[Wien] w2web in version 11

2011-06-14 Thread Peter Blaha
Dear WIEN users, I was just informed by Tomohiko Tasaka that the current WIEN2k_11 version does not include updates for w2web. A new version of SRC_w2web.tar.gz is on our download page. It include support for Telnes3, corrects plotting incompatibilities with recent gnuplot versions and

[Wien] mBJ potential

2011-06-14 Thread TUX naughty
0804A621 Unknown Unknown Unknown stop error -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110614/03b312c0/attachment.htm

[Wien] mBJ potential

2011-06-14 Thread t...@theochem.tuwien.ac.at
Most likely the file Ga0.25Al0.75As.grr is empty instead of containing the value of the average of grad rho/rho. Probably you did not set up the calculation correctly. And first, I would recommend you to try to reproduce (e.g., carbon or neon) the MBJ band gaps which are published [Tran and Blaha,