NormalMode #DEFINE_UNITCELL brav 7 -3 natom_unitcell 1 xred_unitcell 0.0 0.0 0.0 typat_unitcell 1 ntypat 1 amu 1.96966540E+02 #DEFINE_SUPERCELL rprimd 30.3576000 0.0000000 0.0000000 0.0000000 30.3576000 0.0000000 0.0000000 0.0000000 30.3576000 multiplicity -4 4 4 4 -4 4 4 4 -4 natom 256 typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 temperature 300 #DEFINE_COMPUTATIONAL_DETAILS nstep_max 20 nstep_min 1 rcut 15.1788 #OPTIONAL_INPUT_VARIABLES use_weights 1 use_ideal_positions 1 order 4 5. 5. TheEnd #%% #%% [setup] #%% executable = atdep #%% md_hist = t35 #%% [files] #%% files_to_test = #%% t35.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t35omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t35thermo.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t35thermo3.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% authors = F. Bottin & J. Bouchet #%% keywords = atdep #%% description = #%% test aTDEP (4th order) #%% Gold (fcc) with 256 atoms at T = 300 K. With reweighting. #%% topics = aTDEP #%%