Not writing all the atom species in the OUTCAR
Posted: Mon Oct 28, 2013 12:52 pm
Dear users,
while I was extracting some information from the OUTCAR file, I found what I think is a bug.
If you have more than 10 atom types in your POSCAR, the last 11-X are not written in the OUTCAR.
If you check at the line:
"ions per type = ..." in the OUTCAR, it reports at most 10 atom groups.
Please, if possible correct it in the next version,
and thank you in advance for listening (actually, reading ??),
Luca
while I was extracting some information from the OUTCAR file, I found what I think is a bug.
If you have more than 10 atom types in your POSCAR, the last 11-X are not written in the OUTCAR.
If you check at the line:
"ions per type = ..." in the OUTCAR, it reports at most 10 atom groups.
Please, if possible correct it in the next version,
and thank you in advance for listening (actually, reading ??),
Luca