[Wien] Some questions about wavefunctions (2)

/010619.html) With best regards Kyohn -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120910/3ef6a799/attachment-0001.htm

[Wien] wien2venus.py

in PATH. Can anyone tell me the meaning of this. Yours sincerely Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120910/c43f86a6/attachment.htm

[Wien] DOS of isolated H atom

Dear WIEN2k community, I am trying to plot DOS for isolated hydrogen atom in a large box (20x20x20 a.u.), so the H atom is in the center of the cell (0.5; 0.5; 0.5 with P group of symmetry). I use Rmt(H)=0.7 a.u. and 1 k-point. But when I try to plot the total H DOS or total DOS of the cell, I

[Wien] DOS of isolated H atom

what do you expect when you try to plot the density of states of a single hydrogen atom ? a delta function at -1 Ry ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the

[Wien] [?? Probable Spam] Re: DOS of isolated H atom

/attachments/20120910/4619ae05/attachment.htm

[Wien] [?? Probable Spam] Re: DOS of isolated H atom

Thanks for your reply. I'd like to integrate the density of states to check if the charge on H atom is exactly 1 e^- . Is it possible in WIEN2k? Have a look in case.outputtup/dn : next to the column with the DOS (exactly the same as the one you find in case.dos1up/dn), you'll find also a

[Wien] [?? Probable Spam] Re: Re: DOS of isolated H atom

Dear Stefaan, Thanks for useful information. Maxim 10.09.2012 20:08, Stefaan Cottenier ?: Thanks for your reply. I'd like to integrate the density of states to check if the charge on H atom is exactly 1 e^- . Is it possible in WIEN2k? Have a look in case.outputtup/dn : next to the