diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py index cf929f16c..92bdb8c2a 100644 --- a/dpgen/generator/run.py +++ b/dpgen/generator/run.py @@ -2097,8 +2097,12 @@ def make_fp_pwscf(iter_index, for ii in fp_tasks: os.chdir(ii) sys_data = dpdata.System('POSCAR').data - sys_data['atom_masses'] = jdata['mass_map'] - ret = make_pwscf_input(sys_data, fp_pp_files, fp_params, user_input = user_input) + sys_data['atom_masses'] = [] + pps = [] + for iii in sys_data['atom_names']: + sys_data['atom_masses'].append(jdata['mass_map'][jdata['type_map'].index(iii)]) + pps.append(fp_pp_files[jdata['type_map'].index(iii)]) + ret = make_pwscf_input(sys_data, pps, fp_params, user_input = user_input) with open('input', 'w') as fp: fp.write(ret) os.chdir(cwd)