Re: [Wien] Berrypi_GGA+U+SO

2020-09-14 Thread Rubel, Oleg
] Berrypi_GGA+U+SO The issue in your calculation case as given by the "(x) w2waddsp: neither mmn nor amn files present" message is probably due to the known WIEN2k 14.2 bug reported in the post: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15074.html The WIEN2k versio

Re: [Wien] Berrypi_GGA+U+SO

2020-09-14 Thread Gavin Abo
The issue in your calculation case as given by the "(x) w2waddsp: neither mmn nor amn files present" message is probably due to the known WIEN2k 14.2 bug reported in the post: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15074.html The WIEN2k version 19.2 has fixed code as

Re: [Wien] Berrypi_GGA+U+SO

2020-09-14 Thread Laurence Marks
The most obvious statement: there have been numerous bug fixes since 14.2 which is ~ 5 years old and obsolete. Please update to 19.2. It is unlikely that anyone has a 14.2 version running and will be prepared to fix obsolete code. _ Professor Laurence Marks "Research is to see what everybody