NormalMode #DEFINE_UNITCELL brav 5 0 angle 57.527657446500584 natom_unitcell 2 xred_unitcell -2.3408578812E-01 -2.3408578812E-01 -2.3408578812E-01 2.3408578812E-01 2.3408578812E-01 2.3408578812E-01 typat_unitcell 1 1 ntypat 1 amu 2.08980370E+02 #DEFINE_SUPERCELL rprimd 17.08348228676142 -9.8631530969579106 29.516963716637118 0 19.726306193915821 29.516963716637118 -17.08348228676142 -9.8631530969579106 29.516963716637118 multiplicity 4 0 0 0 4 0 0 0 4 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 temperature 300 #DEFINE_COMPUTATIONAL_DETAILS nstep_max 20 nstep_min 1 rcut 14. #OPTIONAL_INPUT_VARIABLES order 3 5. use_ideal_positions 0 TheEnd #%% #%% [setup] #%% executable = atdep #%% md_hist = t22 #%% [files] #%% files_to_test = #%% t22.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t22omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t22thermo.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t22thermo3.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 (3rd order) #%% Bismuth (rhombohedral) with 128 atoms at T = 300 K. #%% topics = aTDEP #%%