<div dir="auto">Looking at your original case.in1, something went very unstable and that led to the crash. I think some more information might help:<div dir="auto">1. What functional are you using?</div><div dir="auto">2. What k-mesh?</div><div dir="auto">3. Spin polarized or not?</div><div dir="auto">4. Are you minimizing positions with -min?</div><div dir="auto">5. Did you change anything in case.in0 & case.in2 or are you using the defaults?</div><div dir="auto">6. Did you do "grep :NEC *scf" to check that you have the number of electrons about right?<br><br><div data-smartmail="gmail_signature" dir="auto">--<br>Emeritus Professor Laurence Marks (Laurie)<br>Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br><a href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Nov 14, 2023, 03:18 hajar.nejatipoor--- via Wien <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Yes, I use WIEN2k_23.2<div>Let me know how are rmt of atoms in structure file which you used.<br><br><div id="m_-559311736355666635ymail_android_signature"><a id="m_-559311736355666635ymail_android_signature_link" href="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_" target="_blank" rel="noreferrer">Sent from Yahoo Mail on Android</a></div> <br> <blockquote style="margin:0 0 20px 0"> <div style="font-family:Roboto,sans-serif;color:#6d00f6"> <div>On Tue, Nov 14, 2023 at 11:31, Peter Blaha</div><div><<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank" rel="noreferrer">peter.blaha@tuwien.ac.at</a>> wrote:</div> </div> <div style="padding:10px 0 0 20px;margin:10px 0 0 0;border-left:1px solid #6d00f6"> As I wrote before: I cannot reproduce this. For me it converges fine <br clear="none">even with RKmax=7. No errors. Thus, I don't know how to help you.<br clear="none"><br clear="none">Are you using WIEN2k_23.2 ??<br clear="none"><br clear="none"><br clear="none">Am 13.11.2023 um 15:39 schrieb hajar.nejatipoor--- via Wien:<br clear="none">> Dear Dr. Blaha<br clear="none">> I act as you said, but the problem "LAPW2' - semicore band-ranges too <br clear="none">> large, ghostbands" exists again!!<br clear="none">> LO for N-2s orbitals in case.in1c were removed, but it worked just for <br clear="none">> rkm=6 (with or without LO for N).<br clear="none">> I tried your way with changing rmt of atoms but the problem remained.<br clear="none">> <br clear="none">> I tried a normal scf with RKm=7, from the beginning, at a different <br clear="none">> directory, but nothing was changed. Just, crashing LAPW2 is postponed in <br clear="none">> some more cycles.<br clear="none">> On Sunday, November 12, 2023 at 08:42:25 PM GMT+3:30, Peter Blaha <br clear="none">> <<a shape="rect" href="mailto:peter.blaha@tuwien.ac.at" target="_blank" rel="noreferrer">peter.blaha@tuwien.ac.at</a>> wrote:<br clear="none">> <br clear="none">> <br clear="none">> I tried your struct file, converged with RKM=6, saved, increased RKMax<br clear="none">> to 7 and continued with run_lapw.<br clear="none">> No problem. As expected with your RMTs rather small change from 6 to 7<br clear="none">> and quick convergence.<br clear="none">> <br clear="none">> You must have changed something else, like mixing a density with<br clear="none">> different RMTs, .... ????