NormalMode #DEFINE_UNITCELL brav 7 -3 natom_unitcell 3 xred_unitcell 0.0 0.0 0.0 0.25 0.25 0.25 -0.25 -0.25 -0.25 typat_unitcell 1 2 2 ntypat 2 amu 2.38028900E+02 1.59994000E+01 #DEFINE_SUPERCELL rprimd 0.0000000 20.5443991 20.5443991 20.5443991 0.0000000 20.5443991 20.5443991 20.5443991 0.0000000 multiplicity 4 0 0 0 4 0 0 0 4 natom 192 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 temperature 1200 #DEFINE_COMPUTATIONAL_DETAILS nstep_max 20 nstep_min 1 rcut 10.5 #OPTIONAL_INPUT_VARIABLES bzpath 5 G X Xp G L use_ideal_positions 1 dielec_constant 5.2 born_charge 5.31 -2.655 ngqpt1 6 6 6 enunit 1 TheEnd #%% #%% [setup] #%% executable = atdep #%% md_hist = t20 #%% [files] #%% files_to_test = #%% t20.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t20omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t20thermo.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) #%% UO2 (fluorite) with 192 atoms at T = 1200 K. With LOTO. #%% topics = aTDEP #%%