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.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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