[Wien] Charge leakage too large
Fecher, Gerhard
fecher at uni-mainz.de
Fri Jun 14 11:12:45 CEST 2024
I tried both, your original file as well as one with the RMT's from the structure editor,
both cases were running without problems with core charge separation energy -6.0 Ry and -7.0 Ry (Warning about the Zn 3p 3p* in lstart at -6 Ry)
Check:
- did you use a fresh calculation always in a new directory, did you delete the old directories ?
- did you use w2web or did you use the command line commands ?
- did you use batch initialisation or did you go through it step by step ?
(- which Wien2k version do you use ?)
suggestion: Go through the W2Web initialisation step by step to see how it works
do the same from the command line
accept the suggestions by the program don't try to use your own parameters.
It seems you are doing something very essential wrong.
No one can guess which step you miss, is incorrect, or which parameters you use. You have to find out by yourself.
Who tought you how to use the program correctly ?
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 10:33
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Charge leakage too large
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
> > > >> Wien at zeus.theochem.tuwien.ac.at
> > > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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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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