[Wien] Charge leakage too large
Peter Blaha
peter.blaha at tuwien.ac.at
Tue Jun 11 13:13:47 CEST 2024
As you can see, :NEC01 has not enough charge.
A bit above in case.scfm you should see the core charges. I expect they
are all ok ?
What about :NTO ??
next check case.scf2. How many bands are occupied, what is :CHA
I'd expect that your case.struct is wrong, i.e. has incorrect symmetry
operations and then mixer cannot calculate the plane wave charge correctly.
Am 11.06.2024 um 12:37 schrieb Chithra M Mathew:
> Thank you for the response
> I tried RMT value for Zn 2.1 and for O from 1.62 to 1.4.
> Initialisation is done without error.
>
> .scfm file
> NEC01: NUCLEAR AND ELECTRONIC CHARGE 76.00000 70.29675
> :WAR : NEC01: average large charge leakage: 1.42581229073737 e/atom
> :ERROR : NEC01: average charge leakage too large: 1.42581229073737 e/atom
> Check FERMI method (use TEMP(S) for 2D), check symmetry (rounding
> errors in case.struct)
>
> output file
> :WARNING: Iteration 1 occurs more than once in this scf file!!!
>
> Dont know how to rectify this.
> ZnO.lcore file is empty
>
> On Tue, 11 Jun 2024 at 13:34, Peter Blaha <peter.blaha at tuwien.ac.at> wrote:
>>
>> 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
>> Phone: +43-1-58801-165300
>> Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
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