Re: [Wien] SCF convergence

2013-09-25 Thread Peter Blaha
Reduce RKmax. It is ridiculous to start such a calculation with RKmax=9. Probably convergence was spoiled by the occurrence of "ghostbands". To do it right: Do a simple wurzite structure. Start with RKmax=5.5 (or even 5.0 ) (see http://www.wien2k.at/reg_user/faq/rkmax.html) and do: run_lapw

Re: [Wien] SCF convergence

2013-09-25 Thread Laurence Marks
It is unlikely that anyone will be able to help without the case.struct file (as a minimum). I suspect that you have something wrong with the structure, for instance inappropriate symmetry, distances, or similar. As a basic point, it is best to use the defaults unless you have a good reason (one is

[Wien] SCF convergence

2013-09-25 Thread Luis Ogando
Dear Wien2k community, We are trying do calculate the influence of zinc blend (ZB) stacking faults on InP (sp semiconductor) wurtzite (WZ) systems using Wien2k 13. Our first goal is to calculate the band gap change along the c-axis (perpendicular to the interface between the two phases), simila

Re: [Wien] Fatband calculation using relativistic basis

2013-09-25 Thread Santu Baidya
Thanks for your suggestion Prof. Blaha. It has helped me to understand. Santu On 25 September 2013 13:48, Peter Blaha wrote: > The numbers are ok, but if all your eigenvalues have such small partial > charges for atom 3, you will never see anything. > > > I checked case.qtlup file at Fermi lev

Re: [Wien] Fatband calculation using relativistic basis

2013-09-25 Thread Peter Blaha
The numbers are ok, but if all your eigenvalues have such small partial charges for atom 3, you will never see anything. I checked case.qtlup file at Fermi level (0.5Ry) and I find that there are near zero numbers corresponding to JATOM 3 d-levels 0.52203 3 0.001900.4 0.00140 0.0

Re: [Wien] Magnetic anisotropy energy

2013-09-25 Thread Peter Blaha
No, for the SO calculations you should NOT use runsp As I said, we obtain the MAE from NON-scf calculations (force theorem, I guess it is from O.Anderson). On 09/25/2013 09:13 AM, Madhav Ghimire wrote: Dear Prof. Blaha, Thank you very much for the good response. It helps a lot. I follow

Re: [Wien] Magnetic anisotropy energy

2013-09-25 Thread Madhav Ghimire
Dear Prof. Blaha, Thank you very much for the good response. It helps a lot. I follow the pattern as per your suggestions. The jobs are submitted. However, I have sligt confusion whether I have to use "runsp_lapw -orb -so -p -ec 0.01" So, Could you please confirm if I am on the right track: