############################################################################## #Test for multibinit. Impose atom constraints for relaxation ############################################################################## #--------------------------------------------------------------- #Print the model into XML file: #--------------------------------------------------------------- prt_model = 0 ngqpt = 2 2 2 # Mesh of Q-points in the DDB (by default == 1 1 1) dipdip = 1 #(Default is 1)recompute the dipole-dipole interaction. dynamics = 2 # Molecular dynamic flag: # 0 = default, do nothing, # 12 = NVT simulation, # 13 = NPT simulation. ncell = 2 2 1 # Size of the supercell for the simulation ntime = 20 # Number of step in the simulation. nctime = 1 # NetCdf TIME between output of molecular dynamics informations (default = 1) temperature = 300 # Temperature of the simulation (default = 325K). dtion = 40 # Delta Time for IONs. Default is 100 , one atomic time unit is 2.418884e-17 seconds. strtarget = 3*0 3*0 # Target the stress tensor (in GPA) restartxf = -3 # RESTART from (X,F) history, see: # http://www.abinit.org/doc/helpfiles/for-v7.10/input_variables/varrlx.html#restartxf # In case of multibinit the best case are (need _HIST file): # restartxf = -1 load all the previous time steps # restartxf = -3 just load the last step of the previous dymanics optcell = 2 # Relaxation of the cell (0 nothing,1 only acell (uniform), 2 acell+rprim) natfix = 1 iatfix = 16 natfixx 2 iatfixx = 3 4 natfixy = 1 iatfixy = 5 natfixz = 3 iatfixz = 6 9 10 #%% #%% [setup] #%% executable = multibinit #%% input_ddb = t102.ddb #%% coeff_xml = t102_coeffs.xml #%% [shell] #%% pre_commands = #%% iw_cp p4mbm.nc t102.abo_HIST.nc #%% [files] #%% files_to_test = #%% t102.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -hard; #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = M. M. Schmitt #%% keywords = Effective potential, multibinit #%% description = #%% Impose a few random constraints to relaxation with Broyden and effective potential #%% topics = LatticeModel,DynamicsMultibinit #%%