[Wien] semicore band ranges too large error: for MoSi2N4
Peter Blaha
peter.blaha at tuwien.ac.at
Tue Nov 14 10:26:50 CET 2023
I used exactly the struct file you sent (with your RMTs, even if I would
not choose them this way).
init -prec 1n
run_lapw
save rkm6
edit case.in1 to change RKmax
run_lapw
no problems.
I do not understand, how you can get your error: (SELECT E-top/bottom
not found) when you just change RKMAX. RKmax has nothing to do with
finding E-parameters.
Does it happen immediately after increasing RKmax ? or after a few
iterations. How is :DIS in this case ?
Am 14.11.2023 um 10:17 schrieb hajar.nejatipoor--- via Wien:
> Yes, I use WIEN2k_23.2
> Let me know how are rmt of atoms in structure file which you used.
>
> Sent from Yahoo Mail on Android
> <https://mail.onelink.me/107872968?pid=nativeplacement&c=Global_Acquisition_YMktg_315_Internal_EmailSignature&af_sub1=Acquisition&af_sub2=Global_YMktg&af_sub3=&af_sub4=100000604&af_sub5=EmailSignature__Static_>
>
> On Tue, Nov 14, 2023 at 11:31, Peter Blaha
> <peter.blaha at tuwien.ac.at> wrote:
> As I wrote before: I cannot reproduce this. For me it converges fine
> even with RKmax=7. No errors. Thus, I don't know how to help you.
>
> Are you using WIEN2k_23.2 ??
>
>
> Am 13.11.2023 um 15:39 schrieb hajar.nejatipoor--- via Wien:
> > Dear Dr. Blaha
> > I act as you said, but the problem "LAPW2' - semicore band-ranges
> too
> > large, ghostbands" exists again!!
> > LO for N-2s orbitals in case.in1c were removed, but it worked
> just for
> > rkm=6 (with or without LO for N).
> > I tried your way with changing rmt of atoms but the problem remained.
> >
> > I tried a normal scf with RKm=7, from the beginning, at a different
> > directory, but nothing was changed. Just, crashing LAPW2 is
> postponed in
> > some more cycles.
> > On Sunday, November 12, 2023 at 08:42:25 PM GMT+3:30, Peter Blaha
> > <peter.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>> wrote:
> >
> >
> > I tried your struct file, converged with RKM=6, saved, increased
> RKMax
> > to 7 and continued with run_lapw.
> > No problem. As expected with your RMTs rather small change from 6
> to 7
> > and quick convergence.
> >
> > You must have changed something else, like mixing a density with
> > different RMTs, .... ????
> >
> >
> > Am 12.11.2023 um 07:30 schrieb hajar.nejatipoor--- via Wien:
> > > Dear Dr. Blaha
> > > The way you proposed, just worked for RKm=6, and the error below
> > > appeared for the case of RKm=7:
> > > 'SELECT' - no energy limits found for atom 1 L= 0
> > > 'SELECT' - E-bottom -520.00000 E-top -520.00000
> > >
> > > It is worth to mention that since for Si-muffin tin radius
> 1.68, there
> > > is a huge charge leak out, I set the muffin tin raddii as:
> > >
> > > 1 42.0 2.12 2.2
> > > 2 14.0 1.68 2.1
> > > 3 7.0 1.61 1.2
> > > 4 7.0 1.60 1.2
> > >
> > > On Saturday, November 11, 2023 at 10:43:42 PM GMT+3:30, Peter
> Blaha
> > > <peter.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>
> <mailto:peter.blaha at tuwien.ac.at>> wrote:
> > >
> > >
> > > First of all, setrmt gives:
> > > 1 42.0 2.12 2.12
> > > 2 14.0 1.68 1.68
> > > 3 7.0 1.61 1.60
> > > 4 7.0 1.60 1.60
> > >
> > > So the N radii are much larger and Si and Mo smaller.
> > >
> > > It might be that the ghostband comes from N-2s, as the small
> RMT may not
> > > allow for 2 radial functions. You could try to remove the LO
> for N-s
> > > (only keep:
> > > 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
> global
> > > APW/LAPW)
> > > 0 -1.07 0.0010 CONT 1
> > > 1 0.30 0.0000 CONT 1
> > > for the N atoms (maybe use instead a HDLO).
