[Wien] WARNING: EF not accurate, new emin,emax,NE-min,NE-max
Jinjan Ren
ren at uni-muenster.de
Sat Oct 15 23:15:46 CEST 2011
> Dear WIEN users,
During the SCF of Li13Si4, the day life alwayls show: WARNING: EF not
accurate, new emin,emax,NE-min,NE-max. But I need accurate EF because
I need the DOS at EF level. There is no error information. The energy
also converges. I appreciate you very much if you can give me some
suggestions about this problem. Thanks a lot!
Best,
Jinjun
cycle 12 (Fr 14. Okt 22:28:36 CEST 2011) (29/88 to go)
> lapw0 (22:28:36) 29.401u 0.400s 0:29.80 100.0% 0+0k 0+9440io
> 0pf+0w
> lapw1 (22:29:06) 877.790u 3.228s 14:41.18 99.9% 0+0k
> 0+129112io 0pf+0w
> lapw2 (22:43:47) WARNING: EF not accurate, new
> emin,emax,NE-min,NE-max 0.160335122901919
0.160335132379302 78.9647370412027 79.0758484785497
21.929u 0.884s 0:22.81 99.9% 0+0k 0+10736io 0pf+0w
> lcore (22:44:10) 0.108u 0.032s 0:00.13 100.0% 0+0k 0+1888io 0pf+0w
> mixer (22:44:10) 1.020u 0.268s 0:01.28 100.0% 0+0k 0+15632io 0pf+0w
:ENERGY convergence: 0 0.0001 .0001095000000000
:CHARGE convergence: 1 0.001 -.0002123
ec cc and fc_conv 0 1 1
cycle 13 (Fr 14. Okt 22:44:12 CEST 2011) (28/87 to go)
> lapw0 (22:44:12) 29.229u 0.404s 0:29.63 99.9% 0+0k 0+9440io 0pf+0w
> lapw1 (22:44:42) 871.182u 2.948s 14:34.32 99.9% 0+0k
> 0+129112io 0pf+0w
> lapw2 (22:59:16) WARNING: EF not accurate, new
> emin,emax,NE-min,NE-max 0.160336784735726
0.160336794213136 78.9646434293456 79.0757548911742
21.929u 0.836s 0:22.76 99.9% 0+0k 0+10736io 0pf+0w
> lcore (22:59:39) 0.108u 0.032s 0:00.13 100.0% 0+0k 0+1888io 0pf+0w
> mixer (22:59:39) 0.960u 0.324s 0:01.28 100.0% 0+0k 0+15632io 0pf+0w
:ENERGY convergence: 1 0.0001 .0000875000000000
:CHARGE convergence: 1 0.001 -.0002992
ec cc and fc_conv 1 1 1
> stop
P LATTICE,NONEQUIV.ATOMS: 955_Pbam
MODE OF CALC=RELA unit=ang
15.098918 28.742746 8.371490 90.000000 90.000000 90.000000
ATOM -1: X=0.15500000 Y=0.02600000 Z=0.00000000
MULT= 4 ISPLIT= 8
-1: X=0.84500000 Y=0.97400000 Z=0.00000000
-1: X=0.34500000 Y=0.52600000 Z=0.00000000
-1: X=0.65500000 Y=0.47400000 Z=0.00000000
Li NPT= 781 R0=0.00010000 RMT= 2.3200 Z: 3.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 2 ISPLIT= 8
-2: X=0.50000000 Y=0.00000000 Z=0.00000000
Li NPT= 781 R0=0.00010000 RMT= 2.3200 Z: 3.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.09400000 Y=0.19500000 Z=0.00000000
MULT= 4 ISPLIT= 8
-3: X=0.90600000 Y=0.80500000 Z=0.00000000
-3: X=0.40600000 Y=0.69500000 Z=0.00000000
-3: X=0.59400000 Y=0.30500000 Z=0.00000000
Li NPT= 781 R0=0.00010000 RMT= 2.3200 Z: 3.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.27000000 Y=0.34500000 Z=0.00000000
MULT= 4 ISPLIT= 8
-4: X=0.73000000 Y=0.65500000 Z=0.00000000
-4: X=0.23000000 Y=0.84500000 Z=0.00000000
-4: X=0.77000000 Y=0.15500000 Z=0.00000000
Li NPT= 781 R0=0.00010000 RMT= 2.3200 Z: 3.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.25900000 Y=0.09600000 Z=0.50000000
MULT= 4 ISPLIT= 8
-5: X=0.74100000 Y=0.90400000 Z=0.50000000
-5: X=0.24100000 Y=0.59600000 Z=0.50000000
-5: X=0.75900000 Y=0.40400000 Z=0.50000000
Li NPT= 781 R0=0.00010000 RMT= 2.3200 Z: 3.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.41100000 Y=0.25500000 Z=0.50000000
MULT= 4 ISPLIT= 8
-6: X=0.58900000 Y=0.74500000 Z=0.50000000
-6: X=0.08900000 Y=0.75500000 Z=0.50000000
-6: X=0.91100000 Y=0.24500000 Z=0.50000000
Li NPT= 781 R0=0.00010000 RMT= 2.3200 Z: 3.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.09400000 Y=0.39500000 Z=0.50000000
MULT= 4 ISPLIT= 8
-7: X=0.90600000 Y=0.60500000 Z=0.50000000
-7: X=0.40600000 Y=0.89500000 Z=0.50000000
-7: X=0.59400000 Y=0.10500000 Z=0.50000000
Li NPT= 781 R0=0.00010000 RMT= 2.3200 Z: 3.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.42630000 Y=0.43210000 Z=0.50000000
MULT= 4 ISPLIT= 8
-8: X=0.57370000 Y=0.56790000 Z=0.50000000
-8: X=0.07370000 Y=0.93210000 Z=0.50000000
-8: X=0.92630000 Y=0.06790000 Z=0.50000000
Si NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.41650000 Y=0.16010000 Z=0.00000000
MULT= 4 ISPLIT= 8
