFPT, SOC, abinit, non-collinear
Author(s): E. Bousquet

tests/v8/Input/t72.abi ¶

DFPT in non-collinear magnetism: ddk with ixcrot=1

Executable: abinit
Keywords(s): DFPT, SOC, abinit, ddk, non-collinear
Author(s): E. Bousquet

tests/v8/Input/t73.abi ¶

DFPT in non-collinear magnetism: ddk with ixcrot=2

Executable: abinit
Keywords(s): DFPT, SOC, abinit, ddk, non-collinear
Author(s): E. Bousquet

tests/v8/Input/t74.abi ¶

DFPT in non-collinear magnetism: ddk with ixcrot=3

Executable: abinit
Keywords(s): DFPT, SOC, abinit, ddk, non-collinear
Author(s): E. Bousquet

tests/v8/Input/t75.abi ¶

DFPT in non-collinear magnetism, electric field perturbation with ixcrot=1

Executable: abinit
Keywords(s): DFPT, SOC, abinit, non-collinear
Author(s): E. Bousquet

tests/v8/Input/t76.abi ¶

DFPT in non-collinear magnetism, electric field perturbation with ixcrot=2

Executable: abinit
Keywords(s): DFPT, SOC, abinit, non-collinear
Author(s): E. Bousquet

tests/v8/Input/t77.abi ¶

DFPT in non-collinear magnetism, electric field perturbation with ixcrot=3

Executable: abinit
Keywords(s): DFPT, SOC, abinit, non-collinear
Author(s): E. Bousquet

tests/v8/Input/t78.abi ¶

DFPT in non-collinear magnetism, atomic perturbation with ixcrot=1

Executable: abinit
Keywords(s): DFPT, SOC, abinit, non-collinear
Author(s): E. Bousquet

tests/v8/Input/t79.abi ¶

DFPT in non-collinear magnetism, atomic perturbation with ixcrot=2

Executable: abinit
Keywords(s): DFPT, SOC, abinit, non-collinear
Author(s): E. Bousquet

tests/v8/Input/t80.abi ¶

DFPT in non-collinear magnetism, atomic perturbation with ixcrot=3

Executable: abinit
Keywords(s): DFPT, SOC, abinit, non-collinear
Author(s): E. Bousquet

tests/v8/Input/t81.abi ¶

‘Full’ DFPT computation of third derivatives in Nonlinear (dataset 7). Preceded by resolution of Second-order Sternheimer equations (dataset 5 and 6).

Executable: abinit
Keywords(s): DFPT, NC, NONLINEAR, abinit
Author(s): L. Baguet

tests/v8/Input/t82.abi ¶

‘Full’ DFPT computation of third derivatives in Nonlinear (dataset 7). Preceded by resolution of Second-order Sternheimer equations (dataset 5 and 6). Test the polarized case (with a non-polarized system). Must give same results than t81.in

Executable: abinit
Keywords(s): DFPT, NC, NONLINEAR, abinit
Author(s): L. Baguet

tests/v8/Input/t83.abi ¶

Preparation for a nonlinear calculation : GS + linear response (ddk+phonon+efield).

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Author(s): L. Baguet

tests/v8/Input/t84.abi ¶

‘Full’ DFPT computation of third derivatives in Nonlinear (dataset 7). Preceded by resolution of Second-order Sternheimer equations (dataset 5 and 6).

Executable: abinit
Keywords(s): DFPT, NONLINEAR, PAW, abinit
Author(s): L. Baguet

tests/v8/Input/t85.abi ¶

Preparation for a nonlinear calculation : GS + linear response (ddk+phonon+efield). Test the polarized case (with a non-polarized system). Must give same results than t83.in

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Author(s): L. Baguet

tests/v8/Input/t86.abi ¶

‘Full’ DFPT computation of third derivatives in Nonlinear (dataset 7). Preceded by resolution of Second-order Sternheimer equations (dataset 5 and 6). Test the polarized case (with a non-polarized system). Must give same results than t84.in

Executable: abinit
Keywords(s): DFPT, NONLINEAR, PAW, abinit
Author(s): L. Baguet

tests/v8/Input/t87.abi ¶

Preparation for a nonlinear calculation : GS + linear response (ddk+phonon+efield). Give same results than t83.in if tolwfr is increased and the Monkhorst-Pack k-grid is used.

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Author(s): L. Baguet

tests/v8/Input/t88.abi ¶

‘Full’ DFPT computation of third derivatives in Nonlinear (dataset 7). Preceded by resolution of Second-order Sternheimer equations (dataset 5 and 6). Give same results than t84.in if tolwfr is increased and the Monkhorst-Pack k-grid is used.

Executable: abinit
Keywords(s): DFPT, NONLINEAR, PAW, abinit
Author(s): L. Baguet

tests/v8/Input/t89.abi ¶

‘Full’ DFPT computation of third derivatives in Nonlinear (dataset 7). Preceded by resolution of Second-order Sternheimer equations (dataset 5 and 6). Give same results than t84.in if tolwfr is increased and the Monkhorst-Pack k-grid is used.

Executable: abinit
Keywords(s): DFPT, NONLINEAR, PAW, abinit
Author(s): L. Baguet

tests/v8/Input/t90.abi ¶

HF calculation with NC pseudopotentials, different combinations of nspinor in [1, 2], with/wo SOC Test WFK IO and wafunction conversion nspinor 1 → nspinor 2 HF results in dataset 4-5 should be indentical, dataset 6 should show SOC splitting.

