Atomic symbols "Si1" and "Si2" in output file shown as "Si"

GULP
1

Dear All,
In the input file of an MD run, I specify two inequivalent species as “Si1” and “Si2”;
but in the output xyz file they are not distinguished and all written as “Si”.
Is there any way to make the code to distinguish them in the output file as well?
Thanks in advance.
Mahmoud

2

Hi Mahmoud
GULP output will retain Si1/Si2, but you’re looking at an XYZ file. External file formats may not allow the specification of anything other that the element symbol. Of course you know the number order of the atoms and so you can still post-process the atoms separately for analysis anyway.
Regards,
Julian

3

Dear Julian,
Hi.
Thank you so much for your comment. I will follow your advice.

Kind regards,
Mahmoud