[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

[Ghosh SUDDHASATTWA]

Have you converted your structure to B2/m symmetry? 

 

  _____  

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Rostam
Golesorkhtabar
Sent: Thursday, May 19, 2011 2:07 PM
To: Wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

 

Dear all WIEN2k user

I have a problem during the initialization of very simple structure. this is
my structure:

 

Al


CXZ LATTICE,NONEQUIV.ATOMS:  1 12 C2/m

             RELA

  7.636043  6.156375  7.636043 90.000000 90.00000 138.091152

ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000

          MULT= 1          ISPLIT= 8

Al1        NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 13.0

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

   4      NUMBER OF SYMMETRY OPERATIONS

 1 0 0 0.00000000

 0 1 0 0.00000000

 0 0 1 0.00000000

       1

-1 0 0 0.00000000

 0-1 0 0.00000000

 0 0 1 0.00000000

       2

-1 0 0 0.00000000

 0-1 0 0.00000000

 0 0-1 0.00000000

       3

 1 0 0 0.00000000

 0 1 0 0.00000000

 0 0-1 0.00000000

       4

 

If you execute  x symmetry you will see this message at the END of case.
outputs file:

COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!

And suggested struct file of symmetry program is corrupted as well.

Please let me know how can solve this problem

 

Thank you very much in advance

Rostam

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