Executable: abinit
Keywords(s): GW, NC, SOC, abinit
Author(s): M. Giantomassi

tests/v8/Input/t91.abi ¶

Test sigma driver with nspinor == 2. Use screening computed with nspinor 1 and nspden 1

Executable: abinit
Keywords(s): GW, NC, SOC, abinit
Author(s): M. Giantomassi

tests/v8/Input/t92.abi ¶

Test G0W0 with nspinor and plasmon-pole model, no SOC

Executable: abinit
Keywords(s): GW, NC, SOC, abinit
Author(s): M. Giantomassi

tests/v8/Input/t93.abi ¶

Test G0W0 with nspinor, Contour-deformation and Hilbert transform, no SOC

Executable: abinit
Keywords(s): GW, NC, SOC, abinit
Author(s): M. Giantomassi

tests/v8/Input/t94.abi ¶

test supercell_latt construction

Executable: abinit
Keywords(s): LDA, PAW, abinit
Author(s): F. Ricci

tests/v8/Input/t95.abi ¶

Hydrogen systems for tests of symmetry recognition in the non-collinear case. Constrained DFT calculations for the magnetization.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/v8/Input/t96.abi ¶

Hydrogen systems for tests of symmetry recognition in the non-collinear case. Constrained DFT calculations for the magnetization. At present DS31 and DS32 do not work as expected …

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/v8/Input/t97.abi ¶

Hydrogen systems for tests of symmetry recognition in the non-collinear case. Constrained DFT calculations for the magnetization. At present DS21, 31 and 32 do not work as expected. Hence the huge tolerance.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/v8/Input/t98.abi ¶

Test the test set option. Evaluate a given effective potential on a set of configurations.

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_LatticeModel, topic_DynamicsMultibinit
Author(s): M. M. Schmitt

tests/v8/Input/t99.abi ¶

Test the optimize effective potential option. Optimize the value of 2 coefficients with respect to a training set.

Executable: multibinit
Keywords(s): Effective potential, multibinit
Topic(s): topic_LatticeModel, topic_DynamicsMultibinit
Author(s): M. M. Schmitt

v9¶

tests/v9/Input/t01.abi ¶

BCC iron, nonmagnetic, GGA, PAW. Test constrained DFT in non magnetic case.

Executable: abinit
Keywords(s): ConstrainedDFT, PAW, abinit
Topic(s): topic_PAW, topic_ConstrainedDFT
Author(s): X. Gonze

tests/v9/Input/t02.abi ¶

BCC iron, ferromagnetic, GGA, PAW. Test constrained DFT in the PAW + collinear spin case. In dataset 1, unconstrained calculation, the atomic spin on atom 1 and 2 is 2.291834 In dataset 2, symmetric constrained calculation, the atomic spin on atoms 1 and 2 is 2.280003 with very minor deviation from the target 2.28 In dataset 2, unsymmetric constrained calculation, the atomic spin on atoms 1 and 2 are 2.250002 and 2.299998 with very minor deviations from the targets 2.28 and 2.30 At present the test does not work with the constraints on the charge.

Executable: abinit
Keywords(s): ConstrainedDFT, PAW, abinit
Topic(s): topic_PAW, topic_ConstrainedDFT
Author(s): X. Gonze

tests/v9/Input/t03.abi ¶

BCC iron, ferromagnetic, GGA, PAW. Test constrained DFT in the PAW + non-collinear spin case (still collinear constraint, to start with). At present the test does not work with the constraints on the charge.

Executable: abinit
Keywords(s): ConstrainedDFT, PAW, abinit
Topic(s): topic_PAW, topic_ConstrainedDFT
Author(s): X. Gonze

tests/v9/Input/t04.abi ¶

Test the structure variable used to specify the crystalline structure without having to enter explicitly natom, ntypat, typat and znucl. Different options are tested. Initialize structure from:

1) An external POSCAR file with symbols (VASP5 format) 2) An external netcdf file produced by Abinit. 3) An external txt file with Abinit variables.

Test also the prefix variables that replace the old files file.

Executable: abinit
Keywords(s): POSCAR, abinit
Topic(s): topic_UnitCell
Author(s): M. Giantomassi

tests/v9/Input/t05.abi ¶

GaAs, zinc-blende structure. GGA-PBE. Treated with nsppol=1. Generate the data for optic (linear coefficients). to be analysed in test 06 (netcdf files with h1 matrix elements).

Executable: abinit
Keywords(s): DFPT, NC, abinit
Topic(s): topic_Optic
Author(s): X. Gonze, Y. Gillet

tests/v9/Input/t06.abi ¶

GaAs, zinc-blende structure. GGA-PBE. nsppol=1. Code optic. Use DDK files in netcdf format.

Executable: optic
Keywords(s): optic
Topic(s): topic_Optic
Author(s): M. Giantomassi

tests/v9/Input/t07.abi ¶

GaAs, zinc-blende structure. GGA-PBE. Treated with nsppol=2. Generate the data for optic (linear coefficients). to be analysed in test 08 (netcdf files with h1 matrix elements).

Executable: abinit
Keywords(s): DFPT, NC, abinit
Topic(s): topic_Optic
Author(s): X. Gonze, Y. Gillet

tests/v9/Input/t08.abi ¶

GaAs, zinc-blende structure. GGA-PBE. nsppol=2. Code optic. Use DDK files in netcdf format.

Executable: optic
Keywords(s): optic
Topic(s): topic_Optic
Author(s): M. Giantomassi

tests/v9/Input/t09.abi ¶

GaAs, zinc-blende structure. PAW. GGA-PBE. Treated with nsppol=1. Generate the data for optic (linear coefficients). to be analysed in test 10 (netcdf files with h1 matrix elements).

Executable: abinit
Keywords(s): DFPT, NC, abinit
Topic(s): topic_Optic
Author(s): X. Gonze, Y. Gillet

tests/v9/Input/t10.abi ¶

GaAs, zinc-blende structure. PAW. GGA-PBE. nsppol=1. Code optic. Use DDK files in netcdf format.

Executable: optic
Keywords(s): optic
Topic(s): topic_Optic
Author(s): M. Giantomassi

tests/v9/Input/t100.abi ¶

Test to prepare a SOC conductivity calculation (test v9#t101) Ground state calculation for 4 Al atoms The number of bands is unrealistic. This test produces files that are inputs for test 101. It tests the following parts of the code: optic_paw, optic_paw_core, optic_paw_soc Note that, in addition to the psp file, the spinor core wave functions file is needed.

