The structure you are using is cubic, not primitive. Therefore that is
what you should do.
You need to read carefully the user guide. Maybe someone has notes in
languages other than English (French?) that might be useful to you --
if so they should respond.
On Sun, Mar 11, 2012 at 11:30 AM, Zahia
I using the primitive cellBecause we dent nospacegroup for Ni doped SrTiO3 are
youknow? give mi pease
salut
I need calcul simple for propret? structural at Ni doped SrTiO3, I use
primitive Cell, not spacegroup ( p ) I used the structure to attached
and in initialization utilise separation energie=-6,? Rmt*Kmax=5 and K
piont =1, but at scf (cucle 1 LAPW2C not finished and this is case
dafi
Why are you using the primitive cell? This does not make sense. Unless
you can prove that there is a reason why, nobody can help you.
2012/3/10 Zahia Aboub :
> salut
>
> I need calcul simple for propret? structural at Ni doped SrTiO3, I use
>
> primitive Cell, not spacegroup ( p ) I used the struc
I use this structure and a in initialization I use? Rmt*Kmax=5 and k piont=10
but not converge
this is case dafile
help mi?
2 ??? ???| 5
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- ??? ??? -
??: Zahia Aboub
???: "wien at zeus.theochem.tuwien.ac.at"
???:
? ???: ? 10 ? 2012? 10:04 ?
???:
I use this structure and a in initialization I use? Rmt*Kmax=5 and k piont=10
but not converge
this is case dafile
help m
You still have an incorrectly setup problem:
a) Your struct file is missing all the symmetry elements, and does not
have the correct spacegroup.
b) Your problem has inversion symmetry, but you are running it without
inversion.
What I suggest is that you do is remove everything (yes, everything)
th
05.03.2012 13:11, Lyudmila Dobysheva ?:
> Your structure file takes 16 minutes for 1 k-point with normal usual
> settings, and the second takes 2 minutes.m.
A correction: I mean here one iteration!
Sorry for inaccuracy of the term.
Best wishes
Lyudmila Dobysheva
--
03.03.2012 13:07, Zahia Aboub ?:
> I use 40 atoms the LAPW2C not finished (he running 3 day )
Laurence is right that you use the system without symmetries that are
present there, though, maybe, you want just that case.
Nevertheless, I tested both cases (yours and that of Laurence). Your
stru
N.B., your corrected structure is attached.
On Sun, Mar 4, 2012 at 1:37 PM, Laurence Marks
wrote:
> The whole point of the initialization in Wien2k is to guide you
> through, while you think, how to setup a calculation. The structure
> you sent does not have 40 atoms, it has in fact 8 unique ato
The whole point of the initialization in Wien2k is to guide you
through, while you think, how to setup a calculation. The structure
you sent does not have 40 atoms, it has in fact 8 unique atoms in a
cubic lattice. Please use the interface carefully, and analyze
carefully the user guide.
On Sat, M
halo
I am use wien 10 in calcule Properties simpel of SrTiO3 the code is
calcule but in calcule a (Ni doped srtio3)?? I use 40 atoms the LAPW2C
not finished (he running 3 day )
the file structure is
SrTiO3Ni???
P?? LATTICE,NONEQUIV.ATOMS:
Dear users
I'm having the same problem in the calculation of thin films, the LAPWC2
was a week and not run. I am also no alternative.
Dr A. V. dos Santos
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