NormalMode #DEFINE_UNITCELL brav 3 3 natom_unitcell 2 xred_unitcell 0.0 0.0 0.0 -0.2022 0.2022 0.5 #xred_unitcell 0.0 0.1011 -0.25 0.0 -0.1011 0.25 #xred_unitcell 0.0 0.2022 0.0 0.0 0.0 0.5 typat_unitcell 1 1 ntypat 1 amu 2.38028900E+02 #DEFINE_SUPERCELL rprimd 32.3700000 0.0000000 0.0000000 0.0000000 22.1860000 0.0000000 0.0000000 0.0000000 28.1010000 multiplicity 6 6 0 -2 2 0 0 0 3 natom 144 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 temperature 300 #DEFINE_COMPUTATIONAL_DETAILS nstep_max 20 nstep_min 1 rcut 11.09 #OPTIONAL_INPUT_VARIABLES use_ideal_positions 1 enunit 1 TheEnd #%% #%% [setup] #%% executable = atdep #%% md_hist = t14 #%% [files] #%% files_to_test = #%% t14.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t14omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t14thermo.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 (C-face centered orthorombic with 2 atoms) with 144 atoms at T = 300 K. #%% topics = aTDEP #%%