# serial: kkrjm_v2.2_mpi-rwth_20170912160859
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 20, #of points= 20
Task 1 treats points 21 to 40, #of points= 20
Task 2 treats points 41 to 60, #of points= 20
Task 3 treats points 61 to 80, #of points= 20
 ==========================================
 atom:            1  NSRA:           2
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 4, #of points= 1
Task 4 treats points 5 to 5, #of points= 1
Task 5 treats points 6 to 6, #of points= 1
Task 6 treats points 7 to 7, #of points= 1
Task 7 treats points 8 to 8, #of points= 1
Task 8 treats points 9 to 9, #of points= 1
Task 9 treats points 10 to 10, #of points= 1
Task 10 treats points 11 to 11, #of points= 1
Task 11 treats points 12 to 12, #of points= 1
Task 12 treats points 13 to 13, #of points= 1
Task 13 treats points 14 to 14, #of points= 1
Task 14 treats points 15 to 15, #of points= 1
Task 15 treats points 16 to 16, #of points= 1
Task 16 treats points 17 to 17, #of points= 1
Task 17 treats points 18 to 18, #of points= 1
Task 18 treats points 19 to 19, #of points= 1
Task 19 treats points 20 to 20, #of points= 1
Task 20 treats points 21 to 21, #of points= 1
Task 21 treats points 22 to 22, #of points= 1
Task 22 treats points 23 to 23, #of points= 1
Task 23 treats points 24 to 24, #of points= 1
Task 24 treats points 25 to 25, #of points= 1
Task 25 treats points 26 to 26, #of points= 1
Task 26 treats points 27 to 27, #of points= 1
Task 27 treats points 28 to 28, #of points= 1
Task 28 treats points 29 to 29, #of points= 1
Task 29 treats points 30 to 30, #of points= 1
Task 30 treats points 31 to 31, #of points= 1
Task 31 treats points 32 to 32, #of points= 1
Task 32 treats points 33 to 33, #of points= 1
Task 33 treats points 34 to 34, #of points= 1
Task 34 treats points 35 to 35, #of points= 1
Task 35 treats points 36 to 36, #of points= 1
Task 36 treats points 37 to 37, #of points= 1
Task 37 treats points 38 to 38, #of points= 1
Task 38 treats points 39 to 39, #of points= 1
Task 39 treats points 40 to 40, #of points= 1
Task 40 treats points 41 to 41, #of points= 1
Task 41 treats points 42 to 42, #of points= 1
Task 42 treats points 43 to 43, #of points= 1
Task 43 treats points 44 to 44, #of points= 1
Task 44 treats points 45 to 45, #of points= 1
Task 45 treats points 46 to 46, #of points= 1
Task 46 treats points 47 to 47, #of points= 1
Task 47 treats points 48 to 48, #of points= 1
Task 48 treats points 49 to 49, #of points= 1
Task 49 treats points 50 to 50, #of points= 1
Task 50 treats points 51 to 51, #of points= 1
Task 51 treats points 52 to 52, #of points= 1
Task 52 treats points 53 to 53, #of points= 1
Task 53 treats points 54 to 54, #of points= 1
Task 54 treats points 55 to 55, #of points= 1
Task 55 treats points 56 to 56, #of points= 1
Task 56 treats points 57 to 57, #of points= 1
Task 57 treats points 58 to 58, #of points= 1
Task 58 treats points 59 to 59, #of points= 1
Task 59 treats points 60 to 60, #of points= 1
 ==========================================
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
 atom:            2  NSRA:           2
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
 atom:            3  NSRA:           2
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
 atom:            4  NSRA:           2
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
 atom:            5  NSRA:           2
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
 atom:            6  NSRA:           2
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
 atom:            7  NSRA:           2
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
 atom:            8  NSRA:           2
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
 atom:            9  NSRA:           2
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
 atom:           10  NSRA:           2
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
 atom:           11  NSRA:           2
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
 atom:           12  NSRA:           2
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
 atom:           13  NSRA:           2
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
 atom:           14  NSRA:           2
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
 atom:           15  NSRA:           2
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
 atom:           16  NSRA:           2
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
 atom:           17  NSRA:           2
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
 atom:           18  NSRA:           2
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
 atom:           19  NSRA:           2
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
 atom:           20  NSRA:           2
 energy:           1  (-1.20000500000000,3.352849020736792E-003)
 energy:           1  (-1.19999500000000,3.352849020736792E-003)
           0 start tbref e-loop
TBREF: GREF for energy:    1   -1.20000000    0.00335285
 tbref NCLS loop:          10           4
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 3, #of points= 3
Task 1 treats points 4 to 6, #of points= 3
Task 2 treats points 7 to 8, #of points= 2
Task 3 treats points 9 to 10, #of points= 2
 ==========================================
===============================================================================
                              < KKR1a finished >
===============================================================================


===============================================================================
      Inversion algorithm used : BANDED MATRIX (slab)               
===============================================================================

 ************ IE =   1 ENERGY =  -1.200000   0.003353 KMESH =   4
 kkrmat k loop:         196           4
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 49, #of points= 49
Task 1 treats points 50 to 98, #of points= 49
Task 2 treats points 99 to 147, #of points= 49
Task 3 treats points 148 to 196, #of points= 49
 ==========================================
===============================================================================
                              < KKR1b finished >
===============================================================================

 Valence charge from Lloyds formula:   336.000383218778     
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 20, #of points= 20
Task 1 treats points 21 to 40, #of points= 20
Task 2 treats points 41 to 60, #of points= 20
Task 3 treats points 61 to 80, #of points= 20
 ==========================================
 atom:            1
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0 -1.434884482232052E-025  5.288359594870305E-026
  2.112893193739751E-015
  0.000000000000000E+000  0.000000000000000E+000
 atom:            2
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0 -5.717117771829261E-025  2.823004129583463E-025
