@Fecher, Gerhard
On Tue, 11 Jun 2024 at 20:13, Fecher, Gerhard <[email protected]> wrote: > > you have never shown your case.struct file !!! > > your NEC01: is realy strange > > I was recently running ZnO with wurtzide structure and had no problems. > > 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 question is." > > ==================================== > Dr. Gerhard H. Fecher > Institut of Physics > Johannes Gutenberg - University > 55099 Mainz > ________________________________________ > Von: Wien [[email protected]] im Auftrag von Chithra M > Mathew [[email protected]] > Gesendet: Dienstag, 11. Juni 2024 12:37 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] Charge leakage too large > > Thank you for the response > I tried RMT value for Zn 2.1 and for O from 1.62 to 1.4. > Initialisation is done without error. > > .scfm file > NEC01: NUCLEAR AND ELECTRONIC CHARGE 76.00000 70.29675 > :WAR : NEC01: average large charge leakage: 1.42581229073737 > e/atom > :ERROR : NEC01: average charge leakage too large: 1.42581229073737 > e/atom > Check FERMI method (use TEMP(S) for 2D), check symmetry (rounding > errors in case.struct) > > output file > :WARNING: Iteration 1 occurs more than once in this scf file!!! > > Dont know how to rectify this. > ZnO.lcore file is empty > > On Tue, 11 Jun 2024 at 13:34, Peter Blaha <[email protected]> wrote: > > > > Hi, > > > > Please use the RMTs (or stay close to them) which setrmt recommends. > > Your O sphere is very small and unless there is a particular reason (eg. > > total energies for the O2 molecule is necessary, ....) I would not do that. > > > > For small Zn spheres, reducing the ecut to -7 is the proper way to do. > > > > Your core leakage error must come from somewhere else. > > > > Please check your case.scfm file (:NEC01 and core charges) and also > > case.outputm. > > You should find out what causes the large charge leakage. Maybe case.in2 > > (NE) is wrong, .... > > > > > > Am 11.06.2024 um 09:14 schrieb Chithra M Mathew: > > > Sorry I'm new to Wien2k. > > > The lattice parameters are ok and the positions given in the correct > > > coordinates. > > > In setting up the calculation the default RMT's mean that there is > > > core charge leakage. Then RMT value for Zn 2.1 and for O 1.4 used. > > > Tried the separation to -7.0Ry (Zn 3P core level binding energy 6.69Ry) > > > I also attempted to reduce RKmax to adjust for the smaller value of > > > RMTmin, but the same type of error occurs. > > > Initialisation is done without error. > > > But when do scf cycle > > > > > > LAPW0 END > > > LAPW1 END > > > LAPW2 END > > > CORE END > > > ERROR: NEC01 charge leakage too large > > > > > > Is there something else that I should be doing in the setup? > > > > > > On Mon, 10 Jun 2024 at 15:50, Fecher, Gerhard <[email protected]> wrote: > > >> > > >> Like usual: > > >> Check you’re structure, are the lattice parameters ok and the > > >> positions given in the correct coordinates ? > > >> Change the RMTs, where are they coming from ? > > >> Decrease energy to separate core and valence, which value did you > > >> use ? are the Zn 3p in the core ? > > >> Search the mailing list to find what others did when they hit this > > >> problem > > >> > > >> 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 question is." > > >> > > >> ==================================== > > >> Dr. Gerhard H. Fecher > > >> Institut of Physics > > >> Johannes Gutenberg - University > > >> 55099 Mainz > > >> ________________________________________ > > >> Von: Wien [[email protected]] im Auftrag von > > >> Chithra M Mathew [[email protected]] > > >> Gesendet: Montag, 10. Juni 2024 10:42 > > >> An: A Mailing list for WIEN2k users > > >> Betreff: [Wien] Charge leakage too large > > >> > > >> Hi > > >> When conducting the SCF cycle for ZnO, I'm facing a charge leakage > > >> error. How to solve this. > > >> > > >> > > >> LAPW0 END > > >> LAPW1 END > > >> LAPW2 END > > >> CORE END > > >> ERROR: NEC01 charge leakage too large > > >> > > >> > > >> > > >> > > >> ATOM 1 Zn ATOM 2 O > > >> RMT( 1)=2.20000 AND RMT( 2)=1.20000 > > >> SUMS TO 3.40000 LT. NN-DIST= 3.72997 > > >> > > >> ATOM 2 O ATOM 1 Zn > > >> RMT( 2)=1.20000 AND RMT( 1)=2.20000 > > >> SUMS TO 3.40000 LT. NN-DIST= 3.72997 > > >> NN ENDS > > >>> inputfiles for lapw1c/2c prepared, no inversion present > > >>> (14:04:46) > > >> next is kgen > > >> 12 symmetry operations without inversion > > >> inversion added (non-spinpolarized non-so calculation) > > >> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of > > >> G) > > >> length of reciprocal lattice vectors: 1.182 1.182 0.639 12.274 > > >> 12.274 6.638 > > >> 76 k-points generated, ndiv= 12 12 > > >> 6 > > >> KGEN ENDS > > >> next is dstart > > >>> dstart -c -p > & .mist (14:04:46) running dstart in single mode > > >> C T F > > >> DSTART ENDS > > >> 0.747u 0.014s 0:00.26 288.4% 0+0k 0+1296io 0pf+0w > > >> > > >> -----> new ZnO.in0 generated > > >> init_lapw finished ok > > >> > > >> > > >> > > >> > > >> _______________________________________________ > > >> Wien mailing list > > >> [email protected] > > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > >> SEARCH the MAILING-LIST at: > > >> http://www.mail-archive.com/[email protected]/index.html > > > _______________________________________________ > > > Wien mailing list > > > [email protected] > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > SEARCH the MAILING-LIST at: > > > http://www.mail-archive.com/[email protected]/index.html > > > > -- > > -------------------------------------------------------------------------- > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > > Phone: +43-1-58801-165300 > > Email: [email protected] WIEN2k: http://www.wien2k.at > > WWW: http://www.imc.tuwien.ac.at > > ------------------------------------------------------------------------- > > _______________________________________________ > > Wien mailing list > > [email protected] > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/[email protected]/index.html > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html
ZnO.struct
Description: Binary data
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