@Fecher, Gerhard I am following the guidance laid out in Mr. Blaha's instructional manual.
On Fri, 14 Jun 2024 at 14:43, Fecher, Gerhard <[email protected]> wrote: > > I tried both, your original file as well as one with the RMT's from the > structure editor, > both cases were running without problems with core charge separation energy > -6.0 Ry and -7.0 Ry (Warning about the Zn 3p 3p* in lstart at -6 Ry) > > Check: > - did you use a fresh calculation always in a new directory, did you delete > the old directories ? > - did you use w2web or did you use the command line commands ? > - did you use batch initialisation or did you go through it step by step ? > (- which Wien2k version do you use ?) > > suggestion: Go through the W2Web initialisation step by step to see how it > works > do the same from the command line > accept the suggestions by the program don't try to use your > own parameters. > > It seems you are doing something very essential wrong. > No one can guess which step you miss, is incorrect, or which parameters you > use. You have to find out by yourself. > > Who tought you how to use the program correctly ? > > 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: Freitag, 14. Juni 2024 10:33 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] Charge leakage too large > > Hi Fecher, Gerhard > I tried both structeditor RMT suggestion structure and the reported values. > But still > LAPW0 END > LAPW1 END > LAPW2 END > CORE END > ERROR: NEC01 charge leakage too large > > On Fri, 14 Jun 2024 at 12:25, Fecher, Gerhard <[email protected]> wrote: > > > > I tried your structure file, the calculation runs and converges without any > > problems > > I can't guess right what you are doing wrong > > > > Suggestion: start a new calculation in a fresh directory > > use all standard parameters for the initialisation > > > > Note 1: in your structure file you do not use the RMT's suggested by the > > structureditor, why ?? Remember the remark of Peter on that. > > Note 2: the charge leakage might be a little smaller if you set the energy > > of the core valence separation to -7.0 Ry) > > > > 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: Freitag, 14. Juni 2024 06:32 > > An: A Mailing list for WIEN2k users > > Betreff: Re: [Wien] Charge leakage too large > > > > @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 > > _______________________________________________ > > 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 _______________________________________________ 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