Executable: abinit
Keywords(s): abinit
Author(s): M. Torrent, N. Brouwer

tests/v9/Input/t101.abi ¶

Tests a PAW conductivity calculation. It tests the following parts of the code: conducti, conducti_paw

Executable: conducti
Keywords(s): conducti
Author(s): M. Torrent, N. Brouwer

tests/v9/Input/t102.abi ¶

Test to prepare a SOC conductivity calculation (test v9#t102) Ground state calculation for 4 Al atoms The number of bands is unrealistic. This test produces files that are inputs for test 103. It tests the following parts of the code: optic_paw_core Note that, in addition to the psp file, the spinor core wave functions file is needed.

Executable: abinit
Keywords(s): abinit
Author(s): M. Torrent, N. Brouwer

tests/v9/Input/t103.abi ¶

Tests a PAW conductivity calculation. It tests the following parts of the code: conducti, conducti_paw_core

Executable: conducti
Keywords(s): conducti
Author(s): M. Torrent, N. Brouwer

tests/v9/Input/t104.abi ¶

PbTiO3 with in-plane strain. Relaxing the third vector using optcell 6

Executable: abinit
Keywords(s): abinit
Topic(s): topic_crystal
Author(s): Ch. Paillard

tests/v9/Input/t105.abi ¶

Preliminary step for test 108: bcc Fe ferromagnetic structure. Relatively low cut-offs and few k-points. This test is done within GGA and magnetism in PAW formalism. Wavefunction printed to be used in v9#106 and v9#107 tests. Density is printed out to prepare v9#108 test.

Executable: abinit
Keywords(s): DFTU, PAW, abinit, lruj, ujdet
Topic(s): topic_DFT+U
Author(s): D.J. Adams, L. MacEnulty, M. Torrent

tests/v9/Input/t106.abi ¶

Compute U in bcc Fe in 2 atomic supercell with the ujdet intrinsic subroutine (using a two-point linear regression).

Executable: abinit
Keywords(s): PAW, abinit, lruj, ujdet
Topic(s): topic_DFT+U
Author(s): D.J. Adams, L. MacEnulty, M. Torrent

tests/v9/Input/t107.abi ¶

Compute the Hund’s J in bcc Fe in 2 atom cell with ujdet intrinsic subroutine (using a two-point linear regression); generate input LRUJ.nc files for lruj post-processing utility

Executable: abinit
Keywords(s): DFTU, PAW, abinit, lruj, ujdet
Topic(s): topic_DFT+U
Author(s): D.J. Adams, L. MacEnulty, M. Torrent

tests/v9/Input/t108.abi ¶

Density from test 105 is read; then a non self-consistent calculation is done and the m-decomposed LDOS on the first atom is printed out. The BCC structure is slightly distorted, in order to decrease the symmetry and the degeneracies, and allow better portability. (perhaps PROCAR file could be tested again).

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_DFT+U, topic_AtomCentered
Author(s): M. Torrent

tests/v9/Input/t109.abi ¶

Compute the Hund’s J in bcc Fe in 2 atom cell with lruj post-processing utility. Read in four *LRUJ.nc files generated by v9#t107.

Executable: lruj
Keywords(s): DFTU, PAW, lruj, ujdet
Topic(s): topic_DFT+U
Author(s): L. MacEnulty

tests/v9/Input/t11.abi ¶

GaAs, zinc-blende structure. PAW. GGA-PBE. Treated with nsppol=2. Generate the data for optic (linear coefficients). to be analysed in test 12 (netcdf files with h1 matrix elements).

Executable: abinit
Keywords(s): DFPT, NC, abinit
Topic(s): topic_Optic
Author(s): X. Gonze, Y. Gillet

tests/v9/Input/t110.abi ¶

Construct Lattice Wannier functions from phonon with SCDM-k method, disentangle function 2 (Erfc),and generate PHFRQ file.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_LatticeWannier
Author(s): X. He

tests/v9/Input/t111.abi ¶

Construct Lattice Wannier functions from phonon with projected WF method, disentangle function 2 (Erfc),and generate PHFRQ file.

Executable: anaddb
Keywords(s): anaddb
Topic(s): topic_LatticeWannier
Author(s): X. He

tests/v9/Input/t112.abi ¶

Test for the printing of the local orbital magnetic moment of NiO (fcc supercell with 2 Ni and 2 O atoms). Cut-off and k-points are unrealistic. Works only in the case of PAW and DFT+U

Executable: abinit
Keywords(s): DFTU, PAW, abinit, prt_lorbmag
Author(s): A. Sasani, E. Bousquet.

tests/v9/Input/t12.abi ¶

GaAs, zinc-blende structure. PAW. GGA-PBE. nsppol=2. Code optic. Use DDK files in netcdf format.

Executable: optic
Keywords(s): optic
Topic(s): topic_Optic
Author(s): M. Giantomassi

tests/v9/Input/t120.abi ¶

Diamond: PAW hybrid functionals: PBE, PBE0 with vanishing alpha (=PBE), PBE0, PBE0 with manually tuned alpha =0.25

Executable: abinit
Keywords(s): GW, abinit
Author(s): F. Bruneval and M. Torrent

tests/v9/Input/t13.abi ¶

BCC iron, ferromagnetic, GGA, PAW. Test collinear treatment as well as non-collinear, with different starting spinat See test v9#41 for DFPT, with PAW atomic data.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_PAW
Author(s): X. Gonze

tests/v9/Input/t130.abi ¶

Crystalline alpha-quartz: GS calculations with UPF2 pseudos. Test scalar-relativistic pseudos with useylm 0 and 1.

Executable: abinit
Keywords(s): NC, UPF2, abinit
Author(s): M. Giantomassi

tests/v9/Input/t131.abi ¶

GaAs in zinc-blende structure

Executable: abinit
Keywords(s): NC, UPF2, abinit
Author(s): M. Giantomassi

tests/v9/Input/t132.abi ¶

h-BN single layer using 2D cut-off method of Beigi : compute the first order derivative of the total energy With delta(xred)=0.0002, one gets delta(etot)/delta(xred)=-0,0050208160 With delta(xred)=0.0001, one gets delta(etot)/delta(xred)=-0,0050213750 The combination of both results, in a higher-order finite difference formula gives -0,0050215613 . The direct computation of forces at the target geometry gives -0,0050217263 when converged values are used. The agreement falls within (6) digits of the finite-difference result.

