mirror of https://github.com/abinit/abinit.git
105 lines
3.4 KiB
Plaintext
105 lines
3.4 KiB
Plaintext
# Prepare the computation of linear and non-linear optic properties
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# of GaAs crystal : ground-state with few bands,
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# then non-SCF with a larger number of bands, then ddk for different directions
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# Note that the k point sampling shoud be finer for significant results. The cut-off energy is also too low.
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ndtset 6
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#First dataset : SC run with kpoints in the IBZ
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nband1 4
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nstep1 25
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kptopt1 1
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nbdbuf1 0
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prtden1 1 getden1 0 getwfk1 0 # Usual file handling data
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#Second dataset : NSC run with large number of bands, and points in the IBZ
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iscf2 -2
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nstep2 25
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kptopt2 1
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getwfk2 1 getden2 1 # Usual file handling data
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#Third dataset : NSC run with large number of bands, and points in the full BZ
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iscf3 -2
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nstep3 25
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getwfk3 2 getden3 1 # Usual file handling data
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#Fourth dataset : ddk response function along axis 1
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iscf4 -3
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nstep4 1 nline4 0 prtwf4 3 # Speed up the calculation : the first-order response wavefunction is not computed, only the matrix elements.
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nqpt4 1
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rfdir4 1 0 0
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rfelfd4 2
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#Fifth dataset : ddk response function along axis 2
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iscf5 -3
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nstep5 1 nline5 0 prtwf5 3 # Speed up the calculation : the first-order response wavefunction is not computed, only the matrix elements.
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nqpt5 1
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rfdir5 0 1 0
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rfelfd5 2
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#Sixth dataset : ddk response function along axis 3
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iscf6 -3
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nstep6 1 nline6 0 prtwf6 3 # Speed up the calculation : the first-order response wavefunction is not computed, only the matrix elements.
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nqpt6 1
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rfdir6 0 0 1
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rfelfd6 2
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# Data common to datasets 2-6
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nband 20 # This number of bands might be too low for non-linear optics and real part of linear optics
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# Data common to datasets 3-6
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kptopt 3 # Need points in the full BZ for non-linear optical properties
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# Data common to datasets 4-6
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getwfk 3
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#Data common to all datasets
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nshiftk 4
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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ngkpt 4 4 4 # This is much too low : should be at least 24x24x24
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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
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acell 3*10.60
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diemac 10.0
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ecut 2.00 # This is also too low
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natom 2 nbdbuf 2
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ntypat 2
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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xred 3*0.00d0 3*0.25d0
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typat 1 2 tolwfr 1.e-20
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znucl 31 33
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_nc_sr_04_pw_lrgcore_psp8/Ga-low.psp8, Psdj_nc_sr_04_pw_lrgcore_psp8/As.psp8"
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = toptic_1.abi, toptic_2.abi
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#%% need_cpp_vars = !HAVE_MPI_IO_DEFAULT
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#%% [files]
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#%% files_to_test =
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#%% toptic_1.abo, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = S. Sharma, X. Gonze
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#%% keywords = NC, DFPT
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#%% description =
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#%% Prepare the computation of linear and non-linear optic properties
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#%% of GaAs crystal: ground-state with few bands,
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#%% then non-SCF with a larger number of bands, then ddk for different directions
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#%% Note that the k point sampling shoud be finer for significant results. The cut-off energy is also too low.
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#%%<END TEST_INFO>
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