# Isolated H chain: GW calculation with cutoff in the Coulomb interaction.
ndtset 5
gwpara 2
# Dataset 1: WFK generation
nband1 20
tolwfr1 1.0d-6
# Dataset 2: screening calculation
optdriver2 3
getwfk2 -1
ecutwfn2 6.0
ecuteps2 3.0
nband2 20
gw_nqlwl2 1
gw_qlwl2 0.0 0.0 0.00001 # Small q point used for the optical limit of heads and wings
inclvkb2 2
prtsuscep2 1 # _SUSC file will be produced
# Dataset 3: Sigma calculation with "true" Coulomb interaction.
optdriver3 4
getwfk3 1
nband3 20
getscr3 2 # SCR file is always obtained using the "true" Coulomb interaction.
ecutwfn3 6.0
ecutsigx3 3.0
gw_icutcoul3 3 # old deprecated value of icutcoul, only used for legacy
# Dataset 4: Sigma calculation with a cutoff in Vcoul (Beigi's method)
optdriver4 4
getwfk4 1
nband4 20
getsuscep4 2 # Get SUSC file from dataset 2, new screening is calculated with the modified Coulombian
gw_icutcoul4 1 # Cylindrical cutoff
vcutgeo4 0.0 0.0 1.0 # Beigi's method (infinite cylinder along z, cutoff region in the x-y plane is given by acell, rcut is not needed.
ecutwfn4 6.0
ecutsigx4 3.0
# Sigma calculation with cutoff (Rozzi's method)
optdriver5 4
getwfk5 1
nband5 20
getsuscep5 2 # Get SUSC file from dataset 2, screening is calculated with the modified Coulombian
gw_icutcoul5 1 # Cylindrical cutoff
vcutgeo5 0.0 0.0 -4.0 # Rozzi's method (cylinder of finite extent along z (8 in lattice units) and radius rcut.
rcut5 5.0 # Radius of the cylinder, in Bohr.
ecutwfn5 6.0
ecutsigx5 3.0
# The following GW variable are meaningful only during the sigma run.
nkptgw 1
kptgw
0.00000000E+00 0.00000000E+00 0.00000000E+00
#0.00000000E+00 0.00000000E+00 1.25000000E-01
#0.00000000E+00 0.00000000E+00 2.50000000E-01
#0.00000000E+00 0.00000000E+00 3.75000000E-01
#0.00000000E+00 0.00000000E+00 5.00000000E-01
bdgw
1 2
#1 2
#1 2
#1 2
##################################
#Variables common to all datasets.
##################################
acell 2*10.0 4.5
rprim 1 0 0
0 1 0
0 0 1
natom 2
ntypat 1
typat 1 1
xcart 0.000 0.000 0.000
0.000 0.000 2.000
znucl 2*1
kptopt 1
ngkpt 1 1 8
nshiftk 1
shiftk 0.0 0.0 0.0
istwfk *1
occopt 1
ecut 6.0
nstep 50
enunit 2
pp_dirpath "$ABI_PSPDIR"
pseudos "01h_WC.fhi"
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t03.abo, tolnlines = 10, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 5
#%% [extra_info]
#%% authors = M. Giantomassi
#%% keywords = GW
#%% description =
#%% Isolated H chain: GW calculation with cylindrical cutoff in the Coulomb interaction in order to
#%% speed up the convergence wrt the size of the super cell. The following variables are tested
#%% gw_icutcoul=1, rcut, vcutgeo, gw_nqlwl and gw_qlwl.
#%%