Executable: abinit
Keywords(s): 2D, NC, abinit
Author(s): B. Guster

tests/v9/Input/t14.abi ¶

BCC iron, ferromagnetic, GGA, PAW. Test collinear treatment as well as non-collinear, with different starting spinat See test v9#41 for DFPT, with the same PAW atomic data, however defaulting to usexcnhat=0.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_PAW
Author(s): X. Gonze

tests/v9/Input/t140.abi ¶

Calculate chemical shielding in solid AlP

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_NMR, topic_MagField
Author(s): J. Zwanziger

tests/v9/Input/t141.abi ¶

Orbital magnetism with nspinor 2

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_NMR, topic_MagField
Author(s): J. Zwanziger

tests/v9/Input/t142.abi ¶

Orbital magnetism with nsppol 2

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_NMR, topic_MagField
Author(s): J. Zwanziger

tests/v9/Input/t143.abi ¶

Orbital magnetism in metallic sodium

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_NMR, topic_MagField
Author(s): J. Zwanziger

tests/v9/Input/t144.abi ¶

Calculate chemical shielding in solid AlP with discretized wavefunctions

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_NMR, topic_MagField
Author(s): J. Zwanziger

tests/v9/Input/t145.abi ¶

Dynamic Quadrupoles Calculation for AlAs

Executable: abinit
Keywords(s): DFPT, LONGWAVE, MINIMAL, abinit
Topic(s): topic_longwave
Author(s): M. Royo

tests/v9/Input/t146.abi ¶

Antisymmetric vector potential response and quadrupoles of HF molecule

Executable: abinit
Keywords(s): DFPT, LONGWAVE, abinit
Topic(s): topic_longwave
Author(s): A. Zabalo and M. Royo

tests/v9/Input/t147.abi ¶

Vector potential response and quadrupoles of HF molecule

Executable: abinit
Keywords(s): DFPT, LONGWAVE, abinit
Topic(s): topic_longwave
Author(s): A. Zabalo and M. Royo

tests/v9/Input/t148.abi ¶

Linear response function and long-wave magnitudes calculation for Silicon

Executable: abinit
Keywords(s): DFPT, LONGWAVE, abinit
Topic(s): topic_longwave
Author(s): M. Royo

tests/v9/Input/t150.abi ¶

Test different printing option with supravariable write_files. Except for DTSET 1, each option should print only one file. TODO: Modify this test file when other prt options are added to ABINIT.

Executable: abinit
Keywords(s): NC, abinit
Author(s): B. Guster

tests/v9/Input/t160.abi ¶

Convert a DDB file from text to netcdf format.

Executable: mrgddb
Keywords(s): DDB, DFPT, NC, mrgddb
Author(s): G. Antonius

tests/v9/Input/t161.abi ¶

Convert a DDB file from netcdf to text format.

Executable: mrgddb
Keywords(s): DDB, DFPT, NC, mrgddb
Author(s): G. Antonius

tests/v9/Input/t180.abi ¶

Li two atoms per cell, HCP, inaccurate parameters. Test inaccurate POSCAR and symmetry recognition

Executable: abinit
Keywords(s): POSCAR, abinit
Topic(s): topic_crystal
Author(s): X. Gonze

tests/v9/Input/t181.abi ¶

Ba2 Ag2 Sb2 six atoms per cell, hexagonal, inaccurate parameters. Test inaccurate POSCAR and symmetry recognition

Executable: abinit
Keywords(s): POSCAR, abinit
Topic(s): topic_crystal
Author(s): X. Gonze

tests/v9/Input/t183.abi ¶

Mg4 Mn4 O8 sixteen atoms per cell, inaccurate parameters. Test inaccurate POSCAR and symmetry recognition

Executable: abinit
Keywords(s): POSCAR, abinit
Topic(s): topic_crystal
Author(s): X. Gonze

tests/v9/Input/t184.abi ¶

Li5 Mn2 Co1 O8 sixteen atoms per cell, inaccurate parameters. Test inaccurate POSCAR and symmetry recognition

Executable: abinit
Keywords(s): POSCAR, abinit
Topic(s): topic_crystal
Author(s): X. Gonze

tests/v9/Input/t185.abi ¶

Sc1, inaccurate parameters. Test inaccurate POSCAR and symmetry recognition

Executable: abinit
Keywords(s): POSCAR, abinit
Topic(s): topic_crystal
Author(s): X. Gonze

tests/v9/Input/t186.abi ¶

Ti4 O8 twelve atoms per cell, inaccurate parameters. Test inaccurate POSCAR and symmetry recognition

Executable: abinit
Keywords(s): POSCAR, abinit
Topic(s): topic_crystal
Author(s): X. Gonze

tests/v9/Input/t187.abi ¶

Be4 Cr8 O16 twenty-eight atoms per cell, inaccurate parameters. Test inaccurate POSCAR and symmetry recognition

Executable: abinit
Keywords(s): POSCAR, abinit
Topic(s): topic_crystal
Author(s): X. Gonze

tests/v9/Input/t188.abi ¶

Sr2 Cr1 Os1 O6, inaccurate parameters. Test inaccurate POSCAR and symmetry recognition

Executable: abinit
Keywords(s): POSCAR, abinit
Topic(s): topic_crystal
Author(s): X. Gonze

tests/v9/Input/t189.abi ¶

Test the post identification of more symmetric structures obtained after geometry optimization Consider diamond and graphene, with low ecut and number of k points.

