oxi_state and oxi_range

[Viridi Bang]

Hi.

I'm trying to generate the input file only for the oxidation states of Ga=+3 and As=-3 as below.

pycdt generate_input --structure_file POSCAR --nmax 128 --input_settings_file input.yaml --oxi_state Ga 3 As -3

However, the seven folders (charge_0, charge_1, charge_2, charge_3, charge_-1, charge_-2, charge_-3) are created, the same as a result without the "oxi_state" setting.

I also attach the pycdt_generate_input.log.

[pycdt_generate_input.log]

2021-06-30 21:26:47,692 - root - INFO - MPID: None

2021-06-30 21:26:47,692 - root - INFO - structure file: POSCAR

2021-06-30 21:26:47,692 - root - INFO - Max. no of atoms in the supercell supercell: 128

2021-06-30 21:26:47,693 - root - INFO - oxi_state: [['Ga', '3']]

2021-06-30 21:26:47,693 - root - INFO - oxi_range: None

2021-06-30 21:26:47,693 - root - INFO - antisites: True

2021-06-30 21:26:47,693 - root - INFO - struct_type: semiconductor

2021-06-30 21:26:47,693 - root - INFO - include_interstitials?: False

2021-06-30 21:26:47,693 - root - INFO - interstitials elements: ['As', '-3']

How to solve this problem?

Best,

Bang

[Bharat Medasani]

If I remember correctly, the --oxi_state flag has to be repeated for each case. So your command will become 

pycdt generate_input --structure_file POSCAR --nmax 128 --input_settings_file input.yaml --oxi_state Ga 3 --oxi_state As -3