I do not have experience with spin contamination, but without being sure it may not be that trivial to calculate for solids. https://www.mdpi.com/1420-3049/24/3/505
From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of pachineela rambabu <rams....@gmail.com> Sent: Saturday, April 18, 2020 5:23 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Spin densities in up and down cases Dear Sir, I want to calculate spin contamination from wien2k as suggested in the paper "The Journal of Chemical Physics 126, 214104 (2007). Thanks, On Sat, Apr 18, 2020, 20:08 Tran, Fabien <fabien.t...@tuwien.ac.at> wrote: If this is rho_up-rho_down that you want to integrate, then this is the spin magnetic moment. When a calculation is finished, the integral of spin magnetic moment is printed in case.scf. :MMTOT is for the unit cell :MMI001, :MMI002, etc. are for the atomic spheres :MMINT is in the interstitial region From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of pachineela rambabu <rams....@gmail.com> Sent: Saturday, April 18, 2020 3:21 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Spin densities in up and down cases Dear Tran, thank you very much for the reply. I want to find the spin densities difference and integrate the difference up to difference less than zero. thanks, On Sat, Apr 18, 2020, 18:47 Tran, Fabien <fabien.t...@tuwien.ac.at> wrote: The files case.clmup and case.clmdn contain the up and down electron densities. But without knowing what you want to do, we can not help you more. From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of pachineela rambabu <rams....@gmail.com> Sent: Saturday, April 18, 2020 3:02 PM To: A Mailing list for WIEN2k users Subject: [Wien] Spin densities in up and down cases Dear wien2k, I want to get spin up and down density files from wien2k. How to get them. Thanks, _______________________________________________ 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 _______________________________________________ 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