[Wien] Question about large RKmax

Dear WIEN2k users, I have a problem about large RKmax. Please see the below png file: http://blogattach.naver.com/32a72e9d8cd5d60a25c0a493ab4a384febbe47a512/20170914_54_blogfile/butz1004_1505360157025_cOW3qT_png/rkm.png?type=attachment There are some parts of bandstructure of my system with

[Wien] 2 problems with w2web

I encountered two minor problems with w2web of Wien2k 17.1 (I am no good around perl so my analysis is probably poor or simply wrong): 1) The default call of the save_lapw script from the 'Utils' menue lists (and saves) only "qtl*, elnes, innes, inq, inb, broadspec, klist and kgen files saved

[Wien] Relativistic decomposition bug - partially fixed?

Earlier this year it was discussed on this list that relativistic qtl-decomposition does not work as designed: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15958.html. In particular, with more than one relativistic atom only the first one was decomposed properly. I've

[Wien] 含義: Error related to nlvdw calculations

Not related to this particular problem, but to the vdW functionals: the program prepare_xsf_lapw (which is executed just before nlvdW to generate the density on a uniform mesh) may possibly hang when executed in parallel. The way to solve the problem is to close the terminal immediately with the

Re: [Wien] Error related to nlvdw calculations

Dear Dr. Fabien Tran and Peter Blaha, Thank you very much for your kind of help. The problem is solved by expanding lnsmax to 5 in modules.F? and recompiling the nlvdw package. Best regards, Jiawei From: Jiawei Zhang Sent: Wednesday, September 13, 2017 10:38

[Wien] 转发: Error related to nlvdw calculations

The problem is probably due to "lnsmax = 4" in the file $WIENROOT/SRC_nlvdw/modules.F since 2*lnsmax=8 is smaller than 10. So, set "lnsmax = 5" and recompile the nlvdw package (don't forget to do "cp nlvdw .." and "cp nlvdw_mpi .."). Does it solve the problem? Anyway, my suggestion is first to

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

12.09.2017, 18:48 +04:00 from Abderrahmane Reggad : >Therefore I was satisfied with the study of the 3 configurations (nm, fm and >afmi) to find the afmI phase to be the most stable. Then I do not understand: your "afmi" in fact becomes nonmagnetic, and its energy should be

Re: [Wien] 答复: Error related to nlvdw calculations

If possible send me the file caes.r2v_nlvdw at t...@theochem.tuwien.ac.at On Wednesday 2017-09-13 10:38, Jiawei Zhang wrote: Date: Wed, 13 Sep 2017 10:38:32 From: Jiawei Zhang Reply-To: A Mailing list for WIEN2k users To:

[Wien] 答复: Error related to nlvdw calculations

Dear Tran, I have tried setting Lmax=8, I still get the same error. I have check case.r2v_nlvdw is not empty and L goes up to 8. The reason why I want to expand Lmax to 10 is because I require the accurate electron density information for further analysis. Best regards, Jiawei

Re: [Wien] Error related to nlvdw calculations

In addition to what Fabien Tran said: If you expand the density/potential up to l=10, it makes only sense if you also increase the LVNSmax value in case.in1 from 4 to 6 (or 8), otherwise these potential components will not even be used in the calculations. Please remember in general: when

Re: [Wien] Error related to nlvdw calculations

One more thing: is SnSe.r2v_nlvdw empty? If not, until which value of l (6 or 10) the expansion of v_vdW in SnSe.r2v_nlvdw goes? On Wednesday 2017-09-13 10:02, Jiawei Zhang wrote: Date: Wed, 13 Sep 2017 10:02:46 From: Jiawei Zhang Reply-To: A Mailing list for WIEN2k

Re: [Wien] Error related to nlvdw calculations

Hi, Maybe it's because you are using lmax=10 in case.in2. Does the problem persist if you use the default lmax=6 in case.in2? Anyway, lmax=6 is already a very good value, so why are you using lmax=10? FT On Wednesday 2017-09-13 10:02, Jiawei Zhang wrote: Date: Wed, 13 Sep 2017 10:02:46 From:

[Wien] Error related to nlvdw calculations

Dear WIEN2k developers and users, I am trying to do a calculation on some layered materials by including the nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system (Intel E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The calculations are successful without the