mirror of https://github.com/abinit/abinit.git
45 lines
1.7 KiB
Plaintext
45 lines
1.7 KiB
Plaintext
NormalMode
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#DEFINE_UNITCELL
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brav 7 -3
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natom_unitcell 1
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xred_unitcell 0.00000000000000000 0.00000000000000000 0.00000000000000000
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typat_unitcell 1
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ntypat 1
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amu 2.6981539000000000000000E+01
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#DEFINE_SUPERCELL
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rprimd 22.908999800000000 0.000000000000000 0.000000000000000 0.000000000000000 22.908999800000000 0.000000000000000 0.000000000000000 0.000000000000000 22.908999800000000
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multiplicity -3 3 3 3 -3 3 3 3 -3
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natom 108
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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 9.000000000000000000E+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 11.450000000000000000000
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#OPTIONAL_INPUT_VARIABLES
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use_ideal_positions 1
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readifc 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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#%% exclude_builders = alps_intel_2025_elpa
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#%% md_hist = t01
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#%% [files]
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#%% files_to_test =
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#%% t01.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t01omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t01thermo.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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#%% Aluminum (fcc) with 108 atoms at T = 900 K. Primitive cell. Write and read IFC.
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#%% topics = aTDEP
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#%%<END TEST_INFO>
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