Dear Peter:
I have a question about the local rotation matrix which is similar with the
questions asked by Igor and Cormac last year.(Their questions and your answers
can be found at :
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-August/009618.html;
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-August/009623.html)
I have a 2*2*2 super cell with P1 symmetry. The local rotation matrix for each
atom is identical :
original LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
But for a meaningful result I need to calculate the DOS at special directions .
So I have to choose a special local rotation matrix for one of the atoms,while
keep the local rotation matrix of other atoms unchanged. If I understood
correctly, you think I can do this.
My question is to ask if this procedure is OK or not. what I have done is as
follows:
1 get a 2*2*2 super cell with symmetry P1.(each atom is independent with
others.)
2 find the target local rotation matrix, in my case, it is :
LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068
0.0000000 0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
then use it to replace the local rotation matrix of a selected atom :
original LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
3 do StructGenTM , Initialization and run scf as normal case.
Does it correct? However, after "x symmetry -p", the LOCAL ROT MATRIX of the
selected atom in case.struct,case.struct_sgroup,case.struct_st changed back to
origianl LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
automatically.(While the the LOCAL ROT MATRIX of setrmt.struct,
setrmt.struct_setrmt and case.struct_ii did not change. )
How can I solve the problem ? Or there is a better way to do it ?
Thanks in advance
Dong SU,Ph.D
Dept. Of Physics, Arizona State University
P.O. Box 871504
Tempe, Arizona 85287-1504
Phone: 480-965-6327
Fax: 480-965-7954
E-mail: dong.su at asu.edu
