mirror of https://github.com/abinit/abinit.git
114 lines
3.0 KiB
Plaintext
114 lines
3.0 KiB
Plaintext
# Silicon structure
|
|
acell 10.263 10.263 10.263
|
|
rprim 0.00 0.50 0.50
|
|
0.50 0.00 0.50
|
|
0.50 0.50 0.00
|
|
natom 2
|
|
xred 0.00 0.00 0.00
|
|
0.25 0.25 0.25
|
|
ntypat 1
|
|
typat 1 1
|
|
znucl 14.00
|
|
symmorphi 0
|
|
|
|
# Parameters common to all runs
|
|
ngkpt 4 4 4
|
|
nshiftk 1
|
|
shiftk 0.00 0.00 0.00
|
|
istwfk 8*1
|
|
|
|
nstep 100
|
|
enunit 2
|
|
|
|
ndtset 5
|
|
ecut 6.0
|
|
ecutwfn 6.0
|
|
ecutsigx 1.49923969E+00
|
|
ecuteps 1.49923969E+00
|
|
|
|
# Self-consistent run to get the WFK file
|
|
tolwfr1 1.00d-10
|
|
nband1 35
|
|
nbdbuf1 5
|
|
gwpara 1 # Note: gwpara 2 is better
|
|
symsigma 0 # Note: symsigma 1 is better
|
|
|
|
# Calculation of the dielectric matrix - iteration 1
|
|
optdriver2 3
|
|
gwcalctyp2 28
|
|
getwfk2 1
|
|
|
|
nband2 10
|
|
awtr2 0 # Note : the default awtr 1 is better
|
|
symchi2 0 # Note : the default symchi 1 is better
|
|
|
|
# Calculation of the model GW corrections - iteration 1
|
|
optdriver3 4
|
|
gwcalctyp3 28
|
|
getwfk3 1
|
|
getscr3 2
|
|
nband3 10
|
|
gw_icutcoul3 3 # old deprecated value of icutcoul, only used for legacy
|
|
|
|
# Calculation of the dielectric matrix - iteration 2
|
|
optdriver4 3
|
|
gwcalctyp4 28
|
|
getwfk4 1
|
|
getqps4 3
|
|
|
|
nband4 10
|
|
awtr4 0 # Note : the default awtr 1 is better
|
|
symchi4 0 # Note : the default symchi 1 is better
|
|
|
|
|
|
# Calculation of the model GW corrections - iteration 2
|
|
optdriver5 4
|
|
gwcalctyp5 28
|
|
getwfk5 1
|
|
getqps5 3
|
|
getscr5 4
|
|
nband5 10
|
|
gw_icutcoul5 3 # old deprecated value of icutcoul, only used for legacy
|
|
|
|
#Common to all model GW calculations
|
|
rhoqpmix 0.5
|
|
nkptgw 8
|
|
kptgw
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-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
|
|
bdgw
|
|
1 8
|
|
1 8
|
|
1 8
|
|
1 8
|
|
1 8
|
|
1 8
|
|
1 8
|
|
1 8
|
|
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosTM_pwteter/14si.pspnc"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t88.abo, tolnlines = 22, tolabs = 5.000e-03, tolrel = 2.000e-01
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 8
|
|
#%% [extra_info]
|
|
#%% authors = F. Bruneval
|
|
#%% keywords = GW
|
|
#%% description =
|
|
#%% Si FCC, in primitive cell (2 atoms/cell).
|
|
#%% Test self-consistent model GW (2 iterations) following Faleev et al. [PRL 93, 126406 (2004)].
|
|
#%%<END TEST_INFO>
|