[Wien] Charge leakage too large

[Fecher, Gerhard]

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