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 > > > > > > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- 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/ --------------------------------------------------------------------------