[Wien] Problem in initilization

[Gavin Abo]

We don't have your struct file, so we don't know what is wrong with it.

Did you enter the structure correctly into Wien2k? R-3 spacegroup 
[http://pubs.acs.org/doi/abs/10.1021/ic101140r , 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09743.html]?

Any 1/3 
[http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02017.html] 
or other value problems 
[http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06684.html]? 
'x patchsymm' can sometimes catch and fix these problems for you.

Any previous errors from 'x nn'? If so, make sure you accept the 
case.struct_nn that it suggests?

On 11/16/2013 12:11 PM, Saleem Ayaz wrote:
> Dear users
> Please help me. I have the problem in initializtion of the the 
> compound K10Sn3(P2Se6)4.
> ---------- ERROR ------------------
>  ERROR: (multiplicity of atom           1 )*(number of 
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT: 18  ISYM:           1  NSYM           6
>  ERROR: Check your struct file with    x sgroup
>  ---------- ERROR ------------------
>  This error repeat for all atoms in same way
> After that I run "x sgroup"
> and copied K10Sn3(P2Se6)4.struct_sgroup to K10Sn3(P2Se6)4.struct and 
> start initialization. It again give the folling error
> >   symmetry(19:45:14) 0.004u 0.004s 0:00.01 0.0%   0+0k 0+0io 0pf+0w
>  ---------- ERROR ------------------
>  ERROR: (multiplicity of atom           3 )*(number of 
> pointgroup-operations)
>  ERROR: is NOT = (number of spacegroup-operations)
>  ERROR: MULT: 6  ISYM:           6  NSYM           6
>  ERROR: Check your struct file with    x sgroup
>  ---------- ERROR ------------------
> -----> check in K10P8Se24Sn3.outputs  the symmetry operations,
>        the point symmetries and compare with results from sgroup
> -----> continue with lstart or edit the K10P8Se24Sn3.struct_st file 
> (c/e/x)
> c
> STOP: YOU MUST FIX your struct file
> [khan at hpc K10P8Se24Sn3]$
>
>
>
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