mirror of https://github.com/abinit/abinit.git
45 lines
1.7 KiB
Plaintext
45 lines
1.7 KiB
Plaintext
NormalMode
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#DEFINE_UNITCELL
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brav 5 0
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angle 57.527657446500584
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natom_unitcell 2
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xred_unitcell -2.3408578812E-01 -2.3408578812E-01 -2.3408578812E-01 2.3408578812E-01 2.3408578812E-01 2.3408578812E-01
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typat_unitcell 1 1
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ntypat 1
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amu 2.08980370E+02
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#DEFINE_SUPERCELL
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rprimd 17.08348228676142 -9.8631530969579106 29.516963716637118 0 19.726306193915821 29.516963716637118 -17.08348228676142 -9.8631530969579106 29.516963716637118
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multiplicity 4 0 0 0 4 0 0 0 4
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natom 128
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typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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temperature 300
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#DEFINE_COMPUTATIONAL_DETAILS
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nstep_max 20
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nstep_min 1
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rcut 14.
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#OPTIONAL_INPUT_VARIABLES
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order 3 5.
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use_ideal_positions 0
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TheEnd
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = atdep
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#%% md_hist = t22
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#%% [files]
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#%% files_to_test =
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#%% t22.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t22omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t22thermo.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t22thermo3.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = F. Bottin & J. Bouchet
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#%% keywords = atdep
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#%% description =
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#%% test aTDEP (3rd order)
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#%% Bismuth (rhombohedral) with 128 atoms at T = 300 K.
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#%% topics = aTDEP
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#%%<END TEST_INFO>
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