This is almost certainly something that has been fixed in the current release.
On Tue, Sep 6, 2011 at 6:46 PM, Jinjan Ren <ren at uni-muenster.de> wrote: > Dear respected wien2k user and Peter Blaha: > ? ? ?When I used the setrmt and E(core)=-8.0, and set the number of k-point > ? ? ?to 5, the scf converged without problem . But the E(p) in the .scf2 of > ? ? ?the first Al have big difference(2) with that of the other Al. ?When the > ? ? ?number of k-point is set to 25 ?while all the other parameters are the > ? ? ?same, SCF stop at the first iteration because of ?ghostbands. So could > ? ? ?you tell me what's the problems. Thanks in advance!! > Best, > Jinjun Ren > > > ?'l2main' - QTL-B.GT.15., Ghostbands, check scf files > > ? Energy to separate low and high energystates: -999.00000 > > > :NOE ?: NUMBER OF ELECTRONS ? ? ? ? ?= 224.000 > > :FER ?: F E R M I - ENERGY(TETRAH.M.)= ? 0.37682 > > > WFFIL ? ? ? ?(WFPRI, SUPWF) > ?5.50 ? ? ? 10 ? ?4 (R-MT*K-MAX; MAX L IN WF, V-NMT > ?0.30 ? ?2 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) > ?0 ? ?0.30 ? ? ?0.000 CONT 1 > ?1 ? ?0.30 ? ? ?0.000 CONT 1 > ?0.30 ? ?4 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) > ?0 ? ?0.30 ? ? ?0.000 CONT 1 > ?0 ? -7.24 ? ? ?0.001 STOP 1 > ?1 ? ?0.30 ? ? ?0.000 CONT 1 > ?1 ? -5.30 ? ? ?0.001 STOP 1 > ?0.30 ? ?4 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) > ?0 ? ?0.30 ? ? ?0.000 CONT 1 > ?0 ? -7.24 ? ? ?0.001 STOP 1 > ?1 ? ?0.30 ? ? ?0.000 CONT 1 > ?1 ? -5.30 ? ? ?0.001 STOP 1 > ?0.30 ? ?4 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) > ?0 ? ?0.30 ? ? ?0.000 CONT 1 > ?0 ? -7.24 ? ? ?0.001 STOP 1 > ?1 ? ?0.30 ? ? ?0.000 CONT 1 > ?1 ? -5.30 ? ? ?0.001 STOP 1 > ?0.30 ? ?4 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) > ?0 ? ?0.30 ? ? ?0.000 CONT 1 > ?0 ? -7.24 ? ? ?0.001 STOP 1 > ?1 ? ?0.30 ? ? ?0.000 CONT 1 > ?1 ? -5.30 ? ? ?0.001 STOP 1 > ?0.30 ? ?3 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) > ?0 ? -1.0 ? ? ? 0.002 CONT 1 > ?0 ? ?0.30 ? ? ?0.000 CONT 1 > ?1 ? ?0.30 ? ? ?0.000 CONT 1 > ?0.30 ? ?3 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) > ?0 ? -1.0 ? ? ? 0.002 CONT 1 > ?0 ? ?0.30 ? ? ?0.000 CONT 1 > ?1 ? ?0.30 ? ? ?0.000 CONT 1 > ?0.30 ? ?3 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) > ?0 ? -1.0 ? ? ? 