[Wien] (no subject)

sikandar azam sikandar_hu at yahoo.com
Fri May 30 15:08:02 CEST 2014


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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