Dear Prof. P.Blaha, Thank you very much!
Best, Bin Shao On Thu, Jul 16, 2015 at 5:36 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > In an GGA+U calculation you can manipulate case.dmatup/dn and specify > occupations as you like. (Note, this will most likely also involve > off-diagonal elements because you need to form "real-spherical harmonics" > out of the complex dmats). > > Then run x orb -up/dn (producing case.vorbup/dn > > runsp -orbc > > makes a constraint calculations with fixed orbital potentials. However, > there is no guarantee that this leads then the the desired occupancy !! > All it does is: it will lower the potential of the occupied orbitals and > if this shift is large enough, it may work. > > after scf you can use > > x lapwdm -up/dn to create new case.damt (and check if this has the > desired occupation). Eventually afterwards you continue with > > runsp -orb > > to see if this configuration remains (meta-)stable or if the dmats change > back to something differently ... > > -------------------- > Alternatively, you can treat 4f electrons as "core" with a specific number > of 4f electrons. I think there is some description by P.Novak on the web > for this. (I would not recommend this) > > > On 07/16/2015 09:55 AM, Bin Shao wrote: > >> Dear all, >> >> I want to calculate an excited state of Er ion and need to set the >> occupation number of f electron. Can we achieve it in Wien2k? Since the >> orbital occupations are expressed into a spherical harmonics basis, can >> we set them manually and do a constrained DFT calculation? >> >> any comments will be appreciated and thank you in advance, >> >> Best regards, >> >> Bin Shao >> >> -- >> Bin Shao >> Postdoc >> Department of Physics, Tsinghua University >> Beijing 100084, P. R. China >> Email: binshao1...@gmail.com <mailto:binshao1...@gmail.com> >> >> >> _______________________________________________ >> 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 >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > _______________________________________________ > 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 > -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com
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