mirror of https://github.com/abinit/abinit.git
41 lines
1.7 KiB
Plaintext
41 lines
1.7 KiB
Plaintext
#---------------------------------------------------------------
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#Information about the DDB
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#---------------------------------------------------------------
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ngqpt = 4 4 4 # Mesh of Q-points in the DDB (by default == 1 1 1)
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dipdip = 1 #(Default is 1)recompute the dipole-dipole interaction.
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#---------------------------------------------------------------
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#Inputs for the molecular dynamics:
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#---------------------------------------------------------------
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dynamics = 25 # Molecular dynamic flag
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ncell = 6 6 6 # Size of the supercell for the simulation
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hmctt = 40 #Number of timesteps for hybrid monte carlo trial trajectory using the NPT mover (dynamics 13)
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ntime = 200 #Number of timesteps
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nctime = 80 #Number of timesteps after which a timestipe is printed to the _HIST.nc file
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temperature = 300 # Temperature of the simulation (default = 325K).
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dtion = 30 # Delta Time for IONs (default 100 , one atomic time unit is 2.42e-17 seconds)
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = multibinit
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#%% input_ddb = tmulti_l_6_DDB
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#%% need_cpp_vars = HAVE_XML
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#%% coeff_xml = tmulti_l_8_1.xml
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#%% [files]
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#%% files_to_test =
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#%% tmulti_l_8_1.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, 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 = L. BASTOGNE
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#%% keywords = Effective potential, multibinit
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#%% description =
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#%% running a molecular dynamics using an effective lattice model
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#%% topics = LatticeModel
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#%%<END TEST_INFO>
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