mirror of https://github.com/abinit/abinit.git
44 lines
1.6 KiB
Plaintext
44 lines
1.6 KiB
Plaintext
##############################################################################
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#Test for multibinit, read DDB and generate the effective potential into XML file
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##############################################################################
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prt_model = 1
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energy_reference = -1.7145176622E+01
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dipdip = 1
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dipdip_prt = 1
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ngqpt = 1 1 1 ! Monkhorst-Pack indices
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nph1l = 8
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qph1l = 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00
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0.00000000E+00 0.00000000E+00 0.50000000E+00 1.000E+00
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0.00000000E+00 0.50000000E+00 0.00000000E+00 1.000E+00
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0.00000000E+00 0.50000000E+00 0.50000000E+00 1.000E+00
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0.50000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00
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0.50000000E+00 0.00000000E+00 0.50000000E+00 1.000E+00
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0.50000000E+00 0.50000000E+00 0.00000000E+00 1.000E+00
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0.50000000E+00 0.50000000E+00 0.50000000E+00 1.000E+00
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ncell = 2 2 2
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dynamics = 12
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temperature = 1000
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ntime = 50
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = multibinit
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#%% input_ddb = t09.ddb.in
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#%% [files]
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#%% files_to_test =
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#%% t09.abo, tolnlines = 2, tolabs = 1.150e-05, tolrel = 2.4e-05, fld_options = -easy;
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#%% t09_model.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = A. MARTIN
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#%% keywords = Effective potential, multibinit
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#%% description =
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#%% read ddb and generate effective potential in XML file
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#%% topics = LatticeModel,DynamicsMultibinit
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#%%<END TEST_INFO>
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