[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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