Looking at your original case.in1, something went very unstable and that led to the crash. I think some more information might help: 1. What functional are you using? 2. What k-mesh? 3. Spin polarized or not? 4. Are you minimizing positions with -min? 5. Did you change anything in case.in0 & case.in2 or are you using the defaults? 6. Did you do "grep :NEC *scf" to check that you have the number of electrons about right?
-- Emeritus Professor Laurence Marks (Laurie) Northwestern University www.numis.northwestern.edu https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Tue, Nov 14, 2023, 03:18 hajar.nejatipoor--- via Wien < wien@zeus.theochem.tuwien.ac.at> wrote: > Yes, I use WIEN2k_23.2 > Let me know how are rmt of atoms in structure file which you used. > > Sent from Yahoo Mail on Android > <https://mail.onelink.me/107872968?pid=nativeplacement&c=Global_Acquisition_YMktg_315_Internal_EmailSignature&af_sub1=Acquisition&af_sub2=Global_YMktg&af_sub3=&af_sub4=100000604&af_sub5=EmailSignature__Static_> > > On Tue, Nov 14, 2023 at 11:31, Peter Blaha > <peter.bl...@tuwien.ac.at> wrote: > As I wrote before: I cannot reproduce this. For me it converges fine > even with RKmax=7. No errors. Thus, I don't know how to help you. > > Are you using WIEN2k_23.2 ?? > > > Am 13.11.2023 um 15:39 schrieb hajar.nejatipoor--- via Wien: > > Dear Dr. Blaha > > I 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 <mailto: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> > > <mailto:peter.bl...@tuwien.ac.at> > > > WIEN2k: http://www.wien2k.at <http://www.wien2k.at> > > <http://www.wien2k.at <http://www.wien2k.at>> > > > WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> > > <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> > > <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> > > > <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> > > > > > <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 <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> > > > > > > > -- > > > -------------------------------------------------------------------------- > > 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 > > _______________________________________________ > 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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