<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">You certainly should not make the change to case.in1 that you did! You removed the linearization energy for the semicore Ti 2s state, so it is not surprising that you get a ghostband error.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Since you only sent a partial struct file, it is hard to know exactly what you are doing/what went wrong. I suspect that you have an inappropriate model. I very strongly suggest that you use software to visualize your structure to see if it makes sense. I use ATOMS (commercial but cheap); XCrygen works with Wien2k and Jmol can read (or at least could) read struct files -- there are others.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Feb 13, 2020 at 7:23 AM <a href="mailto:hajar.nejatipoor@yahoo.com">hajar.nejatipoor@yahoo.com</a> <<a href="mailto:hajar.nejatipoor@yahoo.com">hajar.nejatipoor@yahoo.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:16px"><div></div>
<div><span style="color:rgb(38,40,42);font-size:13px">Dear P. Blaha and WIEN2K users</span><br></div><div id="gmail-m_-1300431517471205666ydpfe977cc2yahoo_quoted_1863806115"><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;color:rgb(38,40,42)"><div><div id="gmail-m_-1300431517471205666ydpfe977cc2yiv2297541901"><div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:16px"><div id="gmail-m_-1300431517471205666ydpfe977cc2yiv2297541901ydp64ed11e0yahoo_quoted_2110082353"><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;color:rgb(38,40,42)"><div><div dir="ltr"><br></div><div dir="ltr">I wanted to optimize volume of ti2c nanotube but i received<br></div><div dir="ltr">some errors in lapw1 and lapw2. I used recommends in mailing list<br></div><div dir="ltr">for example i used different RMTs for Ti and C, or changed energy<br></div><div dir="ltr">parameter of one atom or deleted those line in case.in1 or set energy<br></div><div dir="ltr">parameter to ( -1.33) for the atom ( an atom which reported in lapw1<br></div><div dir="ltr">error) but my problem didn't solve.<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">** Error in Parallel LAPW1<br></div><div dir="ltr">** LAPW1 STOPPED at Sat Jan 25 12:28:03 +0330 2020<br></div><div dir="ltr">** check ERROR FILES!<br></div><div dir="ltr"> 'SELECT' - no energy limits found for atom 7 L= 0<br></div><div dir="ltr"> 'SELECT' - E-bottom -2.20384 E-top -200.00000<br></div><div dir="ltr"> 'SELECT' - no energy limits found for atom 7 L= 0<br></div><div dir="ltr"> 'SELECT' - E-bottom -2.20384 E-top -200.00000<br></div><div dir="ltr"> 'SELECT' - no energy limits found for atom 7 L= 0<br></div><div dir="ltr"> 'SELECT' - E-bottom -2.20384 E-top -200.00000<br></div><div dir="ltr"> 'SELECT' - no energy limits found for atom 7 L= 0<br></div><div dir="ltr"> 'SELECT' - E-bottom -2.20384 E-top -200.00000<br></div><div dir="ltr"> 'SELECT' - no energy limits found for atom 7 L= 0<br></div><div dir="ltr"> 'SELECT' - E-bottom -2.20384 E-top -200.00000<br></div><div dir="ltr"> 'SELECT' - no energy limits found for atom 7 L= 0<br></div><div dir="ltr"> 'SELECT' - E-bottom -2.20384 E-top -200.00000<br></div><div dir="ltr"> 'SELECT' - no energy limits found for atom 7 L= 0<br></div><div dir="ltr"> 'SELECT' - E-bottom -2.20384 E-top -200.00000<br></div><div dir="ltr"><br></div><div dir="ltr">(Or this error for atom 1 L=0)<br></div><div dir="ltr"><br></div><div dir="ltr">please