[Wien] LSMO GGA+U

2010-06-23 Thread Osama Yassin
Department of Physics, Faculty of Science Taibah University Almadeenah Almonawarh K. of Saudi Arabia -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100623/fe5d2681/attachment-0001.htm

[Wien] volume optimization

2010-06-23 Thread Peter Blaha
Do you have a spin-polarized case and did not modify optimize.job to change from run_lapw to runsp_lapw ?? sandeep chettri schrieb: In the volume optimization how to solve the following error in the performing run optimize.job /The error file is in lapw1.error,/ /The message in it is/

[Wien] energy in SCF NOT CONVERGED

2010-06-23 Thread celhin
Dear Wien users, I made a calculation but as you can see below, the energy in SCF has NOT CONVERGED. In addition, I have no error message. How can I finished my calculations? Best regards, C?line Hin. Successfully completed. Resource usage summary: CPU time : 3481.45 sec. Max

[Wien] energy in SCF NOT CONVERGED

2010-06-23 Thread Stefaan Cottenier
I made a calculation but as you can see below, the energy in SCF has NOT CONVERGED. In addition, I have no error message. How can I finished my calculations? You reached the default maximum of 40 iterations. Just re-issue your run(sp)_lapw command with as extra switch -NI. This continues

[Wien] LSMO GGA+U

2010-06-23 Thread Lukasz Plucinski
Dear Prof. Yassin, and WIEN experts, I guess you mean I should change nsic from 0 to 1. Actually I realized this already yesterday, and it makes my band structure more similar to Chikamatsu et al., however, there are still clear differences mainly in the oxygen derived bands. Does it make