0.002 CONT 1 > ?0 ? ?0.30 ? ? ?0.000 CONT 1 > ?1 ? ?0.30 ? ? ?0.000 CONT 1 > ?0.30 ? ?3 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) > ?0 ? -1.0 ? ? ? 0.002 CONT 1 > ?0 ? ?0.30 ? ? ?0.000 CONT 1 > ?1 ? ?0.30 ? ? ?0.000 CONT 1 > ?0.30 ? ?3 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) > ?0 ? -1.0 ? ? ? 0.002 CONT 1 > ?0 ? ?0.30 ? ? ?0.000 CONT 1 > ?1 ? ?0.30 ? ? ?0.000 CONT 1 > ?0.30 ? ?3 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) > ?0 ? -1.0 ? ? ? 0.002 CONT 1 > ?0 ? ?0.30 ? ? ?0.000 CONT 1 > ?1 ? ?0.30 ? ? ?0.000 CONT 1 > ?0.30 ? ?3 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) > ?0 ? -1.0 ? ? ? 0.002 CONT 1 > ?0 ? ?0.30 ? ? ?0.000 CONT 1 > ?1 ? ?0.30 ? ? ?0.000 CONT 1 > K-VECTORS FROM UNIT:4 ?-11.0 ? ? ? 2.0 ? 131 ? emin/emax/nband #red > > > > > > > > :POS001: AT.NR. ?-1 POSITION = 0.00000 0.51560 0.50000 ?MULTIPLICITY = ?2 > > ? ? ? LMMAX 28 > ? ? ? LM= ? 0 0 ?1 1 -1 1 ?2 0 ?2 2 -2 2 ?3 1 -3 1 ?3 3 -3 3 ?4 0 ?4 2 -4 2 > ? ? ? 4 4 -4 4 ?5 1 -5 1 > ? ? ? ? 5 3 -5 3 ?5 5 -5 5 ?6 0 ?6 2 -6 2 ?6 4 -6 4 ?6 6 -6 6 > > :CHA001: TOTAL CHARGE INSIDE SPHERE ? 1 = ? ? 0.811621 > :PCS001: PARTIAL CHARGES SPHERE = ?1 > S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ > :QTL001: 0.2502 0.5066 0.0452 0.0073 0.1494 0.1510 0.2062 0.0129 0.0047 0.0084 > 0.0096 0.0095 > ? ? ? ?Q-s-low E-s-low ? Q-p-low E-p-low ? Q-d-low E-d-low ? Q-f-low E-f-low > :EPL001: ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 > ? ? ? ?Q-s-hi ?E-s-hi ? ?Q-p-hi ?E-p-hi ? ?Q-d-hi ?E-d-hi ? ?Q-f-hi ?E-f-hi > :EPH001: ?0.2502 -0.7218 ? ?0.5066 -0.4932 ? ?0.0452 -0.5161 ? ?0.0073 -0.8072 > > ? ? ? ? ? ? ? ? ? ? ?QXX ? ? ? ? QXY ? ? ? ? QYY ? ? ? ? QZZ ? ? ? UP TO R > > :VZZ001: ? ? ? ? ? ? 0.86039 ? ?-2.92001 ? ? 0.79107 ? ?-1.65146 ? ? ? 1.250 > > > > > :POS002: AT.NR. ?-2 POSITION = 0.25190 0.38380 0.27900 ?MULTIPLICITY = ?4 > > ? ? ? LMMAX 49 > ? ? ? LM= ? 0 0 ?1 0 ?1 1 -1 1 ?2 0 ?2 1 -2 1 ?2 2 -2 2 ?3 0 ?3 1 -3 1 ?3 2 > ? ? ? -3 2 ?3 3 -3 3 ?4 0 > ? ? ? ? 4 1 -4 1 ?4 2 -4 2 ?4 3 -4 3 ?4 4 -4 4 ?5 0 ?5 1 -5 1 ?5 2 -5 2 ?5 3 > ? ? ? ? -5 3 ?5 4 -5 4 ?5 5 > > ? ? ? ?-5 5 ?6 0 ?6 1 -6 1 ?6 2 -6 2 ?6 3 -6 3 ?6 4 -6 4 ?6 5 -6 5 ?6 6 -6 6 > > :CHA002: TOTAL CHARGE INSIDE SPHERE ? 2 = ? ? 