mirror of https://github.com/abinit/abinit.git
45 lines
1.6 KiB
Plaintext
45 lines
1.6 KiB
Plaintext
NormalMode
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#DEFINE_UNITCELL
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brav 3 3
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natom_unitcell 2
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xred_unitcell 0.0 0.0 0.0 -0.2022 0.2022 0.5 #xred_unitcell 0.0 0.1011 -0.25 0.0 -0.1011 0.25 #xred_unitcell 0.0 0.2022 0.0 0.0 0.0 0.5
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typat_unitcell 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 32.3700000 0.0000000 0.0000000 0.0000000 22.1860000 0.0000000 0.0000000 0.0000000 28.1010000
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multiplicity 6 6 0 -2 2 0 0 0 3
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natom 144
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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 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 11.09
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#OPTIONAL_INPUT_VARIABLES
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order 4 5. 5.
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use_ideal_positions 1
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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 = t33
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#%% [files]
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#%% files_to_test =
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#%% t33.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t33omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t33thermo.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t33thermo3.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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#%% Uranium (orthorombic with 2 atoms) with 144 atoms at T = 300 K.
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#%% topics = aTDEP
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#%%<END TEST_INFO>
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