Re: [Wien] [wien] DOS-SO

Dear Gavin,You are right.It has been done without errors.Thank you very much for your answer.With best regardsMohammed ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST

[Wien] DOS-SO

Dear WIEN2k Users,I have calculated the band structure  electron charge density  with spin orbit coupling(SOC)  for ScN compound in RS structure  without errors.When I calculate the DOS with SOC, I got the following: FERMI - Error0.045u 0.002s 0:00.04 100.0% 0+0k 0+40io 0pf+0wHow can I fix it

Re: [Wien] DOS-SO

Most likely, you need to do the x lapw1 [-up | -dn] steps shown in w2web before running x lapw2 -qtl [-up | -dn] -so [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09896.html ]. On 10/26/2014 5:18 PM, Mohammed Abujafar wrote: Dear WIEN2k Users, I have calculated the band

[Wien] DOS + SO

Dear Wien2k users I am PhD student I work on wien2k I want to calculate the DOS of my material First, i do an SCF calculation on a small mesh of k-pointsThen, i do an SCF+SO (Spin-Orbit) calculation on the same mesh For, the DOS, i generate a big k-point meshthen i run:x lapw1 -px lapwso -px