[Wien] Charge leakage too large

Chithra M Mathew chithramm at nirmalagiricollege.ac.in
Fri Jun 14 06:34:02 CEST 2024 

No problem with TiC


On Tue, 11 Jun 2024 at 16:15, Burhan Ahmed <burhan.ahmed at aus.ac.in> wrote:
>
> Have you tried the calculations with any other compound? The same error is coming or not!
>
> On Tue, 11 Jun, 2024, 4:08 pm Chithra M Mathew, <chithramm at nirmalagiricollege.ac.in> wrote:
>>
>> 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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