[Wien] Charge leakage too large

Fecher, Gerhard fecher at uni-mainz.de
Tue Jun 11 16:43:17 CEST 2024


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
> >>
> >>
> >>
> >>
> >> _______________________________________________
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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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