[Wien] 'l2main' - QTL-B.GT.15., Ghostbands, check scf files
Jinjan Ren
ren at uni-muenster.de
Mon Aug 29 16:54:29 CEST 2011
Dear respected wien2k users:
I want to calculate EFG of Na in Na2FPO3 crystalline. But the
calculation always stop during the first iteration after running scf.
The daylife is:
Calculating NaPO3F in /root/w2k/NaPO3F
on ECK-W2K with PID 26446
start (Mo 29. Aug 15:16:18 CEST 2011) with lapw0 (40/99 to go)
cycle 1 (Mo 29. Aug 15:16:18 CEST 2011) (40/99 to go)
> lapw0 (15:16:18) 59.991u 0.944s 1:01.36 99.2% 0+0k 28952+25984io
> 5pf+0w
> lapw1 -c (15:17:20) 1405.311u 3.836s 25:43.33 91.3% 0+0k
> 1647384+127160io 26065pf+0w
> lapw2 -c (15:43:03) 24.321u 0.784s 0:26.62 94.2% 0+0k 64016+25168io
> 5pf+0w
> stop error
The error information is:
'l2main' - QTL-B.GT.15., Ghostbands, check scf files
QTL-B VALUE .EQ. 157.18449 in Band of energy -3.12180 ATOM= 10
L= 0
Check for ghostbands or EIGENVALUES BELOW XX messages
Adjust your Energy-parameters or use -in1new switch, check RMTs !!!
:WARN : QTL-B value eq. 157.18 in Band of energy -3.12180 ATOM= 10 L=
0
:WARN : You should change the E-parameter in case.in1 or use -in1new switch
I have changed the RMTs value of P and O and adjusted the initial energy
parameters according to UG many times, but it still can not pass the first
time. The E(top) of O is always 200eV. Whatever How I change the RMTs and
the initial energy in the .in1 file, the problem is the same. Could you please
tell me what should I do to resolve the problem? Thanks a lot!
Best,
Jinjun Ren
LATTICE,NONEQUIV.ATOMS: 1419_P212121
MODE OF CALC=RELA unit=ang
10.234761 13.093918 36.054099 90.000000 90.000000 90.000000
ATOM -1: X=0.74590000 Y=0.42190000 Z=0.04700000
MULT= 4 ISPLIT= 8
-1: X=0.75410000 Y=0.57810000 Z=0.54700000
-1: X=0.24590000 Y=0.07810000 Z=0.95300000
-1: X=0.25410000 Y=0.92190000 Z=0.45300000
Na1 NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 11.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.78370000 Y=0.06010000 Z=0.19240000
MULT= 4 ISPLIT= 8
-2: X=0.71630000 Y=0.93990000 Z=0.69240000
-2: X=0.28370000 Y=0.43990000 Z=0.80760000
-2: X=0.21630000 Y=0.56010000 Z=0.30760000
Na2 NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 11.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.23730000 Y=0.27690000 Z=0.13210000
MULT= 4 ISPLIT= 8
-3: X=0.26270000 Y=0.72310000 Z=0.63210000
-3: X=0.73730000 Y=0.22310000 Z=0.86790000
-3: X=0.76270000 Y=0.77690000 Z=0.36790000
Na3 NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 11.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.75470000 Y=0.28510000 Z=0.37720000
MULT= 4 ISPLIT= 8
-4: X=0.74530000 Y=0.71490000 Z=0.87720000
-4: X=0.25470000 Y=0.21490000 Z=0.62280000
-4: X=0.24530000 Y=0.78510000 Z=0.12280000
Na4 NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 11.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.69580000 Y=0.52760000 Z=0.21180000
MULT= 4 ISPLIT= 8
-5: X=0.80420000 Y=0.47240000 Z=0.71180000
-5: X=0.19580000 Y=0.97240000 Z=0.78820000
-5: X=0.30420000 Y=0.02760000 Z=0.28820000
P 1 NPT= 781 R0=0.00010000 RMT= 1.5600 Z: 15.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.75730000 Y=0.02030000 Z=0.53160000
MULT= 4 ISPLIT= 8
-6: X=0.74270000 Y=0.97970000 Z=0.03160000
-6: X=0.25730000 Y=0.47970000 Z=0.46840000
-6: X=0.24270000 Y=0.52030000 Z=0.96840000
