Dear Dr. BlahaThe 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.bl...@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.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at ------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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