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

[Peter Blaha]

Of course after a regular "init_lapw" you will always get the
"wien2k-local rotation matrix".

If you want to change it, you must do it AFTER  init_lapw.

Please note: changing the loc.rot. is only possible when you have
no special point symmetry (i.e. when you have 1 or -1 pointgroup).
Check case.outputs if this is true in your case.

Dong Su schrieb:
> 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
> 
> 
> 
> 
> 
> 
> 
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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