LAM = 1.5233e-22 * Egam**6 - 1.2061e-17 * Egam**5 + 2.5484e-13 * Egam**4 + 1.6593e-10 * Egam**3 + 1.9332e-06 * Egam**2 + 1.1043e-02 * Egam exp_const = 4 * kvect / LAM auc = unitcell.a * unitcell.b * np.sin(unitcell.gamma) #/expconstant/end# #globalsetting/end# #--set instrument--# #/instrument/begin# inst = model.Instrument(wavel=wal, alpha=2.0) #/instrument/end# #--set bulk slab--# #/bulk/begin# bulk = model.Slab() bulk_file = 'Cu100_bulk.str' tool_box.add_atom_in_slab(bulk, os.path.join(batch_path_head, bulk_file)) #/bulk/end# #--set surface slabs--# #/surfaceslab/begin# surface_slab_head = 'Cu100_surface_' use_same_tag = 1 for i in range(num_surface_slabs): globals()['surface_{}'.format(i + 1)] = model.Slab(c=1.0) if use_same_tag == None: tag = i + 1 else: tag = use_same_tag tool_box.add_atom_in_slab( globals()['surface_{}'.format(i + 1)], os.path.join(batch_path_head,
##<Setting electron density constraint>## if electron_density_constraint: predefined_e_density=domain_creator.extract_e_density_info_muscovite(file=os.path.join(output_file_path,'temp_plot_eden')) #globalsetting/end# #--set instrument--# #/instrument/begin# inst = model.Instrument(wavel = wal, alpha = 2.0) #/instrument/end# #--set bulk slab--# #/bulk/begin# bulk = model.Slab() bulk_file = 'muscovite_001_bulk_u_corrected_new.str' tool_box.add_atom_in_slab(bulk,os.path.join(batch_path_head,bulk_file), height_offset = height_offset) #/bulk/end# #--set surface slabs--# #/surfaceslab/begin# surface_slab_head = 'muscovite_001_surface_AlSi_u_corrected_new_' use_same_tag = 1 #only consider one domain for now if num_surface_slabs != 1: num_surface_slabs = 1 for i in range(num_surface_slabs): globals()['surface_{}'.format(i+1)] = model.Slab(c = 1.0) if use_same_tag == None: tag = i+1 else: tag = use_same_tag