mirror of https://github.com/abinit/abinit.git
55 lines
1.1 KiB
Plaintext
55 lines
1.1 KiB
Plaintext
#Test non-isovalent alchemical psps, as well as
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#mixing of alchemical psps and pure psps
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ndtset 4
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mixalch1 0.0 1.0
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mixalch2 0.5 0.5
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mixalch3 0.8 0.2
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mixalch4 1.0 0.0
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#Common data
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natom 2
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ntypat 2
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typat 1 2
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ntypalch 1
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npsp 3
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znucl 42 14 8
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acell 6 6 6
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xred
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0.0 0.0 0.0
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0.25 0.25 0.25
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ecut 10
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kptopt 1
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ngkpt 2 2 2
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nstep 20
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toldfe 1.0d-8
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/42mo.pspnc, PseudosTM_pwteter/14si.pspnc, 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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#%% t97.abo, tolnlines = 1, tolabs = 1.010e-09, tolrel = 6.000e-04
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords =
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#%% description =
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#%% Fake MoSixO(1-x) molecule along the diagonal of a cube,
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#%% using alchemical pseudopotentials.
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#%% Si and O are not isovalent, so might not be
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#%% physically meaningful.
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#%% 4 pairs of mixing coefficients are studied, including
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#%% one for which the occupation numbers becomes fractionary.
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#%% topics = AtomTypes
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#%%<END TEST_INFO>
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