mirror of https://github.com/abinit/abinit.git
43 lines
1.5 KiB
Plaintext
43 lines
1.5 KiB
Plaintext
NormalMode
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#DEFINE_UNITCELL
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brav 7 -3
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natom_unitcell 2
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xred_unitcell 0.0 0.0 0.0 0.25 0.25 0.25
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typat_unitcell 1 1
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ntypat 1
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amu 2.80855000E+01
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#DEFINE_SUPERCELL
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rprimd 30.6135754 0.0000000 0.0000000 0.0000000 30.6135754 0.0000000 0.0000000 0.0000000 30.6135754
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multiplicity -3 3 3 3 -3 3 3 3 -3
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natom 216
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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 1 1 1 1 1 1 1 1 1 1 1 1 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 1.00000000E+03
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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 15.3
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#OPTIONAL_INPUT_VARIABLES
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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 = t09
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#%% [files]
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#%% files_to_test =
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#%% t09.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t09omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t09thermo.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 (2nd order)
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#%% Silicon (diamond) with 216 atoms at T = 1000 K.
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#%% topics = aTDEP
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#%%<END TEST_INFO>
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