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
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
>
>
>
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
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
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
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
.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
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
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