8.040285 > :PCS002: PARTIAL CHARGES SPHERE = ?2 > S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ > :QTL002: 2.1000 5.8617 0.0652 0.0104 1.8286 2.0169 2.0163 0.0109 0.0079 0.0188 > 0.0126 0.0151 > ? ? ? ?Q-s-low E-s-low ? Q-p-low E-p-low ? Q-d-low E-d-low ? Q-f-low E-f-low > :EPL002: ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 > ? ? ? ?Q-s-hi ?E-s-hi ? ?Q-p-hi ?E-p-hi ? ?Q-d-hi ?E-d-hi ? ?Q-f-hi ?E-f-hi > :EPH002: ?2.1000 -6.7150 ? ?5.8617 -4.1506 ? ?0.0652 -0.4793 ? ?0.0104 -1.0796 > > ? ? ? ? ? ? ? ? ? ? ?QXX ? ? ? ? QXY ? ? ? ? QYY ? ? ? ? QZZ ? ? ? UP TO R > > :VZZ002: ? ? ? ? ? ?53.42415 ? ? 1.08075 ? -26.83260 ? -26.59155 ? ? ? 1.590 > > > > > :POS003: AT.NR. ?-3 POSITION = 0.00000 0.24440 0.46480 ?MULTIPLICITY = ?2 > > ? ? ? LMMAX 28 > ? ? ? LM= ? 0 0 ?1 1 -1 1 ?2 0 ?2 2 -2 2 ?3 1 -3 1 ?3 3 -3 3 ?4 0 ?4 2 -4 2 > ? ? ? 4 4 -4 4 ?5 1 -5 1 > ? ? ? ? 5 3 -5 3 ?5 5 -5 5 ?6 0 ?6 2 -6 2 ?6 4 -6 4 ?6 6 -6 6 > > :CHA003: TOTAL CHARGE INSIDE SPHERE ? 3 = ? ? 8.047801 > :PCS003: PARTIAL CHARGES SPHERE = ?3 > S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ > :QTL003: 2.1502 5.8142 0.0695 0.0108 1.9644 1.8387 2.0111 0.0168 0.0089 0.0186 > 0.0191 0.0061 > ? ? ? ?Q-s-low E-s-low ? Q-p-low E-p-low ? Q-d-low E-d-low ? Q-f-low E-f-low > :EPL003: ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 > ? ? ? ?Q-s-hi ?E-s-hi ? ?Q-p-hi ?E-p-hi ? ?Q-d-hi ?E-d-hi ? ?Q-f-hi ?E-f-hi > :EPH003: ?2.1502 -6.5885 ? ?5.8142 -4.4478 ? ?0.0695 -0.5051 ? ?0.0108 -0.9857 > > ? ? ? ? ? ? ? ? ? ? ?QXX ? ? ? ? QXY ? ? ? ? QYY ? ? ? ? QZZ ? ? ? UP TO R > > :VZZ003: ? ? ? ? ? -29.81204 ? ?-0.59595 ? ?47.56265 ? -17.75061 ? ? ? 1.590 > > > > > :POS004: AT.NR. ?-4 POSITION = 0.00000 0.05620 0.46120 ?MULTIPLICITY = ?2 > > ? ? ? LMMAX 28 > ? ? ? LM= ? 0 0 ?1 1 -1 1 ?2 0 ?2 2 -2 2 ?3 1 -3 1 ?3 3 -3 3 ?4 0 ?4 2 -4 2 > ? ? ? 4 4 -4 4 ?5 1 -5 1 > ? ? ? ? 5 3 -5 3 ?5 5 -5 5 ?6 0 ?6 2 -6 2 ?6 4 -6 4 ?6 6 -6 6 > > :CHA004: TOTAL CHARGE INSIDE SPHERE ? 4 = ? ? 8.059621 > :PCS004: PARTIAL CHARGES SPHERE = ?4 > S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ > :QTL004: 2.1064 5.8686 0.0698 0.0115 1.9972 1.8426 2.0287 0.0194 0.0104 0.0199 > 0.0080 0.0121 > ? ? ? ?Q-s-low E-s-low ? Q-p-low E-p-low ? Q-d-low E-d-low ? Q-f-low E-f-low > :EPL004: ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 > ? ? ? ?Q-s-hi ?E-s-hi ? ?Q-p-hi ?E-p-hi ? ?Q-d-hi ?E-d-hi ? ?Q-f-hi ?E-f-hi > :EPH004: ?2.1064 -6.6903 ? ?5.8686 -4.2370 ? ?0.0698 -0.5954 ? ?0.0115 -1.2032 > > ? ? ? ? ? ? ? ? ? ? ?QXX ? ? ? ? QXY ? ? ? ? QYY ? ? ? ? QZZ ? ? ? UP TO R > > :VZZ004: ? ? ? ? ? -15.63043 ? ? 