[Wien] Need your help

Dear All I am doing initialization but I got the following problem, please help me in this regard. Sikander :WARNING: 2.424 Au CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower

Re: [Wien] Need your help

99% certain that you have an error in your lattice parameters, confusing Angstroms and Atomic Units. You probably have RMTs of about 1.2 because you used 4.0 au for the lattice parameter. On Mon, Sep 14, 2015 at 7:40 AM, sikander Azam wrote: > Dear All > I am doing

Re: [Wien] basic query for band gap

Dear Prof Blaha and others users I want any comment on below mentioned query. Dear Users > I was reading a paper "Vol 17 No 11, November 2008, Chinese Physics > B, First-principle study of native defects in CuScO2 and CuYO2". > In which, at the page no 3 paragraph 2 on right panel authors said

Re: [Wien] Diference in EFG values

First guess (assuming everything is numerically converged): do you consider the same electrons as valence electrons both in vasp and wien2k ? It could happen that a 'semicore' state is taken as valence in wien2k and core in vasp. As long as the EFG contribution of these states are small,

Re: [Wien] Diference in EFG values

And of course, make sure that the same DFT functionals are used (not comparing DFT+U and DFT alone. This could explain the differences on Co. PS: In addition, I'd make sure that the basic "electronic structure" is identical (magnetic moments, DOS, bands, ...) On 09/14/2015 04:07 PM, Stefaan

[Wien] Incomplete DOS

Dear WIEN2k Users, This seems to be an old problem, see the Mail Archive 2013-02-22 "Incomplete DOS", but I do not know how to solve. I am doing Pd; FCC a=b=c=3.89A But when I plot DOS it does not reach Ef. Following the suggestions of the <2013-02-22 "Incomplete DOS"> discussion

Re: [Wien] Incomplete DOS

I want to add that the DOS plotting for the Pd case is quite strange; The system is magnetic, if I plot spin up, then the y coordinates are [0:1], the same happens if I plot both up and dn spin in the same plot, but when I put "with negative spin-dn DOS" then the y-coordinates are [-1:1], but

Re: [Wien] basic query for band gap

May I suggest if you have a query related to a specific paper (especially a paper that does not involve WIEN2k...) you try contacting the corresponding author of that paper directly? Then may I also suggest that you review the appropriate references? I looked at the three papers briefly, and

[Wien] Need your help

Dear all I did the calculations for SnS2, this gives me the band gap above 1.0 eV. But when I do the superstitial doping i.e. dope P/Se/Te i get the metallic nature. Why? Please help me in this regards sikander ___ Wien mailing list