[Wien] semicore band ranges too large error: for MoSi2N4

Peter Blaha peter.blaha at tuwien.ac.at
Tue Nov 14 09:00:59 CET 2023


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
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> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
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