mirror of https://github.com/abinit/abinit.git
55 lines
1.0 KiB
Plaintext
55 lines
1.0 KiB
Plaintext
ndtset 3
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nspinor1 1
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nband1 6
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nspinor2 2
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nband2 12
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nspinor3 1 nsppol3 2
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spinat3 0 0 0
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nband3 6
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so_psp 0
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ecut 6
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occopt 7
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tsmear 0.001
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ngkpt 4 4 4
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shiftk 0 0 0
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prtdos 3
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ntypat 1
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typat 1
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znucl 77
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natom 1
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rprim
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0 0.5 0.5
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0.5 0 0.5
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0.5 0.5 0
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acell 3*3.840 Angstr
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toldfe 1.e-10
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xred 0 0 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "77Ir.GGA.fhi"
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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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#%% t06.abo, tolnlines = 0, tolabs = 0.0e-8, tolrel = 0.0e-3, fld_options = -easy;
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#%% t06o_DS1_DOS_AT0001, tolnlines = 100, tolabs = 2.0e-4, tolrel = 1.0e-4;
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#%% t06o_DS2_DOS_AT0001, tolnlines = 100, tolabs = 2.0e-4, tolrel = 1.0e-4;
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#%% t06o_DS3_DOS_AT0001, tolnlines = 116, tolabs = 2.0e-4, tolrel = 1.0e-4
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = M. Verstraete
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#%% keywords = PARTIAL_DOS
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#%% description = test partial dos calculation with spinors (previously not enabled) and spin
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#%% polarization while we are at it
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#%% topics = spinpolarisation
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#%%<END TEST_INFO>
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