> > >
> > >
> > > Am 11.11.2023 um 19:26 schrieb hajar.nejatipoor--- via Wien:
> > > > MoSi2N4
> > > > H LATTICE,NONEQUIV.ATOMS: 4 187_P-6m2
> > > > MODE OF CALC=RELA unit=bohr
> > > > 5.502431 5.502431 38.534460 90.000000 90.000000120.000000
> > > > ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> > > > MULT= 1 ISPLIT= 4
> > > > Mo1 NPT= 781 R0=0.00001000 RMT= 2.2000 Z: 42.000
> > > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> > > > 0.0000000 1.0000000 0.0000000
> > > > 0.0000000 0.0000000 1.0000000
> > > > ATOM -2: X=0.66666666 Y=0.33333334 Z=0.14710600
> > > > MULT= 2 ISPLIT= 4
> > > > -2: X=0.66666668 Y=0.33333334 Z=0.85289400
> > > > Si1 NPT= 781 R0=0.00010000 RMT= 2.1000 Z: 14.000
> > > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> > > > 0.0000000 1.0000000 0.0000000
> > > > 0.0000000 0.0000000 1.0000000
> > > > ATOM -3: X=0.33333333 Y=0.66666667 Z=0.82807700
> > > > MULT= 2 ISPLIT= 4
> > > > -3: X=0.33333334 Y=0.66666667 Z=0.17192300
> > > > N 1 NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 7.000
> > > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> > > > 0.0000000 1.0000000 0.0000000
> > > > 0.0000000 0.0000000 1.0000000
> > > > ATOM -4: X=0.66666666 Y=0.33333334 Z=0.93855400
> > > > MULT= 2 ISPLIT= 4
> > > > -4: X=0.66666668 Y=0.33333334 Z=0.06144600
> > > > N 2 NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 7.000
> > > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> > > > 0.0000000 1.0000000 0.0000000
> > > > 0.0000000 0.0000000 1.0000000
> > >
> > > --
> > >
> >
> --------------------------------------------------------------------------
> > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > > Phone: +43-1-58801-165300
> > > Email: peter.blaha at tuwien.ac.at
> <mailto:peter.blaha at tuwien.ac.at> <mailto:peter.blaha at tuwien.ac.at>
> > <mailto:peter.blaha at tuwien.ac.at>
> > > WIEN2k: http://www.wien2k.at <http://www.wien2k.at>
> <http://www.wien2k.at <http://www.wien2k.at>>
> > <http://www.wien2k.at <http://www.wien2k.at>
> <http://www.wien2k.at <http://www.wien2k.at>>>
> > > WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at>
> <http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at>>
> > <http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at>
> <http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at>>>
> > >
> > >
> -------------------------------------------------------------------------
> > > _______________________________________________
> > > Wien mailing list
> > > Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>
> > <mailto:Wien at zeus.theochem.tuwien.ac.at>
> > <mailto:Wien at zeus.theochem.tuwien.ac.at>
> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>>
> > > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <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 <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> >
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>>
> > >
> >
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> >
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>>>
> > >
> > > _______________________________________________
> > > Wien mailing list
> > > Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>
> <mailto:Wien at zeus.theochem.tuwien.ac.at>
> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <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 <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> >
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html <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: +43-1-58801-165300
> > Email: peter.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>
> <mailto:peter.blaha at tuwien.ac.at>
> > WIEN2k: http://www.wien2k.at <http://www.wien2k.at>
> <http://www.wien2k.at <http://www.wien2k.at>>
> > WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at>
> <http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at>>
> >
> -------------------------------------------------------------------------
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>
> <mailto:Wien at zeus.theochem.tuwien.ac.at>
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <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 <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> >
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>>
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <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 <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: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>
> WIEN2k: http://www.wien2k.at <http://www.wien2k.at>
> WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at>
> -------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <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 <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>
>
> _______________________________________________
> 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: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
More information about the Wien
mailing list