[Wien] (no subject)

[Luis Ogando]

Hi Sikander,

   Try to accept the case.struct suggested by sgroup and see what happens.
   Other option is to use "x patchsymm" and use the case.struct generated.
   You have a problem with the symmetry operations. Have you edited the
case.struct keeping the previous symmetry operations ?
   All the best,
                   Luis


2014-05-30 10:08 GMT-03:00 sikandar azam <sikandar_hu at yahoo.com>:

> Dear All
> I am doing the initialization but getting this problem,
>  check in  dddd.outputsgroup  for proper symmetry, compare
>        with your struct file and later with  dddd.outputs
>        sgroup has also produced a new struct file based on your old one.
>        If you see warnings above, consider to use the newly generated
>        struct file, which you can view (edit) now.
> -----> continue with symmetry (old case.struct) or use/edit
> dddd.struct_sgroup ? (c/e)
> c
> >   symmetry    (15:05:32) 0.000u 0.008s 0:00.02 0.0%   0+0k 256+64io
> 1pf+0w
>  ---------- ERROR ------------------
>  ERROR: (multiplicity of atom           1 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:           4  ISYM:           2  NSYM           4
>  ERROR: Check your struct file with    x sgroup
>  ---------- ERROR ------------------
>  ---------- ERROR ------------------
>  ERROR: (multiplicity of atom           2 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:           4  ISYM:           2  NSYM           4
>  ERROR: Check your struct file with    x sgroup
>  ---------- ERROR ------------------
>  ---------- ERROR ------------------
>  ERROR: (multiplicity of atom           3 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:           4  ISYM:           2  NSYM           4
>  ERROR: Check your struct file with    x sgroup
>  ---------- ERROR ------------------
>  ---------- ERROR ------------------
>  ERROR: (multiplicity of atom           4 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:           4  ISYM:           2  NSYM           4
>  ERROR: Check your struct file with    x sgroup
>  ---------- ERROR ------------------
>  ---------- ERROR ------------------
>  ERROR: (multiplicity of atom           5 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:           4  ISYM:           2  NSYM           4
>  ERROR: Check your struct file with    x sgroup
>  ---------- ERROR ------------------
>  ---------- ERROR ------------------
>  ERROR: (multiplicity of atom           6 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:           4  ISYM:           2  NSYM           4
>  ERROR: Check your struct file with    x sgroup
>  ---------- ERROR ------------------
>  ---------- ERROR ------------------
>  ERROR: (multiplicity of atom           7 )*(number of
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT:           4  ISYM:           2  NSYM           4
>  ERROR: Check your struct file with    x sgroup
>  ---------- ERROR ------------------
>
> Please help me.
> with regards
> sikander
>
>
>
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