[Wien] Charge leakage too large
Fecher, Gerhard
fecher at uni-mainz.de
Fri Jun 14 08:55:18 CEST 2024
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
> > >> Wien at zeus.theochem.tuwien.ac.at
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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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