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Test Suite

atompaw

tests/atompaw/Input/t01.in

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.in

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

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


tests/atompaw/Input/t03.in

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.GGA-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.in

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.in

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.in

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.in

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.in

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.in

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.in

  1. Galaborane molecule to test the HGH pseudo-potentials.

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


tests/bigdft/Input/t06.in

Water molecule in a big box

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


tests/bigdft/Input/t07.in

Graphene. Test wavelet run on surface

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


tests/bigdft/Input/t09.in

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.in

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.in

Si single atom with fractional occupation.

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


tests/bigdft/Input/t12.in

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.in

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/t16.in

CO molecule to test the ETSF writing of wavefunctions (need compilation with –enable-bigdft).

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


tests/bigdft/Input/t17.in

CO molecule to test the ETSF restart on wavefunctions, without wavefunction reformating (same parameters, still need compilation with –enable-bigdft).

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


tests/bigdft/Input/t18.in

CO molecule to test the ETSF restart inside several datasets, also test the reformating of wavelets after wvl_hgrid changed (need compilation with –enable-bigdft).

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


tests/bigdft/Input/t20.in

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.in

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.in

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.in

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.in

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.in

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/t33.in

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

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


tests/bigdft/Input/t34.in

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

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

bigdft_paral

tests/bigdft_paral/Input/t01.in

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.in

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.in

H atom within BigDFT

Executable: abinit
Keywords(s): abinit, bigdft


tests/built-in/Input/testin_etsf_io.in

Ca atom with PAW, writing a ETSF_IO wavefunction file.

Executable: abinit
Keywords(s): abinit


tests/built-in/Input/testin_fast.in

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

Executable: abinit
Keywords(s): NC, abinit


tests/built-in/Input/testin_libxc.in

Bi atom with PAW, GGA PBE from LibXC

Executable: abinit
Keywords(s): abinit


tests/built-in/Input/testin_v1.in

Yb cristal, self-consistent

Executable: abinit
Keywords(s): NC, abinit


tests/built-in/Input/testin_v5.in

HBe molecule, spin-polarized, determination of forces

Executable: abinit
Keywords(s): NC, abinit


tests/built-in/Input/testin_wannier90.in

GaAs crystal with few bands.

Executable: abinit
Keywords(s): abinit, bigdft

etsf_io

tests/etsf_io/Input/t00.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

H2 diatomic molecule, static, to check accurate forces.

Executable: abinit
Keywords(s): abinit


tests/fast/Input/t03.in

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.in

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

Executable: abinit
Keywords(s): abinit


tests/fast/Input/t05.in

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

Executable: abinit
Keywords(s): abinit


tests/fast/Input/t06.in

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

Executable: abinit
Keywords(s): abinit


tests/fast/Input/t07.in

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.in

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.in

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.in

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

Executable: abinit
Keywords(s): abinit


tests/fast/Input/t12.in

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

Executable: abinit
Keywords(s): abinit


tests/fast/Input/t14.in

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

Executable: abinit
Keywords(s): abinit


tests/fast/Input/t16.in

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

Executable: abinit
Keywords(s): abinit


tests/fast/Input/t17.in

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

Executable: abinit
Keywords(s): abinit


tests/fast/Input/t19.in

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.in

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

Executable: abinit
Keywords(s): abinit


tests/fast/Input/t21.in

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

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


tests/fast/Input/t23.in

  1. 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.in

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

Executable: abinit
Keywords(s): abinit


tests/fast/Input/t25.in

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

Executable: abinit
Keywords(s): abinit


tests/fast/Input/t26.in

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

Executable: abinit
Keywords(s): abinit


tests/fast/Input/t27.in

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.in

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

Executable: abinit
Keywords(s): abinit


tests/fast/Input/t29.in

move with natfix. Output also GEO files

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


tests/fast/Input/t30.in

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.in

GaAs phonons calculation - norm-conserving psp Test the automatic detection of the GPU and the automatic setting of use_gpu_cuda keyword according to the requested calculation. Ground-states calculations should be run with use_gpu_cuda activated (except if set to 0 in input file) while response fonction calculations should be run with use_gpu_cuda deactivated (at present : ABINIT v7.0).

