# Prepare the computation of linear and non-linear optic properties
# of GaAs crystal : ground-state with few bands,
# then non-SCF with a larger number of bands, then ddk for different directions
# Note that the k point sampling shoud be finer for significant results. The cut-off energy is also too low.
ndtset 6
#First dataset : SC run with kpoints in the IBZ
nband1 4
nstep1 25
kptopt1 1
nbdbuf1 0
prtden1 1 getden1 0 getwfk1 0 # Usual file handling data
#Second dataset : NSC run with large number of bands, and points in the IBZ
iscf2 -2
nstep2 25
kptopt2 1
getwfk2 1 getden2 1 # Usual file handling data
#Third dataset : NSC run with large number of bands, and points in the full BZ
iscf3 -2
nstep3 25
getwfk3 2 getden3 1 # Usual file handling data
#Fourth dataset : ddk response function along axis 1
iscf4 -3
nstep4 1 nline4 0 prtwf4 3 # Speed up the calculation : the first-order response wavefunction is not computed, only the matrix elements.
nqpt4 1
rfdir4 1 0 0
rfelfd4 2
#Fifth dataset : ddk response function along axis 2
iscf5 -3
nstep5 1 nline5 0 prtwf5 3 # Speed up the calculation : the first-order response wavefunction is not computed, only the matrix elements.
nqpt5 1
rfdir5 0 1 0
rfelfd5 2
#Sixth dataset : ddk response function along axis 3
iscf6 -3
nstep6 1 nline6 0 prtwf6 3 # Speed up the calculation : the first-order response wavefunction is not computed, only the matrix elements.
nqpt6 1
rfdir6 0 0 1
rfelfd6 2
# Data common to datasets 2-6
nband 20 # This number of bands might be too low for non-linear optics and real part of linear optics
# Data common to datasets 3-6
kptopt 3 # Need points in the full BZ for non-linear optical properties
# Data common to datasets 4-6
getwfk 3
#Data common to all datasets
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 4 4 4 # This is much too low : should be at least 24x24x24
qpt 0.0 0.0 0.0 # Not really needed, because it is the defaults, but mentioned here to keep track of its importance for datasets 4-6
acell 3*10.60
amu 69.72 74.9216
diemac 10.0
ecut 2.00 # This is also too low
ixc 3
natom 2 nbdbuf 2
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-20
znucl 31 33
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosTM_pwteter/31ga.pspnc, PseudosTM_pwteter/33as.pspnc"
#%%
#%% [setup]
#%% executable = abinit
#%% test_chain = toptic_1.in, toptic_2.in
#%% need_cpp_vars = !HAVE_MPI_IO_DEFAULT
#%% [files]
#%% files_to_test =
#%% toptic_1.out, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = S. Sharma, X. Gonze
#%% keywords = NC, DFPT
#%% description =
#%% Prepare the computation of linear and non-linear optic properties
#%% of GaAs crystal : ground-state with few bands,
#%% then non-SCF with a larger number of bands, then ddk for different directions
#%% Note that the k point sampling shoud be finer for significant results. The cut-off energy is also too low.
#%%