ndtset 3
############
# Dataset 1
############
# SCF-GS run
nband1 8
iscf1 15
############
# Dataset 2
############
# Calculation of the screening (epsilon^-1 matrix)
optdriver2 3 # Screening calculation
getwfk2 -1 # Obtain WFK file from previous dataset
nband2 8 # Bands to be used in the screening calculation
ecuteps2 5 # Cut-off energy of the planewave set to represent the dielectric matrix. It is important to adjust this parameter.
nfreqim2 120 # Number of freqs (w') in Imag axis used in Gauss-Legendre quadrature integration of Sigma_c(iw) = G(iw,iw') W(iw') dw'
inclvkb2 0 # For some reason we need this to ensure INTEL and GNU compilers give the same result! WARNING!
gwrpacorr2 1 # Compute RPA correlation energy
gwgmcorr2 1 # Compute Galitskii-Migdal correlation energy
############
# Dataset 3
############
# Calculation of the Self-Energy matrix elements (GW corrections)
optdriver3 4 # Self-Energy calculation
gw1rdm 2 # Update 1-RDM with GW and use it to print DEN and WFK files, and for new FOCK matrix elements
x1rdm 0 # Use only exchange correction x1rdm=1 OR use also Sigma_c x1rdm=0
symsigma 0 # Sym. switched off for sigma
gwcalctyp 21 # Compute the linearized density as when doing self-consistent AC_GW
getwfk3 -2 # Obtain WFK file from dataset 1
getscr3 -1 # Obtain SCR file from previous dataset
nband3 8 # Bands to be used in the Self-Energy calculation
ecutsigx3 8.0
nomegasi3 40 # Number of freqs (w) in Imag axis used for Sigma_c(iw)
prtchkprdm3 1 # Print checkpoint files for each k-points
nkptgw3 6 # number of k-point where to calculate the GW correction
kptgw3 # k-points in reduced coordinates, read from output
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
bdgw3
1 8 # calculate GW corrections for bands from 1 to 8
1 8
1 8
1 8
1 8
1 8
# Data common to the three different datasets
# Definition of the unit cell: fcc
acell 3*5.00 # This is equivalent to 5.000 5.000 5.000
rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
0.5 0.0 0.5
0.5 0.5 0.0
# Definition of the atom types
ntypat 1 # There is only one type of atom
znucl 2 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Helium.
# Definition of the atoms
natom 1 # There is one atom
typat 1 # of type 1, that is, Helium.
xred # Reduced coordinate of atoms
0.5 0.5 0.5
# Definition of the k-point grid
ngkpt 2 2 2
nshiftk 4
shiftk 0.0 0.0 0.0 # These shifts will be the same for all grids
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
istwfk *1 # This is mandatory in all the GW steps.
# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 8.0 # Maximal kinetic energy cut-off, in Hartree
ixc 11
ixc_sigma 11
# Definition of the SCF procedure
nstep 20 # Maximal number of SCF cycles
toldfe 1.0d-6 # Will stop when this tolerance is achieved on total energy
diemac 12.0 # Although this is not mandatory, it is worth to
# precondition the SCF cycle. The model dielectric
# function used as the standard preconditioner
# is described in the "dielng" input variable section.
# Here, we follow the prescription for bulk silicon.
#
pp_dirpath "$ABI_PSPDIR"
pseudos "He-GGA.psp8"
#%%
#%% [setup]
#%% executable = abinit
#%% test_chain = t33.abi, t34.abi, t35.abi
#%% [files]
#%% files_to_test =
#%% t33.abo, tolnlines = 15, tolabs = 1.100e-03, tolrel = 3.000e-01
#%% [paral_info]
#%% max_nprocs = 8
#%% [shell]
#%% post_commands =
#%% ww_cp t33o_DS1_WFK t34i_DS1_WFK;
#%% ww_cp t33o_DS2_SCR t34i_DS1_SCR;
#%% ww_cp t33o_DS3_CHKP_RDM_1 t34i_DS1_CHKP_RDM_1;
#%% ww_cp t33o_DS3_CHKP_RDM_2 t34i_DS1_CHKP_RDM_2;
#%% ww_cp t33o_DS3_CHKP_RDM_5 t34i_DS1_CHKP_RDM_5;
#%% ww_cp t33o_DS1_WFK t35i_DS1_WFK;
#%% ww_cp t33o_DS2_SCR t35i_DS1_SCR;
#%% [extra_info]
#%% authors = M. Rodriguez-Mayorga
#%% keywords = NC, GW
#%% description =
#%% GW.at.KS density matrix test (Print new WFK and DEN files and compute energies)
#%%