mirror of https://github.com/abinit/abinit.git
43 lines
1.1 KiB
Plaintext
43 lines
1.1 KiB
Plaintext
NormalMode
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#DEFINE_UNITCELL
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brav 7 -3
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natom_unitcell 2
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xred_unitcell 0.0 0.0 0.0 0.25 0.25 0.25
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typat_unitcell 1 1
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#DEFINE_SUPERCELL
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multiplicity -3 3 3 3 -3 3 3 3 -3
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temperature 3.00000000E+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 15.3
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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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ngqpt1 6 6 6
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ngqpt2 12 12 12
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enunit 1
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together 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 = t32
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#%% [files]
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#%% files_to_test =
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#%% t32.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t32omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t32thermo.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
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#%% t32thermo3.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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#%% Silicon (diamond) with 216 atoms at T = 300 K. With a NetCDF file.
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#%% topics = aTDEP
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#%%<END TEST_INFO>
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