[Wien] Charge leakage too large

Tue Jun 11 12:45:09 CEST 2024

Have you tried the calculations with any other compound? The same error is
coming or not!

On Tue, 11 Jun, 2024, 4:08 pm Chithra M Mathew, <
chithramm at nirmalagiricollege.ac.in> wrote:

> 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
> > >>
> > >>
> > >>
> > >>
> > >> _______________________________________________
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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
> > WWW:   http://www.imc.tuwien.ac.at
> > -------------------------------------------------------------------------
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