[Wien] How to check K-points parallel installation

2013-07-30 Thread Muhammad Sajjad
Dear Wien2k Group Members I am using Wien2k 12 with k-points parallel installation. Anyone please can let me know that how to confirm k-points parallel installation by giving any command in terminal? Regards M. Sajjad ___ Wien mailing list

[Wien] Wien2Wannier with spin-orbit coupling

2013-07-30 Thread Kyohn Ahn
Dear WIEN2k users, Can I ask you some questions about Wien2Wannier calculation with spin-orbit coupling (SO)? I have checked the examples in /w2w_install_dir/templates/, then I found that the Wannier function plots for spin-polarized case (testcase2) and spin-polarized with SO case (testcase3)

Re: [Wien] DOS with GGA+U and SO

2013-07-30 Thread pluto
Dear Dr. Fecher, dear Dr. Tran, Thank you for the answer. The first think I did, was to follow w2web. According to the Userguide, the options for lapw2, qtl, and tetra (the DOS-relevant programs) are following: x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help files -emin X

Re: [Wien] DOS with GGA+U and SO

2013-07-30 Thread Hong Jiang
Hi Lukasz, I think the problem with your calculation is due to what was suggested by Gerhard: you included the contribution of U twice. You can get some hints from the flow of SCF: Tue Jul 30 09:45:52 CEST 2013 (x) lapw1 -up -p Tue Jul 30 09:45:54 CEST 2013 (x) lapw1 -dn -p Tue Jul 30 09:45:57

Re: [Wien] DOS with GGA+U and SO

2013-07-30 Thread pluto
Dear Hong, Thank you for the comment. Unfortunately it does not help. As far as I understand one should use x qtl program when calculating DOS with SO, and when one needs properties of f-levels. This is what I did after the SCF cycle, as shown in my previous email. I have a feeling that I am

Re: [Wien] DOS with GGA+U and SO

2013-07-30 Thread Jose Mestnik Filho
Hi Lukasz, After the scf cycle, do the following x lapw2 -up -p -c -so -qtl x lapw2 -dn -p -c -so -qtl prepare your case.int file according to the case.qtlup / case.qtldn files generated at the steps above. Then: x tetra -up x tetra -dn dosplot -up dosplot -dn Best Regards, Jose On

Re: [Wien] DOS with GGA+U and SO

2013-07-30 Thread Jose Mestnik Filho
Hi Lukasz, Sorry, I did'nt care you want to use the qtl program. In this case do, after the scf cycle: x qtl -up -p -so x tetra -up dosplot -up Regards Jose On 30-07-2013 08:14, Jose Mestnik Filho wrote: Hi Lukasz, After the scf cycle, do the following x lapw2 -up -p -c -so -qtl x lapw2

Re: [Wien] DOS with GGA+U and SO

2013-07-30 Thread pluto
Dear Jose, Thank you for your emails, but this does not solve my problem. If you look at one of my previous emails you could see, that this is exactly what I did. And this produces different position of the f-levels in DOS and in Band-structure for the bulk Gd. Regards, Lukasz On 7/30/2013

Re: [Wien] DOS with GGA+U and SO

2013-07-30 Thread Jose Mestnik Filho
Dear Lukasz, Difference between shifted and non-shifted k-mesh? Best Regards, Jose On 30-07-2013 10:01, pl...@physics.ucdavis.edu wrote: Dear Jose, Thank you for your emails, but this does not solve my problem. If you look at one of my previous emails you could see, that this is exactly

Re: [Wien] DOS with GGA+U and SO

2013-07-30 Thread Jose Mestnik Filho
Dear Lukasz, I would try this for band-structure: x lapw1 -band -up -p (not -orb as you did) x lapw1 -band -dn -p (not -orb as you did) x lapwso -up -p -orb x spaghetti -up -so -p Regards, Jose On 30-07-2013 10:01, pl...@physics.ucdavis.edu wrote: Dear Jose, Thank you for your

Re: [Wien] DOS with GGA+U and SO

2013-07-30 Thread pluto
Dear Jose, Gerhardt, Hong, Thank you. It means that my DOS calculation was ok, and my band-structure calculation was wrong. It took me a while to understand :-) I hope this solves my problem. Regards, Lukasz On 7/30/2013 3:54 PM, Jose Mestnik Filho wrote: Dear Lukasz, I would try this for