[Wien] NEC01 charge leakage too large
Long Zhang
lzhang7 at ameslab.gov
Thu Nov 21 08:14:36 CET 2024
Hi,
Thanks for all and sorry for the late follow up.
Yet I have not been successful in doing this after adopting the
suggestions.
Take the SrVO3 as the example.
I first did "setrmt -r 3". The screen output is attached.
It created the SrVO3.struct_setrmt with RMT = 1.84 / 2.47 / 1.66 for V / Sr
/ O.
Then I did "init_lapw -prec 2". The screen output is also attached.
It resets the RMT of Sr from 2.47 to 2.35.
The chunk of lstart-related output is like this:
next is lstart
3 Atoms found: with labels V Sr O
generate atomic configuration for atom 1 : V
generate atomic configuration for atom 2 : Sr
generate atomic configuration for atom 3 : 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
Here I can't find the "charge leakage" information in the screen output of
lstart.
It suggests "(check how much core charge leaks out of MT-sphere)", but
where should I look for it?
Then, doing "run_lapw" still results in the same error.
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW2 END
STOP CORE END
STOP ERROR: NEC01 charge leakage too large
Please suggest me to do more about this!
On Tue, Nov 12, 2024 at 11:43 AM Peter Blaha <peter.blaha at tuwien.ac.at>
wrote:
> Hi,
>
> You have to learn a few wien2k "rules".
>
> i) How did you create the struct files ? Always set the sphere sizes
> according to the recommendations (see below).
>
> ii) It is VERY important that you use setrmt to set proper RMT
> radii. If you want to change lattice parameters or optimize positions,
> you may want to reduce the RMT using setrmt -r 3 or similar.
> Remember: in order to compare total energies, RMTs (and RKMAX) should be
> identical (or "equivalent").
>
> iii) During initialization observe the output of lstart, which lists all
> orbitals of all atoms, their energies and in particular the "charge
> leakage". If it is too large, it will create a -lcore file for you, or
> with -prec 2 will rerun lstart with a smaller -ecut automatically to
> avoid any core leakage.
>
> iv) The init_lapw has now these -prec 0-3/0-3n (for semiconductors)
> switches and it is highly recommended to use them (and not set emin,
> rkmax, k-points manually - except you "know what you are doing").
> For such small cases I would always use -prec 2 (2n), larger one can
> start with -prec 1. When you do large force minimizations -prec 0 might
> be a good choice (at the beginning) until the forces are small.
>
> -----------------
> The error occurred in MIXER, thus you should not only provide the "stop
> Error" statement, but check *.error files and *scfm, *outputm (m for
> mixer) and *dayfile.
> You may find more information which may give you a hint what was wrong.
>
>
>
> Am 12.11.2024 um 04:25 schrieb Long Zhang via Wien:
> > Dear Wien users,
> >
> > I am running WIEN2k 23.2 with the attached two simple cases.
> > The initialization runs OK in both cases.
> > init_lapw -vxc 13 -ecut -6.0 -rkmax 7 -numk 500
> >
> > Then I got the following error when executing run_lapw in both cases.
> >
> > STOP LAPW0 END
> > STOP LAPW1 END
> > STOP LAPW2 END
> > STOP CORE END
> > STOP ERROR: NEC01 charge leakage too large
> >
> > > stop error
> >
> > I searched the mail archive and there's a similar question in 2023
> > (https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/
> > msg22819.html <https://www.mail-archive.com/
> > wien at zeus.theochem.tuwien.ac.at/msg22819.html>)
> > where it's suggested to re-run the initialization with only "-prec 1"
> > with no other options.
> > I did it, for both cases, but it's not helping.
> > What else can I do to fix the too large charge leakage?