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


tests/gpu/Input/t02.in

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

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


tests/gpu/Input/t03.in

NiO - LDA+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): LDAU, PAW, abinit
Author(s): M. Torrent


tests/gpu/Input/t04.in

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.in

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

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

libxc

tests/libxc/Input/t00.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

Isolated Carbon atom Test the Becke-Johnson mGGA functional, generating directly XC potentials. Convergence parameters are quite high, and the test is reasonably portable.

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


tests/libxc/Input/t09.in

Diamond. Test the mGGA functional from Tran and Blaha (correction to Becke-Johnson).

Executable: abinit
Keywords(s): abinit


tests/libxc/Input/t10.in

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.in

Isolated Carbon atom Test the mGGA functionals generating directly XC potentials. 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.in

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.in

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.in

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.in

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.in

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/t41.in

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.in

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.in

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.in

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.in

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.in

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

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


tests/libxc/Input/t52.in

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


tests/libxc/Input/t53.in

Test of HSE06 in PAW

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


tests/libxc/Input/t67.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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 differns 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.in

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.in

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.in

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

Executable: abinit
Keywords(s): NC, abinit


tests/mpiio/Input/t21.in

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.in

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.in

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test the triple parallelisation. We cannot check the distribution npband*npfft*npkpt=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*npkpt=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.in

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test the triple parallelisation. We cannot check the distribution npband*npfft*npkpt=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*npkpt=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.in

C-diamond, Bulk, 2 atoms, with PAW. Test the IO routines with paral_kgb in [1, 0] and different combinations of parameters (npfft, npband, npkpt). 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.in

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, npkpt). 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.in

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.in

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.in

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.in

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

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


tests/mpiio/Input/t62.in

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.in

GaAs linear response with NC. Test the parallelisation on perturbations

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


tests/mpiio/Input/t99.in

NiO with 4 atoms in DMFT low cutoff, low number of k-points DMFT with hubbard I tested with self-consistency over density Test of paral_kgb with DMFT

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

paral

tests/paral/Input/t01.in

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

Executable: abinit
Keywords(s): NC, abinit


tests/paral/Input/t02.in

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

Executable: abinit
Keywords(s): NC, abinit


tests/paral/Input/t03.in

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.in

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.in

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.in

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.in

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.in

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/t21.in

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.in

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.in

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test the triple parallelisation. We cannot check the distribution npband*npfft*npkpt=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*npkpt=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.in

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test the triple parallelisation. We cannot check the distribution npband*npfft*npkpt=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*npkpt=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.in

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. Same of test R:test the automatic parallelisation

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


tests/paral/Input/t27.in

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.in

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.in

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.in

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.in

Test for input variable slk_rankpp

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


tests/paral/Input/t41.in

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/t51.in

FCC Al metallic; 10 special points

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


tests/paral/Input/t52.in

FCC Al; non-selfconsistent computation of wavefunctions

Executable: abinit
Keywords(s): NC, abinit


tests/paral/Input/t53.in

FCC Al metallic; 10 phonon at ¼ ⅛ ⅛

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


tests/paral/Input/t54.in

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.in

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.in

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.in

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.in

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, NC, abinit


tests/paral/Input/t60.in

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.out

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


tests/paral/Input/t62.in

Test paral_kgb 0 eigensolver and IO routines with idle processors.

