mirror of https://github.com/abinit/abinit.git
60 lines
1.0 KiB
Plaintext
60 lines
1.0 KiB
Plaintext
# Test Au XML pseudopotential - ONCVPSP
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natom 1
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ntypat 1
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typat 1
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znucl 79
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acell 4.08 4.08 4.08 Angstrom
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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xred 0.000 0.000 0.000
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natrd 1
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natfix 1
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iatfix 1
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optcell 0
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dilatmx 1.1
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ecut 8.970000
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ecutsm 0.5
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nband 10
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kptopt 1
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ngkpt 10 10 10
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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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iscf 5
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nstep 30
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toldfe 1.0d-06
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tolmxf 1.0d-05
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occopt 3
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tsmear 0.01
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ionmov 0
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ntime 0
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prtden 0
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prtpot 0
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prtvha 0
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prtvhxc 0
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prtvxc 0
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prt1dm 0
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ixc -1009
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pp_dirpath "$ABI_PSPDIR"
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pseudos "79_Au_atom.psml"
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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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#%% t14.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = Y. Pouillon, J. Junquera
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#%% keywords = NC
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#%% description =
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#%% Total energy vs. cell size for bulk FCC gold
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#%%<END TEST_INFO>
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