P 2 NPT= 781 R0=0.00010000 RMT= 1.5600 Z: 15.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.68880000 Y=0.27020000 Z=0.68470000
MULT= 4 ISPLIT= 8
-7: X=0.81120000 Y=0.72980000 Z=0.18470000
-7: X=0.18880000 Y=0.22980000 Z=0.31530000
-7: X=0.31120000 Y=0.77020000 Z=0.81530000
F 1 NPT= 781 R0=0.00010000 RMT= 1.4400 Z: 9.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.77630000 Y=0.24700000 Z=0.54460000
MULT= 4 ISPLIT= 8
-8: X=0.72370000 Y=0.75300000 Z=0.04460000
-8: X=0.27630000 Y=0.25300000 Z=0.45540000
-8: X=0.22370000 Y=0.74700000 Z=0.95540000
F 2 NPT= 781 R0=0.00010000 RMT= 1.4400 Z: 9.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.77490000 Y=0.52160000 Z=0.28650000
MULT= 4 ISPLIT= 8
-9: X=0.72510000 Y=0.47840000 Z=0.78650000
-9: X=0.27490000 Y=0.97840000 Z=0.71350000
-9: X=0.22510000 Y=0.02160000 Z=0.21350000
O 1 NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.81140000 Y=0.38160000 Z=0.16370000
MULT= 4 ISPLIT= 8
-10: X=0.68860000 Y=0.61840000 Z=0.66370000
-10: X=0.31140000 Y=0.11840000 Z=0.83630000
-10: X=0.18860000 Y=0.88160000 Z=0.33630000
O 2 NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.57800000 Y=0.05050000 Z=0.29960000
MULT= 4 ISPLIT= 8
-11: X=0.92200000 Y=0.94950000 Z=0.79960000
-11: X=0.07800000 Y=0.44950000 Z=0.70040000
-11: X=0.42200000 Y=0.55050000 Z=0.20040000
O 3 NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.52340000 Y=0.05810000 Z=0.07020000
MULT= 4 ISPLIT= 8
-12: X=0.97660000 Y=0.94190000 Z=0.57020000
-12: X=0.02340000 Y=0.44190000 Z=0.92980000
-12: X=0.47660000 Y=0.55810000 Z=0.42980000
O 4 NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.76780000 Y=0.00730000 Z=0.45450000
MULT= 4 ISPLIT= 8
-13: X=0.73220000 Y=0.99270000 Z=0.95450000
-13: X=0.26780000 Y=0.49270000 Z=0.54550000
-13: X=0.23220000 Y=0.50730000 Z=0.04550000
O 5 NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.98080000 Y=0.03260000 Z=0.06610000
MULT= 4 ISPLIT= 8
-14: X=0.51920000 Y=0.96740000 Z=0.56610000
-14: X=0.48080000 Y=0.46740000 Z=0.93390000
-14: X=0.01920000 Y=0.53260000 Z=0.43390000
O 6 NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
4 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.50000000
0-1 0 0.00000000
0 0 1 0.50000000
2
-1 0 0 0.00000000
0 1 0 0.50000000
0 0-1 0.50000000
3
1 0 0 0.50000000
0-1 0 0.50000000
0 0-1 0.00000000
4
WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.86 0.001 STOP 1
1 -1.80 0.002 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 -3.86 0.001 STOP 1
1 -1.80 0.002 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 -3.86 0.001 STOP 1
1 -1.80 0.002 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 -3.86 0.001 STOP 1
1 -1.80 0.002 CONT 1
1 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 -8.80 0.001 STOP 1
0 -0.79 0.002 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -8.80 0.001 STOP 1
0 -0.79 0.002 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.95 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 -1.95 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 0.002 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -16.0 2.0 250 emin/emax/nband #red
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1
:e__0001: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0001: E( 0)= 0.3000
APW+lo
