NormalMode #DEFINE_UNITCELL brav 7 0 natom_unitcell 2 xred_unitcell 0.0 0.0 0.0 0.5 0.5 0.5 typat_unitcell 1 2 ntypat 2 amu 2.43050000E+01 1.59994000E+01 #DEFINE_SUPERCELL rprimd 16.4446695 0.0000000 0.0000000 0.0000000 16.4446695 0.0000000 0.0000000 0.0000000 16.4446695 multiplicity 4 0 0 0 4 0 0 0 4 natom 128 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 temperature 2.00000000E+03 #DEFINE_COMPUTATIONAL_DETAILS nstep_max 20 nstep_min 1 rcut 7.50 #OPTIONAL_INPUT_VARIABLES order 3 5. bzpath 6 X G M R G X use_ideal_positions 1 dielec_constant 3.0 born_charge 1.75 -1.75 ngqpt1 6 6 6 ngqpt2 12 12 12 enunit 1 TheEnd #%% #%% [setup] #%% executable = atdep #%% exclude_builders = bob_gnu_7.5_openmp #%% md_hist = t24 #%% [files] #%% files_to_test = #%% t24.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t24omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t24thermo.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium; #%% t24thermo3.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) #%% MgO (B2) with 128 atoms at T = 2000 K. With LOTO. #%% topics = aTDEP #%%