mirror of https://github.com/abinit/abinit.git
68 lines
1.8 KiB
Plaintext
68 lines
1.8 KiB
Plaintext
# Iron carbonate
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# Test the recognition of really inaccurate atomic coordinates using tolsym.
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ndtset 3
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ntypat 3
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znucl 26 6 8
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typat 1 1 2 2 6*3
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natom 10
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#Atomic coordinates for dtset 1 and 2 : they are very inaccurate, and break the wanted symmetry, see xred3
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xred
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0.000000000 -0.000000000 0.000000000
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0.500000000 0.500000000 0.500000000
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0.249919131 0.249919131 0.249919131
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0.750080869 0.750080869 0.750080869
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-0.019563280 0.519848977 0.249446873
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0.519848977 0.249446873 -0.019563280
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0.249446873 -0.019563280 0.519848977
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0.019563280 0.480151023 0.750553127
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0.480151023 0.750553127 0.019563280
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0.750553127 0.019563280 0.480151023
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#For dtset 2, test the recognition using a very large tolerance
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tolsym2 0.010
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#Atomic coordinates for dtset 3
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xred3
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0.0 0.0 0.0
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0.5 0.5 0.5
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0.25 0.25 0.25
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-0.25 -0.25 -0.25
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0.5274 -0.0274 0.25
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0.25 0.5274 -0.0274
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-0.0274 0.25 0.5274
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-0.5274 0.0274 -0.25
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-0.25 -0.5274 0.0274
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0.0274 -0.25 -0.5274
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#This is largely irrelevant ...
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acell 3*12
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ecut 2
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nline 1
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nstep 2
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tolwfr 1.e-8
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/26fe.pspnc, PseudosTM_pwteter/6c.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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#%% t78.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 6
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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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#%% FeCO3, rhombohedral.
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#%% This test checks the capability of ABINIT to identify a numerically broken symmetry,
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#%% using the tolsym input variables.
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#%%<END TEST_INFO>
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