:E0_0001: E( 0)= -3.5045 E(BOTTOM)= -3.780 E(TOP)= -3.229
LOCAL ORBITAL
:E1_0001: E( 1)= -1.4550 E(BOTTOM)= -1.826 E(TOP)= -1.084
APW+lo
:E1_0001: E( 1)= 0.3000
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2
:e__0002: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0002: E( 0)= 0.3000
APW+lo
:E0_0002: E( 0)= -3.5070 E(BOTTOM)= -3.783 E(TOP)= -3.231
LOCAL ORBITAL
:E1_0002: E( 1)= -1.4580 E(BOTTOM)= -1.830 E(TOP)= -1.086
APW+lo
:E1_0002: E( 1)= 0.3000
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3
:e__0003: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0003: E( 0)= 0.3000
APW+lo
:E0_0003: E( 0)= -3.5150 E(BOTTOM)= -3.791 E(TOP)= -3.239
LOCAL ORBITAL
:E1_0003: E( 1)= -1.4660 E(BOTTOM)= -1.838 E(TOP)= -1.094
APW+lo
:E1_0003: E( 1)= 0.3000
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4
:e__0004: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0004: E( 0)= 0.3000
APW+lo
:E0_0004: E( 0)= -3.5010 E(BOTTOM)= -3.776 E(TOP)= -3.226
LOCAL ORBITAL
:E1_0004: E( 1)= -1.4520 E(BOTTOM)= -1.824 E(TOP)= -1.080
APW+lo
:E1_0004: E( 1)= 0.3000
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P 1
:e__0005: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E1_0005: E( 1)= 0.3000
APW+lo
:E1_0005: E( 1)= -8.5030 E(BOTTOM)= -8.580 E(TOP)= -8.426
LOCAL ORBITAL
:E0_0005: E( 0)= -0.7900 E(BOTTOM)= -1.784 E(TOP)= -200.000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P 2
:e__0006: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E1_0006: E( 1)= 0.3000
APW+lo
:E1_0006: E( 1)= -8.5120 E(BOTTOM)= -8.589 E(TOP)= -8.435
LOCAL ORBITAL
:E0_0006: E( 0)= -0.7900 E(BOTTOM)= -1.804 E(TOP)= -200.000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1
:e__0007: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0007: E( 0)= -1.6100 E(BOTTOM)= -3.174 E(TOP)= -0.046
APW+lo
:E0_0007: E( 0)= 0.3000
LOCAL ORBITAL
:E1_0007: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 2
:e__0008: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0008: E( 0)= -1.6130 E(BOTTOM)= -3.178 E(TOP)= -0.048
APW+lo
:E0_0008: E( 0)= 0.3000
LOCAL ORBITAL
:E1_0008: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1
:e__0009: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0009: E( 0)= -1.5500 E(BOTTOM)= -3.792 E(TOP)= -200.000
APW+lo
:E0_0009: E( 0)= 0.3000
LOCAL ORBITAL
:E1_0009: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2
:e__0010: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0010: E( 0)= -1.5500 E(BOTTOM)= -3.792 E(TOP)= -200.000
APW+lo
:E0_0010: E( 0)= 0.3000
LOCAL ORBITAL
:E1_0010: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 3
:e__0011: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0011: E( 0)= -1.5500 E(BOTTOM)= -3.772 E(TOP)= -200.000
APW+lo
:E0_0011: E( 0)= 0.3000
LOCAL ORBITAL
:E1_0011: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 4
:e__0012: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0012: E( 0)= -1.5500 E(BOTTOM)= -3.774 E(TOP)= -200.000
APW+lo
:E0_0012: E( 0)= 0.3000
LOCAL ORBITAL
:E1_0012: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 5
:e__0013: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0013: E( 0)= -1.5500 E(BOTTOM)= -3.798 E(TOP)= -200.000
APW+lo
:E0_0013: E( 0)= 0.3000
LOCAL ORBITAL
:E1_0013: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 6
