[Wien] Problem in initilization

Saleem Ayaz saleemayaz_hu at yahoo.com
Sat Nov 16 20:11:11 CET 2013


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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