[Wien] STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see K2UCl5_SC.outputs )

2011-05-20 Thread Ghosh SUDDHASATTWA 
  
Dear Prof.Blaha and Wien2k users, 
The supercell for K2UCl5 is attached. During init_lapw and lstart 
The following error comes
STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see  K2UCl5_SC.outputs )
Can you please suggest what I have to do for soling this problem
The idea is to have two inequivalent atoms of U (U1 and U2) so that I can
have different spins for U in case.inst 

Thanks and regards 
Suddhasattwa 
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[Wien] STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see K2UCl5_SC.outputs )

2011-05-20 Thread Stefaan Cottenier 

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

[Wien] STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see K2UCl5_SC.outputs )

2011-05-20 Thread Ghosh SUDDHASATTWA 
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   0.2500  -0.2500
-0.2500
 Symmetry operation   1
1.00.00.0
0.01.00.0
0.00.01.0
0.00.00.0
1.0.0.0.
0.1.0.0.
0.0.1.0.
So I shift all the atoms by the translation 0.25 0.25 0.25 

Thanks again 
SG 


-Original Message-
From: wien-boun...@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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