0.72766 ? ?74.97787 ? -59.34745 ? ? ? 1.590 > > > > > :POS005: AT.NR. ?-5 POSITION = 0.00000 0.79670 0.61320 ?MULTIPLICITY = ?2 > > ? ? ? LMMAX 28 > ? ? ? LM= ? 0 0 ?1 1 -1 1 ?2 0 ?2 2 -2 2 ?3 1 -3 1 ?3 3 -3 3 ?4 0 ?4 2 -4 2 > ? ? ? 4 4 -4 4 ?5 1 -5 1 > ? ? ? ? 5 3 -5 3 ?5 5 -5 5 ?6 0 ?6 2 -6 2 ?6 4 -6 4 ?6 6 -6 6 > > :CHA005: TOTAL CHARGE INSIDE SPHERE ? 5 = ? ? 8.295178 > :PCS005: PARTIAL CHARGES SPHERE = ?5 > S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ > :QTL005: 2.1159 6.0893 0.0744 0.0122 2.0212 2.0371 2.0310 0.0152 0.0133 0.0167 > 0.0069 0.0222 > ? ? ? ?Q-s-low E-s-low ? Q-p-low E-p-low ? Q-d-low E-d-low ? Q-f-low E-f-low > :EPL005: ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 > ? ? ? ?Q-s-hi ?E-s-hi ? ?Q-p-hi ?E-p-hi ? ?Q-d-hi ?E-d-hi ? ?Q-f-hi ?E-f-hi > :EPH005: ?2.1159 -6.6652 ? ?6.0893 -4.1316 ? ?0.0744 -0.4570 ? ?0.0122 -1.0590 > > ? ? ? ? ? ? ? ? ? ? ?QXX ? ? ? ? QXY ? ? ? ? QYY ? ? ? ? QZZ ? ? ? UP TO R > > :VZZ005: ? ? ? ? ? ? 1.79752 ? ? 0.51544 ? ?-1.44161 ? ?-0.35591 ? ? ? 1.590 > > > > > :POS006: AT.NR. ?-6 POSITION = 0.28900 0.04830 0.56350 ?MULTIPLICITY = ?4 > > ? ? ? LMMAX 49 > ? ? ? LM= ? 0 0 ?1 0 ?1 1 -1 1 ?2 0 ?2 1 -2 1 ?2 2 -2 2 ?3 0 ?3 1 -3 1 ?3 2 > ? ? ? -3 2 ?3 3 -3 3 ?4 0 > ? ? ? ? 4 1 -4 1 ?4 2 -4 2 ?4 3 -4 3 ?4 4 -4 4 ?5 0 ?5 1 -5 1 ?5 2 -5 2 ?5 3 > ? ? ? ? -5 3 ?5 4 -5 4 ?5 5 > > ? ? ? ?-5 5 ?6 0 ?6 1 -6 1 ?6 2 -6 2 ?6 3 -6 3 ?6 4 -6 4 ?6 5 -6 5 ?6 6 -6 6 > > :CHA006: TOTAL CHARGE INSIDE SPHERE ? 6 = ? ? 4.347839 > :PCS006: PARTIAL CHARGES SPHERE = ?6 > S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ > :QTL006: 1.2405 3.0992 0.0062 0.0014 0.9984 1.0644 1.0365 0.0010 0.0014 0.0015 > 0.0017 0.0007 > ? ? ? ?Q-s-low E-s-low ? Q-p-low E-p-low ? Q-d-low E-d-low ? Q-f-low E-f-low > :EPL006: ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 > ? ? ? ?Q-s-hi ?E-s-hi ? ?Q-p-hi ?E-p-hi ? ?Q-d-hi ?E-d-hi ? ?Q-f-hi ?E-f-hi > :EPH006: ?1.2405 -1.2361 ? ?3.0992 -0.1690 ? ?0.0062 -1.4982 ? ?0.0014 -2.1305 > > ? ? ? ? ? ? ? ? ? ? ?QXX ? ? ? ? QXY ? ? ? ? QYY ? ? ? ? QZZ ? ? ? UP TO R > > :VZZ006: ? ? ? ? ? ? 4.50378 ? ?-3.65265 ? ?-3.94544 ? ?-0.55834 ? ? ? 1.250 > > > > > :POS007: AT.NR. ?-7 POSITION = 0.25700 0.30960 0.47920 ?MULTIPLICITY = ?4 > > ? ? ? LMMAX 49 > ? ? ? LM= ? 