mirror of https://github.com/abinit/abinit.git
89 lines
1.5 KiB
Plaintext
89 lines
1.5 KiB
Plaintext
ndtset 9
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udtset 3 3
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berryopt 4
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berryopt?1 -1
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rfdir 1 1 1
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efield?1 3*0.00000
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efield?2 3*0.00005
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efield?3 3*0.00010
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nband1? 4
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nband2? 8
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nband3? 8
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nspinor1? 1
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nspinor2? 2
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nspinor3? 2
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# extra-tight convergence to force
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# reproducible number of scf steps across
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# different platforms
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tolvrs 1.0D-20
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so_psp1? 0 0
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so_psp2? 0 0
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so_psp3? 1 1
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kptopt 4
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prtwf 1
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prtden 0
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getwfk -1
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getwfk?1 0
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# use ecut 25 for convergence
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ecut 5
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# define kpt mesh
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kptrlatt 2 2 -2
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-2 2 -2
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-2 2 2
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# define planewaves
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diemac 8.0
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#define bands and convergence
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nstep 8
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#definition of the elementary cell
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natom 2
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ntypat 2
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znucl 31 33
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typat 1 2
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acell 3*5.6533 angstrom # expt value
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rprim 0 1/2 1/2
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1/2 0 1/2
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1/2 1/2 0
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xred 3*0 3*1/4
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/31ga.3.hgh, PseudosHGH_pwteter/33as.5.hgh"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t03.abo, tolnlines = 10, tolabs = 0.0002, tolrel = 6.0e-1, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = J. Zwanziger
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#%% keywords = NC
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#%% description =
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#%% Test berryopt -1 and berryopt 4, with NCPP, with spinors and spin-orbit coupling. This
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#%% test computes the polarization of GaAs in zero and finite electric field, in three
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#%% cases: nspinor 1, nspinor 2, and nspinor 2 with spin-orbit coupling (so_psp). HGH
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#%% norm-conserving pseudopotentials are used.
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#%% topics = Berry
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#%%<END TEST_INFO>
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