mirror of https://github.com/abinit/abinit.git
96 lines
1.8 KiB
Plaintext
96 lines
1.8 KiB
Plaintext
#Compute GaAs crystal : ground-state with few bands,
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#then large number of bands, then ddk for different directions
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#
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ndtset 6
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#First dataset : SCF run
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prtden1 1
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nband1 4
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kptopt1 1
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#Second dataset : NSCF run with kptopt 1 (more bands)
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iscf2 -2
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getwfk2 1
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getden2 1
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nband2 20
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kptopt2 1
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#Third dataset : NSCF run with kptopt 3
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iscf3 -2
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getwfk3 2
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getden3 1
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nband3 20
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kptopt3 3
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# ddk response function
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iscf4 -3
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nqpt4 1
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qpt4 0.0d0 0.0d0 0.0d0
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rfdir4 1 0 0
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rfelfd4 2
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getwfk4 3
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nband4 20
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# ddk response function
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iscf5 -3
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nqpt5 1
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qpt5 0.0d0 0.0d0 0.0d0
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rfdir5 0 1 0
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rfelfd5 2
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getwfk5 3
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nband5 20
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# ddk response function
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iscf6 -3
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nqpt6 1
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qpt6 0.0d0 0.0d0 0.0d0
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rfdir6 0 0 1
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rfelfd6 2
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getwfk6 3
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nband6 20
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#Common data
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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 2 2 2 # too small !
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kptopt 3 # for optic
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acell 3*10.60
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diemac 10.0
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ecut 4.00 # too small !
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natom 2
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nbdbuf 0
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nstep 100
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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-16 # too small !
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znucl 31 33
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pp_dirpath "$ABI_PSPDIR"
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pseudos "31ga.SGS_mod, 33as.SGS_mod"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t47.abi, t48.abi, t49.abi
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#%% [files]
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#%% files_to_test =
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#%% t47.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = Y. Gillet
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#%% keywords = NC, DFPT
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#%% description =
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#%% GaAs, zinc-blende structure. Generate the data for optic (linear and non-linear coefficients).
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#%% to be analysed in the test 48 (Fortran files) and test 49 (netcdf files with h1 matrix elements).
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#%% topics = Optic
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#%%<END TEST_INFO>
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