0 0 ?1 0 ?1 1 -1 1 ?2 0 ?2 1 -2 1 ?2 2 -2 2 ?3 0 ?3 1 -3 1 ?3 2 > ? ? ? -3 2 ?3 3 -3 3 ?4 0 > ? ? ? ? 4 1 -4 1 ?4 2 -4 2 ?4 3 -4 3 ?4 4 -4 4 ?5 0 ?5 1 -5 1 ?5 2 -5 2 ?5 3 > ? ? ? ? -5 3 ?5 4 -5 4 ?5 5 > > ? ? ? ?-5 5 ?6 0 ?6 1 -6 1 ?6 2 -6 2 ?6 3 -6 3 ?6 4 -6 4 ?6 5 -6 5 ?6 6 -6 6 > > :CHA007: TOTAL CHARGE INSIDE SPHERE ? 7 = ? ? 4.426099 > :PCS007: PARTIAL CHARGES SPHERE = ?7 > S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ > :QTL007: 1.2549 3.1669 0.0030 0.0010 1.0503 1.0627 1.0539 0.0005 0.0006 0.0007 > 0.0007 0.0004 > ? ? ? ?Q-s-low E-s-low ? Q-p-low E-p-low ? Q-d-low E-d-low ? Q-f-low E-f-low > :EPL007: ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 > ? ? ? ?Q-s-hi ?E-s-hi ? ?Q-p-hi ?E-p-hi ? ?Q-d-hi ?E-d-hi ? ?Q-f-hi ?E-f-hi > :EPH007: ?1.2549 -1.2305 ? ?3.1669 -0.1574 ? ?0.0030 -1.8757 ? ?0.0010 -3.0433 > > ? ? ? ? ? ? ? ? ? ? ?QXX ? ? ? ? QXY ? ? ? ? QYY ? ? ? ? QZZ ? ? ? UP TO R > > :VZZ007: ? ? ? ? ? ? 0.83715 ? ? 2.08913 ? ?-0.98720 ? ? 0.15005 ? ? ? 1.250 > > > > > :POS008: AT.NR. ?-8 POSITION = 0.00000 0.14870 0.31810 ?MULTIPLICITY = ?2 > > ? ? ? LMMAX 28 > ? ? ? LM= ? 0 0 ?1 1 -1 1 ?2 0 ?2 2 -2 2 ?3 1 -3 1 ?3 3 -3 3 ?4 0 ?4 2 -4 2 > ? ? ? 4 4 -4 4 ?5 1 -5 1 > ? ? ? ? 5 3 -5 3 ?5 5 -5 5 ?6 0 ?6 2 -6 2 ?6 4 -6 4 ?6 6 -6 6 > > :CHA008: TOTAL CHARGE INSIDE SPHERE ? 8 = ? ? 4.413900 > :PCS008: PARTIAL CHARGES SPHERE = ?8 > S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ > :QTL008: 1.2545 3.1547 0.0032 0.0011 1.0364 1.0346 1.0838 0.0006 0.0008 0.0010 > 0.0004 0.0005 > ? ? ? ?Q-s-low E-s-low ? Q-p-low E-p-low ? Q-d-low E-d-low ? Q-f-low E-f-low > :EPL008: ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 > ? ? ? ?Q-s-hi ?E-s-hi ? ?Q-p-hi ?E-p-hi ? ?Q-d-hi ?E-d-hi ? ?Q-f-hi ?E-f-hi > :EPH008: ?1.2545 -1.2262 ? ?3.1547 -0.1540 ? ?0.0032 -2.2144 ? ?0.0011 -2.8725 > > ? ? ? ? ? ? ? ? ? ? ?QXX ? ? ? ? QXY ? ? ? ? QYY ? ? ? ? QZZ ? ? ? UP TO R > > :VZZ008: ? ? ? ? ? ? 1.94566 ? ?-0.86148 ? ? 2.19496 ? ?-4.14062 ? ? ? 1.250 > > > > > :POS009: AT.NR. ?-9 POSITION = 0.00000 0.69120 0.71350 ?MULTIPLICITY = ?2 > > ? ? ? LMMAX 28 > ? ? ? LM= ? 0 0 ?1 1 -1 1 ?2 0 ?2 2 -2 2 ?3 1 -3 1 ?3 3 -3 3 ?4 0 ?4 2 -4 2 > ? ? ? 4 4 -4 4 ?5 1 -5 1 > ? ? ? ? 5 3 -5 3 ?5 5 -5 5 ?6 0 ?6 2 -6 2 ?6 4 -6 4 ?6 6 -6 6 > > :CHA009: TOTAL CHARGE INSIDE SPHERE ? 9 = ? ? 