mirror of https://github.com/abinit/abinit.git
48 lines
874 B
Plaintext
48 lines
874 B
Plaintext
# Aluminum molecule, geometry optimization
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# Compare tolrff and toldff
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ndtset 2
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toldff1 5.d-6
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tolrff2 0.02
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ionmov 3
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tolmxf 5.d-5
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#Common data
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acell 11 11 16
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diemac 1.0d0
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diemix 0.333333333333d0
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ecut 2.5
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ixc 1
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kptopt 0
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natom 2
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nband 5
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nbdbuf 0
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nstep 40
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ntime 15
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ntypat 1
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occopt 4
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tsmear 0.08
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typat 1 1
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xred 0.0 0.0 -0.18 0.0 0.0 0.18
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znucl 13.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "13al.981214.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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#%% t41.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = M. Verstraete
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#%% keywords =
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#%% description =
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#%% Al2 molecule in a big box. Treat 8 bands, occupied using occopt=4.
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#%% Compare tolrff and toldff stopping criteria
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#%%<END TEST_INFO>
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