[Wien] Charge leakage too large

Fecher, Gerhard fecher at uni-mainz.de
Mon Jun 10 13:48:59 CEST 2024


This doesn't answer my questions and does not use my suggestions, does it ?

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 13:03
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Charge leakage too large

specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about
  1.d-5, 20)]
 DSTMAX:   20.0000000000000
 iix,iiy,iiz           4           4           3   24.5619040000000
   24.5619040000000        29.5012710000000

    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
0.003u 0.000s 0:00.00 0.0% 0+0k 0+48io 0pf+0w
 next is sgroup
>   sgroup (16:33:04) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
  Names of point group: 3m1    3m1    C3v
  Names of point group: 3m1    3m1    C3v
Number and name of space group: 186 (P 63 m c)
 next is symmetry
>   symmetry (16:33:04)  SPACE GROUP DOES NOT CONTAIN INVERSION
0.000u 0.002s 0:00.00 0.0% 0+0k 0+40io 0pf+0w
 next is lstart
  SELECT XCPOT:
  recommended: PBE    [(13) GGA of Perdew-Burke-Ernzerhof 96]
               LDA    [( 5)]
               WC     [(11)  GGA of Wu-Cohen 2006]
               PBESOL [(19) GGA of Perdew etal. 2008]
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization
  (between 0.97 and 1.0) to select core state

Atomic configuration for atom: Zn    Z=  30.00
          E-up(Ry)      E-dn(Ry)   Occupancy   q/sphere  core-state
  1S    -699.940285   -699.940285  1.00  1.00    1.0000  T
  2S     -85.104763    -85.104763  1.00  1.00    1.0000  T
  2P*    -74.944685    -74.944685  1.00  1.00    1.0000  T
  2P     -73.190086    -73.190086  2.00  2.00    1.0000  T
  3S      -9.495639     -9.495639  1.00  1.00    0.9999  T
  3P*     -6.279899     -6.279899  1.00  1.00    0.9994  T
  3P      -6.054663     -6.054663  2.00  2.00    0.9993  T
  3D*     -0.761030     -0.761030  2.00  2.00    0.9682  F
  3D      -0.734827     -0.734827  3.00  3.00    0.9665  F
  4S      -0.439409     -0.439409  1.00  1.00    0.3864  F

Atomic configuration for atom: O     Z=   8.00
          E-up(Ry)      E-dn(Ry)   Occupancy   q/sphere  core-state
  1S     -37.835755    -37.745366  1.00  1.00    1.0000  T
  2S      -1.852846     -1.614226  1.00  1.00    0.6153  F
  2P*     -0.752776     -0.529460  1.00  1.00    0.5509  F
  2P      -0.749999     -0.526947  2.00  0.00    0.5731  F
LSTART ENDS
>   inputfiles prepared (16:33:05)
 inputfiles prepared
 inversion is NOT present
>   inputfiles for lapw1c/2c prepared, no inversion present (16:33:05)
 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 (16:33:05) running dstart in single mode
 C  T F
DSTART ENDS
0.646u 0.008s 0:00.17 376.4% 0+0k 0+1296io 0pf+0w

-----> new ZnO.in0 generated
  init_lapw finished ok

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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