Hi all,

I tried to generate the potential written to ASCII file using the keyword WRITE_FORMATTED_POTENTIAL : TRUE in the file .param, but the file .pot_fmt was not generated.

Abaixo, segue a descrição da palavra-chave na Ajuda do Materials Studio / CASTEP:

WRITE_FORMATTED_POTENTIAL(.param)

Keyword type

Logical

Description

This keyword specifies whether the final local potential is written to an  ASCII file called seedname.pot_fmt.

The default value of this parameter is FALSE.

Example

WRITE_FORMATTED_POTENTIAL : TRUE

I need the potential to make other calculations, but the file generated in CASTEP is in binary format. The use keyword

WRITE_FORMATTED_POTENTIAL has not been successful...

Therefore, I would like to know is there any perl script that can extract this information from the .xsd file (volumetric data) or how to fix the keyword WRITE_FORMATTED_POTENTIAL.

Regards,

Francisco