<div dir="auto">Have you tried the calculations with any other compound? The same error is coming or not! </div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 11 Jun, 2024, 4:08 pm Chithra M Mathew, <<a href="mailto:chithramm@nirmalagiricollege.ac.in">chithramm@nirmalagiricollege.ac.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Thank you for the response<br>
I tried RMT value for Zn 2.1 and for O from 1.62 to 1.4.<br>
Initialisation is done without error.<br>
<br>
.scfm file<br>
NEC01: NUCLEAR AND ELECTRONIC CHARGE 76.00000 70.29675<br>
:WAR : NEC01: average large charge leakage: 1.42581229073737 e/atom<br>
:ERROR : NEC01: average charge leakage too large: 1.42581229073737 e/atom<br>
Check FERMI method (use TEMP(S) for 2D), check symmetry (rounding<br>
errors in case.struct)<br>
<br>
output file<br>
:WARNING: Iteration 1 occurs more than once in this scf file!!!<br>
<br>
Dont know how to rectify this.<br>
ZnO.lcore file is empty<br>
<br>
On Tue, 11 Jun 2024 at 13:34, Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank" rel="noreferrer">peter.blaha@tuwien.ac.at</a>> wrote:<br>
><br>
> Hi,<br>
><br>
> Please use the RMTs (or stay close to them) which setrmt recommends.<br>
> Your O sphere is very small and unless there is a particular reason (eg.<br>
> total energies for the O2 molecule is necessary, ....) I would not do that.<br>
><br>
> For small Zn spheres, reducing the ecut to -7 is the proper way to do.<br>
><br>
> Your core leakage error must come from somewhere else.<br>
><br>
> Please check your case.scfm file (:NEC01 and core charges) and also<br>
> case.outputm.<br>
> You should find out what causes the large charge leakage. Maybe case.in2<br>
> (NE) is wrong, ....<br>
><br>
><br>
> Am 11.06.2024 um 09:14 schrieb Chithra M Mathew:<br>
> > Sorry I'm new to Wien2k.<br>
> > The lattice parameters are ok and the positions given in the correct<br>
> > coordinates.<br>
> > In setting up the calculation the default RMT's mean that there is<br>
> > core charge leakage. Then RMT value for Zn 2.1 and for O 1.4 used.<br>
> > Tried the separation to -7.0Ry (Zn 3P core level binding energy 6.69Ry)<br>
> > I also attempted to reduce RKmax to adjust for the smaller value of<br>
> > RMTmin, but the same type of error occurs.<br>
> > Initialisation is done without error.<br>
> > But when do scf cycle<br>
> ><br>
> > LAPW0 END<br>
> > LAPW1 END<br>
> > LAPW2 END<br>
> > CORE END<br>
> > ERROR: NEC01 charge leakage too large<br>
> ><br>
> > Is there something else that I should be doing in the setup?<br>
> ><br>
> > On Mon, 10 Jun 2024 at 15:50, Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de" target="_blank" rel="noreferrer">fecher@uni-mainz.de</a>> wrote:<br>
> >><br>
> >> Like usual:<br>
> >> Check you’re structure, are the lattice parameters ok and the positions given in the correct coordinates ?<br>
> >> Change the RMTs, where are they coming from ?<br>
> >> Decrease energy to separate core and valence, which value did you use ? are the Zn 3p in the core ?<br>
> >> Search the mailing list to find what others did when they hit this problem<br>
> >><br>
> >> Ciao<br>
> >> Gerhard<br>
> >><br>
> >> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
> >> "I think the problem, to be quite honest with you,<br>
> >> is that you have never actually known what the question is."<br>
> >><br>
> >> ====================================<br>
> >> Dr. Gerhard H. Fecher<br>
> >> Institut of Physics<br>
> >> Johannes Gutenberg - University<br>
> >> 55099 Mainz<br>
> >> ________________________________________<br>
> >> Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Chithra M Mathew [<a href="mailto:chithramm@nirmalagiricollege.ac.in" target="_blank" rel="noreferrer">chithramm@nirmalagiricollege.ac.in</a>]<br>
> >> Gesendet: Montag, 10. Juni 2024 10:42<br>
> >> An: A Mailing list for WIEN2k users<br>
> >> Betreff: [Wien] Charge leakage too large<br>
> >><br>
> >> Hi<br>
> >> When conducting the SCF cycle for ZnO, I'm facing a charge leakage error. How to solve this.<br>
> >><br>
> >><br>
> >> LAPW0 END<br>
> >> LAPW1 END<br>
> >> LAPW2 END<br>
> >> CORE END<br>
> >> ERROR: NEC01 charge leakage too large<br>
> >><br>
> >><br>
> >><br>
> >><br>
> >> ATOM 1 Zn ATOM 2 O<br>
> >> RMT( 1)=2.20000 AND RMT( 2)=1.20000<br>
> >> SUMS TO 3.40000 LT. NN-DIST= 3.72997<br>
> >><br>
> >> ATOM 2 O ATOM 1 Zn<br>
> >> RMT( 2)=1.20000 AND RMT( 1)=2.20000<br>
> >> SUMS TO 3.40000 LT. NN-DIST= 3.72997<br>
> >> NN ENDS<br>
> >>> inputfiles for lapw1c/2c prepared, no inversion present (14:04:46)<br>
> >> next is kgen<br>
> >> 12 symmetry operations without inversion<br>
> >> inversion added (non-spinpolarized non-so calculation)<br>
> >> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)<br>
> >> length of reciprocal lattice vectors: 1.182 1.182 0.639 12.274 12.274 6.638<br>
> >> 76 k-points generated, ndiv= 12 12 6<br>
> >> KGEN ENDS<br>
> >> next is dstart<br>
> >>> dstart -c -p > & .mist (14:04:46) running dstart in single mode<br>
> >> C T F<br>
> >> DSTART ENDS<br>
> >> 0.747u 0.014s 0:00.26 288.4% 0+0k 0+1296io 0pf+0w<br>
> >><br>
> >> -----> new ZnO.in0 generated<br>
> >> init_lapw finished ok<br>
> >><br>
> >><br>
> >><br>
> >><br>
> >> _______________________________________________<br>
> >> Wien mailing list<br>
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> > _______________________________________________<br>
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><br>
> --<br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-1-58801-165300<br>
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</blockquote></div>