[Wien] BAND-PLOT BUG

up -p x spaghetti -dn -p But the results is not change again and can't go back to the right results. I don't know if this situation appears in your calculations ? If it appears in your calculations, you should be careful. Best wishes! Yours -- Xu yuanji(徐远骥) T03,Inst

Re: [Wien] BAND-PLOT BUG

Re: [Wien] BAND-PLOT BUG Check whether you can use - orb with lapw2 or not. I have doubt. Bhamu On Dec 16, 2017 1:54 AM, "徐远骥" wrote: Dear all: I am doing GGA+U calculations using the newest WIEN2K_17 version now. After I get the covered GGA+U results, I am using the fol

Re: [Wien] BAND-PLOT BUG

has NOTHING to do with clean_lapw > > Hopefully, you have issued a save_lapw xxx before that, than you can > recover using restore xxx; otherwise you have destroyed your scf > solution (there might be a case.vorbup_old and case.dmatup_old (dn), > which you probably could also

[Wien] Fermi level of band plot

Dear WIEN2k users： When I plot band structures in some cases， the value of the Fermi level ':FER' are not the same in case.scf and case.scf2(up). In some cases, the difference can be get large to 0.1 eV. Which one should I need to use ? In my understanding, the ':FER' in case.scf sho

[Wien] how to relax atom position in no-collinear wien2k calculation

Dear all: I use the no-collinear wien2k code to relax atom position. As I usually do in the collinear wien2k code(there is no problem in collinear code calculation), I change the case.inm file switch parameter MSR1 to MSR1a. And when I run the program, I use option runncm -fc 1 -cc 0

Re: [Wien] how to relax atom position in no-collinear wien2k calculation

.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Jul 31, 2015 2:51 AM, "徐远骥" wrote: Dear all: I use the no-collinear wien

[Wien] local coordinate direction

Dear everyone: I am doing the band structure with band character plotting. I want plot the Mn atom's dz2 character. As we know, in wien2k the atom's orbital are define in its local coordinate system. In the .struct file, the crystal is Orthorhombic with lattice vector a,b,c and th

Re: [Wien] local coordinate direction

NEWOLD > 0.000 0.000 1.000  1.000 0.000 0.000 > 1.000 0.000 0.000  0.000 1.000 0.000 > 0.000 1.000 0.000  0.000 0.000 1.000 >  >  >