[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