I remember wandering about that too when requesting a “p” orbital and getting triple “s”. I tried both. In fact it doesn't matter as long as you have :s for every WF in your *.inwf file.
Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada Email: rub...@mcmaster.ca Tel: +1-905-525-9140, ext. 24094 Web: http://olegrubel.mcmaster.ca > On Jul 22, 2017, at 3:54 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > > There was a previous post about the orbital labels in case.win. You should > able to view the post at the following link: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12320.html > > In the NEWS file [1], I see that the latest Wien2Wannier included with WIEN2k > 17.1 contains several fixes to write_win. > > However, I'm not seeing an entry about the orbital labels in case.win. Maybe > the writing of the orbital labels has been corrected and just not documented > in the NEW file. So, the new version would need to be tried to see. > > [1] https://github.com/wien2wannier/wien2wannier/blob/v2.0.0/NEWS > > On 7/22/2017 1:39 AM, Peng Bingrui wrote: >> Dear wien2k commuity >> >> I'm using wien2k of 14 version and now I'm working with the wien2kwannier >> interface. I find that there is inconsistency between the content in these >> two files: case.inwf and case.win. >> >> For the projections, I choose: >> Gd: d >> Pt: s,d >> Bi: p >> >> My case.inwf seems to be OK, and it is like this: >> ------------------------------------------------------------------------------- >> BOTH # AMN, MMN, or BOTH >> 41 93 # min band, max band >> 3 28 # LJMAX in exp(ibr) expansion, #WF >> 2 # Gd:d -> 1:dxy >> 1 2 -2 0.00000000 0.70710678 >> 1 2 2 0.00000000 -0.70710678 >> 2 # Gd:d -> 1:dxz >> 1 2 -1 0.70710678 0.00000000 >> 1 2 1 -0.70710678 0.00000000 >> 2 # Gd:d -> 1:dyz >> 1 2 -1 0.00000000 0.70710678 >> 1 2 1 0.00000000 0.70710678 >> 2 # Gd:d -> 1:dx^2-y^2 >> 1 2 -2 0.70710678 0.00000000 >> 1 2 2 0.70710678 0.00000000 >> 1 # Gd:d -> 1:dz^2 >> 1 2 0 1.00000000 0.00000000 >> 1 # Pt:s,d -> 2:s >> 2 0 0 1.00000000 0.00000000 >> 2 # Pt:s,d -> 2:dxy >> 2 2 -2 0.00000000 0.70710678 >> 2 2 2 0.00000000 -0.70710678 >> 2 # Pt:s,d -> 2:dxz >> 2 2 -1 0.70710678 0.00000000 >> 2 2 1 -0.70710678 0.00000000 >> 2 # Pt:s,d -> 2:dyz >> 2 2 -1 0.00000000 0.70710678 >> 2 2 1 0.00000000 0.70710678 >> 2 # Pt:s,d -> 2:dx^2-y^2 >> 2 2 -2 0.70710678 0.00000000 >> 2 2 2 0.70710678 0.00000000 >> 1 # Pt:s,d -> 2:dz^2 >> 2 2 0 1.00000000 0.00000000 >> 2 # Bi:p -> 3:px >> 3 1 -1 0.70710678 0.00000000 >> 3 1 1 -0.70710678 0.00000000 >> 2 # Bi:p -> 3:py >> 3 1 -1 0.00000000 0.70710678 >> 3 1 1 0.00000000 0.70710678 >> 1 # Bi:p -> 3:pz >> 3 1 0 1.00000000 0.00000000 >> >> ............ ( only show half of it ) >> >> --------------------------------------------------------------------------------- >> >> However, the content about projections in my case.win is like this: >> --------------------------------------------------------------------------------- >> begin projections >> 1:s >> 1:s >> 1:s >> 1:s >> 1:s >> 2:s >> 2:s >> 2:s >> 2:s >> 2:s >> 2:s >> 3:s >> 3:s >> 3:s >> 1:s >> 1:s >> 1:s >> 1:s >> 1:s >> 2:s >> 2:s >> 2:s >> 2:s >> 2:s >> 2:s >> 3:s >> 3:s >> 3:s >> end projections >> --------------------------------------------------------------------------------- >> >> It seems to be all s orbitals for projections, which is not what I want. >> >> Does this problem matter ? As far as I'm concerned, if w2w reads >> information about projections from case.inwf, but not from case.win, to >> calculate the matrix Amn, then it doesn't matter, right ? >> >> Thank you very much for your attention. >> >> Sincerely Yours, >> Bingrui Peng >> from the Department of Physics, Nanjing University, China > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