 -1.443289932012704E-015
  0.000000000000000E+000  0.000000000000000E+000
 atom:            3
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0 -3.953453347596055E-024  8.724726197916495E-025
 -1.526556658859590E-016
  0.000000000000000E+000  0.000000000000000E+000
 atom:            4
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0 -4.898482712826574E-023  3.160311563077898E-023
  2.584737979205443E-015
  0.000000000000000E+000  0.000000000000000E+000
 atom:            5
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0  3.860298674765068E-022  1.304648517453304E-022
 -1.831867990631508E-015
  0.000000000000000E+000  0.000000000000000E+000
 atom:            6
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0  2.847891042519970E-023  6.646351184071039E-022
 -2.883110417073453E-015
  0.000000000000000E+000  0.000000000000000E+000
 atom:            7
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0  4.692558501081827E-020  1.481084914300923E-020
  1.783295733304158E-015
  0.000000000000000E+000  0.000000000000000E+000
 atom:            8
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0  9.601651144051004E-018  5.767774156801501E-020
 -2.245426067304379E-014
  0.000000000000000E+000  0.000000000000000E+000
 atom:            9
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0  7.348104772119899E-018  4.582037173592400E-019
 -1.237898672457050E-014
  0.000000000000000E+000  0.000000000000000E+000
 atom:           10
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0 -8.497564313119625E-018  3.506160079516358E-018
 -1.517119763150276E-013
  0.000000000000000E+000  0.000000000000000E+000
 atom:           11
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0  4.392396002723271E-016 -6.827087650905901E-017
  1.958433415438776E-013
  0.000000000000000E+000  0.000000000000000E+000
 atom:           12
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0 -1.003871726008936E-017 -1.853719258057064E-017
 -4.962696920074450E-014
  0.000000000000000E+000  0.000000000000000E+000
 atom:           13
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0 -1.170273062962568E-017  7.715730854745634E-017
 -7.642775301519578E-013
  0.000000000000000E+000  0.000000000000000E+000
 atom:           14
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0  2.122661569175168E-018 -1.623180016211604E-018
  1.652011860642233E-013
  0.000000000000000E+000  0.000000000000000E+000
 atom:           15
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0 -1.401131100139204E-017 -9.144319705249721E-018
  4.352074256530614E-014
  0.000000000000000E+000  0.000000000000000E+000
 atom:           16
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0  9.061046438080099E-018 -6.304411682187986E-018
  4.862776847858186E-014
  0.000000000000000E+000  0.000000000000000E+000
 atom:           17
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0 -3.686642419735912E-017 -6.867556025125222E-017
  1.634248292248230E-013
  0.000000000000000E+000  0.000000000000000E+000
 atom:           18
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0 -2.890267921472915E-017  4.010409321620240E-018
  2.899902540320909E-013
  0.000000000000000E+000  0.000000000000000E+000
 atom:           19
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0 -1.904874448841094E-016  3.118293146209890E-018
 -7.145395386487507E-013
  0.000000000000000E+000  0.000000000000000E+000
 atom:           20
 energy:           1  (-1.20000000000000,3.352849020736792E-003)
 moment           0  5.288225968822313E-018 -5.441224778983138E-018
  3.064215547965432E-013
  0.000000000000000E+000  0.000000000000000E+000
 Information on renormalization by Lloyds formula
 RENORM_LLY: Complex renormalization factor per energy:
   IE        Spin 1 (down)                     Spin 2 (up)           
    1  0.956425635391  0.956425635391
    2  0.955216380003  0.955216380003
    3  0.949223325837  0.949223325837
    4  0.930553824617  0.930553824617
    5  0.871360098270  0.871360098270
    6  0.488679571023  0.488679571023
    7  1.620899895830  1.620899895830
    8  0.998964765764  0.998964765764
    9  0.998940448891  0.998940448891
   10  0.998895237775  0.998895237775
   11  0.998826854896  0.998826854896
   12  0.998732406822  0.998732406822
   13  0.998608822096  0.998608822096
   14  0.998453043447  0.998453043447
   15  0.998262226587  0.998262226587
   16  0.998033497724  0.998033497724
   17  0.997764002648  0.997764002648
   18  0.997449954653  0.997449954653
   19  0.997086578135  0.997086578135
   20  0.996666493153  0.996666493153
   21  0.996179365675  0.996179365675
   22  0.995610073106  0.995610073106
   23  0.994938420938  0.994938420938
   24  0.994139219449  0.994139219449
   25  0.993186499398  0.993186499398
   26  0.992073817102  0.992073817102
   27  0.990876797155  0.990876797155
   28  0.989854858412  0.989854858412
   29  0.989314712106  0.989314712106
   30  0.989406362780  0.989406362780
   31  0.990064493883  0.990064493883
   32  0.990675589462  0.990675589462
   33  0.991126503690  0.991126503690
   34  0.991677925324  0.991677925324
   35  0.992182453359  0.992182453359
   36  0.992482715885  0.992482715885
   37  0.992692912064  0.992692912064
   38  0.992915085301  0.992915085301
   39  0.993121760832  0.993121760832
   40  0.993276738505  0.993276738505
   41  0.993372815996  0.993372815996
   42  0.993422487351  0.993422487351
   43  0.993450102480  0.993450102480
   44  0.993477436110  0.993477436110
   45  0.993511815062  0.993511815062
   46  0.993547146407  0.993547146407
   47  0.993572081460  0.993572081460
   48  0.993592716715  0.993592716715
   49  0.993661049633  0.993661049633
   50  0.993807409894  0.993807409894
   51  0.994032260065  0.994032260065
   52  0.994264555946  0.994264555946
   53  0.994446885645  0.994446885645
   54  1.015076813657  1.015076813657
   55  1.015188519767  1.015188519767
   56  1.015303972831  1.015303972831
   57  1.015400669666  1.015400669666
   58  1.015415866697  1.015415866697
   59  1.015178984675  1.015178984675
   60  1.014185656270  1.014185656270
 RENORM_LLY: renormalization factor per atom:
  IAT       Spin down         Spin up
    1  0.100000000E+01  0.100000000E+01
    2  0.100000000E+01  0.100000000E+01
    3  0.100000000E+01  0.100000000E+01
    4  0.100000000E+01  0.100000000E+01
    5  0.100000000E+01  0.100000000E+01
    6  0.100000000E+01  0.100000000E+01
    7  0.100000000E+01  0.100000000E+01
    8  0.100000000E+01  0.100000000E+01
    9  0.100000000E+01  0.100000000E+01
   10  0.100000000E+01  0.100000000E+01
   11  0.980953865E+00  0.980953865E+00
   12  0.100000000E+01  0.100000000E+01
   13  0.100536466E+01  0.100536466E+01
   14  0.100000000E+01  0.100000000E+01
   15  0.982196102E+00  0.982196102E+00
   16  0.100000000E+01  0.100000000E+01
   17  0.100587026E+01  0.100587026E+01
