mirror of https://github.com/abinit/abinit.git
83 lines
2.3 KiB
Plaintext
83 lines
2.3 KiB
Plaintext
#Test the capability to correct inaccurate rprim or angdeg values
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ndtset 28
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udtset 7 4
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tolsym?1 1.0d-8 # With this stringent value of tolsym, a lower symmetry Bravais lattice is recognized, rprim is not corrected
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tolsym?2 2.0d-5 # With this tolsym, the higher symmetry Bravais lattice is never recognized,
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# still more symmetries are recognized than with tol8, and rprim is corrected accordingly
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tolsym?3 5.0d-5 # With this tolsym, the higher symmetry Bravais lattice is not always recognized,
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# still more symmetries are recognized than with tol8, and rprim is corrected accordingly
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tolsym?4 1.0d-4 # With this value of tolsym, an higher symmetry Bravais lattice is recognized, and then rprim is corrected
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# Fix a simple cubic lattice
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acell1? 5.0001 5.0000 4.9999
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angdeg1? 90.001 90.000 89.999
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# Fix a FCC lattice
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acell2? 5.0001 5.0000 4.9999
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rprim2? 0.00001 1.00002 1.00003
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1.00004 0.00005 1.00006
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1.00007 1.00008 -0.00001
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# Fix a BCC lattice
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acell3? 5.0001 5.0000 4.9999
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rprim3? -1.00001 1.00002 1.00003
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1.00004 -1.00005 1.00006
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1.00007 1.00008 -1.00009
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# Fix a hexagonal lattice
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acell4? 7.0000 5.0000 5.0001
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angdeg4? 120.001 90.001 89.999
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# Fix a rhombohedral lattice
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acell5? 5.0001 5.0000 4.9999
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angdeg5? 80.0001 80.000 79.9999
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# Fix a BCT lattice
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acell6? 5.748 7.206 7.206
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angdeg6? 80.846 66.493 66.493 # These angles are very approximate, yielding a monoclinic Bravais lattice
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# Fix a monoclinic lattice
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acell7? 8.001 5.000 6.000
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angdeg7? 90.001 89.999 60.001
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#This is largely irrelevant ...
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ntypat 1
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typat 1
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znucl 6
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natom 1
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xred 0.0 0.0 0.0
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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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#Automatic generation of the k points
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#ngkpt 3*1
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#shiftk 3*0.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/6c.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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#%% t13.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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#%% Fake body-centered tetragonal crystal
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#%% This test checks the capability of ABINIT to identify and correct inaccurate primitive vectors
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#%% using the tolsym input variable.
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#%%<END TEST_INFO>
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