mirror of https://github.com/abinit/abinit.git
111 lines
2.9 KiB
Plaintext
111 lines
2.9 KiB
Plaintext
# 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"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [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.
|
|
#%%<END TEST_INFO>
|