[Wien] Regarding Bandstructure

2014-02-25 Thread sikandar azam
Dear All I have problem in calculating the band structure, so i saw this email on the wien2k site Thank you very much for this report and the analysis. It will be updated in the next version of WIEN2k. Am 16.01.2012 18:30, schrieb Muechler, Lukas: Hey everyone, I've bee having an issue with

Re: [Wien] Regarding Bandstructure

2014-02-25 Thread Michael Sluydts
Hello sikander, It's not a configuration file but a source code file, the can be found at $WIENROOT/SRC_spaghetti/spag.f I see that in wien2k 13 it's been updated to 9. If you change it you'll have to recompile spaghetti. Regards, Michael Sluydts sikandar azam schreef op 25/02/2014

[Wien] optimization atomic positions

2014-02-25 Thread moufdi hadjab
  Hello everybody, I want to ask about the optimization of atomic positions, How to do it Thank you so much Best regards M. Hadjab ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

Re: [Wien] optimization atomic positions

2014-02-25 Thread Stefaan Cottenier
I want to ask about the optimization of atomic positions, How to do it See the usersguide, Sec. 5.3.2. Stefaan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] Interstitial doping

2014-02-25 Thread eagle ying
Thanks a lot! Now the problem solved. I did not change the nonequivalent atoms after adding an atom manually, thought it would change atomatically. After doing this, the symmetry complains no error again. Thanks again for your kind help! 2014-2-25 下午3:41于 Stefaan Cottenier