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

[Peter Blaha]

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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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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