[Wien] Charge leakage too large

[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
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html