Dear Sir Luis
Thanks for your kind reply.
with regards
sikander
On Friday, May 30, 2014 3:41 PM, Luis Ogando <lcoda...@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...@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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