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