[Wien] iterative diagonalization crashes

2012-01-09 Thread Peter Blaha
After an increase of the basisset you have to use -it1 (or better -it2). In particular it is important that you recreate case.storeHinv files. (you can also use:touch .noHinvor eventouch .fulldiag Am 08.01.2012 15:10, schrieb katrusiat: Dear Wien2k developers, I have a problem

[Wien] plot wave function with lapw7

2012-01-09 Thread archieve mail
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120109/dc4180be/attachment.htm

[Wien] about the MBJ potential

2012-01-09 Thread Peter Blaha
The new MBJ potential can improve the band gap calculation of semiconductor and insulator according. Does it improve other electronic properties' calculation, such as DOS, ED or ELNES? Of course, when the gap is improved, also DOS or ELNES are improved. Is it necessary to use MBJ

[Wien] Space group clarification

2012-01-09 Thread Gavin Abo
Someone can correct me if I'm wrong, but I think w2web only takes R-3m in rhombohedral. So if you have a R-3m in hexagonal, you have to convert your hexagonal structure to rhombohedral. Then, input the rhombohedral values into w2web for the R lattice. Two methods you could use to convert: