[Wien] Need help

[Luis Ogando]

Hi Khan,

   Did you apply      x patchsymm    ?
   All the best,
              Luis


2014-04-15 6:21 GMT-03:00 kalsoom Khan <kkkhan.queen at yahoo.com>:

> Dear all
> I am making the supercell but when i doped an atom.. i get this problem
>
>  ERROR: (multiplicity of atom          20 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:           2  ISYM:           2  NSYM           2
>  ERROR: Check your struct file with    x sgroup
>  ---------- ERROR ------------------
>  ---------- ERROR ------------------
>  ERROR: (multiplicity of atom          21 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:           2  ISYM:           2  NSYM           2
>  ERROR: Check your struct file with    x sgroup
>  ---------- ERROR ------------------
>  ---------- ERROR ------------------
>  ERROR: (multiplicity of atom          22 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:           2  ISYM:           2  NSYM           2
>  ERROR: Check your struct file with    x sgroup
>  ---------- ERROR ------------------
>  ---------- ERROR ------------------
>  ERROR: (multiplicity of atom          23 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:           2  ISYM:           2  NSYM           2
>  ERROR: Check your struct file with    x sgroup
>  ---------- ERROR ------------------
>  ---------- ERROR ------------------
>  ERROR: (multiplicity of atom          24 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:           2  ISYM:           2  NSYM           2
>  ERROR: Check your struct file with    x sgroup
>  ---------- ERROR ------------------
> -----> check in  Case.outputs  the symmetry operations,
>        the point symmetries and compare with results from sgroup
>        if you find errors (often from rounding errors of positions), apply
> x patchsymm
> -----> continue with lstart or edit the Case.struct_st file (c/e/x)
> c
> STOP: YOU MUST FIX your struct file
> YOU SHOULD PROBABLY ACCEPT THE STRUCT-FILE FROM SGROUP (
> Case.struct_sgroup )
> AND/OR APPLY  x patchsymm; cp Case.struct_patchsymm Case.struct
>
>
> Please help me.
> With regards
> KKHAN
>
>
>
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