# Calculation of the GW correction in Crystalline silicon (as usual) within PAW
# Dataset 1: ground state calculation
# Dataset 2: calculation of the kss file
# Dataset 3: calculation of the screening (epsilon^-1 matrix for W)
# Dataset 4: calculation of the Self-Energy matrix elements (GW corrections)
ndtset 5
pawprtvol 3
#timopt -1
#fftgw3 00
#ngfft3 16 16 16 # This is to improve portability since symmetries are preserved
# There's a problem somewhere in the logic of setmesh.F90 since
# the routine finds a much larger 24 24 24
ngkpt 4 4 4 # Density of k points
# Dataset1: usual self-consistent ground-state calculation
# Definition of the k-point grid
nshiftk1 4
shiftk1 0.5 0.5 0.5 # This grid is the most economical
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
prtden1 1 # Print out density
# valid for all GW datasets
# Definition of the shifts for the k-mesh
nshiftk 4
shiftk 0.0 0.0 0.0 # This grid contains the Gamma point
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
istwfk 19*1 # Option needed for Gamma
# Dataset2: calculation of WFK file
iscf2 -2 # Non self-consistent calculation
getden2 -1 # Read previous density file
nband2 25
# Dataset3: Calculation of the screening (epsilon^-1 matrix)
symchi3 1
awtr3 1
inclvkb3 0
optdriver3 3 # Screening calculation
getwfk3 -1 # Obtain KSS file from previous dataset
nband3 15 # Bands to be used in the screening calculation
ecuteps3 2.0 # Dimension of the screening matrix
ppmfrq3 16.7 eV # Imaginary frequency where to calculate the screening
# Dataset4: Calculation of the Self-Energy matrix elements (GW corrections)
symsigma4 1
optdriver4 4 # Self-Energy calculation
getwfk4 -2 # Obtain KSS file from dataset 1
getscr4 -1 # Obtain SCR file from previous dataset
nband4 25 # Bands to be used in the Self-Energy calculation
ecutsigx4 6.0 # Dimension of the G sum in Sigma_x
# (the dimension in Sigma_c is controlled by ecuteps)
nkptgw4 3 # number of k-point where to calculate the GW correction
kptgw4 # k-points
0.000 0.000 0.000 # (Gamma)
1/2 1/2 0.000 # X
1/2 0.0 0.000 # L
bdgw4 1 6 # calculate GW corrections for bands from 4 to 6 (initial guess)
1 6 # it will be changed in setup_sigma such that
1 6 # all the degenerate states are included.
icutcoul4 3 # old deprecated value of icutcoul, only used for legacy
# Dataset5: Calculation of the Self-Energy matrix elements
# (core contribution to Sigma is treated at the Hartree-Fock level)
symsigma5 1
optdriver5 4 # Self-Energy calculation
gw_sigxcore5 1 # The core contribution to sigma is approximated by the on-site Fock operator
# generated by atomic orbitals, CORE files generated by atompaw are needed)
getwfk5 2 # Obtain KSS file from dataset 1
getscr5 3 # Obtain SCR file from previous dataset
nband5 25 # Bands to be used in the Self-Energy calculation
ecutsigx5 6.0 # Dimension of the G sum in Sigma_x
# (the dimension in Sigma_c is controlled by ecuteps)
nkptgw5 3 # number of k-point where to calculate the GW correction
kptgw5 # k-points
0.000 0.000 0.000 # (Gamma)
1/2 1/2 0.000 # X
1/2 0.0 0.000 # L
bdgw5 1 6 # calculate GW corrections for bands from 4 to 6 (initial guess)
1 6 # it will be changed in setup_sigma such that
1 6 # all the degenerate states are included.
icutcoul5 3 # old deprecated value of icutcoul, only used for legacy
# Definition of the unit cell: fcc
acell 3*10.217 # This is equivalent to 10.217 10.217 10.217
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 14 # 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 Silicon.
# Definition of the atoms
natom 2 # There are two atoms
typat 1 1 # They both are of type 1, that is, Silicon.
xred # Reduced coordinate of atoms
0.0 0.0 0.0
0.25 0.25 0.25
#-0.125 -0.125 -0.125
# 0.125 0.125 0.125
# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 8.0 # Maximal kinetic energy cut-off, in Hartree
#ecutwfn 8.0
ecutwfn 14.0
pawecutdg 32.0
# Use only symmorphic operations
#symmorphi 0
# Definition of the SCF procedure
nstep 50 # Maximal number of SCF cycles
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.
tolwfr 1.0d-10
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t66.out, tolnlines = 15, tolabs = 1.010e-02, tolrel = 6.000e-03, fld_options = -medium
#%% psp_files = si_ps.736.lda
#%% [paral_info]
#%% max_nprocs = 10
#%% [extra_info]
#%% authors = M. Giantomassi
#%% keywords = GW, PAW
#%% description =
#%% Silicon
#%% One-shot GW calculations within the PAW formalism
#%% topics = GW
#%%