#-------------------------------------------------------------- #molecular dynamics #-------------------------------------------------------------- dynamics = 13 # 13 = NPT simulation. ncell = 4 4 4 # Size of the supercell for the simulation ntime = 1000 # Number of step in the simulation. temperature = 50 # Temperature of the simulation (default = 325K). optcell = 2 # Relaxation of the cell ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## #%% #%% [setup] #%% executable = multibinit #%% system_xml = tmulti1_2_model.xml #%% [files] #%% files_to_test = #%% tmulti1_3.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium; #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = A. MARTIN #%% keywords = Effective potential, multibinit #%% description = #%% read xml file and run a molecular dynamics #%% topics = LatticeModel #%%