# 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 3 #First dataset : SC run with kpoints in the IBZ # nband1 30 # Segmentation fault if it is too small nstep1 50 kptopt1 1 nbdbuf1 0 occopt1 3 prtden1 1 getden1 0 getwfk1 0 # Usual file handling data prtcif1 1 tolvrs1 1.0d-12 nband1 12 #Second dataset : NSC run with large number of bands, and points in the IBZ iscf2 -2 # nband2 30 # This number of bands might be too low for non-linear optics and real part of linear optics nstep2 50 kptopt2 1 getwfk2 1 getden2 1 # Usual file handling data occopt2 3 nband2 10*12 # try nband2 12, then you can find "10" from the erroe message tolwfr2 1.0d-20 #Third dataset : NSC run with large number of bands, and points in the the full BZ iscf3 -2 # nband3 30 # This number of bands might be too low for non-linear optics and real part of linear optics nstep3 50 kptopt3 3 getwfk3 2 getden3 1 # Usual file handling data occopt3 3 nband3 256*12 tolwfr3 1.0d-20 #Fourth dataset : ddk response function along axis 1 iscf4 -3 # nband4 60 # This number of bands might be too low for non-linear optics and real part of linear optics nstep4 1 nline4 0 prtwf4 3 kptopt4 3 nqpt4 1 qpt4 0.0d0 0.0d0 0.0d0 rfdir4 1 0 0 rfelfd4 2 getwfk4 3 occopt4 3 nband4 256*12 tolwfr4 1.0d-20 #Fifth dataset : ddk response function along axis 2 # iscf5 -3 # nband5 20 # This number of bands might be too low for non-linear optics and real part of linear optics # nstep5 1 nline5 0 prtwf5 3 # kptopt5 3 # nqpt5 1 qpt5 0.0d0 0.0d0 0.0d0 # rfdir5 0 1 0 # rfelfd5 2 # getwfk5 3 #Sixth dataset : ddk response function along axis 3 # iscf6 -3 # nband6 20 # This number of bands might be too low for non-linear optics and real part of linear optics # nstep6 1 nline6 0 prtwf6 3 # kptopt6 3 # nqpt6 1 qpt6 0.0d0 0.0d0 0.0d0 # rfdir6 0 0 1 # rfelfd6 2 # getwfk6 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 acell 3*10.60 amu 69.72 74.9216 diemac 10.0 ecut 4.00 # This is also too low ixc 1 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 # autoparal 1 # max_ncpus 16 # nband 12 # paral_kgb 1 npband 3 bandpp 10 npfft 1 # occopt 3 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [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 #%% psp_files = 31ga.pspnc, 33as.pspnc #%% [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. #%%