mirror of https://github.com/abinit/abinit.git
119 lines
3.1 KiB
Plaintext
119 lines
3.1 KiB
Plaintext
#Prepare the computation of linear optic properties (for the imaginary spectrum only)
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#of Si 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
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getden1 0
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getwfk1 0
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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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nband2 9 ! Minimal number of bands for linear optics (imaginary part of the spectrum)
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nstep2 25
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kptopt2 1
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getwfk2 1
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getden2 1
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#Third dataset : NSC run with large number of bands, and points in the the full BZ
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iscf3 -2
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nband3 9 ! Minimal number of bands for linear optics (imaginary part of the spectrum)
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nstep3 25
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kptopt3 2 ! Time-reversal symmetry can be used in the present implementation for linear optics
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getwfk3 2
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getden3 1
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#Fourth dataset : ddk response function along axis 1
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iscf4 -3
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nband4 9 ! Minimal number of bands for linear optics (imaginary part of the spectrum)
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nstep4 1
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nline4 0
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kptopt4 2 ! Time-reversal symmetry can be used in the present implementation for linear optics
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prtwf4 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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#Fifth dataset : ddk response function along axis 2
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iscf5 -3
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nband5 9 ! Minimal number of bands for linear optics (imaginary part of the spectrum)
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nstep5 1
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nline5 0
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kptopt5 2 ! Time-reversal symmetry can be used in the present implementation for linear optics
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prtwf5 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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#Sixth dataset : ddk response function along axis 3
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iscf6 -3
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nband6 9 ! Minimal number of bands for linear optics (imaginary part of the spectrum)
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nstep6 1
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nline6 0
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kptopt6 2 ! Time-reversal symmetry can be used in the present implementation for linear optics
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prtwf6 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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#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 3*4 ! This is much too low : should be at least 24x24x24
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acell 3*10.217
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diemac 12.0
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ecut 2.00 ! This is also too low
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natom 2
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nbdbuf 2
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ntypat 1
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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xred 3*0.00d0
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3*0.25d0
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typat 1 1 tolwfr 1.e-20
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znucl 14
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% need_cpp_vars = !HAVE_MPI_IO_DEFAULT
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#%% test_chain = t41.abi, t42.abi
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#%% [files]
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#%% files_to_test =
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#%% t41.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, 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 = Y. Gillet
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#%% keywords = NC, DFPT, DDK, MINIMAL
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#%% description = Silicon, DDK computation to prepare 'optic'
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#%% topics = Optic
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#%%<END TEST_INFO>
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