mirror of https://github.com/abinit/abinit.git
47 lines
1.6 KiB
Plaintext
47 lines
1.6 KiB
Plaintext
##############################################################################
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#Test for multibinit, just read xml and generate the effective potential into XML file
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# without regeneration of dipole-dipole just reading xml
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##############################################################################
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prt_model = 2
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#---------------------------------------------------------------
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#Generation of the IFC
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#---------------------------------------------------------------
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dipdip = 0
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dipdip_prt = 1
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#---------------------------------------------------------------
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#Inputs for the fitted coefficients
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#---------------------------------------------------------------
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ncoeff = 4
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coefficients = 4.57647e-02 -2.02737e-03 -4.88691e-02 2.09467e-03
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#--------------------------------------------------------------
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#Monte carlo / molecular dynamics
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#--------------------------------------------------------------
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dynamics = 13
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ncell = 3 3 3
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temperature = 1000
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ntime = 50
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optcell = 2
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = multibinit
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#%% system_xml = t06_sys.xml
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#%% coeff_xml = t06_coeff.xml
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#%% [files]
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#%% files_to_test =
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#%% t06.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
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#%% t06_sys.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
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#%% t06_coeffs.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
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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 xml and generate effective potential and run NPT simulation
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#%% topics = LatticeModel,DynamicsMultibinit
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#%%<END TEST_INFO>
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