# Crystalline silicon calculation of the GW corrections.
# Using analytic continuation for Sigma
# Dataset 1: ground state calculation for 6 k-points in IBZ
# Dataset 2: calculation of the screening for imaginary freqs (20 purely imaginary)
# Dataset 3: calculation of the Self-Energy matrix elements with Analytic Continuation
# Dataset 4: calculation of the Self-Energy matrix elements with Analytic Continuation and low-rank approximation
#
ndtset 4
gwpara 2
gwcalctyp 1
ecut 12.0
#ecutwfn 5.0
ecutwfn 12.0
ecutsigx 3.0
ecuteps 3.0
# Definition of parameters for the calculation of the KSS file
nband1 55 # Number of (occ and empty) bands to be computed
nbdbuf1 5
tolwfr1 1.0d-10
# Calculation of the screening (epsilon^-1 matrix) with spectral method
optdriver2 3 # Screening calculation
getwfk2 1
symchi2 1
awtr2 1
inclvkb2 0
nband2 25
nfreqim2 20
# Calculation of the Self-Energy matrix elements (GW corrections)
optdriver3 4 # Self-Energy calculation
getwfk3 1
getscr3 2
nband3 25
nomegasi3 10 # No. of points for \Sigma(i\omega) sampled along the imaginary axis
omegasimax3 40.0 eV
# Calculation of the Self-Energy matrix elements (GW corrections)
optdriver4 4 # Self-Energy calculation
getwfk4 1
getscr4 2
nband4 25
nomegasi4 10 # No. of points for \Sigma(i\omega) sampled along the imaginary axis
omegasimax4 40.0 eV
gwaclowrank4 30 # Triggers the low-rank approximation with 30 eigenvectors (out of nwpeps=59)
nkptgw 2
kptgw
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
bdgw
1 7 # Enclose all the degenerate states.
1 7 # Enclose all the degenerate states.
# Data common to the three different datasets
# Definition of the unit cell: fcc
acell 3*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
znucl 14
# Definition of the atoms
natom 2
typat 1 1
xred
0.0 0.0 0.0
0.25 0.25 0.25
# Definition of the k-point grid
ngkpt 2 2 2
nshiftk 4
shiftk
0.0 0.0 0.0
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 SCF procedure
nstep 500 # Maximal number of SCF cycles
diemac 12.0
pp_dirpath "$ABI_PSPDIR"
pseudos "14si.psp"
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t32.out, tolnlines = 15, tolabs = 1.100e-03, tolrel = 3.000e-01
#%% [paral_info]
#%% max_nprocs = 8
#%% [extra_info]
#%% authors = F. Bruneval
#%% keywords = NC, GW
#%% description =
#%% Silicon
#%% One-shot GW with analytic continuation of Sigma(iw)
#%% convolution is performed on the imaginary axis = \int dz G(iw+iz) W(iz)
#%% low-rank approximation is used in the last dataset
#%%