# GW calculation for C in the diamond structure (reads SCR and SUSC files generated by t536)
# Dataset 1: Sigma calculation starting from SCR file.
# Dataset 2: Sigma calculation starting from SUSC file.
#
ndtset 3
gwpara 2
enunit 1
# Definition of k-points
ngkpt 2 2 2
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 *1 # Option needed for Gamma
optdriver 4 # Self-Energy calculation
symsigma 1
irdwfk 1 # Obtain WFK file from dataset 1
nband 20 # Bands to be used in the Self-Energy calculation
ecutwfn 8.0 # Planewaves to be used to represent the wavefunctions
ecuteps 4.0
ecutsigx 4.0 # Dimension of the G sum in Sigma_x
# (the dimension in Sigma_c is controlled by ecuteps)
gw_icutcoul 3 # old deprecated value of icutcoul, only used for legacy
# Dataset1: Calculation of the Self-Energy matrix elements (GW corrections)
irdscr1 1 # Read input SCR file.
# Dataset1: Calculation of the Self-Energy matrix elements (GW corrections)
irdsuscep2 1 # Read input SUSC file, then calculate e^{-1}
gwgamma2 1 # Construct TESTELECTRON W using ALDA TDDFT Kernel.
#Dataset3: QP-SCGW, read QPS file generated by t536
gwcalctyp3 28
symsigma3 0 # Cannot use symmetries.
irdscr3 1 # Read input SCR file.
irdqps3 1
nkptgw 6 # number of k-point where to calculate the GW correction
kptgw
-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
bdgw 1 8 # calculate GW corrections for bands from 4 to 5
1 8
1 8
1 8
1 8
1 8
# Definition of the unit cell: fcc
acell 3*6.7406530878521345 #Same parameters as Shiskin
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 6
# Definition of the atoms
natom 2 # There are two atoms
typat 1 1
xred # Reduced coordinate of atoms
0.0 0.0 0.0
0.25 0.25 0.25
# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 8.0 # Maximal kinetic energy cut-off, in Hartree
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosTM_pwteter/6c.pspnc"
#%%
#%% [setup]
#%% executable = abinit
#%% test_chain = t04.in, t05.in
#%% [files]
#%% files_to_test =
#%% t05.out, tolnlines = 10, tolabs = 1.1e-3, tolrel = 4.0e-2, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 6
#%% [extra_info]
#%% authors = M. Giantomassi
#%% keywords = GW, NC
#%% description =
#%% Carbon in diamond structure. Chained GW calculation: The first run produces the KSS, the SCR, the SUSC
#%% and the QPS file. These file are subsequently read and used in t537 using irdwfk, irdscr, irdsuscep and irdqps
#%% In the second dataset of t85, the screened interaction W is approximated using the test-electron
#%% expression with the TDDFT ALDA kernel (gwgamma==1).
#%%