4.387589 > :PCS009: PARTIAL CHARGES SPHERE = ?9 > S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ > :QTL009: 1.2530 3.1299 0.0034 0.0010 1.0364 1.0557 1.0377 0.0005 0.0008 0.0009 > 0.0005 0.0006 > ? ? ? ?Q-s-low E-s-low ? Q-p-low E-p-low ? Q-d-low E-d-low ? Q-f-low E-f-low > :EPL009: ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 > ? ? ? ?Q-s-hi ?E-s-hi ? ?Q-p-hi ?E-p-hi ? ?Q-d-hi ?E-d-hi ? ?Q-f-hi ?E-f-hi > :EPH009: ?1.2530 -1.2294 ? ?3.1299 -0.1646 ? ?0.0034 -1.6611 ? ?0.0010 -2.8645 > > ? ? ? ? ? ? ? ? ? ? ?QXX ? ? ? ? QXY ? ? ? ? QYY ? ? ? ? QZZ ? ? ? UP TO R > > :VZZ009: ? ? ? ? ? ? 1.04233 ? ?-1.53453 ? ?-1.63568 ? ? 0.59335 ? ? ? 1.250 > > > > > :POS010: AT.NR. -10 POSITION = 0.00000 0.16700 0.64850 ?MULTIPLICITY = ?2 > > ? ? ? LMMAX 28 > ? ? ? LM= ? 0 0 ?1 1 -1 1 ?2 0 ?2 2 -2 2 ?3 1 -3 1 ?3 3 -3 3 ?4 0 ?4 2 -4 2 > ? ? ? 4 4 -4 4 ?5 1 -5 1 > ? ? ? ? 5 3 -5 3 ?5 5 -5 5 ?6 0 ?6 2 -6 2 ?6 4 -6 4 ?6 6 -6 6 > > :CHA010: TOTAL CHARGE INSIDE SPHERE ?10 = ? ? 4.366994 > :PCS010: PARTIAL CHARGES SPHERE = 10 > S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ > :QTL010: 1.2523 3.1100 0.0035 0.0008 1.0443 1.0296 1.0360 0.0006 0.0007 0.0008 > 0.0008 0.0006 > ? ? ? ?Q-s-low E-s-low ? Q-p-low E-p-low ? Q-d-low E-d-low ? Q-f-low E-f-low > :EPL010: ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 > ? ? ? ?Q-s-hi ?E-s-hi ? ?Q-p-hi ?E-p-hi ? ?Q-d-hi ?E-d-hi ? ?Q-f-hi ?E-f-hi > :EPH010: ?1.2523 -1.2037 ? ?3.1100 -0.1398 ? ?0.0035 -1.9495 ? ?0.0008 -2.8975 > > ? ? ? ? ? ? ? ? ? ? ?QXX ? ? ? ? QXY ? ? ? ? QYY ? ? ? ? QZZ ? ? ? UP TO R > > :VZZ010: ? ? ? ? ? ?-0.95623 ? ?-1.87412 ? ? 0.86644 ? ? 0.08980 ? ? ? 1.250 > > > > > :POS011: AT.NR. -11 POSITION = 0.00000 0.95430 0.34980 ?MULTIPLICITY = ?2 > > ? ? ? LMMAX 28 > ? ? ? LM= ? 0 0 ?1 1 -1 1 ?2 0 ?2 2 -2 2 ?3 1 -3 1 ?3 3 -3 3 ?4 0 ?4 2 -4 2 > ? ? ? 4 4 -4 4 ?5 1 -5 1 > ? ? ? ? 5 3 -5 3 ?5 5 -5 5 ?6 0 ?6 2 -6 2 ?6 4 -6 4 ?6 6 -6 6 > > :CHA011: TOTAL CHARGE INSIDE SPHERE ?11 = ? ? 4.437537 > :PCS011: PARTIAL CHARGES SPHERE = 11 > S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ > :QTL011: 1.2558 3.1761 0.0040 0.0012 1.0453 1.0818 1.0490 0.0007 0.0009 0.0011 > 0.0008 0.0005 > ? ? ? ?Q-s-low E-s-low ? Q-p-low E-p-low ? Q-d-low E-d-low ? Q-f-low E-f-low > :EPL011: ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 > ? ? ? ?Q-s-hi ?E-s-hi ? ?Q-p-hi ?E-p-hi ? ?Q-d-hi ?E-d-hi ? ?Q-f-hi ?E-f-hi > :EPH011: ?1.2558 -1.2152 ? ?3.1761 -0.1417 ? ?0.0040 -2.3637 ? ?0.0012 -3.3916 > > ? ? ? ? ? ? ? ? ? ? ?QXX ? ? ? ? QXY ? ? ? ? QYY ? ? ? ? QZZ ? ? ? UP TO R > > :VZZ011: ? ? ? ? ? ? 