[Wien] Charge leakage too large

[Peter Blaha]

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
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