Executable: abinit
Keywords(s): abinit
Author(s): X. Gonze

tests/v9/Input/t19.abi ¶

InN non-primitive cell, doubled wurtzite, rather inaccurate rprimd and xred. Test disabling all checks and fixes of atomic positions or cell parameters. Otherwise, similar to v9#17

Executable: abinit
Keywords(s): abinit
Topic(s): topic_crystal
Author(s): X. Gonze

tests/v9/Input/t190.abi ¶

Ga75In25N, GGA, PAW. Test correct treatment of primitive vectors that are slightly misaligned with cartesian axes. Was mistreated by LibPAW prior to ABINITv9.2

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_PAW
Author(s): X. Gonze

tests/v9/Input/t191.abi ¶

Ga50In50N, GGA, PAW. Test correct treatment of atomic positions that are slightly inaccurate Was mistreated prior to ABINITv9.2

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_PAW
Author(s): X. Gonze

tests/v9/Input/t192.abi ¶

InN non-primitive cell, doubled wurtzite, rather inaccurate rprimd and xred. Test automatic correction of rprimd, tnons and xred, as well as final proposal of atomic positions that would given tolerated values of tnons if chksymtnons is not set to zero. WARNING XG20201109: the xred is presently too symmetric (with respect to symrel), so that it is fully matching the FFT grid at the end. One should shift the xred by 0.01. I tried this, but then the symmetrize_xred was unable to select the correcting proposal. In order to debug, one should likely select a simpler case, with orthogonal rprim So, at present there is no test of properly working chksymtnons 2 .

Executable: abinit
Keywords(s): abinit
Topic(s): topic_crystal
Author(s): X. Gonze

tests/v9/Input/t193.abi ¶

ZnSe wurtzite, rather inaccurate rprimd and xred. Test automatic correction of rprimd, tnons and xred, as well as automatic alignment of xred with the FFT grid, within the allowed tolsym tolerance.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_crystal
Author(s): X. Gonze

tests/v9/Input/t195.abi ¶

Lu3 Mn1 Fe3 O10 inaccurate parameters Test inaccurate POSCAR and symmetry recognition

Executable: abinit
Keywords(s): POSCAR, abinit
Topic(s): topic_crystal
Author(s): X. Gonze

tests/v9/Input/t196.abi ¶

Sr3 Nd1 Cu1 Ru1 O8, inaccurate parameters. Test inaccurate POSCAR and symmetry recognition

Executable: abinit
Keywords(s): POSCAR, abinit
Topic(s): topic_crystal
Author(s): X. Gonze

tests/v9/Input/t197.abi ¶

Be4 Cr8 O16, inaccurate parameters. Test inaccurate POSCAR and symmetry recognition

Executable: abinit
Keywords(s): POSCAR, abinit
Topic(s): topic_crystal
Author(s): X. Gonze

tests/v9/Input/t198.abi ¶

Cr2 Cu2 O4, inaccurate parameters. Test inaccurate POSCAR and symmetry recognition

Executable: abinit
Keywords(s): POSCAR, abinit
Topic(s): topic_crystal
Author(s): X. Gonze

tests/v9/Input/t199.abi ¶

Mg2 Sc2 V2 S8, inaccurate parameters. Test inaccurate POSCAR and symmetry recognition

Executable: abinit
Keywords(s): POSCAR, abinit
Topic(s): topic_crystal
Author(s): X. Gonze

tests/v9/Input/t200.abi ¶

H2 molecule. Quick test of tolwfr coupled with other tolerances

Executable: abinit
Keywords(s): NC, abinit
Author(s): L. Baguet

tests/v9/Input/t201.abi ¶

Test various values of nbdbuf with lobpcg (114).

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_DFT+U
Author(s): L. Baguet

tests/v9/Input/t202.abi ¶

Test tolwfr_diago with lobpcg (114).

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_DFT+U
Author(s): L. Baguet

tests/v9/Input/t205.abi ¶

Simple input (from fast/t03) to test nblock_lobpcg variable

Executable: abinit
Keywords(s): abinit
Author(s): L. Baguet

tests/v9/Input/t206.abi ¶

Compare chebfi2 with respect to other algorithms (istwfk=1).

Executable: abinit
Keywords(s): PAW, abinit
Author(s): L. Baguet

tests/v9/Input/t207.abi ¶

Same as t206 but with nspinor=2. Compare chebfi2 with respect to other algorithms.

Executable: abinit
Keywords(s): PAW, SOC, abinit
Author(s): L. Baguet

tests/v9/Input/t22.abi ¶

NaI with a sligthly expanded lattice, to allow self-localisation of a hole polaron, using pSIC technique. Realistic ecut and reasonable k point sampling, but small cell of only 8 atoms for testing.

Executable: abinit
Keywords(s): abinit, pSIC
Topic(s): topic_CrossingBarriers
Author(s): C. Tantardini, X. Gonze

tests/v9/Input/t29.abi ¶

GS calculation with the CG + RMM-DIIS eigensolver and NC pseudos

Executable: abinit
Keywords(s): NC, RMM-DIIS, abinit
Author(s): M. Giantomassi

tests/v9/Input/t30.abi ¶

GaAs, zinc-blende structure. GS calculation with the CG + RMM-DIIS eigensolver and PAW GGA-PBE pseudos.

Executable: abinit
Keywords(s): PAW, RMM-DIIS, abinit
Author(s): M. Giantomassi

tests/v9/Input/t31.abi ¶

HF in GW code with the miniBZ integration of the coulomb singularity

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): F. Bruneval

tests/v9/Input/t32.abi ¶

Silicon One-shot GW with analytic continuation of Sigma(iw) convolution is performed on the imaginary axis = \int dz G(iw+iz) W(iz) low-rank approximation is used in the last dataset

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): F. Bruneval

tests/v9/Input/t33.abi ¶

GW.at.KS density matrix test (Print new WFK and DEN files and compute energies)

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): M. Rodriguez-Mayorga

tests/v9/Input/t34.abi ¶

Same as t33.out but reading some checkpoint (i.e. 1, 2, and 5) files

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): M. Rodriguez-Mayorga

tests/v9/Input/t35.abi ¶

GW 1RDM update BUT using only Sigma_X (not including Sigma_c term).

