tfold2bloch_1o_DS2_WFK # WFK file 1 2 3 # x y z integers giving the multiplicity # in the corresponding directions used when constructing the supercell #%% #%% [setup] #%% executable = fold2Bloch #%% test_chain = tfold2bloch_1.in, tfold2bloch_2.in #%% [files] #%% files_to_test = #%% tfold2bloch.f2b, tolnlines=100, tolabs=0.1, tolrel=0.2; ######%% tfold2bloch_2.out, tolnlines=0, tolabs=0.000e+00, tolrel=0.000e+00; #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = O. Rubel #%% keywords = FOLD2BLOCH #%% description = #%% H6 Supercell #%% Generates a 6 atom Hydrogen supercell with the multiplicity of 1:2:3 (x:y:z) #%% Produce WFK file to be analyzed with fold2bloch #%%