[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

Rostam Golesorkhtabar r.golesorkhtabar at gmail.com
Thu May 19 10:36:36 CEST 2011


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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