DebugMode #DEFINE_UNITCELL brav 3 0 natom_unitcell 8 xred_unitcell 0.0185 0.0 0.0 -0.0185 -0.202 0.5 0.2685 0.5 0.0 0.2315 0.298 0.5 0.4815 0.0 0.0 -0.4815 -0.202 0.5 -0.2685 0.5 0.0 -0.2315 0.298 0.5 typat_unitcell 1 1 1 1 1 1 1 1 ntypat 1 amu 2.38028900E+02 #DEFINE_SUPERCELL rprimd 21.4400000 0.0000000 0.0000000 0.0000000 22.1720000 0.0000000 0.0000000 0.0000000 27.9840000 multiplicity 2 0 0 0 2 0 0 0 3 natom 96 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 50 #DEFINE_COMPUTATIONAL_DETAILS nstep_max 20 nstep_min 1 rcut 10.72 #OPTIONAL_INPUT_VARIABLES use_ideal_positions 1 tolmotifinboxmatch 5.d-2 1.d-2 5.d-2 enunit 1 TheEnd #%% #%% [setup] #%% executable = atdep #%% exclude_builders = bob_gnu_7.5_openmp #%% md_hist = t15 #%% [files] #%% files_to_test = #%% t15.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t15omega.dat, tolnlines = 6, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t15thermo.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 (orthorombic with 8 atoms) with 96 atoms at T = 50 K. Debug mode. #%% topics = aTDEP #%%