:e__0014: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0014: E( 0)= -1.5500 E(BOTTOM)= -3.782 E(TOP)= -200.000
APW+lo
:E0_0014: E( 0)= 0.3000
LOCAL ORBITAL
:E1_0014: E( 1)= 0.3000
APW+lo
K= 0.25000 0.25000 0.50000 1
:RKM : MATRIX SIZE 7070LOs: 344 RKM= 5.22 WEIGHT= 4.00 PGR:
EIGENVALUES ARE:
:EIG00001: -13.5339206 -8.9283443 -8.4999280 -8.4981959 -8.4976119
:EIG00006: -8.4967275 -8.4954955 -8.4951420 -8.4945911 -8.4927184
:EIG00011: -8.4900786 -8.4886051 -8.4883467 -8.4880898 -8.4878053
:EIG00016: -8.4868637 -8.4867268 -8.4866696 -8.4863828 -8.4862212
:EIG00021: -8.4857781 -8.4810913 -8.4791087 -8.4787105 -8.4783698
:EIG00026: -8.4710415 -7.7323972 -5.4378964 -5.2392137 -4.4561579
:EIG00031: -3.8572598 -3.4585853 -3.4540162 -3.4524013 -3.4496088
:EIG00036: -3.4442569 -3.4420052 -3.4417882 -3.4411042 -3.4391541
:EIG00041: -3.4380970 -3.4364693 -3.4256075 -3.1217983 -2.7332631
:EIG00046: -1.9828495 -1.7516418 -1.7419004 -1.7329669 -1.7320518
:EIG00051: -1.7299676 -1.7276921 -1.7250517 -1.6748327 -1.5765124
:EIG00056: -1.5284210 -1.5232924 -1.5208229 -1.5192977 -1.5180518
:EIG00061: -1.5131056 -1.5089303 -1.4919701 -1.4527759 -1.4422649
:EIG00066: -1.4379008 -1.4341365 -1.4330283 -1.4289703 -1.4282130
:EIG00071: -1.4224766 -1.4218419 -1.4178963 -1.4160224 -1.4137172
:EIG00076: -1.4113857 -1.4083633 -1.4048588 -1.4013305 -1.3952346
:EIG00081: -1.3928930 -1.3916413 -1.3902126 -1.3897385 -1.3892094
:EIG00086: -1.3887085 -1.3878197 -1.3868673 -1.3860835 -1.3852875
:EIG00091: -1.3851643 -1.3843037 -1.3832425 -1.3828964 -1.3828502
:EIG00096: -1.3819725 -1.3817579 -1.3811437 -1.3808498 -1.3804071
:EIG00101: -1.3798412 -1.3795835 -1.3790090 -1.3786728 -1.3786319
:EIG00106: -1.3777709 -1.3771016 -1.3768158 -1.3763360 -1.3757480
:EIG00111: -1.3751560 -1.3747811 -1.3744297 -1.3731404 -1.3723126
:EIG00116: -1.3704315 -1.3701673 -1.3693048 -1.3683784 -1.3673702
:EIG00121: -1.3668865 -1.3656871 -1.3636344 -1.3611084 -1.3450584
:EIG00126: -1.3214373 -1.2206568 -1.1349732 -0.7374615 -0.6110953
:EIG00131: -0.5957753 -0.5856176 -0.5765407 -0.5546246 -0.5361092
:EIG00136: -0.5307384 -0.5168704 -0.5023006 -0.4611130 -0.4563490
:EIG00141: -0.4435827 -0.4419225 -0.4372773 -0.4285823 -0.4236063
:EIG00146: -0.4201007 -0.4162092 -0.4139852 -0.4122616 -0.4085334
:EIG00151: -0.4049418 -0.4021299 -0.3998900 -0.3989297 -0.3920241
:EIG00156: -0.3855434 -0.3810206 -0.3708385 -0.3560602 -0.3483276
:EIG00161: -0.3393423 -0.3322041 -0.3210512 -0.3100298 -0.3062523
:EIG00166: -0.3000753 -0.2970383 -0.2952950 -0.2950329 -0.2911820
:EIG00171: -0.2890574 -0.2866209 -0.2823638 -0.2763474 -0.2709608
:EIG00176: -0.2663730 -0.2647077 -0.2622796 -0.2594078 -0.2564668
:EIG00181: -0.2537457 -0.2514411 -0.2496532 -0.2455282 -0.2452609
:EIG00186: -0.2437929 -0.2370321 -0.2343960 -0.2332281 -0.2297497
:EIG00191: -0.2289157 -0.2260422 -0.2233680 -0.2197120 -0.2078037
:EIG00196: -0.2055280 -0.1987629 -0.1953293 -0.1874916 -0.1792149
:EIG00201: -0.1771171 -0.1726336 -0.1684997 -0.1653770 -0.1637671
:EIG00206: -0.1617804 -0.1584662 -0.1582163 -0.1509799 -0.1469137
:EIG00211: -0.1449745 -0.1415404 -0.1405196 -0.1326048 -0.1314596
:EIG00216: -0.1285012 -0.1247700 -0.1208737 -0.1125776 -0.0950990
:EIG00221: -0.0913674 -0.0605257 -0.0543406 0.0146582 0.1049460
:EIG00226: 0.3035734 0.3717168 0.4406100 0.4456958 0.5076167
:EIG00231: 0.5139673 0.5433380 0.5715412 0.5822894 0.5922254