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): M. Rodriguez-Mayorga

tests/v9/Input/t36.abi ¶

GW.at.KS density matrix test for Silicon

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): M. Rodriguez-Mayorga

tests/v9/Input/t37.abi ¶

GW.at.KS density matrix test for Silicon with diff. bdgw values

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): M. Rodriguez-Mayorga

tests/v9/Input/t40.abi ¶

Silicon check numerical stability of Chi0 with inclvkb=2

Executable: abinit
Keywords(s): GW, NC, abinit
Author(s): F. Bruneval, M. Rodriguez-Mayorga

tests/v9/Input/t41.abi ¶

BCC iron, ferromagnetic, GGA, PAW. Test DFPT phonon q=0.5 . Works with pseudo Psdj_paw_pbe_std/Fe.xml , where usexcnhat=0 . See test v9#42 for the usexcnhat==1 case.

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Topic(s): topic_PAW
Author(s): X. Gonze

tests/v9/Input/t42.abi ¶

BCC iron, ferromagnetic, GGA, PAW. Test DFPT phonon q/=0.5 . Works with 26fe.paw, where usexcnhat/=0 . See test v9#41 for the usexcnhat==0 case. The portability is very low (see tolabs). There is a suspicion of initializing problem. The convergence seems OK though.

Executable: abinit
Keywords(s): DFPT, PAW, abinit
Topic(s): topic_PAW
Author(s): X. Gonze

tests/v9/Input/t43.abi ¶

Calculation of phonon frequncies at Gamma. The selected DDB can raise an error for large tolsym in symanal, that is called for symmetry analysis at gamma.

Executable: anaddb
Keywords(s): anaddb
Author(s): G. Petretto

tests/v9/Input/t44.abi ¶

Calculate chemical shielding for isolated neon atom

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_NMR, topic_MagField
Author(s): J. Zwanziger

tests/v9/Input/t46.abi ¶

GGA Linear response function and long-wave magnitudes calculation for Silicon

Executable: abinit
Keywords(s): DFPT, LONGWAVE, abinit
Topic(s): topic_longwave
Author(s): M. Royo

tests/v9/Input/t47.abi ¶

PAW: prepare optic for magnetic metallic Iron BCC iron, ferromagnetic, GGA, PAW.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_PAW
Author(s): M. Torrent, X. Gonze

tests/v9/Input/t48.abi ¶

Iron BCC, ferromagnetic. PAW. GGA-PBE. nsppol=2. Code optic. Use DDK files in netcdf format.

Executable: optic
Keywords(s): optic
Topic(s): topic_Optic
Author(s): M. Giantomassi

tests/v9/Input/t49.abi ¶

Iron BCC, ferromagnetic. PAW. GGA-PBE. nsppol=2. Code optic. Use DDK files in netcdf format. Same as t48 but with ‘prtlincompmatrixelements = 1’.

Executable: optic
Keywords(s): optic
Topic(s): topic_Optic
Author(s): F. Goudreault

tests/v9/Input/t50.abi ¶

Preparatory run for the calculation of the Fan-Migdal self-energy C in diamond structure. Very rough 2x2x2 q-point grid (3 qpoints); low ecut.

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): G. Brunin, M. Giantomassi

tests/v9/Input/t51.abi ¶

Merge the DDB files produced in t50.abi

Executable: mrgddb
Keywords(s): DFPT, EPH, NC, mrgddb
Author(s): M. Giantomassi

tests/v9/Input/t52.abi ¶

Merge the DFPT POT files produced in t50.abi

Executable: mrgdv
Keywords(s): DFPT, EPH, NC, mrgdv
Author(s): M. Giantomassi

tests/v9/Input/t53.abi ¶

Calculation of the imaginary part of the Fan-Migdal self-energy matrix elements.

Executable: abinit
Keywords(s): DFPT, EPH, NC, RTA, abinit
Author(s): G. Brunin, M. Giantomassi

tests/v9/Input/t54.abi ¶

Calculation of the imaginary part of the Fan-Migdal self-energy matrix elements. Use of the tetrahedron method for the electron linewidth

Executable: abinit
Keywords(s): DFPT, EPH, NC, RTA, abinit
Author(s): G. Brunin, M. Giantomassi

tests/v9/Input/t55.abi ¶

Calculation of the imaginary part of the Fan-Migdal self-energy matrix elements. Use of the two-grids technique

Executable: abinit
Keywords(s): DFPT, EPH, NC, RTA, abinit
Author(s): G. Brunin, M. Giantomassi

tests/v9/Input/t56.abi ¶

Calculation of the imaginary part of the Fan-Migdal self-energy matrix elements. Test of the calculation of the Fermi level under different conditions

Executable: abinit
Keywords(s): DFPT, EPH, NC, RTA, abinit
Author(s): G. Brunin, M. Giantomassi

tests/v9/Input/t57.abi ¶

Calculation of the Fan-Migdal + Debye-Waller self-energy matrix elements.

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): M. Giantomassi

tests/v9/Input/t58.abi ¶

Merge the DDB files produced in t57.abi

Executable: mrgddb
Keywords(s): DFPT, EPH, NC, mrgddb
Author(s): M. Giantomassi

tests/v9/Input/t59.abi ¶

Merge the DFPT POT files produced in t57.abi

Executable: mrgdv
Keywords(s): DFPT, EPH, NC, mrgdv
Author(s): M. Giantomassi

tests/v9/Input/t60.abi ¶

Calculation of the Fan-Migdal self-energy matrix elements in LiF.

Executable: abinit
Keywords(s): DFPT, EPH, NC, RTA, abinit
Author(s): M. Giantomassi

tests/v9/Input/t61.abi ¶

Calculation of the imaginary part of the Fan-Migdal self-energy matrix elements.

Executable: abinit
Keywords(s): DFPT, EPH, NC, RTA, abinit
Author(s): M. Giantomassi

tests/v9/Input/t62.abi ¶

Calculation of the Fan-Migdal + Debye-Waller self-energy matrix elements.

