[Wien] semicore band ranges too large error: for MoSi2N4
hajar.nejatipoor at yahoo.com
hajar.nejatipoor at yahoo.com
Tue Nov 14 10:17:26 CET 2023
Yes, I use WIEN2k_23.2Let 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>
> <mailto:peter.blaha at tuwien.ac.at>
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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 <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
Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
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