:EIG00236: 0.5975482 0.6238761 0.6330926 0.6438335 0.6532599
:EIG00241: 0.6570622 0.6671450 0.6731164 0.6810838 0.6919094
:EIG00246: 0.7023054 0.7051493 0.7137768 0.7203305 0.7308029
:EIG00251: 0.7404909 0.7423864 0.7508150 0.7602297 0.7642353
:EIG00256: 0.7725463 0.7756339 0.7782326 0.7821138 0.7867956
:EIG00261: 0.7947934 0.7984859 0.8039230 0.8101485 0.8142767
:EIG00266: 0.8175413 0.8270375 0.8320718 0.8383549 0.8427011
:EIG00271: 0.8456007 0.8494934 0.8532806 0.8560450 0.8617400
:EIG00276: 0.8660559 0.8765598 0.8798196 0.8838978 0.8913656
:EIG00281: 0.8950266 0.8970604 0.9022496 0.9062114 0.9145969
:EIG00286: 0.9201686 0.9253532 0.9306574 0.9352577 0.9444523
:EIG00291: 0.9513762 0.9557852 0.9589317 0.9640311 0.9710063
:EIG00296: 0.9790930 0.9825696 0.9972806 1.0013399 1.0089327
:EIG00301: 1.0099586 1.0163182 1.0177773 1.0311591 1.0371852
:EIG00306: 1.0386646 1.0466923 1.0545195 1.0631851 1.0737473
:EIG00311: 1.0879028 1.0969265 1.1029376 1.1094964 1.1162456
:EIG00316: 1.1190146 1.1258035 1.1357803 1.1428641 1.1508771
:EIG00321: 1.1671732 1.1737080 1.1853666 1.1871124 1.1911597
:EIG00326: 1.2009052 1.2074519 1.2088834 1.2194566 1.2240130
:EIG00331: 1.2291200 1.2375802 1.2447548 1.2497094 1.2569123
:EIG00336: 1.2640183 1.2692848 1.2737940 1.2824992 1.2894256
:EIG00341: 1.2977124 1.3037389 1.3076249 1.3144545 1.3195172
:EIG00346: 1.3220359 1.3273598 1.3368715 1.3435890 1.3477797
:EIG00351: 1.3538286 1.3627138 1.3690881 1.3796823 1.3817463
:EIG00356: 1.3873075 1.3953076 1.3989771 1.4053971 1.4098981
:EIG00361: 1.4130138 1.4263330 1.4326546 1.4359442 1.4436154
:EIG00366: 1.4494314 1.4518968 1.4567739 1.4697150 1.4740079
:EIG00371: 1.4819661 1.4856564 1.4892642 1.4953914 1.5016578
:EIG00376: 1.5100655 1.5132552 1.5211361 1.5269490 1.5352734
:EIG00381: 1.5364061 1.5400268 1.5497090 1.5528926 1.5628806
:EIG00386: 1.5662938 1.5758841 1.5791490 1.5852043 1.5863814
:EIG00391: 1.5989487 1.6031131 1.6114902 1.6166569 1.6223687
:EIG00396: 1.6268070 1.6322299 1.6386606 1.6456394 1.6477631
:EIG00401: 1.6585034 1.6615106 1.6644333 1.6710769 1.6775950
:EIG00406: 1.6829370 1.6863999 1.6918362 1.6975510 1.7032825
:EIG00411: 1.7076066 1.7134393 1.7188586 1.7234384 1.7277340
:EIG00416: 1.7358108 1.7382534 1.7454063 1.7488753 1.7534206
:EIG00421: 1.7566918 1.7659656 1.7713838 1.7792701 1.7833787
:EIG00426: 1.7912880 1.7925658 1.7976183 1.8064920 1.8123796
:EIG00431: 1.8165747 1.8210391 1.8273488 1.8303860 1.8341479
:EIG00436: 1.8447061 1.8495506 1.8566815 1.8624036 1.8655566
:EIG00441: 1.8708575 1.8729057 1.8783557 1.8843875 1.8897714
:EIG00446: 1.8918710 1.9008084 1.9064225 1.9138238 1.9176327
:EIG00451: 1.9233447 1.9270820 1.9308279 1.9379904 1.9418582
:EIG00456: 1.9478655 1.9532729 1.9580137 1.9660113 1.9718394
:EIG00461: 1.9745731 1.9778093 1.9833918 1.9877217 1.9934535
:EIG00466: 1.9999288
23 EIGENVALUES BELOW THE ENERGY -16.00000
********************************************************
:KPT : NUMBER OF K-POINTS: 1
:WARN : WARNING: RKmax reduced due to NMATMAX
GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
Insulator, EF-inconsistency corrected
:GAP : 0.0037 Ry = 0.051 eV (provided you have a proper k-mesh)
Bandranges (emin - emax) and occupancy:
:BAN00206: 206 -0.161780 -0.161780 2.00000000
:BAN00207: 207 -0.158466 -0.158466 2.00000000