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): O. Nadeau

tests/v9/Input/t63.abi ¶

Merge the DDB files produced in t62.abi

Executable: mrgddb
Keywords(s): DFPT, EPH, NC, mrgddb
Author(s): O. Nadeau

tests/v9/Input/t64.abi ¶

Merge the DFPT POT files produced in t62.abi

Executable: mrgdv
Keywords(s): DFPT, EPH, NC, mrgdv
Author(s): O. Nadeau

tests/v9/Input/t65.abi ¶

Calculation of conductivity in metals, including the IBTE solver.

Executable: abinit
Keywords(s): DFPT, EPH, IBTE, NC, RTA, abinit
Author(s): O. Nadeau

tests/v9/Input/t66.abi ¶

CaO polaron effective mass along different direction: 100,110,111. Frohlich ZPR is also computed. Method available only for cubic materials.

Executable: abinit
Keywords(s): DFPT, EPH, NC, abinit
Author(s): B. Guster

tests/v9/Input/t67.abi ¶

Test whether one can read a DDB with the dynamical quadrupole section that is not the last block. The order of the blocks indeed depend on the list of files passed to mrgddb and the internal implementation should not assume any particular order

Executable: anaddb
Keywords(s): LONGWAVE, anaddb
Author(s): M. Giantomassi

tests/v9/Input/t71.abi ¶

Quick test on AlAs (PAW) to check that different nloc_alg options give the correct energy. Case istwfk=1.

Executable: abinit
Keywords(s): PAW, abinit
Author(s): L. Baguet

tests/v9/Input/t72.abi ¶

Quick test on AlAs (PAW) to check that different nloc_alg options give the correct energy. Case istwfk>=2.

Executable: abinit
Keywords(s): PAW, abinit
Author(s): L. Baguet

tests/v9/Input/t73.abi ¶

Quick test on AlAs (PAW) to check that different cprj_update_lvl options give the correct energy. Compute forces and stress at the end of the run.

Executable: abinit
Keywords(s): PAW, abinit
Author(s): L. Baguet

tests/v9/Input/t74.abi ¶

Quick test on AlAs (PAW) to check that different cprj_update_lvl options give the correct energy. Compute forces at every iteration, compute stress at the end of the run.

Executable: abinit
Keywords(s): PAW, abinit
Author(s): L. Baguet

tests/v9/Input/t75.abi ¶

LiH molecule in a big box

Executable: abinit
Keywords(s): abinit
Author(s): M. Royo

tests/v9/Input/t76.abi ¶

Tests various usepawu on Fe. usepaw=X should give the same result than usepawu=-X.

Executable: abinit
Keywords(s): DFTU, PAW, abinit
Topic(s): topic_DFT+U
Author(s): L. Baguet

tests/v9/Input/t77.abi ¶

Tests various usepawu on Fe. usepaw=X should give the same result than usepawu=-X.

Executable: abinit
Keywords(s): DFTU, PAW, abinit
Topic(s): topic_DFT+U
Author(s): L. Baguet

tests/v9/Input/t78.abi ¶

Tests various usepawu on Fe. usepaw=X should give the same result than usepawu=-X.

Executable: abinit
Keywords(s): DFTU, PAW, abinit
Topic(s): topic_DFT+U
Author(s): L. Baguet

tests/v9/Input/t79.abi ¶

NiO: 2 Ni and 2 O atoms in an fcc supercell. Different versions of PAW+U formalism are tested. Negative values of usepawu should give exactly the same results as with positive values. Cut-off and k-points are unrealistic.

Executable: abinit
Keywords(s): DFTU, PAW, abinit
Topic(s): topic_DFT+U, topic_spinpolarisation
Author(s): L. Baguet

tests/v9/Input/t81.abi ¶

This is to test the spin_init_state 3 option for spin dynamics in Multibinit. The initial spin state is set using three variables spin_init_*. Disabled on nag@abiref because integer overflow (-C=intovf option of NAG compiler) is detected, which is needed by the random number generator. The random number generator in in 28_numeric_noabirule/m_random_xoroshiro128plus.F90

Executable: multibinit
Keywords(s): Effective potential, multibinit, spinpot
Author(s): X. He

tests/v9/Input/t82.abi ¶

read xml and run spin dynamics. This is to test the spin_damping option. Disabled on nag@abiref because integer overflow (-C=intovf option of NAG compiler) is detected, which is needed by the random number generator. The random number generator in in 28_numeric_noabirule/m_random_xoroshiro128plus.F90

Executable: multibinit
Keywords(s): Effective potential, multibinit, spinpot
Author(s): X. He

tests/v9/Input/t83.abi ¶

Read netcdf and run lattice dynamics using Langevin NVT (dynamics=102) need to run multibinit –F03 to use the new implementation. Disabled on nag@abiref because integer overflow (-C=intovf option of NAG compiler) is detected, which is needed by the random number generator. The random number generator is in 28_numeric_noabirule/m_random_xoroshiro128plus.F90

Executable: multibinit
Keywords(s): Effective potential, multibinit, spinpot
Author(s): X. He

tests/v9/Input/t84.abi ¶

Read netcdf and run lattice dynamics using Berendsen NVT (dynamics=103) Disabled on nag@abiref because integer overflow (-C=intovf option of NAG compiler) is detected, which is needed by the random number generator. The random number generator in in 28_numeric_noabirule/m_random_xoroshiro128plus.F90

Executable: multibinit
Keywords(s): Effective potential, lattpot, multibinit
Author(s): X. He

tests/v9/Input/t85.abi ¶

Read netcdf and run lattice dynamics using Velocity Verlet NVE (dynamics=101) Disabled on nag@abiref because integer overflow (-C=intovf option of NAG compiler) is detected, which is needed by the random number generator. The random number generator is in 28_numeric_noabirule/m_random_xoroshiro128plus.F90

Executable: multibinit
Keywords(s): Effective potential, lattpot, multibinit
Author(s): X. He

tests/v9/Input/t86.abi ¶

read netcdf and run coupled spin lattice dynamics. Only Oiju terms activated (slc_coupling=0010) Disabled on nag@alps because integer overflow (-C=intovf option of NAG compiler) is detected, which is needed by the random number generator. The random number generator in in 28_numeric_noabirule/m_random_xoroshiro128plus.F90

Executable: multibinit
Keywords(s): Effective potential, lattpot, multibinit, spinpot
Author(s): X. He

tests/v9/Input/t87.abi ¶

read netcdf and run coupled spin lattice dynamics. Oiju terms and Tijuv terms are both activated. Disabled on nag@alps because integer overflow (-C=intovf option of NAG compiler) is detected, which is needed by the random number generator. The random number generator in in 28_numeric_noabirule/m_random_xoroshiro128plus.F90

Executable: multibinit
Keywords(s): Effective potential, lattpot, multibinit, spinpot
Author(s): X. He

tests/v9/Input/t88.abi ¶

Tests pawxcdev and usepawu together. LDA. Similar to v9/78.

