[Wien] problem in step by step procedure to change the local rotation matrix of P1 symmetry.

[Dong Su]

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