mirror of https://github.com/abinit/abinit.git
49 lines
1.9 KiB
Plaintext
49 lines
1.9 KiB
Plaintext
NormalMode
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#DEFINE_UNITCELL
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brav 7 -3
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natom_unitcell 3
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xred_unitcell 0.0 0.0 0.0 0.25 0.25 0.25 -0.25 -0.25 -0.25
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typat_unitcell 1 2 2
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ntypat 2
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amu 2.38028900E+02 1.59994000E+01
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#DEFINE_SUPERCELL
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rprimd 0.0000000 20.5443991 20.5443991 20.5443991 0.0000000 20.5443991 20.5443991 20.5443991 0.0000000
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multiplicity 4 0 0 0 4 0 0 0 4
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natom 192
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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 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 1200
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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 10.5
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#OPTIONAL_INPUT_VARIABLES
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order 4 6. 6.
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bzpath 5 G X Xp G L
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use_ideal_positions 1
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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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#%% exclude_builders = bob_gnu_13.2_openmp, atlas_gnu_14.2_openmp
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#%% md_hist = t34
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#%% [files]
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#%% files_to_test =
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#%% t34.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t34omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t34thermo.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t34thermo3.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 (4th order)
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#%% UO2 (fluorite) with 192 atoms at T = 1200 K.
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#%% topics = aTDEP
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#%%<END TEST_INFO>
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