mirror of https://github.com/abinit/abinit.git
46 lines
2.0 KiB
Plaintext
46 lines
2.0 KiB
Plaintext
NormalMode
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#DEFINE_UNITCELL
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brav 2 0
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angle 102.28338093111351
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natom_unitcell 16
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xred_unitcell 0.3412 0.2500 0.1633 -0.2460 0.2500 0.1715 0.1043 0.2500 0.3285 -0.3511 0.2500 0.4674 0.0230 0.2500 -0.3829 0.4434 0.2500 -0.3620 0.2827 0.2500 -0.0680 -0.1235 0.2500 -0.1100 -0.3412 -0.2500 -0.1633 0.2460 -0.2500 -0.1715 -0.1043 -0.2500 -0.3285 0.3511 -0.2500 -0.4674 -0.0230 -0.2500 0.3829 -0.4434 -0.2500 0.3620 -0.2827 -0.2500 0.0680 0.1235 -0.2500 0.1100
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typat_unitcell 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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ntypat 1
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amu 2.42000000E+02
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#DEFINE_SUPERCELL
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rprimd 22.3088558 0.0000000 0.0000000 0.0000000 16.8686593 0.0000000 -4.4008363 0.0000000 20.2122231
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multiplicity 2 0 0 0 2 0 0 0 1
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natom 64
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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 8.4
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#OPTIONAL_INPUT_VARIABLES
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ngqpt2 10 10 10
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use_ideal_positions 0
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tolmotifinboxmatch 6d-2 9.d-3 7.d-2
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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 = t07
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#%% [files]
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#%% files_to_test =
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#%% t07.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t07omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t07thermo.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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#%% Plutonium (monoclinic with 16 atoms) with 64 atoms at T = 300 K.
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#%% topics = aTDEP
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#%%<END TEST_INFO>
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