[Wien] Charge leakage too large
Fecher, Gerhard
fecher at uni-mainz.de
Fri Jun 14 08:57:30 CEST 2024
In the present case it should not matter whether or not you number the atoms,
this leads into a wrong direction.
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 Gavin Abo [gabo13279 at gmail.com]
Gesendet: Freitag, 14. Juni 2024 07:01
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Charge leakage too large
Does attached struct file give same NEC error for you? It has some
differences. For example, it doesn't have the special labels such as
"Zn1" like in your struct.
ZnO structure parameters were used from
https://next-gen.materialsproject.org/materials/mp-2133#summary
They were put in StructGen, after clicking "set automatically RM and
continue editing" the Reduce RMTs by 0% using new scheme was used for
creating the ZnO.struct file.
Below is what happened on my system:
username at computername:~/wiendata/ZnO$ lsb_release -a
No LSB modules are available.
Distributor ID: Ubuntu
Description: Ubuntu 24.04 LTS
Release: 24.04
Codename: noble
username at computername:~/wiendata/ZnO$ cat $WIENROOT/WIEN2k_VERSION
WIEN2k_23.2 (Release 9/3/2022)
username at computername:~/wiendata/ZnO$ ls -l
total 4
-rw-rw-r-- 1 username username 954 Jun 13 22:44 ZnO.struct
username at computername:~/wiendata/ZnO$ init_lapw -b
next is setrmt
next is nn
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about 1.d-5, 20)]
dfac,DSTMAX: 2.0000000000000000 20.000000000000000
iix,iiy,iiz 4 4 3
24.490860000000001 24.490860000000001 29.593122000000001
ATOM 1 Zn ATOM 2 O
RMT( 1)=1.99000 AND RMT( 2)=1.72000
SUMS TO 3.71000 LT. NN-DIST= 3.73063
ATOM 2 O ATOM 1 Zn
RMT( 2)=1.72000 AND RMT( 1)=1.99000
SUMS TO 3.71000 LT. NN-DIST= 3.73063
STOP NN ENDS
0.003u 0.000s 0:00.00 0.0% 0+0k 0+56io 0pf+0w
next is sgroup
> sgroup (22:46:00) 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 (22:46:00) SPACE GROUP DOES NOT CONTAIN INVERSION
0.000u 0.000s 0:00.00 0.0% 0+0k 192+40io 1pf+0w
next is lstart
2 Atoms found: with labels Zn O
generate atomic configuration for atom 1 : Zn
generate atomic configuration for atom 2 : O
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
STOP LSTART ENDS
file .lcore created, scf-cycle with core-density superposition !
1.7200 8
set RKmax = 6.25333333333333333333
set LVNS = 6
set GMAX = 16.0
set IFFTfac = 2.0
> inputfiles prepared (22:46:00)
inputfiles prepared
inversion is NOT present
> inputfiles for lapw1c/2c prepared, no inversion present (22:46:00)
next is kgen
STOP KGEN ENDS
NUMK: 1000
basic k-mesh: 12, 12, 7 = 1008, kfactor = 1
12 symmetry operations without inversion
inversion added (non-spinpolarized non-so calculation)
NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for
delta-K)
length of reciprocal lattice vectors (bohr^-1): 1.185 1.185 0.637
76 k-points generated, ndiv= 12 12 6
delta-K (bohr^-1): 0.0987 0.0987 0.1062
STOP KGEN ENDS
next is dstart
> dstart -c -p > & .mist (22:46:00) running dstart in single mode
STOP DSTART ENDS
0.528u 0.007s 0:00.54 96.2% 0+0k 4096+1288io 13pf+0w
-----> new ZnO.in0 generated
init_lapw finished ok
username at computername:~/wiendata/ZnO$ run_lapw
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW2 END
STOP CORE END
STOP DSTART ENDS
STOP MIXER END
ec cc fc and str_conv 0 1 1 1
in cycle 2 ETEST: 0 CTEST: 0 STRTEST: 0
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW2 END
STOP CORE END
STOP DSTART ENDS
STOP MIXER END
ec cc fc and str_conv 0 1 1 1
...
in cycle 7 ETEST: .0024352750000000 CTEST: .0096356 STRTEST: 0
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW2 END
STOP CORE END
STOP DSTART ENDS
STOP MIXER END
ec cc fc and str_conv 0 1 1 1
in cycle 8 ETEST: .0006986500000000 CTEST: .0065417 STRTEST: 0
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW2 END
STOP CORE END
STOP DSTART ENDS
STOP MIXER END
ec cc fc and str_conv 1 1 1 1
> stop
On 6/13/2024 10:32 PM, Chithra M Mathew wrote:
> @Fecher, Gerhard
>
> On Tue, 11 Jun 2024 at 20:13, Fecher, Gerhard <fecher at uni-mainz.de> wrote:
>> you have never shown your case.struct file !!!
>>
>> your NEC01: is realy strange
>>
>> I was recently running ZnO with wurtzide structure and had no problems.
>>
>> 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: Dienstag, 11. Juni 2024 12:37
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] Charge leakage too large
>>
>> 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
>>>>>
>>>>>
>>>>>
>>>>>
>>>>> _______________________________________________
>>>>> Wien mailing list
>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>> _______________________________________________
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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
>>> WWW: http://www.imc.tuwien.ac.at
>>> -------------------------------------------------------------------------
>>>
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