############################################################################## #Test for multibinit, read DDB and generate the effective potential into XML file ############################################################################## prt_model = 1 energy_reference = -1.7145176622E+01 dipdip = 1 dipdip_prt = 1 ngqpt = 1 1 1 ! Monkhorst-Pack indices nph1l = 8 qph1l = 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 0.00000000E+00 0.00000000E+00 0.50000000E+00 1.000E+00 0.00000000E+00 0.50000000E+00 0.00000000E+00 1.000E+00 0.00000000E+00 0.50000000E+00 0.50000000E+00 1.000E+00 0.50000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 0.50000000E+00 0.00000000E+00 0.50000000E+00 1.000E+00 0.50000000E+00 0.50000000E+00 0.00000000E+00 1.000E+00 0.50000000E+00 0.50000000E+00 0.50000000E+00 1.000E+00 ncell = 2 2 2 dynamics = 12 temperature = 1000 ntime = 50 #%% #%% [setup] #%% executable = multibinit #%% exclude_builders = graphene_gnu_9.[23]_macports #%% input_ddb = t09.ddb.in #%% [files] #%% files_to_test = #%% t09.out, tolnlines = 2, tolabs = 1.150e-05, tolrel = 2.4e-05, fld_options = -easy; #%% t09_model.xml, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = A. MARTIN #%% keywords = Effective potential, multibinit #%% description = #%% read ddb and generate effective potential in XML file #%% topics = LatticeModel,DynamicsMultibinit #%%