Re: [Wien] no energy limits found for l=0

2013-06-27 Thread Peter Blaha
wien@zeus.theochem.tuwien.ac.at *Sent:* Wednesday, 26 June 2013, 23:33 *Subject:* Re: [Wien] no energy limits found for l=0 Are you sure you need RKmax=9 ??? For cells with very different RMTs for different atoms this may lead to QTL-B errors. On 06/26/2013 08:05 PM, Saba Sabeti wrote: Dear all

[Wien] no energy limits found for l=0

2013-06-26 Thread Saba Sabeti
Dear all users, Greetings, I would be so thankful if you guide me in solving my problem. I have encountered to this error : FORTRAN STOP L2main- QTL-B, while running scf of a topological supercell considering SO coupling I could remove it by reducing mixing factor from 0.2 to 0.1, while running