[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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