mirror of https://github.com/abinit/abinit.git
91 lines
1.9 KiB
Plaintext
91 lines
1.9 KiB
Plaintext
# Crystalline aluminum :
|
|
# calculation of the quasi-particle Fermi energy
|
|
|
|
#Parameters for the GW calculation
|
|
optdriver 4
|
|
nband 30
|
|
ecutsigx 8.0
|
|
|
|
gwcalctyp 12
|
|
symsigma 0
|
|
|
|
nkptgw 8
|
|
kptgw
|
|
0.000000 0.000000 0.000000
|
|
0.250000 0.000000 0.000000
|
|
0.500000 0.000000 0.000000
|
|
0.250000 0.250000 0.000000
|
|
0.500000 0.250000 0.000000
|
|
-0.250000 0.250000 0.000000
|
|
0.500000 0.500000 0.000000
|
|
-0.250000 0.500000 0.250000
|
|
bdgw
|
|
1 1
|
|
2 2
|
|
1 2
|
|
1 1
|
|
1 3
|
|
1 3
|
|
1 5
|
|
1 4
|
|
|
|
|
|
#Definition of occupation numbers
|
|
occopt 3
|
|
tsmear 0.05
|
|
|
|
#Definition of the unit cell
|
|
acell 3*7.652
|
|
|
|
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 13
|
|
|
|
#Definition of the atoms
|
|
natom 1
|
|
typat 1
|
|
xred 0.0 0.0 0.0
|
|
|
|
#Definition of the planewave basis set
|
|
ecut 8.0
|
|
|
|
#Definition of the k-point grid
|
|
ngkpt 4 4 4
|
|
nshiftk 1
|
|
shiftk 0. 0. 0.
|
|
istwfk *1
|
|
|
|
#Definition of the SCF procedure
|
|
nstep 50
|
|
toldfe 1.0d-8
|
|
|
|
prtvol 5
|
|
enunit 1
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "Psdj_nc_sr_04_pbe_std_psp8/Al.psp8"
|
|
|
|
##############################################################
|
|
# This section is used only for regression testing of ABINIT #
|
|
##############################################################
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% test_chain = tgw2_1.abi, tgw2_2.abi, tgw2_3.abi, tgw2_4.abi
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% tgw2_3.abo, tolnlines= 5, tolabs=0.002, tolrel= 3.000e-02
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 4
|
|
#%% [extra_info]
|
|
#%% authors = F. Bruneval
|
|
#%% keywords = GW
|
|
#%% description =
|
|
#%% Crystalline aluminum:
|
|
#%% calculation of the quasi-particle Fermi energy
|
|
#%%<END TEST_INFO>
|