[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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