   18  0.100000000E+01  0.100000000E+01
   19  0.980823094E+00  0.980823094E+00
   20  0.100000000E+01  0.100000000E+01
   21  0.981058031E+00  0.981058031E+00
   22  0.100000000E+01  0.100000000E+01
   23  0.100683790E+01  0.100683790E+01
   24  0.100000000E+01  0.100000000E+01
   25  0.982360552E+00  0.982360552E+00
   26  0.100000000E+01  0.100000000E+01
   27  0.100709857E+01  0.100709857E+01
   28  0.100000000E+01  0.100000000E+01
   29  0.981052301E+00  0.981052301E+00
   30  0.100000000E+01  0.100000000E+01
   31  0.981198326E+00  0.981198326E+00
   32  0.100000000E+01  0.100000000E+01
   33  0.100765171E+01  0.100765171E+01
   34  0.100000000E+01  0.100000000E+01
   35  0.982498883E+00  0.982498883E+00
   36  0.100000000E+01  0.100000000E+01
   37  0.100774325E+01  0.100774325E+01
   38  0.100000000E+01  0.100000000E+01
   39  0.981196894E+00  0.981196894E+00
   40  0.100000000E+01  0.100000000E+01
   41  0.981196891E+00  0.981196891E+00
   42  0.100000000E+01  0.100000000E+01
   43  0.100774323E+01  0.100774323E+01
   44  0.100000000E+01  0.100000000E+01
   45  0.982498881E+00  0.982498881E+00
   46  0.100000000E+01  0.100000000E+01
   47  0.100765170E+01  0.100765170E+01
   48  0.100000000E+01  0.100000000E+01
   49  0.981198324E+00  0.981198324E+00
   50  0.100000000E+01  0.100000000E+01
   51  0.981052310E+00  0.981052310E+00
   52  0.100000000E+01  0.100000000E+01
   53  0.100709859E+01  0.100709859E+01
   54  0.100000000E+01  0.100000000E+01
   55  0.982360565E+00  0.982360565E+00
   56  0.100000000E+01  0.100000000E+01
   57  0.100683797E+01  0.100683797E+01
   58  0.100000000E+01  0.100000000E+01
   59  0.981058040E+00  0.981058040E+00
   60  0.100000000E+01  0.100000000E+01
   61  0.980823163E+00  0.980823163E+00
   62  0.100000000E+01  0.100000000E+01
   63  0.100587053E+01  0.100587053E+01
   64  0.100000000E+01  0.100000000E+01
   65  0.982196175E+00  0.982196175E+00
   66  0.100000000E+01  0.100000000E+01
   67  0.100536504E+01  0.100536504E+01
   68  0.100000000E+01  0.100000000E+01
   69  0.980953931E+00  0.980953931E+00
   70  0.100000000E+01  0.100000000E+01
   71  0.100000000E+01  0.100000000E+01
   72  0.100000000E+01  0.100000000E+01
   73  0.100000000E+01  0.100000000E+01
   74  0.100000000E+01  0.100000000E+01
   75  0.100000000E+01  0.100000000E+01
   76  0.100000000E+01  0.100000000E+01
   77  0.100000000E+01  0.100000000E+01
   78  0.100000000E+01  0.100000000E+01
   79  0.100000000E+01  0.100000000E+01
   80  0.100000000E+01  0.100000000E+01
 RENORM_LLY: Renormalized charge per atom:
  IAT       Spin down         Spin up
    1  0.000003201832  0.000003201832
    2  0.000003422610  0.000003422610
    3  0.000003640413  0.000003640413
    4  0.000003907713  0.000003907713
    5  0.000008906194  0.000008906194
    6  0.000013311722  0.000013311722
    7  0.000225540379  0.000225540379
    8  0.020647745912  0.020647745912
    9  0.020374258988  0.020374258988
   10  0.277580565037  0.277580565036
   11  2.250537029905  2.250537029906
   12  0.724997073285  0.724997073285
   13  1.842530816202  1.842530816201
   14  0.713557770935  0.713557770935
   15  2.298216323717  2.298216323717
   16  0.714412634061  0.714412634061
   17  1.848125581179  1.848125581179
   18  0.743233239948  0.743233239948
   19  2.263606371938  2.263606371938
   20  0.561047622109  0.561047622110
   21  2.266216846533  2.266216846533
   22  0.743389327454  0.743389327455
   23  1.848687188074  1.848687188073
   24  0.714134473693  0.714134473694
   25  2.296394363988  2.296394363988
   26  0.713913618556  0.713913618556
   27  1.849965453438  1.849965453438
   28  0.743095917484  0.743095917484
   29  2.263637590263  2.263637590263
   30  0.561188063985  0.561188063985
   31  2.265402124679  2.265402124680
   32  0.743085203643  0.743085203643
   33  1.849751537842  1.849751537843
   34  0.713839555320  0.713839555320
   35  2.296230479589  2.296230479589
   36  0.713755088080  0.713755088080
   37  1.850190622569  1.850190622568
   38  0.742973029833  0.742973029833
   39  2.264464618497  2.264464618496
   40  0.561207704630  0.561207704630
   41  2.264464583918  2.264464583918
   42  0.742973030916  0.742973030915
   43  1.850190619524  1.850190619524
   44  0.713755080778  0.713755080778
   45  2.296230502960  2.296230502960
   46  0.713839560562  0.713839560562
   47  1.849751511135  1.849751511135
   48  0.743085191311  0.743085191311
   49  2.265402106802  2.265402106803
   50  0.561188016488  0.561188016488
   51  2.263637707520  2.263637707521
   52  0.743095896769  0.743095896769
   53  1.849965376758  1.849965376761
   54  0.713913603565  0.713913603565
   55  2.296394445119  2.296394445119
   56  0.714134428626  0.714134428626
   57  1.848687280337  1.848687280336
   58  0.743389246227  0.743389246226
   59  2.266216576882  2.266216576881
   60  0.561047527966  0.561047527966
   61  2.263606837566  2.263606837566
   62  0.743233140700  0.743233140700
   63  1.848125518546  1.848125518547
   64  0.714412557025  0.714412557025
   65  2.298216418766  2.298216418768
   66  0.713557616963  0.713557616962
   67  1.842531248871  1.842531248869
   68  0.724996589904  0.724996589904
   69  2.250535407166  2.250535407166
   70  0.277578800876  0.277578800876
   71  0.020373742858  0.020373742858
   72  0.020647221557  0.020647221557
   73  0.000225519086  0.000225519086
   74  0.000013311046  0.000013311046
   75  0.000008910230  0.000008910230
   76  0.000003917306  0.000003917306
   77  0.000003761196  0.000003761196
   78  0.000003855041  0.000003855041
   79  0.000003923770  0.000003923770
   80  0.000003439827  0.000003439827
RENORM_LLY: Locally summed charge and moment: -0.846232015E+02  0.846232015E+02
RENORM_LLY: Renormalized charge and moment:   -0.840000958E+02  0.840000958E+02
RENORM_LLY: Renormalization factor of total charge  0.992636704E+00
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin    m_orb   spin dn  spin up
   ========================================================================
      1   s =  0.00000064  0.00000064    0.0000    0.0000  0.0000  0.0000
          p =  0.00000186  0.00000186    0.0000    0.0000  0.0000 -0.0000
          d =  0.00000101  0.00000101    0.0000    0.0000 -0.0000  0.0000
          f =  0.00000029  0.00000029    0.0000    0.0000 -0.0000  0.0000
          ns  -0.00000060 -0.00000060   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.00000320  0.00000320    0.0000    0.0000  0.0000 -0.0000
                           0.00000640              0.0000
   ==================================================================
      2   s =  0.00000077  0.00000077    0.0000    0.0000  0.0000  0.0000
          p =  0.00000192  0.00000192    0.0000   -0.0000  0.0000 -0.0000
          d =  0.00000109  0.00000109   -0.0000    0.0000 -0.0000  0.0000
          f =  0.00000032  0.00000032   -0.0000   -0.0000 -0.0000  0.0000