see case.struct<br></div><div dir="ltr"><br></div><div dir="ltr">ASE generated<br></div><div dir="ltr">P LATTICE,NONEQUIV.ATOMS: 18 83 P4/m<br></div><div dir="ltr"> RELA<br></div><div dir="ltr"> 80.329033 80.329033 5.499035 90.000000 90.000000 90.000000<br></div><div dir="ltr">ATOM -1: X=0.77581879 Y=0.50000000 Z=0.50000000<br></div><div dir="ltr"> MULT= 4 ISPLIT= 8<br></div><div dir="ltr"> -1: X=0.22418121 Y=0.50000000 Z=0.50000000<br></div><div dir="ltr"> -1: X=0.50000000 Y=0.77581879 Z=0.50000000<br></div><div dir="ltr"> -1: X=0.50000000 Y=0.22418121 Z=0.50000000<br></div><div dir="ltr">Ti1 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 22.0<br></div><div dir="ltr">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br></div><div dir="ltr"> 0.0000000 1.0000000 0.0000000<br></div><div dir="ltr"> 0.0000000 0.0000000 1.0000000<br></div><div dir="ltr">ATOM -2: X=0.63790940 Y=0.73886608 Z=0.50000000<br></div><div dir="ltr"> MULT= 4 ISPLIT= 8<br></div><div dir="ltr"> -2: X=0.36209060 Y=0.26113392 Z=0.50000000<br></div><div dir="ltr"> -2: X=0.26113392 Y=0.63790940 Z=0.50000000<br></div><div dir="ltr"> -2: X=0.73886608 Y=0.36209060 Z=0.50000000<br></div><div dir="ltr">Ti2 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 22.0<br></div><div dir="ltr">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br></div><div dir="ltr"> 0.0000000 1.0000000 0.0000000<br></div><div dir="ltr"> 0.0000000 0.0000000 1.0000000<br></div><div dir="ltr">ATOM -3: X=0.36209060 Y=0.73886608 Z=0.50000000<br></div><div dir="ltr"> MULT= 4 ISPLIT= 8<br></div><div dir="ltr"> -3: X=0.63790940 Y=0.26113392 Z=0.50000000<br></div><div dir="ltr"> -3: X=0.26113392 Y=0.36209060 Z=0.50000000<br></div><div dir="ltr"> -3: X=0.73886608 Y=0.63790940 Z=0.50000000<br></div><div dir="ltr">Ti3 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 22.0<br></div><div dir="ltr">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br></div><div dir="ltr"> 0.0000000 1.0000000 0.0000000<br></div><div dir="ltr"> 0.0000000 0.0000000 1.0000000<br></div><div dir="ltr">ATOM -4: X=0.76642049 Y=0.57138716 Z=0.00000000<br></div><div dir="ltr"> MULT= 4 ISPLIT= 8<br></div><div dir="ltr"> -4: X=0.23357951 Y=0.42861284 Z=0.00000000<br></div><div dir="ltr"> -4: X=0.42861284 Y=0.76642049 Z=0.00000000<br></div><div dir="ltr"> -4: X=0.57138716 Y=0.23357951 Z=0.00000000<br></div><div dir="ltr">Ti4 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 22.0<br></div><div dir="ltr">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br></div><div dir="ltr"> 0.0000000 1.0000000 0.0000000<br></div><div dir="ltr"> 0.0000000 0.0000000 1.0000000<br></div><div dir="ltr">.<br></div><div dir="ltr">.<br></div><div dir="ltr">ATOM -17: X=0.52177782 Y=0.74892164 Z=0.00000000<br></div><div dir="ltr"> MULT= 4 ISPLIT= 8<br></div><div dir="ltr"> -17: X=0.47822218 Y=0.25107836 Z=0.00000000<br></div><div dir="ltr"> -17: X=0.25107836 Y=0.52177782 Z=0.00000000<br></div><div dir="ltr"> -17: X=0.74892164 Y=0.47822218 Z=0.00000000<br></div><div dir="ltr">C 5 NPT= 781 R0=0.00010000 RMT= 1.6100 Z: 6.0<br></div><div dir="ltr">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br></div><div dir="ltr"> 0.0000000 1.0000000 0.0000000<br></div><div dir="ltr"> 0.0000000 0.0000000 1.0000000<br></div><div dir="ltr">ATOM -18: X=0.29531644 Y=0.64332097 Z=0.00000000<br></div><div dir="ltr"> MULT= 4 ISPLIT= 8<br></div><div dir="ltr"> -18: X=0.70468356 