[Wien] Charge leakage too large
Chithra M Mathew
chithramm at nirmalagiricollege.ac.in
Fri Jun 14 10:33:31 CEST 2024
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 <fecher at uni-mainz.de> 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 [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Chithra M Mathew [chithramm at nirmalagiricollege.ac.in]
> 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 <fecher at uni-mainz.de> 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 [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Chithra M Mathew [chithramm at nirmalagiricollege.ac.in]
> > 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 <peter.blaha at tuwien.ac.at> 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 <fecher at uni-mainz.de> 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 [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Chithra M Mathew [chithramm at nirmalagiricollege.ac.in]
> > > >> 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
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> > >
> > > --
> > > --------------------------------------------------------------------------
> > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > > Phone: +43-1-58801-165300
> > > Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
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