          ns  -0.00000067 -0.00000067    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.00000342  0.00000342   -0.0000   -0.0000 -0.0000  0.0000
                           0.00000685             -0.0000
   ==================================================================
      3   s =  0.00000073  0.00000073   -0.0000    0.0000  0.0000  0.0000
          p =  0.00000182  0.00000182    0.0000   -0.0000  0.0000 -0.0000
          d =  0.00000099  0.00000099    0.0000    0.0000  0.0000 -0.0000
          f =  0.00000029  0.00000029   -0.0000    0.0000 -0.0000  0.0000
          ns  -0.00000019 -0.00000019    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.00000364  0.00000364   -0.0000    0.0000  0.0000 -0.0000
                           0.00000728              0.0000
   ==================================================================
      4   s =  0.00000088  0.00000088   -0.0000    0.0000  0.0000  0.0000
          p =  0.00000197  0.00000197    0.0000    0.0000  0.0000 -0.0000
          d =  0.00000103  0.00000103    0.0000   -0.0000 -0.0000  0.0000
          f =  0.00000029  0.00000029    0.0000   -0.0000 -0.0000  0.0000
          ns  -0.00000026 -0.00000026   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.00000391  0.00000391    0.0000   -0.0000 -0.0000  0.0000
                           0.00000782              0.0000
   ==================================================================
      5   s =  0.00000195  0.00000195   -0.0000    0.0000  0.0000  0.0000
          p =  0.00000302  0.00000302   -0.0000   -0.0000  0.0000 -0.0000
          d =  0.00000169  0.00000169   -0.0000    0.0000  0.0000 -0.0000
          f =  0.00000061  0.00000061    0.0000   -0.0000  0.0000 -0.0000
          ns   0.00000165  0.00000165    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.00000891  0.00000891   -0.0000    0.0000  0.0000 -0.0000
                           0.00001781             -0.0000
   ==================================================================
      6   s =  0.00000463  0.00000463   -0.0000    0.0000  0.0000  0.0000
          p =  0.00000449  0.00000449   -0.0000   -0.0000 -0.0000  0.0000
          d =  0.00000191  0.00000191   -0.0000   -0.0000 -0.0000  0.0000
          f =  0.00000063  0.00000063   -0.0000   -0.0000 -0.0000  0.0000
          ns   0.00000165  0.00000165    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.00001331  0.00001331   -0.0000   -0.0000 -0.0000  0.0000
                           0.00002662             -0.0000
   ==================================================================
      7   s =  0.00007529  0.00007529    0.0000    0.0000  0.0000  0.0000
          p =  0.00007241  0.00007241    0.0000   -0.0000  0.0000 -0.0000
          d =  0.00003587  0.00003587    0.0000   -0.0000  0.0000 -0.0000
          f =  0.00001607  0.00001607   -0.0000    0.0000  0.0000 -0.0000
          ns   0.00002590  0.00002590    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.00022554  0.00022554    0.0000   -0.0000  0.0000 -0.0000
                           0.00045108              0.0000
   ==================================================================
      8   s =  0.00489335  0.00489335   -0.0000    0.0000  0.0000  0.0000
          p =  0.00490832  0.00490832   -0.0000   -0.0000 -0.0000  0.0000
          d =  0.00240686  0.00240686   -0.0000   -0.0000 -0.0000  0.0000
          f =  0.00086838  0.00086838   -0.0000   -0.0000  0.0000 -0.0000
          ns   0.00757083  0.00757083   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.02064775  0.02064775   -0.0000   -0.0000 -0.0000  0.0000
                           0.04129549             -0.0000
   ==================================================================
      9   s =  0.00595313  0.00595313    0.0000    0.0000  0.0000  0.0000
          p =  0.00533901  0.00533901   -0.0000   -0.0000  0.0000 -0.0000
          d =  0.00224061  0.00224061   -0.0000    0.0000 -0.0000  0.0000
          f =  0.00074733  0.00074733   -0.0000   -0.0000 -0.0000  0.0000
          ns   0.00609419  0.00609419    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.02037426  0.02037426   -0.0000    0.0000  0.0000 -0.0000
                           0.04074852             -0.0000
   ==================================================================
     10   s =  0.09777049  0.09777049   -0.0000    0.0000  0.0000  0.0000
          p =  0.11892530  0.11892530   -0.0000    0.0000  0.0001 -0.0001
          d =  0.06090362  0.06090362   -0.0000   -0.0000 -0.0015  0.0015
          f =  0.02145360  0.02145360   -0.0000    0.0000 -0.0012  0.0012
          ns  -0.02147244 -0.02147244    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.27758057  0.27758057   -0.0000   -0.0000 -0.0026  0.0026
                           0.55516113             -0.0000
   ==================================================================
     11   s =  0.84394654  0.84394654    0.0000    0.0000  0.0000  0.0000
          p =  1.40016628  1.40016628   -0.0000   -0.0000  0.0602 -0.0602
          d =  0.04301290  0.04301290    0.0000   -0.0000 -0.0006  0.0006
          f =  0.01127088  0.01127088    0.0000    0.0000 -0.0003  0.0003
          ns  -0.00416329 -0.00416329   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.29423331  2.29423331    0.0000   -0.0000  0.0593 -0.0593
                           4.58846662              0.0000
   ==================================================================
     12   s =  0.28281190  0.28281190   -0.0000    0.0000  0.0000  0.0000
          p =  0.37182357  0.37182357   -0.0000   -0.0000  0.0051 -0.0051
          d =  0.18909292  0.18909292    0.0000   -0.0000 -0.0037  0.0037
          f =  0.06399351  0.06399351    0.0000    0.0000 -0.0080  0.0080
          ns  -0.18272484 -0.18272484    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.72499707  0.72499707   -0.0000    0.0000 -0.0065  0.0065
                           1.44999415             -0.0000
   ==================================================================
     13   s =  0.84910500  0.84910500   -0.0000    0.0000  0.0000  0.0000
          p =  0.85305095  0.85305095    0.0000   -0.0000  0.0414 -0.0414
          d =  0.09904138  0.09904138   -0.0000   -0.0000  0.0020 -0.0020
          f =  0.02222871  0.02222871   -0.0000   -0.0000 -0.0005  0.0005
          ns   0.00927298  0.00927298    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  1.83269902  1.83269902   -0.0000   -0.0000  0.0429 -0.0429
                           3.66539803             -0.0000
   ==================================================================
     14   s =  0.24690774  0.24690774   -0.0000    0.0000  0.0000  0.0000
          p =  0.32499326  0.32499326    0.0000   -0.0000  0.0029 -0.0029
          d =  0.16626246  0.16626246    0.0000   -0.0000 -0.0030  0.0030
          f =  0.04885970  0.04885970    0.0000    0.0000 -0.0045  0.0045