:BAN00208: 208 -0.158216 -0.158216 2.00000000
:BAN00209: 209 -0.150980 -0.150980 2.00000000
:BAN00210: 210 -0.146914 -0.146914 2.00000000
:BAN00211: 211 -0.144974 -0.144974 2.00000000
:BAN00212: 212 -0.141540 -0.141540 2.00000000
:BAN00213: 213 -0.140520 -0.140520 2.00000000
:BAN00214: 214 -0.132605 -0.132605 2.00000000
:BAN00215: 215 -0.131460 -0.131460 2.00000000
:BAN00216: 216 -0.128501 -0.128501 2.00000000
:BAN00217: 217 -0.124770 -0.124770 0.00000000
:BAN00218: 218 -0.120874 -0.120874 0.00000000
:BAN00219: 219 -0.112578 -0.112578 0.00000000
:BAN00220: 220 -0.095099 -0.095099 0.00000000
:BAN00221: 221 -0.091367 -0.091367 0.00000000
Energy to separate low and high energystates: -0.66110
:NOE : NUMBER OF ELECTRONS = 432.000
:FER : F E R M I - ENERGY(TETRAH.M.)= -0.12850
:POS001: AT.NR. -1 POSITION = 0.74590 0.42190 0.04700 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
:CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.853472
:PCS001: PARTIAL CHARGES SPHERE = 1
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL001: 1.9800 5.7963 0.0254 0.0185 1.9302 1.9323 1.9338 0.0060 0.0066 0.0041
0.0045 0.0041
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: 1.9717 -3.4435 5.7730 -1.3858 0.0183 -3.5308 0.0154 -3.7860
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: 0.0083 -0.2918 0.0233 -0.3047 0.0071 -0.3226 0.0030 -0.3676
QXX QXY QYY QZZ UP TO R
:VZZ001: 0.36304 -0.06068 0.20468 -0.56772 1.790
:POS002: AT.NR. -2 POSITION = 0.78370 0.06010 0.19240 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 = 6.419962
:PCS002: PARTIAL CHARGES SPHERE = 2
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL002: 0.5470 5.7993 0.0243 0.0183 1.9310 1.9359 1.9324 0.0046 0.0066 0.0033
0.0050 0.0048
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: 0.5271 -4.7318 5.7668 -1.3867 0.0164 -3.5320 0.0152 -3.7120
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: 0.0199 -0.3143 0.0325 -0.3212 0.0079 -0.3130 0.0030 -0.3628
QXX QXY QYY QZZ UP TO R
:VZZ002: 0.66370 0.13549 -0.90970 0.24600 1.790
:POS003: AT.NR. -3 POSITION = 0.23730 0.27690 0.13210 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
:CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.851280
:PCS003: PARTIAL CHARGES SPHERE = 3
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL003: 1.9813 5.7990 0.0247 0.0159 1.9309 1.9350 1.9331 0.0034 0.0055 0.0049
0.0044 0.0066
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: 1.9707 -3.4527 5.7685 -1.3965 0.0164 -3.4368 0.0129 -3.7548
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: 0.0106 -0.3455 0.0305 -0.3503 0.0083 -0.3427 0.0030 -0.3644
QXX QXY QYY QZZ UP TO R
:VZZ003: 0.46343 0.06507 -0.27985 -0.18358 1.790
:POS004: AT.NR. -4 POSITION = 0.75470 0.28510 0.37720 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
:CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.892649
:PCS004: PARTIAL CHARGES SPHERE = 4
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL004: 1.9800 5.8457 0.0223 0.0155 1.9516 1.9426 1.9515 0.0038 0.0050 0.0040
0.0039 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
:EPL004: 1.9713 -3.4395 5.8129 -1.4036 0.0153 -3.6516 0.0128 -3.7104
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: 0.0087 -0.3206 0.0328 -0.3381 0.0069 -0.3320 0.0027 -0.3635
QXX QXY QYY QZZ UP TO R
