mirror of https://github.com/abinit/abinit.git
48 lines
1.4 KiB
Plaintext
48 lines
1.4 KiB
Plaintext
NormalMode
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#DEFINE_UNITCELL
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brav 7 0
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natom_unitcell 2
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xred_unitcell 0.0 0.0 0.0 0.5 0.5 0.5
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typat_unitcell 1 2
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ntypat 2
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amu 2.43050000E+01 1.59994000E+01
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#DEFINE_SUPERCELL
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rprimd 16.4446695 0.0000000 0.0000000 0.0000000 16.4446695 0.0000000 0.0000000 0.0000000 16.4446695
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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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
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temperature 2.00000000E+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 7.50
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#OPTIONAL_INPUT_VARIABLES
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bzpath 6 X G M R G X
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use_ideal_positions 1
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dielec_constant 3.0
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born_charge 1.75 -1.75
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ngqpt1 6 6 6
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ngqpt2 12 12 12
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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 = t06
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#%% [files]
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#%% files_to_test =
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#%% t06.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t06omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t06thermo.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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#%% MgO (B2) with 128 atoms at T = 2000 K. With LOTO.
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#%% topics = aTDEP
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#%%<END TEST_INFO>
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