-9: X=0.58350000 Y=0.83990000 Z=0.00000000
-9: X=0.08350000 Y=0.66010000 Z=0.00000000
-9: X=0.91650000 Y=0.33990000 Z=0.00000000
Si NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
8 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
3
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
4
-1 0 0 0.50000000
0 1 0 0.50000000
0 0 1 0.00000000
5
1 0 0 0.50000000
0-1 0 0.50000000
0 0-1 0.00000000
6
1 0 0 0.50000000
0-1 0 0.50000000
0 0 1 0.00000000
7
-1 0 0 0.50000000
0 1 0 0.50000000
0 0-1 0.00000000
8
WFFIL (WFPRI, SUPWF)
7.00 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
0 -3.50 0.001 STOP 1
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.50 0.001 STOP 1
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.50 0.001 STOP 1
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.50 0.001 STOP 1
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.50 0.001 STOP 1
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.50 0.001 STOP 1
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.50 0.001 STOP 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -6.69 0.001 STOP 1
0 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -6.69 0.001 STOP 1
0 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -11.0 2.0 93 emin/emax/nband #red
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
:WARN : RESULT OF INTEGRATION: 78.96464; SHOULD BE: 79.00000
Bandranges (emin - emax) and occupancy:
:BAN00070: 70 0.037017 0.093753 2.00000000
:BAN00071: 71 0.058769 0.111873 2.00000000
:BAN00072: 72 0.058769 0.111873 2.00000000
:BAN00073: 73 0.067972 0.128402 2.00000000
:BAN00074: 74 0.067972 0.128402 2.00000000
:BAN00075: 75 0.086613 0.152359 2.00000000
:BAN00076: 76 0.086613 0.152359 2.00000000
:BAN00077: 77 0.110966 0.160337 1.88888880
:BAN00078: 78 0.110966 0.160337 1.88888880
:BAN00079: 79 0.128736 0.218102 1.07575482
:BAN00080: 80 0.128736 0.218102 1.07575482
:BAN00081: 81 0.185343 0.258649 0.00000000
:BAN00082: 82 0.185343 0.258649 0.00000000
:BAN00083: 83 0.269083 0.321110 0.00000000
:BAN00084: 84 0.269083 0.321110 0.00000000
:BAN00085: 85 0.296252 0.336035 0.00000000
Energy to separate low and high energystates: -0.38745
:NOE : NUMBER OF ELECTRONS = 158.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.16034
:POS001: AT.NR. -1 POSITION = 0.15500 0.02600 0.00000 MULTIPLICITY = 4
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 = 2.465764
:PCS001: PARTIAL CHARGES SPHERE = 1
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL001: 2.1623 0.2706 0.0289 0.0035 0.0786 0.0939 0.0981 0.0063 0.0033 0.0051
0.0072 0.0070
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: 2.0146 -3.1927 0.0169 -0.4671 0.0024 -0.4943 0.0003 -0.5966
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: 0.1476 -0.0271 0.2537 0.0268 0.0265 0.0193 0.0032 -0.0051
QXX QXY QYY QZZ UP TO R
:VZZ001: 0.06878 -0.07034 -0.00794 -0.06085 2.320
:POS002: AT.NR. -2 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2
LMMAX 16
LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4
-6 4 6 6 -6 6
:CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.484835
:PCS002: PARTIAL CHARGES SPHERE = 2
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL002: 2.1887 0.2678 0.0241 0.0037 0.0631 0.1513 0.0535 0.0029 0.0074 0.0066
0.0017 0.0056
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: 1.9974 -3.1981 0.0002 -0.7245 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: 0.1913 -0.0276 0.2676 0.0260 0.0241 0.0003 0.0037 -0.0021
QXX QXY QYY QZZ UP TO R
:VZZ002: 0.16008 -0.16683 -0.37561 0.21554 2.320
:POS003: AT.NR. -3 POSITION = 0.09400 0.19500 0.00000 MULTIPLICITY = 4
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 = 2.454275
:PCS003: PARTIAL CHARGES SPHERE = 3
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL003: 2.1720 0.2548 0.0241 0.0030 0.1080 0.0918 0.0550 0.0034 0.0059 0.0072
0.0039 0.0037
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: 1.9986 -3.2003 0.0013 -0.5241 0.0002 -0.7195 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: 0.1734 -0.0284 0.2535 0.0258 0.0239 0.0125 0.0029 -0.0062
