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<div><span style="color: rgb(38, 40, 42); font-size: 13px;">Dear P. Blaha and WIEN2K users</span><br></div><div id="ydpfe977cc2yahoo_quoted_1863806115" class="ydpfe977cc2yahoo_quoted"><div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;"><div><div id="ydpfe977cc2yiv2297541901"><div><div class="ydpfe977cc2yiv2297541901ydp64ed11e0yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div id="ydpfe977cc2yiv2297541901ydp64ed11e0yahoo_quoted_2110082353" class="ydpfe977cc2yiv2297541901ydp64ed11e0yahoo_quoted"><div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;"><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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