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


tests/paral/Input/t71.in

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.in

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.in

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.in

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.in

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.in

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.in

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/t80.in

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.in

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.in

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/t83.in

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/t91.in

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.in

Test CT-QMC parallelism

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


tests/paral/Input/t93.in

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.in

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.in

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.in

reed ddb and generate effective potential in XML file

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


tests/paral/Input/t97.in

read xml and generate effective potential in XML file

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


tests/paral/Input/t98.in

read xml and generate effective potential in XML file

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


tests/paral/Input/t99.in

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.in

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.in

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.in

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.in

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.in

Bulk silicon, in the diamond structure

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


tests/psml/Input/t06.in

Bulk iron, with and without spin-polarization

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


tests/psml/Input/t07.in

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.in

Total energy vs. cell size for bulk FCC aluminium

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


tests/psml/Input/t09.in

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.in

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.in

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.in

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.in

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.in

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.in

  1. 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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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

tutomultibinit

tests/tutomultibinit/Input/tmulti1_1.in

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.in

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.in

read xml file and run a molecular dynamics

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

tutoparal

tests/tutoparal/Input/tdfpt_03.in

BaTiO3 linear response calculation

Executable: abinit
Keywords(s): NC, abinit


tests/tutoparal/Input/tdfpt_04.in

BaTiO3 linear response calculation

Executable: abinit
Keywords(s): NC, abinit


tests/tutoparal/Input/tgspw_01.in

Gold with one vacancy (107 atoms of gold).

Executable: abinit
Keywords(s): abinit
Author(s): F. Bottin


tests/tutoparal/Input/tgspw_02.in

Executable: abinit
Keywords(s): abinit
Author(s): F. Bottin


tests/tutoparal/Input/tgspw_03.in

Executable: abinit
Keywords(s): abinit
Author(s): F. Bottin


tests/tutoparal/Input/tmbt_1.in

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

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


tests/tutoparal/Input/tmbt_2.in

GW calculation for crystalline alpha-quartz. Screening calculation

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


tests/tutoparal/Input/tmbt_3.in

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

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


tests/tutoparal/Input/tmbt_4.in

GW calculation for crystalline alpha-quartz. Sigma calculation

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


tests/tutoparal/Input/tstring_01.in

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

Executable: abinit
Keywords(s): abinit

tutoplugs

tests/tutoplugs/Input/tw90_1.in

Test interface with Wannier90 (NC pseudos)

Executable: abinit
Keywords(s): abinit


tests/tutoplugs/Input/tw90_2.in

Test interface with Wannier90 (PAW calculation)

Executable: abinit
Keywords(s): PAW, abinit


tests/tutoplugs/Input/tw90_3.in

Silane SiH4. Generation of Wannier functions via Wannier90 code.

Executable: abinit
Keywords(s): NC, abinit


tests/tutoplugs/Input/tw90_4.in

Test Wannier90 interface with NC pseudos

Executable: abinit
Keywords(s): NC, abinit

tutorespfn

tests/tutorespfn/Input/tdepes_1.in

Temperature dependence calculation of diamond.

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


tests/tutorespfn/Input/tdepes_2.in

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

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


tests/tutorespfn/Input/tdepes_3.in

Temperature dependence calculation of diamond.

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


tests/tutorespfn/Input/tdepes_4.in

Temperature dependence calculation of diamond.

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


tests/tutorespfn/Input/telast_1.in

AlAs in hypothetical wurzite (hexagonal) structure Structural optimization run

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


tests/tutorespfn/Input/telast_2.in

AlAs 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.in

The input file for the anaddb code

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


tests/tutorespfn/Input/telast_4.in

AlAs 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.in

AlAs 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.in

Al fcc metal - elastic constant calculation

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


tests/tutorespfn/Input/teph_1.in

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, NC, abinit
Author(s): M. Verstraete


tests/tutorespfn/Input/teph_2.in

Input file for anaddb

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


tests/tutorespfn/Input/teph_3.in

Input file for mrggkk

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


tests/tutorespfn/Input/teph_4.in

anaddb input file for electron-phonon calculation.

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


tests/tutorespfn/Input/teph_5.in

anaddb Input file for electron-phonon calculations.

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


tests/tutorespfn/Input/teph_6.in

anaddb input file for electron phonon calculations.

