[Wien] semicore band ranges too large error: for MoSi2N4
hajar.nejatipoor at yahoo.com
hajar.nejatipoor at yahoo.com
Mon Nov 13 15:39:48 CET 2023
Dear Dr. BlahaI 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> 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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Phone: +43-1-58801-165300
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