<br clear="none">> <br clear="none">> <br clear="none">> Am 12.11.2023 um 07:30 schrieb hajar.nejatipoor--- via Wien:<br clear="none">> > Dear Dr. Blaha<br clear="none">> > The way you proposed, just worked for RKm=6, and the error below<br clear="none">> > appeared for the case of RKm=7:<br clear="none">> > 'SELECT' - no energy limits found for atom 1 L= 0<br clear="none">> > 'SELECT' - E-bottom -520.00000 E-top -520.00000<br clear="none">> ><br clear="none">> > It is worth to mention that since for Si-muffin tin radius 1.68, there<br clear="none">> > is a huge charge leak out, I set the muffin tin raddii as:<br clear="none">> ><br clear="none">> > 1 42.0 2.12 2.2<br clear="none">> > 2 14.0 1.68 2.1<br clear="none">> > 3 7.0 1.61 1.2<br clear="none">> > 4 7.0 1.60 1.2<br clear="none">> ><br clear="none">> > On Saturday, November 11, 2023 at 10:43:42 PM GMT+3:30, Peter Blaha<br clear="none">> > <<a shape="rect" href="mailto:peter.blaha@tuwien.ac.at" target="_blank" rel="noreferrer">peter.blaha@tuwien.ac.at</a> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank" rel="noreferrer">peter.blaha@tuwien.ac.at</a>>> wrote:<br clear="none">> ><br clear="none">> ><br clear="none">> > First of all, setrmt gives:<br clear="none">> > 1 42.0 2.12 2.12<br clear="none">> > 2 14.0 1.68 1.68<br clear="none">> > 3 7.0 1.61 1.60<br clear="none">> > 4 7.0 1.60 1.60<br clear="none">> ><br clear="none">> > So the N radii are much larger and Si and Mo smaller.<br clear="none">> ><br clear="none">> > It might be that the ghostband comes from N-2s, as the small RMT may not<br clear="none">> > allow for 2 radial functions. You could try to remove the LO for N-s<br clear="none">> > (only keep:<br clear="none">> > 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global<br clear="none">> > APW/LAPW)<br clear="none">> > 0 -1.07 0.0010 CONT 1<br clear="none">> > 1 0.30 0.0000 CONT 1<br clear="none">> > for the N atoms (maybe use instead a HDLO).<br clear="none">> ><br clear="none">> ><br clear="none">> > Am 11.11.2023 um 19:26 schrieb hajar.nejatipoor--- via Wien:<br clear="none">> > > MoSi2N4<br clear="none">> > > H LATTICE,NONEQUIV.ATOMS: 4 187_P-6m2<br clear="none">> > > MODE OF CALC=RELA unit=bohr<br clear="none">> > > 5.502431 5.502431 38.534460 90.000000 90.000000120.000000<br clear="none">> > > ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br clear="none">> > > MULT= 1 ISPLIT= 4<br clear="none">> > > Mo1 NPT= 781 R0=0.00001000 RMT= 2.2000 Z: 42.000<br clear="none">> > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br clear="none">> > > 0.0000000 1.0000000 0.0000000<br clear="none">> > > 0.0000000 0.0000000 1.0000000<br clear="none">> > > ATOM -2: X=0.66666666 Y=0.33333334 Z=0.14710600<br clear="none">> > > MULT= 2 ISPLIT= 4<br clear="none">> > > -2: X=0.66666668 Y=0.33333334 Z=0.85289400<br clear="none">> > > Si1 NPT= 781 R0=0.00010000 RMT= 2.1000 Z: 14.000<br clear="none">> > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br clear="none">> > > 0.0000000 1.0000000 0.0000000<br clear="none">> > > 0.0000000 0.0000000 1.0000000<br clear="none">> > > ATOM -3: X=0.33333333 Y=0.66666667 Z=0.82807700<br clear="none">> > > MULT= 2 ISPLIT= 4<br clear="none">> > > -3: X=0.33333334 Y=0.66666667 Z=0.17192300<br clear="none">> > > N 1 NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 7.000<br clear="none">> > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br clear="none">> > > 0.0000000 1.0000000 0.0000000<br clear="none">> > > 0.0000000 0.0000000 1.0000000<br clear="none">> > > ATOM -4: X=0.66666666 Y=0.33333334 Z=0.93855400<br clear="none">> > > MULT= 2 ISPLIT= 4<br clear="none">> > > -4: X=0.66666668 Y=0.33333334 Z=0.06144600<br clear="none">> > > N 2 NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 7.000<br clear="none">> > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br clear="none">> > > 0.0000000 1.0000000 0.0000000<br clear="none">> > > 0.0000000 0.0000000 1.0000000<br clear="none">> ><br clear="none">> > --<br clear="none">> > <br clear="none">> --------------------------------------------------------------------------<br clear="none">> > Peter BLAHA, Inst.f. 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