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

[Peter Blaha]

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

-- 
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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
WWW:   http://www.imc.tuwien.ac.at
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