[Wien] EFERMI OUT OF ENERGY RANGE
Laurence Marks
L-marks at northwestern.edu
Wed Sep 7 20:59:55 CEST 2011
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
More information about the Wien
mailing list