NormalMode #DEFINE_UNITCELL brav 7 -3 natom_unitcell 2 xred_unitcell 0.0 0.0 0.0 0.25 0.25 0.25 typat_unitcell 1 1 #DEFINE_SUPERCELL multiplicity -3 3 3 3 -3 3 3 3 -3 temperature 3.00000000E+02 #DEFINE_COMPUTATIONAL_DETAILS nstep_max 20 nstep_min 1 rcut 15.3 #OPTIONAL_INPUT_VARIABLES order 3 5. use_ideal_positions 1 ngqpt1 6 6 6 ngqpt2 12 12 12 enunit 1 TheEnd #%% #%% [setup] #%% executable = atdep #%% exclude_builders = bob_gnu_7.5_openmp #%% md_hist = t25 #%% [files] #%% files_to_test = #%% t25.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t25omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t25thermo.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t25thermo3.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) #%% Silicon (diamond) with 216 atoms at T = 300 K. With a NetCDF file. #%% topics = aTDEP #%%