[Wien] (no subject)

[sikandar azam]

Dear Sir Luis 
Thanks for your kind reply.
with regards
sikander


On Friday, May 30, 2014 3:41 PM, Luis Ogando <lcodacal at gmail.com> wrote:
 


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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