Thanks Stefaan,
The case.outputs says
PGLSYM: THE CRYSTAL SYSTEM IS ORTHORHOMBIC
PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 8
PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 8
PGBSYM: NON-SYMMORPHIC SPACE GROUP OR NON-STANDARD ORIGIN OF COORDINATES
PGBSYM: SPACE GROUP CONTAINS INVERSION
BUT ATOMS SHOULD BE SHIFTED BY 0.25000000 -0.25000000
-0.25000000
Symmetry operation 1
1.00000 0.00000 0.00000
0.00000 1.00000 0.00000
0.00000 0.00000 1.00000
0.00000 0.00000 0.00000
1.0000 0.0000 0.0000 0.0000
0.0000 1.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000
So I shift all the atoms by the translation 0.25 0.25 0.25
Thanks again
SG
-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Stefaan
Cottenier
Sent: Friday, May 20, 2011 12:29 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see
K2UCl5_SC.outputs )
The mailing list should be your last resort to solve problems, not your
first. In this case, you should do what the message suggests:
> STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see K2UCl5_SC.outputs )
Because that answers your question:
> Can you please suggest what I have to do for soling this problem
So go to that file, read the relevant messages, and you will know by
which translation you have to shift all atoms. (applying sgroup first
might be a quick alternative).
And in case you really labelled your atoms as U1 and U2: consider U 1
and U 2 (with spaces) instead. That might solve your earlier problem.
(in case that were the problem: using w2web or consulting the UG would
have solved it...)
Stefaan
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