Dear Dr. BlahaI 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.bl...@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.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 <mailto:peter.bl...@tuwien.ac.at> > WIEN2k: http://www.wien2k.at <http://www.wien2k.at> > WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> > > ------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > <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 > <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > > _______________________________________________ > 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 -- -------------------------------------------------------------------------- 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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