2.33901 ? ? 2.41566 ? ?-2.25726 ? ?-0.08175 ? ? ? 1.250 > > > > > :POS012: AT.NR. -12 POSITION = 0.00000 0.45370 0.37130 ?MULTIPLICITY = ?2 > > ? ? ? LMMAX 28 > ? ? ? LM= ? 0 0 ?1 1 -1 1 ?2 0 ?2 2 -2 2 ?3 1 -3 1 ?3 3 -3 3 ?4 0 ?4 2 -4 2 > ? ? ? 4 4 -4 4 ?5 1 -5 1 > ? ? ? ? 5 3 -5 3 ?5 5 -5 5 ?6 0 ?6 2 -6 2 ?6 4 -6 4 ?6 6 -6 6 > > :CHA012: TOTAL CHARGE INSIDE SPHERE ?12 = ? ? 4.457845 > :PCS012: PARTIAL CHARGES SPHERE = 12 > S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ > :QTL012: 1.3246 3.1248 0.0065 0.0015 1.0279 1.0325 1.0644 0.0012 0.0012 0.0024 > 0.0010 0.0008 > ? ? ? ?Q-s-low E-s-low ? Q-p-low E-p-low ? Q-d-low E-d-low ? Q-f-low E-f-low > :EPL012: ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 ? ?0.0000 10.0000 > ? ? ? ?Q-s-hi ?E-s-hi ? ?Q-p-hi ?E-p-hi ? ?Q-d-hi ?E-d-hi ? ?Q-f-hi ?E-f-hi > :EPH012: ?1.3246 -1.1691 ? ?3.1248 -0.1739 ? ?0.0065 -1.2445 ? ?0.0015 -2.0169 > > ? ? ? ? ? ? ? ? ? ? ?QXX ? ? ? ? QXY ? ? ? ? QYY ? ? ? ? QZZ ? ? ? UP TO R > > :VZZ012: ? ? ? ? ? ? 2.21863 ? ? 3.92009 ? ? 0.85761 ? ?-3.07625 ? ? ? 1.250 > > :CHA ?: TOTAL CHARGE INSIDE UNIT CELL = ? ? 224.000011 > > :SUM ?: SUM OF EIGENVALUES = ? ? ? ?-461.096772104 > > > > ? QTL-B VALUE .EQ. ? 26.70920 ? in Band of energy ? -3.69903 ? ATOM= ? ?4 > ? L= ?1 > ? ?Check for ghostbands or EIGENVALUES BELOW XX messages > ? ?Adjust your Energy-parameters or use -in1new switch, check RMTs ?!!! > > > :WARN : QTL-B value eq. ?26.71 ?in Band of energy ?-3.69903 ? ATOM= ? ?4 ? L= > 1 > :WARN : You should change the E-parameter in case.in1 or use -in1new switch > > > > > ?wrote on 2011-09-05: >> The problem stems probably already from previous iterations, at >> least it is very >> unrealistic that different Al sites have so different semicore >> energies (E-parameters >> in case.scf1). > >> In the current scf cycle you have "Eigenvalues below ..." and >> completely >> unrealistic eigenvalues. > >> Go back to ?dstart; examine the scf file where/when the first time >> unrealistic >> occupations, spurious eigenvalues or even "small" QTL-B values >> occured. >> You may have to fix/adjust the energy parameters. > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