Executable: abinit
Keywords(s): DFTU, PAW, abinit
Topic(s): topic_DFT+U
Author(s): L. Baguet

tests/v9/Input/t89.abi ¶

Tests pawxcdev and usepawu together. GGA. Note that usepawu/=4 and pawxcdev=0 is not implemented. Similar to v9/78.

Executable: abinit
Keywords(s): DFTU, PAW, abinit
Topic(s): topic_DFT+U
Author(s): L. Baguet

tests/v9/Input/t90.abi ¶

Test the 0D and 2D Coulomb cut-off functionality in the ground state for graphene.

Executable: abinit
Keywords(s): abinit
Author(s): B. Guster

tests/v9/Input/t91.abi ¶

2 Silicon atoms, in a diamond structure. Test the computation of occopt 9.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_PAW
Author(s): Ch. Paillard

tests/v9/Input/t92.abi ¶

Check Extended FPMD routines with low number of bands for Aluminum FCC lattice at high temperature.

Executable: abinit
Keywords(s): WDM, abinit, dft, ext, extended, fermi, fpmd, gas, high, plasma, temperature
Topic(s): topic_ExtFPMD
Author(s): A. Blanchet

tests/v9/Input/t93.abi ¶

BCC iron, ferromagnetic, GGA, PAW. Conventional cell, frozen phonon along 1 1 1 Test collinear treatment as well as non-collinear, with different starting spinat

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_PAW
Author(s): X. Gonze

tests/v9/Input/t94.abi ¶

BCC iron, ferromagnetic, GGA, PAW. Test collinear treatment as well as non-collinear, with different starting spinat See test v9#41 for DFPT, with the same PAW atomic data, and same usexcnhat=0 (default). The total energy and stress change very little between all calculations. Good ! Note however that the SCF convergence is quite slow. Thus the good match was not obtained with the initial value of nstep 12 (now nstep 30). Also, note that the restart from a collinear calculation of a non-collinear calculation along z does not work well with getwfk alone (DS3). After tuning the test, the use of getden -1 has been tried (in addition to getwfk -1), and was observed to help significantly, although not being perfect as in DS2 or DS4. Also, the portability of the restart is rather poor. This warrants further investigation.

Executable: abinit
Keywords(s): PAW, abinit
Topic(s): topic_PAW
Author(s): X. Gonze

tests/v9/Input/t95.abi ¶

Copper atom isolated in a box, mGGA Norm conserving Tests the reading of the upf2 potential, and inputs related to the model core kinetic energy density, then their usage. nc_xccc_gspace 0 calculates model core contribution in real space, and is much cleaner (0 kinE and density outside NLCC radius) Density (+kinE) mixing works much better than potential mixing: in the vacuum the mGGA potential is very sensitive

Executable: abinit
Keywords(s): abinit, metaGGA
Topic(s): topic_xc
Author(s): M. Verstraete

vdwxc¶

tests/vdwxc/Input/t10.abi ¶

Argon FCC. Test the vdW-DFT-D2 (Grimme) semi-empirical potential.

Executable: abinit
Keywords(s): abinit
Topic(s): topic_vdw
Author(s): M. Torrent

wannier90¶

tests/wannier90/Input/t00.abi ¶

GaAs crystal with few bands. Very quick built-in test, to check that Wannier90 is installed.

Executable: abinit
Keywords(s): MINIMAL, abinit, wannier90

tests/wannier90/Input/t01.abi ¶

Gallium Arsenide, zinc-blende. 8 bands. prtwant=2 Should still be completed by the call to wannier90, and subsequent fldiff use…

Executable: abinit
Keywords(s): NC, abinit, wannier90
Topic(s): topic_Wannier

tests/wannier90/Input/t02.abi ¶

The same as in 01 but using PAW.

Executable: abinit
Keywords(s): PAW, abinit, wannier90
Topic(s): topic_Wannier

tests/wannier90/Input/t03.abi ¶

Cannot be executed in parallel (mlwfovl_qp) Si fcc, in primitive cell (2 atoms/cell) Test of self-consistent model GW (2 iterations) following Faleev et al., [PRL 93, 126406 (2004)] followed by construction of quasiparticle maximally-localized wannier functions [Hamann & Vanderbilt, arXiv:0810.3616v1 (cond-mat.mtrl-sci)]. Cutoffs are set for test- acceptable speed, and the results are poorly converged. The input file is sufficiently annotated to serve as a model. Note that well- converged GW calculations are extremely time consuming, and in general it is advisable to run the SCGW part separately on a parallel system, and then run a separate serial job modeled on the last dataset, substituting “irdwfk” and “irdqps” for “getwfk” and “getqps,” with appropriate links to the files produced in the serial run. Note that the _DEN file from the first dataset is also needed as input, although the discontinued “irdden” input variable is not needed or supported. Note that acceptable names for the secondary input file needed by the wannier90 library are wannier90.win, w90.win, abo_DSn_w90.win (ndtset

0) and abo_w90.win (ndtset=0), where abo is the 4^th line of the .files file and n is the wannier dataset.

Executable: abinit
Keywords(s): GW, abinit, wannier90
Topic(s): topic_Wannier
Author(s): D. Hamann