[Wien] Charge leakage too large
Chithra M Mathew
chithramm at nirmalagiricollege.ac.in
Fri Jun 14 06:39:18 CEST 2024
@Peter Blaha
because I'm new to DFT/Wien2k, I'm struggling to understand these parameters.
On Tue, 11 Jun 2024 at 16:43, Peter Blaha <peter.blaha at tuwien.ac.at> wrote:
>
> As you can see, :NEC01 has not enough charge.
>
> A bit above in case.scfm you should see the core charges. I expect they
> are all ok ?
>
> What about :NTO ??
>
> next check case.scf2. How many bands are occupied, what is :CHA
>
> I'd expect that your case.struct is wrong, i.e. has incorrect symmetry
> operations and then mixer cannot calculate the plane wave charge correctly.
>
>
>
> Am 11.06.2024 um 12:37 schrieb Chithra M Mathew:
> > 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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>
> --
> --------------------------------------------------------------------------
> 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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