NormalMode # Unit cell definition brav 7 0 natom_unitcell 5 xred_unitcell 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.000000000e-01 5.000000000e-01 5.000000000e-01 0.000000000e+00 5.000000000e-01 5.000000000e-01 5.000000000e-01 0.000000000e+00 5.000000000e-01 5.000000000e-01 5.000000000e-01 0.000000000e+00 typat_unitcell 3 2 1 1 1 # Supercell definition multiplicity 2.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 2.00 temperature 495.05 # Computation details nstep_max 101 nstep_min 1 Rcut 7.426 # Optional inputs Ngqpt2 2 2 2 TheEnd # XG20191126 : the comparison of the omega.dat file has been suppressed, because on the new reference machine, # the results were not reproducible. Strange ... And to be clarified ... # t37omega.dat, tolnlines = 2, tolabs = 2e-5, tolrel = 1.01, fld_options = -medium; #%% #%% [setup] #%% executable = atdep #%% md_hist = t37_HIST.nc #%% [files] #%% files_to_test = #%% t37.out, tolnlines = 1, tolabs = 0, tolrel = 0, fld_options = -medium; #%% t37thermo.dat, tolnlines = 0, tolabs = 0, tolrel = 0, fld_options = -medium; #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = J. Bieder #%% keywords = atdep #%% description = #%% test a-TDEP #%% topics = a-TDEP #%%