          ns  -0.07346540 -0.07346540   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.71355777  0.71355777    0.0000    0.0000 -0.0046  0.0046
                           1.42711554              0.0000
   ==================================================================
     15   s =  0.84027772  0.84027772    0.0000    0.0000  0.0000  0.0000
          p =  1.41314332  1.41314332   -0.0000   -0.0000  0.0542 -0.0542
          d =  0.04687165  0.04687165    0.0000    0.0000 -0.0003  0.0003
          f =  0.01250745  0.01250745    0.0000    0.0000 -0.0002  0.0002
          ns   0.02707508  0.02707508    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.33987522  2.33987522    0.0000   -0.0000  0.0538 -0.0538
                           4.67975045              0.0000
   ==================================================================
     16   s =  0.24785824  0.24785824    0.0000    0.0000  0.0000  0.0000
          p =  0.32527970  0.32527970   -0.0000   -0.0000  0.0030 -0.0030
          d =  0.16611860  0.16611860    0.0000    0.0000 -0.0028  0.0028
          f =  0.04879683  0.04879683    0.0000    0.0000 -0.0045  0.0045
          ns  -0.07364074 -0.07364074    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.71441263  0.71441263    0.0000    0.0000 -0.0044  0.0044
                           1.42882527              0.0000
   ==================================================================
     17   s =  0.84721103  0.84721103    0.0000    0.0000  0.0000  0.0000
          p =  0.86156393  0.86156393   -0.0000   -0.0000  0.0428 -0.0428
          d =  0.09777853  0.09777853    0.0000   -0.0000  0.0020 -0.0020
          f =  0.02188482  0.02188482    0.0000   -0.0000 -0.0005  0.0005
          ns   0.00890162  0.00890162    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  1.83733992  1.83733992    0.0000   -0.0000  0.0444 -0.0444
                           3.67467985              0.0000
   ==================================================================
     18   s =  0.28196941  0.28196941    0.0000    0.0000  0.0000  0.0000
          p =  0.37591104  0.37591104    0.0000   -0.0000  0.0051 -0.0051
          d =  0.19500895  0.19500895    0.0000   -0.0000 -0.0035  0.0035
          f =  0.06555346  0.06555346   -0.0000   -0.0000 -0.0080  0.0080
          ns  -0.17520963 -0.17520963   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.74323324  0.74323324    0.0000   -0.0000 -0.0064  0.0064
                           1.48646648              0.0000
   ==================================================================
     19   s =  0.85057952  0.85057952   -0.0000    0.0000  0.0000  0.0000
          p =  1.38999446  1.38999446    0.0000    0.0000  0.0581 -0.0581
          d =  0.05229538  0.05229538    0.0000    0.0000 -0.0005  0.0005
          f =  0.01252847  0.01252847    0.0000    0.0000 -0.0003  0.0003
          ns   0.00246624  0.00246624    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.30786406  2.30786406   -0.0000    0.0000  0.0573 -0.0573
                           4.61572813             -0.0000
   ==================================================================
     20   s =  0.18297106  0.18297106    0.0000    0.0000  0.0000  0.0000
          p =  0.24646435  0.24646435    0.0000   -0.0000  0.0013 -0.0013
          d =  0.13045654  0.13045654    0.0000    0.0000 -0.0027  0.0027
          f =  0.04353737  0.04353737    0.0000    0.0000 -0.0028  0.0028
          ns  -0.04238170 -0.04238170   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.56104762  0.56104762    0.0000    0.0000 -0.0042  0.0042
                           1.12209524              0.0000
   ==================================================================
     21   s =  0.84965426  0.84965426   -0.0000    0.0000  0.0000  0.0000
          p =  1.39307668  1.39307668   -0.0000   -0.0000  0.0582 -0.0582
          d =  0.05191631  0.05191631    0.0000    0.0000 -0.0005  0.0005
          f =  0.01256766  0.01256766    0.0000    0.0000 -0.0003  0.0003
          ns   0.00275736  0.00275736    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.30997227  2.30997227   -0.0000   -0.0000  0.0574 -0.0574
                           4.61994454             -0.0000
   ==================================================================
     22   s =  0.28193167  0.28193167   -0.0000    0.0000  0.0000  0.0000
          p =  0.37618778  0.37618778    0.0000   -0.0000  0.0051 -0.0051
          d =  0.19484138  0.19484138    0.0000   -0.0000 -0.0034  0.0034
          f =  0.06548227  0.06548227   -0.0000    0.0000 -0.0080  0.0080
          ns  -0.17505378 -0.17505378    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.74338933  0.74338933    0.0000   -0.0000 -0.0063  0.0063
                           1.48677865              0.0000
   ==================================================================
     23   s =  0.84687461  0.84687461   -0.0000    0.0000  0.0000  0.0000
          p =  0.86037793  0.86037793    0.0000   -0.0000  0.0429 -0.0429
          d =  0.09790287  0.09790287    0.0000   -0.0000  0.0020 -0.0020
          f =  0.02191781  0.02191781   -0.0000    0.0000 -0.0005  0.0005
          ns   0.00905868  0.00905868    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  1.83613190  1.83613190   -0.0000   -0.0000  0.0444 -0.0444
                           3.67226380             -0.0000
   ==================================================================
     24   s =  0.24756348  0.24756348   -0.0000    0.0000  0.0000  0.0000
          p =  0.32530677  0.32530677    0.0000   -0.0000  0.0030 -0.0030
          d =  0.16589315  0.16589315    0.0000    0.0000 -0.0030  0.0030
          f =  0.04865371  0.04865371    0.0000    0.0000 -0.0046  0.0046
          ns  -0.07328264 -0.07328264   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.71413447  0.71413447    0.0000    0.0000 -0.0046  0.0046
                           1.42826895              0.0000
   ==================================================================
     25   s =  0.84103058  0.84103058    0.0000    0.0000  0.0000  0.0000
          p =  1.40925620  1.40925620   -0.0000   -0.0000  0.0550 -0.0550
          d =  0.04751993  0.04751993    0.0000    0.0000 -0.0003  0.0003
          f =  0.01247700  0.01247700    0.0000    0.0000 -0.0002  0.0002
          ns   0.02734515  0.02734515    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.33762885  2.33762885    0.0000   -0.0000  0.0545 -0.0545
                           4.67525769              0.0000
   ==================================================================
     26   s =  0.24726769  0.24726769    0.0000    0.0000  0.0000  0.0000
          p =  0.32538696  0.32538696    0.0000   -0.0000  0.0030 -0.0030
          d =  0.16588686  0.16588686    0.0000    0.0000 -0.0030  0.0030
          f =  0.04870375  0.04870375    0.0000    0.0000 -0.0046  0.0046
