[Wien] Problem of structure file

Jun Dai jdai3 at mail.ustc.edu.cn
Wed May 16 17:24:54 CEST 2007


Dear wien users;
  I am a rookie of wien2k, when I try to run optimize.job script, the .outputs
file ends as follows, seems their some problems with the symmetry, i am not quite
familier with this format and the notations, how should i modify the rotation
matrix in .struct file? many thanks, and sorry for my silly question.

number of atoms:  24

 ATOM:           1
Re1        operation #  1     1
Re1        operation #  4     2 || 120
Re1        operation #  5     2 || 210
Re1        operation #  6     2 || 1-10
Re1        operation # 14     m (s-h) n  z
Re1        operation # 18     m (s-v)  n  100
Re1        operation # 19     m (s-v)  n  010
Re1        operation # 20     m (s-v)  n  110
Re1        operation # 21     3 || z
Re1        operation # 22     3 || -z
Re1        operation # 23     S3 (-6) || z
Re1        operation # 24     S3 (-6) || -z
  pointgroup is -6m2 (neg. iatnr!!)
  axes should be: -6 || z, m n y
  z-rotation vector:  0.0000  0.0000  1.0000
  y-rotation vector:  0.0000  1.0000  0.0000    2
LOCAL ROT MATRIX:       NEW                                OLD
           1.0000000 0.0000000 0.0000000      1.0000000 0.0000000 0.0000000
           0.0000000 1.0000000 0.0000000      0.0000000 1.0000000 0.0000000
           0.0000000 0.0000000 1.0000000      0.0000000 0.0000000 1.0000000
 ****** IATNR IN STRUCT_ST CHANGED TO A NEGATIVE NUMBER ******
lm: 0 0  2 0  3 3  4 0  5 3  6 0  6 6
 ==============================================

 ATOM:           2
B 1        operation #  1     1
B 1        operation # 18     m (s-v)  n  100
B 1        operation # 19     m (s-v)  n  010
B 1        operation # 20     m (s-v)  n  110
B 1        operation # 21     3 || z
B 1        operation # 22     3 || -z
  pointgroup is 3m (neg. iatnr!!)
  axes should be: 3 || z, m n y
  z-rotation vector:  0.0000  0.0000  1.0000
  y-rotation vector:  0.0000  1.0000  0.0000    2




More information about the Wien mailing list