t23.ddb.out DDB for BaTiO3-cubic, a=7.5589, 45Ha, 10SP IBZ, SCI=0. (G and X only) 14 t23.ddb.Ba.G.in t23.ddb.Ti.G.in t23.ddb.O1.G.in t23.ddb.O2.G.in t23.ddb.Ef.G.in t23.ddb.Bax.X.in t23.ddb.Baz.X.in t23.ddb.O1x.X.in t23.ddb.O1y.X.in t23.ddb.O1z.X.in t23.ddb.O2x.X.in t23.ddb.O2z.X.in t23.ddb.Tix.X.in t23.ddb.Tiz.X.in #%% #%% [setup] #%% executable = mrgddb #%% test_chain = t23.in, t24.in #%% [files] #%% files_to_test = #%% t23.ddb.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% extra_inputs = t23.ddb.Ba.G.in.gz, t23.ddb.Ti.G.in.gz, t23.ddb.O1.G.in.gz, t23.ddb.O2.G.in.gz, t23.ddb.Ef.G.in.gz, t23.ddb.Bax.X.in.gz, t23.ddb.Baz.X.in.gz, t23.ddb.O1x.X.in.gz, t23.ddb.O1y.X.in.gz, t23.ddb.O1z.X.in.gz, t23.ddb.O2x.X.in.gz, t23.ddb.O2z.X.in.gz, t23.ddb.Tix.X.in.gz, t23.ddb.Tiz.X.in.gz #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = #%% authors = Unknown #%% description = #%% Generates a DDB for BaTiO3 containing only the 2DTEs at the #%% (0 0 0) and (1/2 0 0) q-points. This is a standalone test of MRGDDB. #%%