          ns  -0.07333164 -0.07333164   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.71391362  0.71391362    0.0000    0.0000 -0.0047  0.0047
                           1.42782724              0.0000
   ==================================================================
     27   s =  0.84632959  0.84632959   -0.0000    0.0000  0.0000  0.0000
          p =  0.86221564  0.86221564    0.0000   -0.0000  0.0430 -0.0430
          d =  0.09749038  0.09749038    0.0000    0.0000  0.0020 -0.0020
          f =  0.02191881  0.02191881   -0.0000   -0.0000 -0.0005  0.0005
          ns   0.00897150  0.00897150    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  1.83692591  1.83692591   -0.0000   -0.0000  0.0445 -0.0445
                           3.67385183             -0.0000
   ==================================================================
     28   s =  0.28168948  0.28168948   -0.0000    0.0000  0.0000  0.0000
          p =  0.37608685  0.37608685    0.0000   -0.0000  0.0051 -0.0051
          d =  0.19465859  0.19465859    0.0000   -0.0000 -0.0034  0.0034
          f =  0.06544951  0.06544951    0.0000    0.0000 -0.0080  0.0080
          ns  -0.17478852 -0.17478852   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.74309592  0.74309592    0.0000   -0.0000 -0.0064  0.0064
                           1.48619183              0.0000
   ==================================================================
     29   s =  0.85039104  0.85039104    0.0000    0.0000  0.0000  0.0000
          p =  1.38931664  1.38931664    0.0000   -0.0000  0.0584 -0.0584
          d =  0.05239060  0.05239060    0.0000    0.0000 -0.0005  0.0005
          f =  0.01253605  0.01253605    0.0000    0.0000 -0.0003  0.0003
          ns   0.00272237  0.00272237   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.30735669  2.30735669    0.0000   -0.0000  0.0576 -0.0576
                           4.61471338              0.0000
   ==================================================================
     30   s =  0.18321786  0.18321786    0.0000    0.0000  0.0000  0.0000
          p =  0.24629946  0.24629946    0.0000   -0.0000  0.0013 -0.0013
          d =  0.13048283  0.13048283    0.0000   -0.0000 -0.0027  0.0027
          f =  0.04346156  0.04346156    0.0000    0.0000 -0.0028  0.0028
          ns  -0.04227365 -0.04227365   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.56118806  0.56118806    0.0000   -0.0000 -0.0042  0.0042
                           1.12237613              0.0000
   ==================================================================
     31   s =  0.84980187  0.84980187   -0.0000    0.0000  0.0000  0.0000
          p =  1.39145533  1.39145533    0.0000    0.0000  0.0582 -0.0582
          d =  0.05211434  0.05211434   -0.0000    0.0000 -0.0005  0.0005
          f =  0.01254671  0.01254671   -0.0000    0.0000 -0.0003  0.0003
          ns   0.00289340  0.00289340    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.30881165  2.30881165    0.0000    0.0000  0.0574 -0.0574
                           4.61762330              0.0000
   ==================================================================
     32   s =  0.28172077  0.28172077    0.0000    0.0000  0.0000  0.0000
          p =  0.37611468  0.37611468    0.0000   -0.0000  0.0051 -0.0051
          d =  0.19458506  0.19458506   -0.0000   -0.0000 -0.0034  0.0034
          f =  0.06539855  0.06539855    0.0000   -0.0000 -0.0080  0.0080
          ns  -0.17473386 -0.17473386   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.74308520  0.74308520    0.0000   -0.0000 -0.0063  0.0063
                           1.48617041              0.0000
   ==================================================================
     33   s =  0.84646103  0.84646103    0.0000    0.0000  0.0000  0.0000
          p =  0.86057046  0.86057046    0.0000   -0.0000  0.0429 -0.0429
          d =  0.09769357  0.09769357    0.0000    0.0000  0.0020 -0.0020
          f =  0.02192892  0.02192892    0.0000    0.0000 -0.0005  0.0005
          ns   0.00905127  0.00905127   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  1.83570525  1.83570525    0.0000   -0.0000  0.0444 -0.0444
                           3.67141049              0.0000
   ==================================================================
     34   s =  0.24742897  0.24742897    0.0000    0.0000  0.0000  0.0000
          p =  0.32521905  0.32521905   -0.0000   -0.0000  0.0030 -0.0030
          d =  0.16578260  0.16578260   -0.0000    0.0000 -0.0030  0.0030
          f =  0.04861499  0.04861499    0.0000    0.0000 -0.0046  0.0046
          ns  -0.07320605 -0.07320605    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.71383956  0.71383956   -0.0000    0.0000 -0.0046  0.0046
                           1.42767911             -0.0000
   ==================================================================
     35   s =  0.84099535  0.84099535    0.0000    0.0000  0.0000  0.0000
          p =  1.40860684  1.40860684   -0.0000   -0.0000  0.0552 -0.0552
          d =  0.04757906  0.04757906    0.0000   -0.0000 -0.0003  0.0003
          f =  0.01247380  0.01247380    0.0000   -0.0000 -0.0002  0.0002
          ns   0.02747787  0.02747787    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.33713292  2.33713292    0.0000   -0.0000  0.0547 -0.0547
                           4.67426583             -0.0000
   ==================================================================
     36   s =  0.24731729  0.24731729   -0.0000    0.0000  0.0000  0.0000
          p =  0.32523960  0.32523960    0.0000    0.0000  0.0030 -0.0030
          d =  0.16579074  0.16579074    0.0000   -0.0000 -0.0030  0.0030
          f =  0.04862900  0.04862900   -0.0000    0.0000 -0.0046  0.0046
          ns  -0.07322154 -0.07322154   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.71375509  0.71375509    0.0000   -0.0000 -0.0047  0.0047
                           1.42751018              0.0000
   ==================================================================
     37   s =  0.84627197  0.84627197   -0.0000    0.0000  0.0000  0.0000
          p =  0.86119537  0.86119537   -0.0000   -0.0000  0.0429 -0.0429
          d =  0.09755735  0.09755735   -0.0000   -0.0000  0.0020 -0.0020
          f =  0.02192740  0.02192740   -0.0000   -0.0000 -0.0005  0.0005
          ns   0.00902214  0.00902214    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  1.83597422  1.83597422   -0.0000   -0.0000  0.0444 -0.0444
                           3.67194844             -0.0000
   ==================================================================
     38   s =  0.28164353  0.28164353   -0.0000    0.0000  0.0000  0.0000
          p =  0.37606164  0.37606164    0.0000   -0.0000  0.0051 -0.0051
          d =  0.19452229  0.19452229    0.0000    0.0000 -0.0034  0.0034
