mirror of https://github.com/abinit/abinit.git
45 lines
870 B
Plaintext
45 lines
870 B
Plaintext
ecut 3 # may need to increase this to get portable results
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# slightly displace first atom from equilibrium
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xcart
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0.1002 0 0.05
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2.5 2.5 2.5
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chksymtnons 0
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# this turns on the use of delocalized internals for geometry relaxation
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# Broyden algorithm on top
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ionmov 10
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tolmxf 1.e-6
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ntime 2
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natom 2
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typat 1 1
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ntypat 1
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znucl 14
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toldfe 1.e-6
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acell 3*10
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rprim
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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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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.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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#%% t23.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 63
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#%% [extra_info]
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#%% authors = MJ. Verstraete
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#%% keywords =
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#%% description =
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#%% Delocalized internals test. Si diamond bulk with displaced atom
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#%% Unconverged in all variables
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#%%<END TEST_INFO>
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