Dear Peter Blaha: Thank you very much for your email! What I have done is first xnn, x sgroup, select yes to accept the proposed C-centered monoclinic structure; and then x symmetry, copy struct_st, and finally x lstart . When I set default -6, yes it show the same as you wrote. But when I set the Ry value from -10 to -12, it always show the information below. there is still CORE electrons leak out of MT-sphere. Best, Jinjun Ren
SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state :WARNING: 0.117 P CORE electrons leak out of MT-sphere !!!! :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy Peter Blaha wrote on 2014-03-14: > I hope that after > x cif2struct > you run > setrmt case; copied the new struct file and > x sgroup > accepting the proposed C-centered monoclinic structure. > instgen > Then try: x lstart > when you specify -13.5 Ry it does not continue, but repeats the > question again, because lstart thinks this is an input error. > So you can't run lstart with -13.5 Ry. > When you run with the default -6 it tells you (among others ...): > :WARNING: ORBITAL: 3S -10.873 -10.872 for Ga > :WARNING: ORBITAL: 3P* -7.433 -7.432 > :WARNING: ORBITAL: 3P -7.167 -7.165 > and > :WARNING: ORBITAL: 2P* -9.172 -9.141 for P > :WARNING: ORBITAL: 2P -9.104 -9.074 > So "natural" energies are either -8.0 (only Ga 3p), -10. (also P 2p) > or > -11. (also Ga 3s). > And -10. or -11. does not give any leakage. > On 03/14/2014 10:40 AM, Jinjan Ren wrote: > >Dear Wien2k user: > > When I set the Ry value from -6 to -13.5 in the wien2k > > calculation of Ga(PO3)3, there is always CORE electrons leak out > > of MT-sphere. The .in1_st file is below. And the structure file > > is enclosed. since in the space group of wien2k, there is no > >C1c1(9), I > > select Bb(9), and exchange all the values of a and c axis > >(including the a, > > c and the angle alfa, gamma in cell and the atomic parameters), > >. Thanks a > > lot! > >Best, > >Jinjun > > 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT > > 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 1 0.30 0.000 CONT 1 > > 1 -6.87 0.001 STOP 1 > > 2 -1.09 0.002 CONT 1 > > 2 0.30 0.000 CONT 1 > > 0 0.30 0.000 CONT 1 > > 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 1 0.30 0.000 CONT 1 > > 1 -6.87 0.001 STOP 1 > > 2 -1.09 0.002 CONT 1 > > 2 0.30 0.000 CONT 1 > > 0 0.30 0.000 CONT 1 > > 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 1 0.30 0.000 CONT 1 > > 1 -6.87 0.001 STOP 1 > > 2 -1.09 0.002 CONT 1 > > 2 0.30 0.000 CONT 1 > > 0 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -0.79 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -0.79 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -0.79 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -0.79 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -0.79 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -0.79 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -0.79 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -0.79 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -0.79 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > >APW/LAPW) > > 0 -1.55 0.002 CONT 1 > > 0 0.30 0.000 CONT 1 > > 1 0.30 0.000 CONT 1 > >K-VECTORS FROM UNIT:4 -11.0 1.5 1061 emin / de (emax=Ef+de) / nband > >_______________________________________________ > >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.ht > >ml > -- > 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 WWW: > 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.htm > l _______________________________________________ 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