mirror of https://github.com/abinit/abinit.git
107 lines
2.6 KiB
Plaintext
107 lines
2.6 KiB
Plaintext
# Crystalline alpha-quartz
|
|
# Calculation of the GW corrections with non-symmorphic operations, with
|
|
# a non-ordered set of atoms
|
|
|
|
ndtset 3
|
|
|
|
# DATASET 1 : WFK calculations using also symmorphic operations
|
|
nband1 55 # number of (occ and empty) bands to be computed
|
|
nbdbuf1 5
|
|
tolwfr1 1d-10
|
|
istwfk1 *1
|
|
|
|
# DATASET 2 : screening calculation
|
|
optdriver2 3
|
|
getwfk2 -1
|
|
ecutwfn2 6
|
|
ecuteps2 1.1
|
|
fftgw2 11
|
|
nband2 50
|
|
inclvkb2 0 # Disable [Vnl, r]
|
|
|
|
# DATASET 3 : sigma calculation
|
|
optdriver3 4
|
|
symsigma3 1
|
|
getwfk3 -2
|
|
getscr3 -1
|
|
ppmodel3 1
|
|
ecutsigx3 6
|
|
ecutwfn3 6
|
|
fftgw3 11
|
|
nband3 50
|
|
nkptgw3 1
|
|
kptgw3 0.0 0.0 1/4
|
|
bdgw3 24 25
|
|
zcut3 0.1 eV
|
|
|
|
gw_icutcoul3 3 # old deprecated value of icutcoul, only used for legacy
|
|
|
|
#################### COMMON PART #########################
|
|
|
|
# number of self-consistent field steps
|
|
nstep 20
|
|
diemac 4.0
|
|
#tolvrs 1d-5
|
|
# energy cutoff [Ha]:
|
|
ecut 6
|
|
|
|
#Definition of the k-point grid
|
|
occopt 1 # Semiconductor
|
|
kptopt 1 # Option for the automatic generation of k points, taking
|
|
# into account the symmetry
|
|
|
|
ngkpt 3 3 2
|
|
nshiftk 1
|
|
shiftk 0.0 0.0 0.5
|
|
|
|
# Definition of the atom types
|
|
npsp 2
|
|
znucl 14 8
|
|
ntypat 2
|
|
|
|
# Definition of the atoms
|
|
natom 9
|
|
# Chose an arbitrary order
|
|
typat 2 1 2 2 1 1 2 2 2
|
|
|
|
# Experimental parameters (Wyckoff pag 312)
|
|
# u(Si)= 0.465
|
|
# x= 0.415 ; y= 0.272 ; z= 0.120
|
|
|
|
acell 2*4.91304 5.40463 Angstrom
|
|
|
|
xred 0.415 0.272 0.120 #O
|
|
0.465 0.000 0.000 #Si
|
|
-0.143 -0.415 0.4533333333333333 #O
|
|
0.272 0.415 0.5466666666666666 #O
|
|
0.000 0.465 2/3 #Si
|
|
-0.465 -0.465 1/3 #Si
|
|
-0.272 0.143 0.7866666666666666 #O
|
|
0.143 -0.272 -0.120 #O
|
|
-0.415 -0.143 0.2133333333333333 #O
|
|
|
|
rprim 5.0000000000e-01 -8.6602540378e-01 0.0000000000e+00
|
|
5.0000000000e-01 8.6602540378e-01 0.0000000000e+00
|
|
0.0000000000e+00 0.0000000000e+00 1.0000000000e+00
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosTM_pwteter/14si.pspnc, 08o_001023.pspfhi"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t07.abo, tolnlines = 23, tolabs = 2.0e-3, tolrel = 6.0e-3, fld_options = -medium
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 4
|
|
#%% [extra_info]
|
|
#%% authors = X. Gonze
|
|
#%% keywords = NC, GW
|
|
#%% description =
|
|
#%% Crystalline alpha-quartz
|
|
#%% Calculation of the GW corrections with non-symmorphic operations,
|
|
#%% but with a non-ordered set of atoms. Norm-conserving case.
|
|
#%% Similar to v6#97.
|
|
#%%<END TEST_INFO>
|