Y=0.35667903 Z=0.00000000<br></div><div dir="ltr"> -18: X=0.35667903 Y=0.29531644 Z=0.00000000<br></div><div dir="ltr"> -18: X=0.64332097 Y=0.70468356 Z=0.00000000<br></div><div dir="ltr">C 6 NPT= 781 R0=0.00010000 RMT= 1.6100 Z: 6.0<br></div><div dir="ltr">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br></div><div dir="ltr"> 0.0000000 1.0000000 0.0000000<br></div><div dir="ltr"> 0.0000000 0.0000000 1.0000000<br></div><div dir="ltr"> 8 NUMBER OF SYMMETRY OPERATIONS<br></div><div dir="ltr"> 1 0 0 0.00000000<br></div><div dir="ltr"> 0 1 0 0.00000000<br></div><div dir="ltr"> 0 0 1 0.00000000<br></div><div dir="ltr"> 1<br></div><div dir="ltr">-1 0 0 0.00000000<br></div><div dir="ltr"> 0-1 0 0.00000000<br></div><div dir="ltr"> 0 0 1 0.00000000<br></div><div dir="ltr"> 2<br></div><div dir="ltr"> 0-1 0 0.00000000<br></div><div dir="ltr"> 1 0 0 0.00000000<br></div><div dir="ltr"> 0 0 1 0.00000000<br></div><div dir="ltr"> 3<br></div><div dir="ltr"> 0 1 0 0.00000000<br></div><div dir="ltr">-1 0 0 0.00000000<br></div><div dir="ltr"> 0 0 1 0.00000000<br></div><div dir="ltr"> 4<br></div><div dir="ltr">-1 0 0 0.00000000<br></div><div dir="ltr"> 0-1 0 0.00000000<br></div><div dir="ltr"> 0 0-1 0.00000000<br></div><div dir="ltr"> 5<br></div><div dir="ltr"> 1 0 0 0.00000000<br></div><div dir="ltr"> 0 1 0 0.00000000<br></div><div dir="ltr"> 0 0-1 0.00000000<br></div><div dir="ltr">.<br></div><div dir="ltr">.<br></div><div dir="ltr">0-1 0 0.00000000<br></div><div dir="ltr"> 1 0 0 0.00000000<br></div><div dir="ltr"> 0 0 1 0.00000000<br></div><div dir="ltr"> 3<br></div><div dir="ltr"> 0 1 0 0.00000000<br></div><div dir="ltr">-1 0 0 0.00000000<br></div><div dir="ltr"> 0 0 1 0.00000000<br></div><div dir="ltr"> 4<br></div><div dir="ltr">-1 0 0 0.00000000<br></div><div dir="ltr"> 0-1 0 0.00000000<br></div><div dir="ltr"> 0 0-1 0.00000000<br></div><div dir="ltr"> 5<br></div><div dir="ltr"> 1 0 0 0.00000000<br></div><div dir="ltr"> 0 1 0 0.00000000<br></div><div dir="ltr"> 0 0-1 0.00000000<br></div><div dir="ltr"> 6<br></div><div dir="ltr"> 0 1 0 0.00000000<br></div><div dir="ltr">-1 0 0 0.00000000<br></div><div dir="ltr"> 0 0-1 0.00000000<br></div><div dir="ltr"> 7<br></div><div dir="ltr"> 0-1 0 0.00000000<br></div><div dir="ltr"> 1 0 0 0.00000000<br></div><div dir="ltr"> 0 0-1 0.00000000<br></div><div dir="ltr"> 8<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">(case.in1 with my changes in l=0 of 7th atom and lmax=12 and RKM =5)<br></div><div dir="ltr"><br></div><div dir="ltr"> GNU nano 2.9.8<br></div><div dir="ltr"><br></div><div dir="ltr">(case.in1 with my changes in L=0 of 7th atom and lmax=12 and RKM =5)<br></div><div dir="ltr"><br></div><div dir="ltr">WFFIL EF=-.18089969246666660615 (WFFIL, WFPRI, ENFIL, SUPWF)<br></div><div dir="ltr"> 5.00 12 4 ELPA pxq hm (R-MT*K-MAX,MAX L IN<br></div><div dir="ltr">WF,V-NMT,lib,gridshape,hm/lm)<br></div><div dir="ltr"> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br></div><div dir="ltr"> 0 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 0 -4.30 0.0001 STOP 1<br></div><div dir="ltr"> 1 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 1 -2.54 0.0010 CONT 1<br></div><div dir="ltr"> 2 0.30 0.0010 CONT 1<br></div><div dir="ltr"> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br></div><div dir="ltr"> 0 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 0 -4.30 0.0001 STOP 1<br></div><div dir="ltr"> 1 