mirror of https://github.com/abinit/abinit.git
89 lines
1.6 KiB
Plaintext
89 lines
1.6 KiB
Plaintext
#Compute GaAs crystal : ground-state with few bands,
|
|
#then large number of bands, then ddk for different directions
|
|
#
|
|
|
|
ndtset 5
|
|
|
|
#First dataset : SC run with 2 kpoints
|
|
prtden1 1 getden1 0 getwfk1 0
|
|
nband1 4 nstep1 30
|
|
kptopt1 1
|
|
|
|
|
|
#Second dataset : NSC run with 32 kpoints, lots of bands
|
|
iscf2 -2 getwfk2 1 getden2 1
|
|
nband2 50
|
|
|
|
# ddk response function
|
|
iscf3 -3
|
|
nqpt3 1
|
|
qpt3 0.0d0 0.0d0 0.0d0
|
|
rfdir3 1 0 0
|
|
rfelfd3 2
|
|
getwfk3 2
|
|
nband3 50
|
|
|
|
# ddk response function
|
|
iscf4 -3
|
|
nqpt4 1
|
|
qpt4 0.0d0 0.0d0 0.0d0
|
|
rfdir4 0 1 0
|
|
rfelfd4 2
|
|
getwfk4 2
|
|
nband4 50
|
|
|
|
|
|
# ddk response function
|
|
iscf5 -3
|
|
nqpt5 1
|
|
qpt5 0.0d0 0.0d0 0.0d0
|
|
rfdir5 0 0 1
|
|
rfelfd5 2
|
|
getwfk5 2
|
|
nband5 50
|
|
|
|
|
|
#Common data
|
|
nshiftk 4
|
|
shiftk 0.5 0.5 0.5
|
|
0.5 0.0 0.0
|
|
0.0 0.5 0.0
|
|
0.0 0.0 0.5
|
|
ngkpt 2 2 2
|
|
kptopt 2
|
|
|
|
acell 3*10.60
|
|
amu 69.72 74.9216
|
|
diemac 10.0
|
|
ecut 4.00
|
|
ixc 3
|
|
natom 2 nband 4 nbdbuf 0
|
|
nstep 15
|
|
ntypat 2
|
|
rprim 0 .5 .5 .5 0 .5 .5 .5 0
|
|
xred 3*0.00d0 3*0.25d0
|
|
tnons 72*0.0
|
|
typat 1 2 tolwfr 1.e-22
|
|
znucl 31 33
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "31ga.SGS_mod, 33as.SGS_mod"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% test_chain = t56.abi, t57.abi
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t56.abo, tolnlines = 2, tolabs = 1.100e-05, tolrel = 6.000e-05
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 2
|
|
#%% [extra_info]
|
|
#%% authors = Unknown
|
|
#%% keywords = NC, DFPT
|
|
#%% description =
|
|
#%% GaAs, zinc-blende structure. Generate the data for optic (linear and non-linear coefficients).
|
|
#%% to be analysed in the test 57.
|
|
#%% topics = Optic
|
|
#%%<END TEST_INFO>
|