> >
> > Best regards,
> > Long
> >
> >
> > _______________________________________________
> > 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
>
> --
> -----------------------------------------------------------------------
> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
> -------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
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(myenv) zhang714 at perlmutter:login28:/pscratch/sd/z/zhang714/wien2k_jobs/SrVO3>
(myenv) zhang714 at perlmutter:login28:/pscratch/sd/z/zhang714/wien2k_jobs/SrVO3> setrmt -r 3
specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)]
dmax 20.000000000000000
dfac,DSTMAX: 2.0000000000000000 20.000000000000000
iix,iiy,iiz 4 4 4 29.033904000000000 29.033904000000000 29.033904000000000
ATOM 1 V ATOM 3 O
RMT( 1)=1.80000 AND RMT( 3)=1.20000
SUMS TO 3.00000 LT. NN-DIST= 3.62924
ATOM 2 Sr ATOM 3 O
RMT( 2)=2.00000 AND RMT( 3)=1.20000
SUMS TO 3.20000 LT. NN-DIST= 5.13252
ATOM 3 O ATOM 1 V
RMT( 3)=1.20000 AND RMT( 1)=1.80000
SUMS TO 3.00000 LT. NN-DIST= 3.62924
STOP NN ENDS
0.007u 0.007s 0:00.02 0.0% 0+0k 400+48io 14pf+0w
atom Z RMT-max RMT
1 23.0 1.84 1.84
2 38.0 2.47 2.47
3 8.0 1.66 1.66
file SrVO3.struct_setrmt generated
(myenv) zhang714 at perlmutter:login28:/pscratch/sd/z/zhang714/wien2k_jobs/SrVO3>
(myenv) zhang714 at perlmutter:login28:/pscratch/sd/z/zhang714/wien2k_jobs/SrVO3>
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(myenv) zhang714 at perlmutter:login28:/pscratch/sd/z/zhang714/wien2k_jobs/SrVO3>
(myenv) zhang714 at perlmutter:login28:/pscratch/sd/z/zhang714/wien2k_jobs/SrVO3>
(myenv) zhang714 at perlmutter:login28:/pscratch/sd/z/zhang714/wien2k_jobs/SrVO3> init_lapw -prec 2
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 4 29.033904000000000 29.033904000000000 29.033904000000000
ATOM 1 V ATOM 3 O
RMT( 1)=1.84000 AND RMT( 3)=1.66000
SUMS TO 3.50000 LT. NN-DIST= 3.62924
ATOM 2 Sr ATOM 3 O
RMT( 2)=2.47000 AND RMT( 3)=1.66000
SUMS TO 4.13000 LT. NN-DIST= 5.13252
ATOM 3 O ATOM 1 V
RMT( 3)=1.66000 AND RMT( 1)=1.84000
SUMS TO 3.50000 LT. NN-DIST= 3.62924
STOP NN ENDS
0.005u 0.008s 0:00.02 0.0% 0+0k 376+48io 14pf+0w
next is sgroup
> sgroup (22:17:44) 0.003u 0.006s 0:00.01 0.0% 0+0k 0+16io 0pf+0w
Names of point group: m-3m 4/m -3 2/m Oh
Names of point group: m-3m 4/m -3 2/m Oh
Names of point group: 4/mmm 4/m 2/m 2/m D4h
Number and name of space group: 221 (P m -3 m)
next is symmetry
> symmetry (22:17:45) SPACE GROUP CONTAINS INVERSION
0.008u 0.004s 0:00.01 0.0% 0+0k 192+88io 19pf+0w
next is lstart
3 Atoms found: with labels V Sr O
generate atomic configuration for atom 1 : V
generate atomic configuration for atom 2 : Sr
generate atomic configuration for atom 3 : 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
atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS
RMT of atom Sr reset to 2.35
file SrVO3.struct_setrmt generated with radii: Sr:2.35
next is symmetry
> symmetry (22:17:45) SPACE GROUP CONTAINS INVERSION
0.004u 0.008s 0:00.01 0.0% 0+0k 0+72io 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
STOP LSTART ENDS
atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS
1.66 8
set RKmax = 7.75333333333333333333
set LVNS = 6
set GMAX = 20.0
set IFFTfac = 3.0
> inputfiles prepared (22:17:46)
inputfiles prepared
next is kgen
STOP KGEN ENDS
NUMK: 1000
basic k-mesh: 9, 9, 9 = 729, kfactor = 10
NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K)
length of reciprocal lattice vectors (bohr^-1): 0.866 0.866 0.866
Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
220 k-points generated, ndiv= 19 19 19
delta-K (bohr^-1): 0.0456 0.0456 0.0456
STOP KGEN ENDS
next is dstart
> dstart -p > & .mist (22:17:46) running dstart in single mode
STOP DSTART ENDS
1.196u 0.050s 0:00.73 169.8% 0+0k 504+832io 41pf+0w
-----> new SrVO3.in0 generated
init_lapw finished ok
(myenv) zhang714 at perlmutter:login28:/pscratch/sd/z/zhang714/wien2k_jobs/SrVO3>
(myenv) zhang714 at perlmutter:login28:/pscratch/sd/z/zhang714/wien2k_jobs/SrVO3>
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