[Wien] semicore band ranges too large error: for MoSi2N4
Laurence Marks
laurence.marks at gmail.com
Tue Nov 14 11:07:48 CET 2023
Looking at your original case.in1, something went very unstable and that
led to the crash. I think some more information might help:
1. What functional are you using?
2. What k-mesh?
3. Spin polarized or not?
4. Are you minimizing positions with -min?
5. Did you change anything in case.in0 & case.in2 or are you using the
defaults?
6. Did you do "grep :NEC *scf" to check that you have the number of
electrons about right?
--
Emeritus Professor Laurence Marks (Laurie)
Northwestern University
www.numis.northwestern.edu
https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
On Tue, Nov 14, 2023, 03:18 hajar.nejatipoor--- via Wien <
wien at zeus.theochem.tuwien.ac.at> wrote:
> Yes, I use WIEN2k_23.2
> Let me know how are rmt of atoms in structure file which you used.
>
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>
> 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> 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>> 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>
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> > --
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> --------------------------------------------------------------------------
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-1-58801-165300
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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
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