mirror of https://github.com/abinit/abinit.git
45 lines
1.3 KiB
Plaintext
45 lines
1.3 KiB
Plaintext
NormalMode
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#DEFINE_UNITCELL
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brav 5 0
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angle 57.48
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natom_unitcell 2
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xred_unitcell -0.004449463141318801 -0.0044494322694859 -0.004449462789023102 0.5294494635274445 0.5294494325470288 0.5294494625473282
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typat_unitcell 1 2
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ntypat 2
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amu 72.63 127.6
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#DEFINE_SUPERCELL
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rprimd -32.05716248629564 18.50821139091836 27.72467280707896 0.0 -37.01642278183672 27.72467280707896 32.05716248629564 18.50821139091836 27.72467280707896
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multiplicity -4.0 4.0 4.0 4.0 -4.0 4.0 4.0 4.0 -4.0
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natom 512
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typat 256*1 256*2
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temperature 300.0
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#DEFINE_COMPUTATIONAL_DETAILS
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nstep_max 21
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nstep_min 1
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rcut 8.3
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#OPTIONAL_INPUT_VARIABLES
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enunit 3
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use_ideal_positions 0
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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 = t38
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#%% [files]
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#%% files_to_test =
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#%% t38.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t38omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t38thermo.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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#%% GeTe (rhombohedral) with 512 atoms at T = 300 K
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#%% topics = aTDEP
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#%%<END TEST_INFO>
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