          f =  0.06538428  0.06538428   -0.0000    0.0000 -0.0080  0.0080
          ns  -0.17463871 -0.17463871    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.74297303  0.74297303   -0.0000    0.0000 -0.0064  0.0064
                           1.48594606             -0.0000
   ==================================================================
     39   s =  0.85005493  0.85005493    0.0000    0.0000  0.0000  0.0000
          p =  1.39012602  1.39012602   -0.0000   -0.0000  0.0583 -0.0583
          d =  0.05226944  0.05226944    0.0000    0.0000 -0.0005  0.0005
          f =  0.01253821  0.01253821    0.0000   -0.0000 -0.0003  0.0003
          ns   0.00287095  0.00287095   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.30785955  2.30785955   -0.0000   -0.0000  0.0575 -0.0575
                           4.61571909             -0.0000
   ==================================================================
     40   s =  0.18327951  0.18327951   -0.0000    0.0000  0.0000  0.0000
          p =  0.24625162  0.24625162   -0.0000    0.0000  0.0013 -0.0013
          d =  0.13048361  0.13048361   -0.0000    0.0000 -0.0027  0.0027
          f =  0.04344004  0.04344004   -0.0000    0.0000 -0.0028  0.0028
          ns  -0.04224708 -0.04224708    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.56120770  0.56120770   -0.0000    0.0000 -0.0042  0.0042
                           1.12241541             -0.0000
   ==================================================================
     41   s =  0.85005494  0.85005494    0.0000    0.0000  0.0000  0.0000
          p =  1.39012598  1.39012598   -0.0000   -0.0000  0.0583 -0.0583
          d =  0.05226944  0.05226944   -0.0000    0.0000 -0.0005  0.0005
          f =  0.01253821  0.01253821   -0.0000   -0.0000 -0.0003  0.0003
          ns   0.00287095  0.00287095    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.30785952  2.30785952    0.0000   -0.0000  0.0575 -0.0575
                           4.61571903             -0.0000
   ==================================================================
     42   s =  0.28164353  0.28164353   -0.0000    0.0000  0.0000  0.0000
          p =  0.37606164  0.37606164   -0.0000    0.0000  0.0051 -0.0051
          d =  0.19452230  0.19452230   -0.0000    0.0000 -0.0034  0.0034
          f =  0.06538428  0.06538428    0.0000    0.0000 -0.0080  0.0080
          ns  -0.17463871 -0.17463871    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.74297303  0.74297303   -0.0000    0.0000 -0.0064  0.0064
                           1.48594606             -0.0000
   ==================================================================
     43   s =  0.84627198  0.84627198    0.0000    0.0000  0.0000  0.0000
          p =  0.86119538  0.86119538    0.0000    0.0000  0.0429 -0.0429
          d =  0.09755734  0.09755734   -0.0000   -0.0000  0.0020 -0.0020
          f =  0.02192740  0.02192740   -0.0000   -0.0000 -0.0005  0.0005
          ns   0.00902214  0.00902214    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  1.83597424  1.83597424    0.0000   -0.0000  0.0444 -0.0444
                           3.67194848              0.0000
   ==================================================================
     44   s =  0.24731727  0.24731727   -0.0000    0.0000  0.0000  0.0000
          p =  0.32523961  0.32523961   -0.0000    0.0000  0.0030 -0.0030
          d =  0.16579074  0.16579074   -0.0000   -0.0000 -0.0030  0.0030
          f =  0.04862900  0.04862900    0.0000   -0.0000 -0.0046  0.0046
          ns  -0.07322154 -0.07322154   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.71375508  0.71375508   -0.0000   -0.0000 -0.0047  0.0047
                           1.42751016             -0.0000
   ==================================================================
     45   s =  0.84099534  0.84099534   -0.0000    0.0000  0.0000  0.0000
          p =  1.40860689  1.40860689    0.0000    0.0000  0.0552 -0.0552
          d =  0.04757905  0.04757905   -0.0000   -0.0000 -0.0003  0.0003
          f =  0.01247380  0.01247380   -0.0000   -0.0000 -0.0002  0.0002
          ns   0.02747787  0.02747787   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.33713294  2.33713294    0.0000    0.0000  0.0547 -0.0547
                           4.67426589              0.0000
   ==================================================================
     46   s =  0.24742898  0.24742898    0.0000    0.0000  0.0000  0.0000
          p =  0.32521905  0.32521905   -0.0000    0.0000  0.0030 -0.0030
          d =  0.16578261  0.16578261   -0.0000   -0.0000 -0.0030  0.0030
          f =  0.04861498  0.04861498    0.0000   -0.0000 -0.0046  0.0046
          ns  -0.07320606 -0.07320606    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.71383956  0.71383956   -0.0000   -0.0000 -0.0046  0.0046
                           1.42767912             -0.0000
   ==================================================================
     47   s =  0.84646104  0.84646104    0.0000    0.0000  0.0000  0.0000
          p =  0.86057043  0.86057043   -0.0000    0.0000  0.0429 -0.0429
          d =  0.09769358  0.09769358    0.0000    0.0000  0.0020 -0.0020
          f =  0.02192892  0.02192892   -0.0000    0.0000 -0.0005  0.0005
          ns   0.00905127  0.00905127   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  1.83570524  1.83570524    0.0000    0.0000  0.0444 -0.0444
                           3.67141048              0.0000
   ==================================================================
     48   s =  0.28172079  0.28172079    0.0000    0.0000  0.0000  0.0000
          p =  0.37611464  0.37611464   -0.0000    0.0000  0.0051 -0.0051
          d =  0.19458508  0.19458508   -0.0000    0.0000 -0.0034  0.0034
          f =  0.06539855  0.06539855   -0.0000   -0.0000 -0.0080  0.0080
          ns  -0.17473387 -0.17473387    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.74308519  0.74308519   -0.0000   -0.0000 -0.0063  0.0063
                           1.48617038             -0.0000
   ==================================================================
     49   s =  0.84980188  0.84980188    0.0000    0.0000  0.0000  0.0000
          p =  1.39145533  1.39145533    0.0000    0.0000  0.0582 -0.0582
          d =  0.05211433  0.05211433   -0.0000   -0.0000 -0.0005  0.0005
          f =  0.01254671  0.01254671   -0.0000    0.0000 -0.0003  0.0003
          ns   0.00289338  0.00289338   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.30881163  2.30881163    0.0000    0.0000  0.0574 -0.0574
                           4.61762327              0.0000
   ==================================================================
     50   s =  0.18321781  0.18321781    0.0000    0.0000  0.0000  0.0000
          p =  0.24629947  0.24629947    0.0000    0.0000  0.0013 -0.0013
          d =  0.13048283  0.13048283    0.0000   -0.0000 -0.0027  0.0027
