[Wien] Charge leakage too large
Chithra M Mathew
chithramm at nirmalagiricollege.ac.in
Fri Jun 14 12:14:52 CEST 2024
Hi
I just wiped out all my wien2k structure generation files and
restarted with a new folder with the old struct file, and somehow all
the issues vanished. Now, the exact same file runs without any errors.
Weird!
On Fri, 14 Jun 2024 at 15:44, Chithra M Mathew
<chithramm at nirmalagiricollege.ac.in> wrote:
>
> @Fecher, Gerhard
> I am following the guidance laid out in Mr. Blaha's instructional manual.
>
> On Fri, 14 Jun 2024 at 14:43, Fecher, Gerhard <fecher at uni-mainz.de> wrote:
> >
> > 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
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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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