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


tests/tutorespfn/Input/tffield_1.in

Finite difference calculation of the Born effective charges of AlAs

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


tests/tutorespfn/Input/tffield_2.in

Linear response calculation for AlAs Perturbation: atomic displacements & strains Finite difference calculation of the ddk

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


tests/tutorespfn/Input/tffield_3.in

Anaddb input file.

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


tests/tutorespfn/Input/tffield_4.in

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

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


tests/tutorespfn/Input/tffield_5.in

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

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


tests/tutorespfn/Input/tffield_6.in

Finite electric field calculation of alas at clamped atomic positions

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


tests/tutorespfn/Input/tnlo_1.in

Structural optimisation

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


tests/tutorespfn/Input/tnlo_10.in

Linear and nonlinear response calculation for AlAs Perturbations: electric fields & atomic displacements adapted for single data set mode by JWZ, 05.05.2011

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


tests/tutorespfn/Input/tnlo_11.in

Linear and nonlinear response calculation for AlAs Perturbations: electric fields & atomic displacements adapted for single data set mode by JWZ, 05.05.2011

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


tests/tutorespfn/Input/tnlo_2.in

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

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


tests/tutorespfn/Input/tnlo_3.in

Linear response calculation for AlAs Perturbation: strain

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


tests/tutorespfn/Input/tnlo_4.in

Anaddb Input file

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


tests/tutorespfn/Input/tnlo_5.in

anaddb input file.

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


tests/tutorespfn/Input/tnlo_6.in

Finite difference calculation of d chi / d tau of AlAs

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


tests/tutorespfn/Input/tnlo_7.in

Linear and nonlinear response calculation for AlAs Perturbations: electric fields & atomic displacements adapted for single data set mode by JWZ, 05.05.2011

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


tests/tutorespfn/Input/tnlo_8.in

Linear and nonlinear response calculation for AlAs Perturbations: electric fields & atomic displacements adapted for single data set mode by JWZ, 05.05.2011

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


tests/tutorespfn/Input/tnlo_9.in

Linear and nonlinear response calculation for AlAs Perturbations: electric fields & atomic displacements adapted for single data set mode by JWZ, 05.05.2011

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


tests/tutorespfn/Input/toptic_1.in

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.in

Input file for optic code.

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


tests/tutorespfn/Input/toptic_3.in

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.in

Input file for optic code.

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


tests/tutorespfn/Input/trf1_1.in

Crystalline AlAs : computation of the total energy

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


tests/tutorespfn/Input/trf1_2.in

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.in

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.in

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.in

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.in

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.in

Crystalline AlAs : computation of the phonon spectrum

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


tests/tutorespfn/Input/trf2_2.in

Crystalline AlAs : computation of the set of q point needed for the Fourier interpolation

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


tests/tutorespfn/Input/trf2_3.in

Input file for anaddb

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


tests/tutorespfn/Input/trf2_4.in

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

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


tests/tutorespfn/Input/trf2_5.in

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

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


tests/tutorespfn/Input/trf2_6.in

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

Executable: band2eps
Keywords(s): band2eps
Author(s): X. Gonze


tests/tutorespfn/Input/trf2_7.in

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

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

tutorial

tests/tutorial/Input/tbase1_1.in

H2 molecule in a big box

Executable: abinit
Keywords(s): abinit


tests/tutorial/Input/tbase1_2.in

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


tests/tutorial/Input/tbase1_3.in

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

Executable: abinit
Keywords(s): abinit


tests/tutorial/Input/tbase1_4.in

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

Executable: abinit
Keywords(s): abinit


tests/tutorial/Input/tbase1_5.in

H atom in a big box Same file as t11.in, 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


tests/tutorial/Input/tbase2_1.in

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


tests/tutorial/Input/tbase2_2.in

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


tests/tutorial/Input/tbase2_3.in

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


tests/tutorial/Input/tbase2_4.in

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


tests/tutorial/Input/tbase2_5.in

H2 molecule in a big box Like t24.in, except that GGA is used instead of LDA.

