NormalMode #DEFINE_UNITCELL brav 7 -1 natom_unitcell 1 xred_unitcell 0.0 0.0 0.0 typat_unitcell 1 ntypat 1 amu 2.38028900E+02 #DEFINE_SUPERCELL rprimd 26.0647552 0.0000000 0.0000000 0.0000000 26.0647552 0.0000000 0.0000000 0.0000000 26.0647552 multiplicity 0 4 4 4 0 4 4 4 0 natom 128 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 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 9.00000000E+02 #DEFINE_COMPUTATIONAL_DETAILS nstep_max 20 nstep_min 1 rcut 13.03 #OPTIONAL_INPUT_VARIABLES use_ideal_positions 1 readifc 2 enunit 1 TheEnd #%% #%% [setup] #%% executable = atdep #%% md_hist = t16 #%% [files] #%% files_to_test = #%% t16.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t16omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t16thermo.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 (2nd order) #%% Uranium (bcc) with 128 atoms at T = 900 K. Primitive cell. Write and read IFC. #%% topics = aTDEP #%%