QXX QXY QYY QZZ UP TO R
:VZZ003: -0.13917 0.16027 -0.04241 0.18158 2.320
:POS004: AT.NR. -4 POSITION = 0.27000 0.34500 0.00000 MULTIPLICITY = 4
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 = 2.419751
:PCS004: PARTIAL CHARGES SPHERE = 4
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL004: 2.1589 0.2371 0.0210 0.0024 0.0917 0.0765 0.0689 0.0036 0.0048 0.0041
0.0046 0.0039
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: 2.0001 -3.2136 0.0029 -0.4838 0.0005 -0.5438 0.0001 -0.7187
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: 0.1588 -0.0332 0.2342 0.0244 0.0205 0.0180 0.0023 0.0027
QXX QXY QYY QZZ UP TO R
:VZZ004: -0.07043 -0.00665 0.01957 0.05086 2.320
:POS005: AT.NR. -5 POSITION = 0.25900 0.09600 0.50000 MULTIPLICITY = 4
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 = 2.480014
:PCS005: PARTIAL CHARGES SPHERE = 5
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL005: 2.1699 0.2786 0.0275 0.0035 0.1012 0.0720 0.1053 0.0062 0.0054 0.0044
0.0069 0.0046
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: 2.0069 -3.1756 0.0087 -0.4728 0.0013 -0.5077 0.0002 -0.6346
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: 0.1631 -0.0283 0.2699 0.0313 0.0262 0.0182 0.0033 -0.0018
QXX QXY QYY QZZ UP TO R
:VZZ005: -0.05314 -0.11683 0.12341 -0.07027 2.320
:POS006: AT.NR. -6 POSITION = 0.41100 0.25500 0.50000 MULTIPLICITY = 4
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
:CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 2.466267
:PCS006: PARTIAL CHARGES SPHERE = 6
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL006: 2.1721 0.2637 0.0265 0.0035 0.0400 0.1027 0.1210 0.0070 0.0052 0.0028
0.0029 0.0086
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: 1.9992 -3.1981 0.0020 -0.4915 0.0004 -0.5683 0.0001 -0.7646
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: 0.1729 -0.0396 0.2617 0.0185 0.0261 0.0096 0.0034 -0.0034
QXX QXY QYY QZZ UP TO R
:VZZ006: 0.27863 -0.01810 -0.09766 -0.18096 2.320
:POS007: AT.NR. -7 POSITION = 0.09400 0.39500 0.50000 MULTIPLICITY = 4
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
:CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 2.442391
:PCS007: PARTIAL CHARGES SPHERE = 7
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL007: 2.1709 0.2463 0.0220 0.0028 0.0960 0.0473 0.1030 0.0049 0.0043 0.0028
0.0066 0.0034
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: 1.9993 -3.2038 0.0021 -0.4891 0.0004 -0.5586 0.0001 -0.7395
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: 0.1715 -0.0268 0.2442 0.0283 0.0216 0.0129 0.0027 0.0011
QXX QXY QYY QZZ UP TO R
:VZZ007: -0.08724 -0.12092 0.19364 -0.10640 2.320
:POS008: AT.NR. -8 POSITION = 0.42630 0.43210 0.50000 MULTIPLICITY = 4
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 = 7.003489
:PCS008: PARTIAL CHARGES SPHERE = 8
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL008: 0.4995 6.4927 0.0109 0.0004 2.1682 2.1671 2.1573 0.0014 0.0030 0.0027
0.0013 0.0026
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: 0.2434 -0.4633 5.9976 -6.4169 0.0013 -0.4721 0.0001 -0.5045
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: 0.2561 -0.2260 0.4951 0.0222 0.0096 0.0410 0.0003 0.0232
QXX QXY QYY QZZ UP TO R
:VZZ008: -0.66645 0.07395 -0.40862 1.07507 1.700
:POS009: AT.NR. -9 POSITION = 0.41650 0.16010 0.00000 MULTIPLICITY = 4
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 = 7.007744
:PCS009: PARTIAL CHARGES SPHERE = 9
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL009: 0.4890 6.5160 0.0026 0.0001 2.1654 2.1712 2.1793 0.0007 0.0005 0.0005
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
:EPL009: 0.0005 -0.5008 5.9851 -6.3683 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: 0.4885 -0.3022 0.5309 0.0752 0.0026 0.0788 0.0001 0.0684
QXX QXY QYY QZZ UP TO R
:VZZ009: 1.06116 -0.41056 0.13608 -1.19724 1.700
:CHA : TOTAL CHARGE INSIDE UNIT CELL = 157.929287
:SUM : SUM OF EIGENVALUES = -477.163438271
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