Executable: abinit
Keywords(s): abinit


tests/tutorial/Input/tbase3_1.in

Crystalline silicon: computation of the total energy

Executable: abinit
Keywords(s): abinit


tests/tutorial/Input/tbase3_2.in

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.in

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.in

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.in

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.in

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.in

Crystalline aluminum : optimization of the lattice parameter Convergence with respect to k points.

Executable: abinit
Keywords(s): abinit


tests/tutorial/Input/tbase4_3.in

Crystalline aluminum : computation of the total energy Convergence with respect to k points

Executable: abinit
Keywords(s): abinit


tests/tutorial/Input/tbase4_4.in

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.in

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

Executable: abinit
Keywords(s): abinit


tests/tutorial/Input/tbase4_6.in

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.in

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.in

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.in

Lead crystal. Parallelism over k-points

Executable: abinit
Keywords(s): NC, abinit


tests/tutorial/Input/tbasepar_2.in

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.in

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.in

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.in

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.in

Crystalline silicon BS run: convergence in ecuteps

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


tests/tutorial/Input/tdftu_1.in

first run of the DFT+U tutorial

Executable: abinit
Keywords(s): LDAU, abinit


tests/tutorial/Input/tdftu_2.in

second run of the DFT+U tutorial

Executable: abinit
Keywords(s): LDAU, abinit


tests/tutorial/Input/tdftu_3.in

third run of the DFT+U tutorial

Executable: abinit
Keywords(s): LDAU, abinit


tests/tutorial/Input/tdftu_4.in

Fourth run of the DFT+U tutorial

Executable: abinit
Keywords(s): LDAU, abinit


tests/tutorial/Input/tfold2bloch_1.in

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


tests/tutorial/Input/tfold2bloch_2.in

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.in

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

Executable: abinit
Keywords(s): GW, abinit


tests/tutorial/Input/tgw1_2.in

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


tests/tutorial/Input/tgw1_3.in

Crystalline silicon Calculation of the GW corrections

Executable: abinit
Keywords(s): GW, abinit


tests/tutorial/Input/tgw1_4.in

Crystalline silicon Calculation of the GW corrections

Executable: abinit
Keywords(s): GW, abinit


tests/tutorial/Input/tgw1_5.in

Crystalline silicon Calculation of the GW corrections

Executable: abinit
Keywords(s): GW, abinit


tests/tutorial/Input/tgw1_6.in

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


tests/tutorial/Input/tgw2_1.in

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.in

Crystalline aluminum: create the screening file

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


tests/tutorial/Input/tgw2_3.in

Crystalline aluminum: calculation of the quasi-particle Fermi energy

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


tests/tutorial/Input/tgw2_4.in

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/tnuc_1.in

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


tests/tutorial/Input/tnuc_2.in

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


tests/tutorial/Input/tnuc_3.in

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


tests/tutorial/Input/tpaw1_1.in

Input for PAW1 tutorial Diamond at experimental volume

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


tests/tutorial/Input/tpaw1_2.in

Input for PAW1 tutorial Diamond at experimental volume

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


tests/tutorial/Input/tpaw1_3.in

Input for PAW1 tutorial Diamond at experimental volume

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


tests/tutorial/Input/tpaw1_4.in

Input for PAW1 tutorial Diamond at experimental volume

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


tests/tutorial/Input/tpaw1_5.in

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.in

Nickel ferromagnetic fcc structure for testing ecut convergence

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


tests/tutorial/Input/tpaw2_2.in

Nickel ferromagnetic fcc structure for testing ecut convergence

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


tests/tutorial/Input/tpositron_1.in

First step of the tutorial on electron-positron annihilation

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


tests/tutorial/Input/tpositron_2.in

Second step of the tutorial on electron-positron annihilation

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


tests/tutorial/Input/tpositron_3.in

Third step of the tutorial on electron-positron annihilation

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


tests/tutorial/Input/tpositron_4.in

Fourth step of the tutorial on electron-positron annihilation

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


tests/tutorial/Input/tpositron_5.in

Fifth step of the tutorial on electron-positron annihilation

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


tests/tutorial/Input/tpositron_6.in

Sixth step (part 1) of the tutorial on electron-positron annihilation

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


tests/tutorial/Input/tpositron_7.in

Sixth step (part 2) of the tutorial on electron-positron annihilation

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


