# GW calculation for C in the diamond structure
# Dataset 1: ground state calculation
# Dataset 2: calculation of the WFK file
# Dataset 3: calculation of the screening for two frequencies (will be used in t537)
# Dataset 3: calculation of the screening for six frequencies (will be used in t537)
#
ndtset 4
gwpara 2
enunit 1
symsigma 0
# Dataset1: usual self-consistent ground-state calculation
# Definition of the k-point grid
ngkpt1 4 4 4
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
tolvrs1 1.0d-10
# Dataset2: calculation of WFK file
# Definition of k-points
ngkpt2 2 2 2
nshiftk2 4
shiftk2 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
istwfk2 *1 # Option needed for Gamma
iscf2 -2 # Non self-consistent calculation
getden2 -1 # Read previous density file
nband2 20
tolwfr2 1.0d-10
# Dataset3: Calculation of the screening (epsilon^-1 matrix)
optdriver3 3 # Screening calculation
ngkpt3 2 2 2
nshiftk3 4
shiftk3 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
istwfk3 *1 # Option needed for Gamma
getwfk3 2 # Obtain WFK file from previous dataset
nband3 20 # Bands to be used in the screening calculation
ecuteps3 4.0 # Dimension of the screening matrix
inclvkb3 2
prtsuscep3 1
# Definition of k-points
optdriver4 4
gwcalctyp4 28
getscr4 -1
getwfk4 2
ngkpt4 2 2 2
nshiftk4 4
shiftk4 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
istwfk4 *1 # Option needed for Gamma
icutcoul4 3 # old deprecated value of icutcoul, only used for legacy
nband4 20 # Bands to be used in the Self-Energy calculation
ecuteps4 4.0
ecutsigx4 4.0 # Dimension of the G sum in Sigma_x
# (the dimension in Sigma_c is controlled by ecuteps)
nkptgw4 6 # number of k-point where to calculate the GW correction
kptgw4
-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
ecutwfn 8.0
# Definition of the SCF procedure
nstep 250 # 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.
#%%
#%% [setup]
#%% executable = abinit
#%% test_chain = t04.in, t05.in
#%% [files]
#%% files_to_test =
#%% t04.out, tolnlines = 5, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium
#%% psp_files = 6c.pspnc
#%% [shell]
#%% post_commands =
#%% ww_cp t04o_DS2_WFK t05i_DS1_WFK;
#%% ww_cp t04o_DS2_WFK t05i_DS2_WFK;
#%% ww_cp t04o_DS2_WFK t05i_DS3_WFK;
#%% ww_cp t04o_DS3_SCR t05i_DS1_SCR;
#%% ww_cp t04o_DS3_SCR t05i_DS3_SCR;
#%% ww_cp t04o_DS3_SUS t05i_DS2_SUS;
#%% ww_cp t04o_DS4_QPS t05i_DS3_QPS
#%% [paral_info]
#%% max_nprocs = 10
#%% [extra_info]
#%% authors = M. Giantomassi
#%% keywords = NC, GW
#%% description =
#%% Carbon in diamond structure. Chained GW calculation: The first run produces the WFK, 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).
#%%