[Wien] EFERMI OUT OF ENERGY RANGE
Jinjan Ren
ren at uni-muenster.de
Wed Sep 7 01:46:59 CEST 2011
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.
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