mirror of https://github.com/abinit/abinit.git
55 lines
2.3 KiB
Plaintext
55 lines
2.3 KiB
Plaintext
##############################################################################
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#Test for multibinit. Impose symmetry for relaxation
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##############################################################################
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#---------------------------------------------------------------
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#Print the model into XML file:
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#---------------------------------------------------------------
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prt_model = 0
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ngqpt = 2 2 2 # 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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dynamics = 2 # Molecular dynamic flag:
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# 0 = default, do nothing,
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# 12 = NVT simulation,
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# 13 = NPT simulation.
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ncell = 2 2 1 # Size of the supercell for the simulation
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dyn_chksym = 1 #Check and impose symmetry of start structure
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dyn_tolsym = 1d-8
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ntime = 20 # Number of step in the simulation.
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nctime = 1 # NetCdf TIME between output of molecular dynamics informations (default = 1)
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temperature = 300 # Temperature of the simulation (default = 325K).
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dtion = 40 # Delta Time for IONs. Default is 100 , one atomic time unit is 2.418884e-17 seconds.
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strtarget = 3*0 3*0 # Target the stress tensor (in GPA)
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restartxf = -3 # RESTART from (X,F) history, see:
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# http://www.abinit.org/doc/helpfiles/for-v7.10/input_variables/varrlx.html#restartxf
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# In case of multibinit the best case are (need _HIST file):
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# restartxf = -1 load all the previous time steps
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# restartxf = -3 just load the last step of the previous dymanics
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optcell = 2 # Relaxation of the cell (0 nothing,1 only acell (uniform), 2 acell+rprim)
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = multibinit
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#%% input_ddb = t101.ddb
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#%% coeff_xml = t101_coeffs.xml
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#%% [shell]
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#%% pre_commands =
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#%% iw_cp p4mbm.nc t101.abo_HIST.nc
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#%% [files]
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#%% files_to_test =
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#%% t101.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -hard;
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = M. M. Schmitt
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#%% keywords = Effective potential, multibinit
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#%% description =
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#%% Impose p4mbm symmetry to relaxation with Broyden algoritm and effective potential in
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#%% Multibinit
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#%% topics = LatticeModel,DynamicsMultibinit
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#%%<END TEST_INFO>
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