tests/tutorial/Input/tspin_1.in

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.in

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.in

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


tests/tutorial/Input/tspin_5.in

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

Executable: abinit
Keywords(s): NC, abinit


tests/tutorial/Input/tspin_6.in

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

Executable: abinit
Keywords(s): abinit


tests/tutorial/Input/ttddft_1.in

N2 system. Excited state computation, using LDA/TDLDA

Executable: abinit
Keywords(s): TDDFT, abinit


tests/tutorial/Input/tudet_1.in

Fe bcc 2 atomic supercell - ferromag.- PAW DJA 2010 & MT 2009 Prelimirary step for test v5#39 (macro_uj) and v5#40 (testirdden)

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


tests/tutorial/Input/tudet_2.in

Fe bcc structure - ferromagnetic PAW determine U from change of occupation on atoms upon potential shift on atom 1

Executable: abinit
Keywords(s): LDAU, PAW, abinit
Author(s): D.J. Adams


tests/tutorial/Input/tudet_3.in

input for ujdet, cut it using ‘sed -n “/MARK/, /MARK/p” abi.out > ujdet.in ‘-------

Executable: ujdet
Keywords(s): LDAU, PAW, ujdet
Author(s): D.J. Adams

unitary

tests/unitary/Input/tfftfftw3_01.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

Test SG2002 MPI-FFT library with ndat=1.

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


tests/unitary/Input/tfftsg_06.in

Test SG2002 MPI-FFT library with ndat=3.

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


tests/unitary/Input/tfourdp_01.in

Test fourdp with 1 thread and ndat=1

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


tests/unitary/Input/tfourdp_02.in

Test fourdp up to 4 threads (ndat=1)

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


tests/unitary/Input/tfourwf_01.in

Test fourwf with 1 thread, ndat=1 and istwfk = 1

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


tests/unitary/Input/tfourwf_02.in

Test fourwf with 1 thread, ndat=1 and istwfk = 2

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


tests/unitary/Input/tfourwf_03.in

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.in

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.in

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.in

Test fourwf with ndat=1 and istwfk = 2

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


tests/unitary/Input/tfourwf_07.in

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.in

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.in

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.in

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.in

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.in

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.in

Test fourwf with ndat=1 and istwfk = 9 TODO: 411, 412 are buggy

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

v1

tests/v1/Input/t00.in

Yb cristal, self-consistent Very quick built-in test, to check that ABINIT works.

Executable: abinit
Keywords(s): NC, abinit


tests/v1/Input/t01.in

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.in

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.in

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.in

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.in

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.in

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.in

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


tests/v1/Input/t08.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

Isolated tin atom, with 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.in

Isolated tin atom, with 50sn.psphgh 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.in

Isolated carbon atom, with 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.in

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.in

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.in

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.in

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.in

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 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.in

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 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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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 8th 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.in

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.in

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.in

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.in

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.in

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.in

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.in

Same as test 57, but with mkmem=0.

Executable: abinit
Keywords(s): NC, abinit


tests/v1/Input/t59.in

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.in

Test multi-dataset mode. H2 molecule in a box (psp 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.in

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.in

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.in

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.in

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.in

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.in

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.in

Compute an optimal densty parameter for N. Atomic computation, using multi-dataset mode.

Executable: abinit
Keywords(s): NC, abinit


tests/v1/Input/t68.in

Compute an optimal densty parameter for N2. Molecular computation, using multi-dataset mode.