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 1 -2.54 0.0010 CONT 1<br></div><div dir="ltr"> 2 0.30 0.0010 CONT 1<br></div><div dir="ltr"> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br></div><div dir="ltr"> 0 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 0 -4.30 0.0001 STOP 1<br></div><div dir="ltr"> 1 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 1 -2.54 0.0010 CONT 1<br></div><div dir="ltr"> 2 0.30 0.0010 CONT 1<br></div><div dir="ltr"> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br></div><div dir="ltr"> 0 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 0 -4.30 0.0001 STOP 1<br></div><div dir="ltr"> 1 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 1 -2.54 0.0010 CONT 1<br></div><div dir="ltr"> 2 0.30 0.0010 CONT 1<br></div><div dir="ltr"> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br></div><div dir="ltr"> 0 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 0 -4.30 0.0001 STOP 1<br></div><div dir="ltr"> 1 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 1 -2.54 0.0010 CONT 1<br></div><div dir="ltr"> 2 0.30 0.0010 CONT 1<br></div><div dir="ltr"> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br></div><div dir="ltr"> 0 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 0 -4.30 0.0001 STOP 1<br></div><div dir="ltr"> 1 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 1 -2.54 0.0010 CONT 1<br></div><div dir="ltr"> 2 0.30 0.0010 CONT 1<br></div><div dir="ltr"> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br></div><div dir="ltr"> 0 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 1 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 1 -2.54 0.0010 CONT 1<br></div><div dir="ltr"> 2 0.30 0.0010 CONT 1<br></div><div dir="ltr"> .<br></div><div dir="ltr"><br></div><div dir="ltr">.<br></div><div dir="ltr"><br></div><div dir="ltr">.<br></div><div dir="ltr"><br></div><div dir="ltr"> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br></div><div dir="ltr"> 0 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 0 -4.30 0.0001 STOP 1<br></div><div dir="ltr"> 1 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 0 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 0 -0.71 0.0010 CONT 1<br></div><div dir="ltr"> 1 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br></div><div dir="ltr"> 0 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 0 -0.71 0.0010 CONT 1<br></div><div dir="ltr"> 1 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br></div><div dir="ltr"> 0 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 0 -0.71 0.0010 CONT 1<br></div><div dir="ltr"> 1 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br></div><div dir="ltr"> 0 0.30 0.0000 CONT 1<br></div><div dir="ltr"> 0 -0.71 0.0010 CONT 1<br></div><div dir="ltr"> 1 0.30 0.0000 CONT 1<br></div><div dir="ltr">K-VECTORS FROM UNIT:4 -9.0 1.5 674 emin / de (emax=Ef+de) / nband<br></div><div dir="ltr"><br></div><div dir="ltr">after these changes lapw1 was be run and i received error in lapw2 and i<br></div><div dir="ltr">started changes again and again.<br></div><div dir="ltr"><br></div><div dir="ltr">'LAPW2' - semicore band-ranges too large, ghostbands ?<br></div><div dir="ltr">** testerror: Error in Parallel LAPW2<br></div><div dir="ltr"><br></div><div dir="ltr">please help me to solve this problem.<br></div><div dir="ltr"><br></div><div dir="ltr">thank you so much<br></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>