mirror of https://github.com/abinit/abinit.git
42 lines
738 B
Plaintext
42 lines
738 B
Plaintext
# HBe molecule, spin-polarized, determination of forces
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builtintest 3
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acell 12 10 10
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diemac 1.0d0
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diemix 0.333333333333d0
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ecut 4.5
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enunit 2
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kptopt 0
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kpt 3*0.0d0
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natom 2 nband 4 2
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ngfft 24 20 20
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nkpt 1
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nline 5 nsppol 2
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nstep 15
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ntypat 2
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occ 1 1 1 0 1 1
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occopt 2
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prtvol 1
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rprim 1 0 0 0 1 0 0 0 1
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tolwfr 1.0d-16
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typat 1 2
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xcart -1.50 0 0 1.50 0 0
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wtk 1
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znucl 1.0 4.0
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pp_dirpath "$ABI_PSPDIR/PseudosGTH_pwteter"
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pseudos "01h.pspgth, 04be.pspgth"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% no_check = yes
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#%% executable = abinit
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#%% [files]
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% keywords = NC
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#%% description = HBe molecule, spin-polarized, determination of forces
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#%%<END TEST_INFO>
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