Executable: abinit
Keywords(s): NC, abinit


tests/v1/Input/t69.in

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.in

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.in

Same as test 57, but with iprcel=55 (RPA dielectric matrix)

Executable: abinit
Keywords(s): NC, abinit


tests/v1/Input/t72.in

Same as test 57, but with ixc=1, and iprcel=65 (electronic dielectric matrix)

Executable: abinit
Keywords(s): NC, abinit


tests/v1/Input/t73.in

Same as test 57, but with ixc=7, and iprcel=65 (electronic dielectric matrix)

Executable: abinit
Keywords(s): NC, abinit


tests/v1/Input/t74.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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


tests/v1/Input/t97.in

8-atom Si cube, fixed geometry, with a large cut-off. The exit file is created. The job should stop after having initialized the wavefunctions.

Executable: abinit
Keywords(s): NC, abinit


tests/v1/Input/t98.in

8-atom Si cube, fixed geometry, with a large cut-off. A CPU time limit of 20 sec is required. The whole job would be 200 sec on a PPro at 200 MHz. Afterwards, the job is restarted in run 99.

Executable: abinit
Keywords(s): NC, abinit


tests/v1/Input/t99.in

Same job as 98, starting from the wavefunctions that were generated then.

Executable: abinit
Keywords(s): NC, abinit

v2

tests/v2/Input/t01.in

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.in

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.in

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, NC, abinit


tests/v2/Input/t04.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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): mrgddb


tests/v2/Input/t15.in

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): anaddb
Topic(s): topic_PhononBands, topic_Phonons, topic_Temperature


tests/v2/Input/t16.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

Combines the DDBs of test 26.

Executable: mrgddb
Keywords(s): mrgddb


tests/v2/Input/t28.in

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.in

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.in

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.in

mrgddb input file.

Executable: mrgddb
Keywords(s): mrgddb


tests/v2/Input/t32.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

(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.in

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.in

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.in

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.in

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.in

Si in diamond structure. 2 k points, low ecut. Output the SCF density, then partial densities that correspond to the 1st, 2nd, 3rd and 4th valence bands, then the density that corresponds to the 1st 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.in

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.in

Si2 molecule, static, spin-polarized. Same system as test 17 of fast, except lower ecut. Test ionmov=6 (Verlet) as well as ionmov=7. Cannote 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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

Space group number 139 : elongated aluminum, BCT

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


tests/v2/Input/t61.in

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.in

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.in

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.in

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.in

2D centered lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit


tests/v2/Input/t66.in

2D oblique lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit


tests/v2/Input/t67.in

3D cP lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit


tests/v2/Input/t68.in

3D cF lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit


tests/v2/Input/t69.in

3D cI lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit


tests/v2/Input/t70.in

3D tP lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit


tests/v2/Input/t71.in

3D tI lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit


tests/v2/Input/t72.in

3D hR lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit


tests/v2/Input/t73.in

3D hP lattice: test the sets of k points generated automatically

Executable: abinit
Keywords(s): abinit


tests/v2/Input/t74.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

H diatomic molecule in the antiferromagnetic regime. Different data sets. Test Shubnikov symmetries.

Executable: abinit
Keywords(s): abinit


tests/v3/Input/t21.in

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.in

Test different ways to obtain the NiO antiferromagnetic structure

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


tests/v3/Input/t23.in

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.in

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.in

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.in

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.in

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.in

H based fake crystals. Test the generation and recognition of the trigonal and hexagonal space groups, from spgroup 143 to 194.

Executable: abinit
Keywords(s): abinit


tests/v3/Input/t29.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

No description available

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


tests/v3/Input/t45.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

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.in

(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.in

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.in

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.in

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.in

Diamond Si in an orthorhombic cell, in preparation of cut3d analysis, see test 59.

Executable: abinit
Keywords(s): NC, abinit
Author(s): JF. Briere