mirror of https://github.com/abinit/abinit.git
47 lines
1.6 KiB
Plaintext
47 lines
1.6 KiB
Plaintext
NormalMode
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#DEFINE_UNITCELL
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brav 6 0
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natom_unitcell 2
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xred_unitcell -0.3333333333333 0.0 0.0 0.333333333333 0.33333333333 0.5
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typat_unitcell 1 1
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ntypat 1
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amu 5.58470000E+01
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#DEFINE_SUPERCELL
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rprimd 20.4768134 0.0000000 0.0000000 0.0000000 21.2801287 0.0000000 0.0000000 0.0000000 19.6577409
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multiplicity 5 0 0 3 6 0 0 0 3
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natom 180
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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 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 50.00000000E+02
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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 9.8
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#OPTIONAL_INPUT_VARIABLES
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order 3 5.
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ngqpt1 6 6 6
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ngqpt2 12 12 12
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use_ideal_positions 1
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enunit 1
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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 = t23
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#%% [files]
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#%% files_to_test =
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#%% t23.abo, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t23omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t23thermo.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t23thermo3.dat, tolnlines = 15, tolabs = 2.e-3, tolrel = 2.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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#%% Iron (hcp) with 180 atoms at T = 5000 K.
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#%% topics = aTDEP
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#%%<END TEST_INFO>
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