[Wien] (no subject)

[Kevin Jorissen]

And if you are a matlab/octave user, I believe there is an octave program
that can be used as an alternative, and that is more robust.  (on wien2k
website)

Cheers

Kevin



On Thu, Aug 28, 2014 at 8:34 AM, delamora <delamora at unam.mx> wrote:

>  You could also try rotating the cell to have a different axis, x=>y,
> y=>z, z=>x or x=>y, etc., and maybe supercell will accept it.
>  ------------------------------
> *De:* wien-bounces at zeus.theochem.tuwien.ac.at <
> wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Tomas Kana <
> kana at seznam.cz>
> *Enviado:* jueves, 28 de agosto de 2014 10:23 a.m.
> *Para:* A Mailing list for WIEN2k users
> *Asunto:* Re: [Wien] (no subject)
>
>
> Dear Sikander,
>
> The program supercell just tells you that it does not want
>
> CYZ lattice.  You should rewrite your original cell in a Primitive lattice
>
> (P instead of CYZ). Your original CYZ lattice is base-centered.
>
> Rewrite the CYZ (or the number of space group) in w2web to P.
>
> Then you must double the number of atomic positions.
>
> To every position x,y,z you must add a position x, y+0.5, z+0.5
>
> After finishing, check your primitive structure (P) by running
>
> x sgroup
>
> and see if  case.outputsgroup  and mainly case.struct_sgroup
>
> knows that your cell can be given as CYZ. If your case.struct_sgroup
>
> is the same as the original CYZ structure, you have it.
>
> Then normally proceed with x supercell.
>
> Hope this helps.
>
> Tomas
>
>
>   Dear All please help me
> I am making the supercell,
> when i give
> x supercell command
> then i get this problem
> Filename of struct file:
> case.struct
>  Fatal Error occured:
>   Unknown lattice type: CYZ
>  Program terminated.
>
>  0.000u 0.008s 0:14.57 0.0%      0+0k 0+0io 0pf+0w
> with regards
> sikander
>
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