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 [[email protected]] im Auftrag von Gavin Abo [[email protected]] Gesendet: Freitag, 14. Juni 2024 07:01 An: [email protected] 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@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@computername:~/wiendata/ZnO$ cat $WIENROOT/WIEN2k_VERSION WIEN2k_23.2 (Release 9/3/2022) username@computername:~/wiendata/ZnO$ ls -l total 4 -rw-rw-r-- 1 username username 954 Jun 13 22:44 ZnO.struct username@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@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 <[email protected]> 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 [[email protected]] im Auftrag von Chithra M >> Mathew [[email protected]] >> 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 <[email protected]> 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 <[email protected]> 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 [[email protected]] im Auftrag von >>>>> Chithra M Mathew [[email protected]] >>>>> 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 >>>>> [email protected] >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> SEARCH the MAILING-LIST at: >>>>> http://www.mail-archive.com/[email protected]/index.html >>>> _______________________________________________ >>>> Wien mailing list >>>> [email protected] >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> SEARCH the MAILING-LIST at: >>>> http://www.mail-archive.com/[email protected]/index.html >>> -- >>> -------------------------------------------------------------------------- >>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >>> Phone: +43-1-58801-165300 >>> Email: [email protected] WIEN2k: http://www.wien2k.at >>> WWW: http://www.imc.tuwien.ac.at >>> ------------------------------------------------------------------------- >>> _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