:VZZ004: -0.61830 0.12331 2.10576 -1.48745 1.790
:POS005: AT.NR. -5 POSITION = 0.69580 0.52760 0.21180 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
:CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.446304
:PCS005: PARTIAL CHARGES SPHERE = 5
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL005: 0.4644 6.6316 0.2765 0.0450 2.2196 2.1831 2.2289 0.0678 0.0560 0.0452
0.0554 0.0521
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: 0.2059 -1.5604 6.1803 -8.2660 0.0724 -1.9103 0.0226 -2.8975
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: 0.2585 -0.5726 0.4513 -0.4161 0.2041 -0.2711 0.0224 -0.2456
QXX QXY QYY QZZ UP TO R
:VZZ005: -1.66736 3.41982 4.88065 -3.21328 1.560
:POS006: AT.NR. -6 POSITION = 0.75730 0.02030 0.53160 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 = 7.689756
:PCS006: PARTIAL CHARGES SPHERE = 6
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL006: 0.4478 6.8823 0.2810 0.0474 2.2525 2.2362 2.3936 0.0732 0.0584 0.0407
0.0715 0.0373
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: 0.2053 -1.6589 6.4187 -8.1154 0.0861 -1.9598 0.0271 -2.9274
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: 0.2425 -0.5203 0.4636 -0.3822 0.1948 -0.2601 0.0203 -0.2575
QXX QXY QYY QZZ UP TO R
:VZZ006: 21.08510 0.83796 9.28093 -30.36603 1.560
:POS007: AT.NR. -7 POSITION = 0.68880 0.27020 0.68470 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 = 5.927699
:PCS007: PARTIAL CHARGES SPHERE = 7
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL007: 1.6646 4.2201 0.0192 0.0119 1.4236 1.3607 1.4358 0.0029 0.0046 0.0040
0.0028 0.0048
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: 1.6089 -1.7190 0.0464 -1.5333 0.0117 -3.4230 0.0095 -3.7920
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: 0.0557 -0.5212 4.1737 -0.3273 0.0075 -0.4241 0.0024 -0.4059
QXX QXY QYY QZZ UP TO R
:VZZ007: -3.09898 6.08554 7.96639 -4.86741 1.440
:POS008: AT.NR. -8 POSITION = 0.77630 0.24700 0.54460 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
:CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 4.942393
:PCS008: PARTIAL CHARGES SPHERE = 8
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL008: 1.6626 3.2309 0.0224 0.0139 1.0862 1.2120 0.9327 0.0041 0.0081 0.0041
0.0023 0.0038
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: 1.6217 -1.7139 0.3304 -3.8425 0.0154 -3.2183 0.0113 -3.6566
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: 0.0408 -0.4003 2.9005 -0.2812 0.0071 -0.3591 0.0026 -0.3652
QXX QXY QYY QZZ UP TO R
:VZZ008: 7.20253 -4.33931 -27.45833 20.25580 1.440
:POS009: AT.NR. -9 POSITION = 0.77490 0.52160 0.28650 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
:CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 4.022933
:PCS009: PARTIAL CHARGES SPHERE = 9
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL009: 1.1953 2.8017 0.0152 0.0068 0.9121 0.9590 0.9306 0.0050 0.0022 0.0017
0.0035 0.0028
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: 1.0706 -1.4591 0.0873 -1.9226 0.0095 -3.4218 0.0055 -3.7651
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: 0.1247 -0.5006 2.7144 -0.2888 0.0058 -0.3807 0.0012 -0.3716
QXX QXY QYY QZZ UP TO R
:VZZ009: 2.01054 -1.45268 -3.43963 1.42910 1.200
:POS010: AT.NR. -10 POSITION = 0.81140 0.38160 0.16370 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
:CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 4.067797
:PCS010: PARTIAL CHARGES SPHERE = 10
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL010: 1.2308 2.8094 0.0158 0.0079 0.9200 0.9483 0.9411 0.0028 0.0029 0.0032
0.0032 0.0038
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: 1.1085 -1.5401 0.0700 -1.4893 0.0100 -3.3446 0.0066 -3.8123
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: 0.1224 -0.5030 2.7393 -0.2883 0.0058 -0.3856 0.0013 -0.3743
QXX QXY QYY QZZ UP TO R
:VZZ010: 1.30765 -0.54410 -0.91415 -0.39350 1.200
:POS011: AT.NR. -11 POSITION = 0.57800 0.05050 0.29960 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
:CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 4.028053
:PCS011: PARTIAL CHARGES SPHERE = 11
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL011: 1.1972 2.8052 0.0150 0.0068 0.9238 0.9453 0.9361 0.0025 0.0046 0.0028
0.0028 0.0024
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: 1.0702 -1.4339 0.0649 -1.5731 0.0094 -3.3264 0.0056 -3.6962
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: 0.1270 -0.4804 2.7403 -0.2672 0.0057 -0.3670 0.0012 -0.3801
QXX QXY QYY QZZ UP TO R
:VZZ011: 2.33971 1.21453 -1.70778 -0.63193 1.200
:POS012: AT.NR. -12 POSITION = 0.52340 0.05810 0.07020 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
:CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 3.827906
:PCS012: PARTIAL CHARGES SPHERE = 12
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL012: 1.1928 2.6089 0.0158 0.0066 0.9313 0.8458 0.8318 0.0026 0.0035 0.0031
0.0040 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
:EPL012: 1.0758 -1.4354 0.2529 -3.6489 0.0101 -3.5093 0.0054 -3.7862
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: 0.1170 -0.4536 2.3560 -0.2749 0.0057 -0.3582 0.0012 -0.3591
QXX QXY QYY QZZ UP TO R
:VZZ012: -9.83422 4.38378 2.31043 7.52379 1.200
:POS013: AT.NR. -13 POSITION = 0.76780 0.00730 0.45450 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
:CHA013: TOTAL CHARGE INSIDE SPHERE 13 = 3.986662
:PCS013: PARTIAL CHARGES SPHERE = 13
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL013: 1.1952 2.7628 0.0172 0.0073 0.8930 0.9386 0.9312 0.0063 0.0028 0.0018
0.0029 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
:EPL013: 1.0681 -1.4698 0.0820 -1.6036 0.0111 -3.3680 0.0060 -3.8692
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH013: 0.1271 -0.4817 2.6808 -0.2963 0.0062 -0.3714 0.0013 -0.3701
QXX QXY QYY QZZ UP TO R
:VZZ013: 2.17797 -1.66525 -2.27781 0.09984 1.200
:POS014: AT.NR. -14 POSITION = 0.98080 0.03260 0.06610 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
:CHA014: TOTAL CHARGE INSIDE SPHERE 14 = 3.935394
:PCS014: PARTIAL CHARGES SPHERE = 14
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL014: 1.1942 2.7149 0.0156 0.0070 0.8925 0.9113 0.9112 0.0025 0.0039 0.0031
0.0037 0.0023
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL014: 1.0694 -1.4481 0.0705 -1.5797 0.0096 -3.3367 0.0057 -3.8133
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH014: 0.1248 -0.4695 2.6444 -0.2854 0.0059 -0.3688 0.0013 -0.3620
QXX QXY QYY QZZ UP TO R
:VZZ014: 2.09933 -1.98376 -1.16993 -0.92940 1.200
:CHA : TOTAL CHARGE INSIDE UNIT CELL = 430.000000
:SUM : SUM OF EIGENVALUES = -866.797544265
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