[Wien] (no subject)

2013-04-20 Thread Sahra Sahraii
Hello WIEN2k experts I want to study the optical properties of Al As1-x Px  (x=0,0.25,0.5,0.75, 1) but  I have some problems for doing this job .Would you mind please helping me about these problems? 1-   Should I consider a denser mesh for ordinary  compound (AlP) than alloy (Al As0.75P0.25)?

[Wien] Reg: Error in spin orbit calculation

2013-04-20 Thread shwetha gummula
Dear Prof. Peter Blaha & WIEN2k Users, I am doing spin-orbit calculations for the orthorhombic system. I am using the wien2k 11 version. I have applied spin orbit coupling for all the elements (default), case.inso file is showing like this WFFIL 4 0 0 llmax,ipr,kpot