[Wien] (no subject)

[Tomas Kana]

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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