[Wien] NEC01 charge leakage too large
Peter Blaha
peter.blaha at tuwien.ac.at
Thu Nov 21 08:41:25 CET 2024
First of all, it seems you are not using the latest WIEN2k version. Your
screen output of init_lapw is incomplete and you are missing the
"important" lines (this issue is in connection with using gfortran
instead of ifort - an issue fixed in the last release.)
The proper outputf init_lapw should look like:
.....
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
Atomic configuration for atom: V Z= 23.00
E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
1S -394.216701 -394.216968 1.00 1.00 1.0000 T
2S -44.285580 -44.261597 1.00 1.00 1.0000 T
2P* -37.319625 -37.301482 1.00 1.00 1.0000 T
2P -36.798053 -36.779474 2.00 2.00 1.0000 T
3S -5.189741 -5.120387 1.00 1.00 0.9799 F
3P* -3.305485 -3.237119 1.00 1.00 0.9582 F
3P -3.244317 -3.176108 2.00 2.00 0.9561 F
3D* -0.407664 -0.348515 2.00 1.00 0.7563 F
4S -0.353120 -0.336486 1.00 1.00 0.0799 F
Atomic configuration for atom: Sr Z= 38.00
E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
1S -1170.905122 -1170.905122 1.00 1.00 1.0000 T
2S -158.522054 -158.522054 1.00 1.00 1.0000 T
2P* -144.259946 -144.259946 1.00 1.00 1.0000 T
2P -139.232030 -139.232030 2.00 2.00 1.0000 T
3S -24.520019 -24.520019 1.00 1.00 1.0000 T
3P* -19.341297 -19.341297 1.00 1.00 1.0000 T
3P -18.570518 -18.570518 2.00 2.00 1.0000 T
3D* -9.484048 -9.484048 2.00 2.00 1.0000 T
3D -9.349545 -9.349545 3.00 3.00 1.0000 T
4S -3.004919 -3.004919 1.00 1.00 0.9747 F
4P* -1.734823 -1.734823 1.00 1.00 0.9285 F
4P -1.649558 -1.649558 2.00 2.00 0.9194 F
5S -0.259157 -0.259157 1.00 1.00 0.0805 F
Atomic configuration for atom: O Z= 8.00
E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
1S -37.835755 -37.745366 1.00 1.00 1.0000 T
2S -1.852847 -1.614226 1.00 1.00 0.8501 F
2P* -0.752776 -0.529460 1.00 1.00 0.7598 F
2P -0.749999 -0.526947 2.00 0.00 0.7828 F
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 (08:26:43) SPACE GROUP CONTAINS INVERSION
0.002u 0.002s 0:00.00 0.0% 0+0k 0+88io 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
Atomic configuration for atom: V Z= 23.00
E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
1S -394.216701 -394.216968 1.00 1.00 1.0000 T
2S -44.285580 -44.261597 1.00 1.00 1.0000 T
2P* -37.319625 -37.301482 1.00 1.00 1.0000 T
2P -36.798053 -36.779474 2.00 2.00 1.0000 T
3S -5.189741 -5.120387 1.00 1.00 0.9799 F
3P* -3.305485 -3.237119 1.00 1.00 0.9582 F
3P -3.244317 -3.176108 2.00 2.00 0.9561 F
3D* -0.407664 -0.348515 2.00 1.00 0.7563 F
4S -0.353120 -0.336486 1.00 1.00 0.0799 F
Atomic configuration for atom: Sr Z= 38.00
E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
1S -1170.905138 -1170.905138 1.00 1.00 1.0000 T
2S -158.522058 -158.522058 1.00 1.00 1.0000 T
2P* -144.259952 -144.259952 1.00 1.00 1.0000 T
2P -139.232035 -139.232035 2.00 2.00 1.0000 T
3S -24.520026 -24.520026 1.00 1.00 1.0000 T
3P* -19.341304 -19.341304 1.00 1.00 1.0000 T
3P -18.570525 -18.570525 2.00 2.00 1.0000 T
3D* -9.484055 -9.484055 2.00 2.00 1.0000 T
3D -9.349552 -9.349552 3.00 3.00 1.0000 T
4S -3.004925 -3.004925 1.00 1.00 0.9639 F
4P* -1.734828 -1.734828 1.00 1.00 0.9070 F
4P -1.649563 -1.649563 2.00 2.00 0.8960 F
5S -0.259162 -0.259162 1.00 1.00 0.0654 F
Atomic configuration for atom: O Z= 8.00
E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
1S -37.835755 -37.745366 1.00 1.00 1.0000 T
2S -1.852847 -1.614226 1.00 1.00 0.8501 F
2P* -0.752776 -0.529460 1.00 1.00 0.7598 F
2P -0.749999 -0.526947 2.00 0.00 0.7828 F
LSTART ENDS
atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS
RMT_min: 1.66 Z_min: 8
set RKmax = 7.27000000000000000000
As you can see, the -prec 2 reduced the large Sr sphere to 2.35 (in
order to minimize linearization errors of the radial wavefunctions). In
this output you can also see which states are treated as core and which
as valence (T or F in the last column) and the corresponding
"localization" (last but one column). 1.0000 means completely confined
inside sphere - good core state. Valence states can be very delocalized
(eg. Sr 5s: only 6.5% of its chare is inside the sphere). In your WIEN2k
installation, you can find this in case.outputst).
In any case, there is NO indication for any charge leakage and in fact,
if I run an scf-cycle with your struct file it runs perfectly fine with
minimal leakage (which can be neglected):
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000000 84.99986805
Plane Wave
So there must be something else wrong in your installation, leading to
this :NEC01 error.
Check case.scfm what :NEC01 says......
I suggest to download the latest version and install it.
Regards
Am 21.11.2024 um 08:14 schrieb Long Zhang via Wien:
> 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
> <mailto: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/
> <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/>
> > msg22819.html <https://www.mail-archive.com/ <https://www.mail-
> archive.com/>
> > wien at zeus.theochem.tuwien.ac.at/msg22819.html <http://
> 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
> >
> >
> > _______________________________________________
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>
> --
> -----------------------------------------------------------------------
> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>
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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
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