Re: [Wien] Core and valence electron
It is rather clear that by such large U values you will drive every system into a localized state, and will never have the 4f states at Ef. lstart has NOTHING to do with your final solution. It only provides a starting density for the scf cycle. Of course, by adapting your computational scheme one can get any state you like. Eg. just use GGA alone (no U), or put a certain number of f-electrons into the core, On 06/11/2014 04:51 PM, Uday wrote: Dear Prof. Blaha and Wien2k user, I have been trying to calculate DOS of a Eu based mixed valence system using GGA+U approximation. I have used U = 8eV, as a standard value for an Eu ion. Experimentally the compound is known as a mixed valence system with valence of Eu = 2.5 (in between 2+ and 3+) but the DOS gives us a fully occupied 4f state 2 eV below the Fermi level, just like a localized 4f state of a Eu2+ ion. Where as, In a mixed valence state, the 4f state should lie at the Fermi level. Do I need to change something in the input file to get the desired result? Like changing the core and valence configuration of Eu in lstart? I do this by change the encut of lstart, however ,it alwalys say the charge leak, so is there anyone can help me? Any help will be appreciated. Thanks and Regards, Uday Dept. of Physics IIT Kanpur ___ 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.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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
Re: [Wien] Problem with SO calculation + ORB(nmod=2)
You should do the scf-calculation using case.indmc with 0 0 in the last line. With your input you can only run after the scf cycle x lapwdm -so -up -p can look into the corresponding outputdm* file. On 06/10/2014 06:02 PM, Francisco Garcia wrote: Hello, After running an SO calculation, I am tried to compute the orbital moments using runsp_lapw -p -so -orb -i 100 -cc 0.0001 and the inputs below. Unfortunately, grep :ORB *scf yielded no output. Thanks for your help. case.indmc: -9. Emin cutoff energy 3number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L's, L1 2 1 3 dtto for 2nd atom, repeat NATOM times 3 1 3 dtto for 2nd atom, repeat NATOM times 1 3 r-index, (l,s)index case.inorb 2 3 0 nmod, natorb, ipr PRATT, 1.0 mixmod, amix 1 1 3 iatom nlorb, lorb 2 1 3 iatom nlorb, lorb 3 1 3 iatom nlorb, lorb 0 nmodop 1 Ncalc 1 Ncalc 1 Ncalc 0. 0. 1. direction of M in terms of lattice vectors ___ 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.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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