How to set pomass for different elements in calc.set()?

ASE
,
1

Hi,

ASE supplies a powerful and comfortable interface with VASP. Today, I want to set the mass of element H from 1 to 2(deuterium)，which can be achieved by setting the parameter “pomass”. But it seems that in ase method cal.set(pomass=x), x can only be a float number. I want set cal.set(pomass=63.546 12.011 2.000 16.000) because there are 4 element types in system and H is the third one but it gave an error.

So how can i set pomass value in ase if my system have more than two element types?

Thank you for your help!

2

By trying, i have a temporary method to solve this problem:
changing the ‘pomass’ from float_keys to list_float_keys in source code create_input.py, the pomass can successfully get list parameter like calc.set(pomass=63.546 12.011 2.000 16.000)

# add the following code in the main running file
from ase.calculators.vasp import create_input
create_input.float_keys.remove('pomass')
create_input.list_float_keys.append('pomass')