mirror of https://github.com/abinit/abinit.git
44 lines
1.7 KiB
Plaintext
44 lines
1.7 KiB
Plaintext
DebugMode
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#DEFINE_UNITCELL
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brav 3 0
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natom_unitcell 8
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xred_unitcell 0.0185 0.0 0.0 -0.0185 -0.202 0.5 0.2685 0.5 0.0 0.2315 0.298 0.5 0.4815 0.0 0.0 -0.4815 -0.202 0.5 -0.2685 0.5 0.0 -0.2315 0.298 0.5
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typat_unitcell 1 1 1 1 1 1 1 1
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ntypat 1
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amu 2.38028900E+02
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#DEFINE_SUPERCELL
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rprimd 21.4400000 0.0000000 0.0000000 0.0000000 22.1720000 0.0000000 0.0000000 0.0000000 27.9840000
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multiplicity 2 0 0 0 2 0 0 0 3
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natom 96
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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 50
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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 10.72
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#OPTIONAL_INPUT_VARIABLES
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use_ideal_positions 1
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tolmotifinboxmatch 5.d-2 1.d-2 5.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 = t15
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#%% [files]
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#%% files_to_test =
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#%% t15.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t15omega.dat, tolnlines = 6, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t15thermo.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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#%% Uranium (orthorombic with 8 atoms) with 96 atoms at T = 50 K. Debug mode.
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#%% topics = aTDEP
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#%%<END TEST_INFO>
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