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="ymail_android_signature"><a id="ymail_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_">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><peter.blaha@tuwien.ac.at> 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" ymailto="mailto:peter.blaha@tuwien.ac.at" href="mailto:peter.blaha@tuwien.ac.at">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" ymailto="mailto:peter.blaha@tuwien.ac.at" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a> <mailto:peter.blaha@tuwien.ac.at>> 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. Materials Chemistry, TU Vienna, A-1060 Vienna<br clear="none">>  > Phone: +43-1-58801-165300<br clear="none">>  > Email: <a shape="rect" ymailto="mailto:peter.blaha@tuwien.ac.at" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a> <mailto:peter.blaha@tuwien.ac.at> <br clear="none">> <mailto:peter.blaha@tuwien.ac.at><br clear="none">>  > WIEN2k: <a shape="rect" href="http://www.wien2k.at" target="_blank">http://www.wien2k.at</a> <<a shape="rect" href="http://www.wien2k.at" target="_blank">http://www.wien2k.at</a>> <br clear="none">> <<a shape="rect" href="http://www.wien2k.at" target="_blank">http://www.wien2k.at</a> <<a shape="rect" href="http://www.wien2k.at" target="_blank">http://www.wien2k.at</a>>><br clear="none">>  > WWW: <a shape="rect" href="http://www.imc.tuwien.ac.at" target="_blank">http://www.imc.tuwien.ac.at</a> <<a shape="rect" href="http://www.imc.tuwien.ac.at" target="_blank">http://www.imc.tuwien.ac.at</a>> <br clear="none">> <<a shape="rect" href="http://www.imc.tuwien.ac.at" target="_blank">http://www.imc.tuwien.ac.at</a> <<a shape="rect" href="http://www.imc.tuwien.ac.at" target="_blank">http://www.imc.tuwien.ac.at</a>>><br clear="none">>  ><br clear="none">>  > -------------------------------------------------------------------------<br clear="none">>  > _______________________________________________<br clear="none">>  > Wien mailing list<br clear="none">>  > <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a> <br clear="none">> <mailto:Wien@zeus.theochem.tuwien.ac.at> <br clear="none">> <mailto:Wien@zeus.theochem.tuwien.ac.at><br clear="none">>  > <a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a> <br clear="none">> <<a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br clear="none">>  > <<a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a> <br clear="none">> <<a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>>><br clear="none">>  > SEARCH the MAILING-LIST at:<br clear="none">>  > <br clear="none">> <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a> <br clear="none">> <<a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br clear="none">>  > <br clear="none">> <<a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_bl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