mirror of https://github.com/abinit/abinit.git
56 lines
1.1 KiB
Plaintext
56 lines
1.1 KiB
Plaintext
# Oxygen molecule, treated like a metal, with nsppol=2 and GGA
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# The pseudopotential includes a core charge,
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# inducing non-linear XC core correction
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# Very careful calculation, using high value of isecur, and nnsclo
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acell 6.500 6.500 9.000
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diemac 1.0d0
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diemix 0.333333333333d0
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ecut 13.00
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isecur 4
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iscf 6
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ixc 11
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kptopt 0
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kpt 3*0.0
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natom 2
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nband 8
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nkpt 1
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nline 6
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nnsclo 4
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nsppol 2
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nstep 15
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nsym 1
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ntypat 1
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occopt 7
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rprim 1 0 0 0 1 0 0 0 1
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spinat 0.0 0.0 1.0
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0.0 0.0 1.0
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toldff 1.d-8
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tsmear 0.02
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typat 1 1
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wtk 1
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xred 0.0 0.0 0.1155 0.0 0.0 -0.1155
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znucl 8.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/8o.pspnc"
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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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#%% t51.abo ,tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% keywords =
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#%% authors = Unknown
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#%% description =
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#%% O2 (nsppol=2, non-linear XC core correction, GGA)
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#%% Similar to test50, except use iscf=6 .
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#%% topics = SCFAlgorithms
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#%%<END TEST_INFO>
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