You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Hello,
I need to run crest research with the constrain file and after a long try and error, I found that the indexing of the atoms starts at 1. Shall I suggest adding this information in the docs?
thanks so much
The text was updated successfully, but these errors were encountered:
awvwgk
added
the
xtb
Related to the extended tight binding program package
label
Mar 21, 2022
Indeed atomic indexing starts at 1, this seems to be the natural choice as followed by several scientific programming languages (Fortran, Matlab, R, ...). I recently added a check to catch out-of-bound indexing in xtb (see grimme-lab/xtb#602) as well.
Hello,
I need to run crest research with the constrain file and after a long try and error, I found that the indexing of the atoms starts at 1. Shall I suggest adding this information in the docs?
thanks so much
The text was updated successfully, but these errors were encountered: