[Wien] (no subject)

[delamora]

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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