Troubleshooting

1. The most common problem is whether two settings correspond with each other, including:

   • The order of elements in type_map and mass_map and fp_pp_files.

   • Size of init_data_sys and init_batch_size.

   • Size of sys_configs and sys_batch_size.

   • Size of sel_a and actual types of atoms in your system.

   • Index of sys_configs and sys_idx.

2. Please verify the directories of sys_configs. If there isn’t any POSCAR for 01.model_devi in one iteration, it may happen that you write the false path of sys_configs.

3. Correct format of JSON file.

4. The frames of one system should be larger than batch_size and numb_test in default_training_param. It happens that one iteration adds only a few structures and causes error in next iteration’s training. In this condition, you may let fp_task_min be larger than numb_test.