mirror of https://github.com/abinit/abinit.git
97 lines
2.2 KiB
Plaintext
97 lines
2.2 KiB
Plaintext
#Compute GaAs crystal, with nsppol=1 : 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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tolwfr1 1.0d-12
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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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kptopt2 1
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tolwfr2 1.0d-12
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#Third dataset : NSCF run with kptopt 2 (nonlinear optics not possible)
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iscf3 -2
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getwfk3 2
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getden3 1
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tolwfr3 1.0d-12
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# ddk response function
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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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getwfk4 3
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# ddk response function
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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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getwfk5 3
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# ddk response function
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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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getwfk6 3
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# Data common to datasets 3-6
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kptopt 2 # Need points in the half BZ (use time-reversal symmetry - nonlinear optics not possible)
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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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acell 3*10.60
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diemac 10.0
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ecut 6.00 # too small !
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natom 2
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nband 20
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nbdbuf 2
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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-8
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znucl 31 33
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Ga-low_r.psp8, As_r.psp8"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t05.abi, t06.abi
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#%% [files]
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#%% files_to_test =
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#%% t05.abo, tolnlines = 14, tolabs = 1.1e-04, tolrel = 4.0e-04
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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, X. Gonze
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#%% keywords = NC, DFPT
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#%% description =
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#%% GaAs, zinc-blende structure. GGA-PBE. Treated with nsppol=1.
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#%% Generate the data for optic (linear coefficients).
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#%% to be analysed in test 06 (netcdf files with h1 matrix elements).
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#%% topics = Optic
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#%%<END TEST_INFO>
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