          f =  0.04346157  0.04346157    0.0000   -0.0000 -0.0028  0.0028
          ns  -0.04227366 -0.04227366   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.56118802  0.56118802    0.0000   -0.0000 -0.0042  0.0042
                           1.12237603              0.0000
   ==================================================================
     51   s =  0.85039100  0.85039100   -0.0000    0.0000  0.0000  0.0000
          p =  1.38931682  1.38931682    0.0000    0.0000  0.0584 -0.0584
          d =  0.05239055  0.05239055   -0.0000    0.0000 -0.0005  0.0005
          f =  0.01253605  0.01253605   -0.0000   -0.0000 -0.0003  0.0003
          ns   0.00272236  0.00272236    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.30735679  2.30735679    0.0000    0.0000  0.0576 -0.0576
                           4.61471358              0.0000
   ==================================================================
     52   s =  0.28168951  0.28168951    0.0000    0.0000  0.0000  0.0000
          p =  0.37608680  0.37608680   -0.0000    0.0000  0.0051 -0.0051
          d =  0.19465862  0.19465862   -0.0000    0.0000 -0.0034  0.0034
          f =  0.06544950  0.06544950    0.0000   -0.0000 -0.0080  0.0080
          ns  -0.17478852 -0.17478852   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.74309590  0.74309590   -0.0000   -0.0000 -0.0064  0.0064
                           1.48619179             -0.0000
   ==================================================================
     53   s =  0.84632964  0.84632964    0.0000    0.0000  0.0000  0.0000
          p =  0.86221542  0.86221542   -0.0000    0.0000  0.0430 -0.0430
          d =  0.09749041  0.09749041    0.0000    0.0000  0.0020 -0.0020
          f =  0.02191881  0.02191881    0.0000   -0.0000 -0.0005  0.0005
          ns   0.00897151  0.00897151   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  1.83692579  1.83692579    0.0000    0.0000  0.0445 -0.0445
                           3.67385159              0.0000
   ==================================================================
     54   s =  0.24726769  0.24726769    0.0000    0.0000  0.0000  0.0000
          p =  0.32538697  0.32538697   -0.0000    0.0000  0.0030 -0.0030
          d =  0.16588685  0.16588685   -0.0000    0.0000 -0.0030  0.0030
          f =  0.04870374  0.04870374    0.0000   -0.0000 -0.0046  0.0046
          ns  -0.07333165 -0.07333165    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.71391360  0.71391360   -0.0000   -0.0000 -0.0047  0.0047
                           1.42782721             -0.0000
   ==================================================================
     55   s =  0.84103053  0.84103053   -0.0000    0.0000  0.0000  0.0000
          p =  1.40925633  1.40925633    0.0000    0.0000  0.0550 -0.0550
          d =  0.04751989  0.04751989   -0.0000   -0.0000 -0.0003  0.0003
          f =  0.01247700  0.01247700   -0.0000    0.0000 -0.0002  0.0002
          ns   0.02734515  0.02734515   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.33762890  2.33762890   -0.0000    0.0000  0.0545 -0.0545
                           4.67525780             -0.0000
   ==================================================================
     56   s =  0.24756345  0.24756345   -0.0000    0.0000  0.0000  0.0000
          p =  0.32530677  0.32530677    0.0000    0.0000  0.0030 -0.0030
          d =  0.16589316  0.16589316    0.0000   -0.0000 -0.0030  0.0030
          f =  0.04865371  0.04865371   -0.0000   -0.0000 -0.0046  0.0046
          ns  -0.07328265 -0.07328265   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.71413443  0.71413443   -0.0000   -0.0000 -0.0046  0.0046
                           1.42826886             -0.0000
   ==================================================================
     57   s =  0.84687459  0.84687459   -0.0000    0.0000  0.0000  0.0000
          p =  0.86037794  0.86037794   -0.0000    0.0000  0.0429 -0.0429
          d =  0.09790286  0.09790286   -0.0000    0.0000  0.0020 -0.0020
          f =  0.02191781  0.02191781   -0.0000    0.0000 -0.0005  0.0005
          ns   0.00905867  0.00905867   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  1.83613187  1.83613187   -0.0000    0.0000  0.0444 -0.0444
                           3.67226374             -0.0000
   ==================================================================
     58   s =  0.28193167  0.28193167   -0.0000    0.0000  0.0000  0.0000
          p =  0.37618768  0.37618768    0.0000    0.0000  0.0051 -0.0051
          d =  0.19484139  0.19484139    0.0000    0.0000 -0.0034  0.0034
          f =  0.06548225  0.06548225   -0.0000    0.0000 -0.0080  0.0080
          ns  -0.17505375 -0.17505375    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.74338925  0.74338925   -0.0000    0.0000 -0.0063  0.0063
                           1.48677849             -0.0000
   ==================================================================
     59   s =  0.84965433  0.84965433   -0.0000    0.0000  0.0000  0.0000
          p =  1.39307633  1.39307633   -0.0000   -0.0000  0.0582 -0.0582
          d =  0.05191632  0.05191632    0.0000   -0.0000 -0.0005  0.0005
          f =  0.01256766  0.01256766   -0.0000   -0.0000 -0.0003  0.0003
          ns   0.00275734  0.00275734    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.30997197  2.30997197   -0.0000   -0.0000  0.0574 -0.0574
                           4.61994395             -0.0000
   ==================================================================
     60   s =  0.18297097  0.18297097   -0.0000    0.0000  0.0000  0.0000
          p =  0.24646436  0.24646436   -0.0000    0.0000  0.0013 -0.0013
          d =  0.13045653  0.13045653   -0.0000   -0.0000 -0.0027  0.0027
          f =  0.04353738  0.04353738   -0.0000   -0.0000 -0.0028  0.0028
          ns  -0.04238171 -0.04238171    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.56104753  0.56104753   -0.0000    0.0000 -0.0042  0.0042
                           1.12209506             -0.0000
   ==================================================================
     61   s =  0.85057935  0.85057935    0.0000    0.0000  0.0000  0.0000
          p =  1.38999502  1.38999502    0.0000    0.0000  0.0581 -0.0581
          d =  0.05229526  0.05229526   -0.0000   -0.0000 -0.0005  0.0005
          f =  0.01252847  0.01252847   -0.0000   -0.0000 -0.0003  0.0003
          ns   0.00246628  0.00246628   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.30786438  2.30786438    0.0000    0.0000  0.0573 -0.0573
                           4.61572875              0.0000
   ==================================================================
     62   s =  0.28196942  0.28196942    0.0000    0.0000  0.0000  0.0000
          p =  0.37591093  0.37591093   -0.0000    0.0000  0.0051 -0.0051
          d =  0.19500894  0.19500894   -0.0000    0.0000 -0.0035  0.0035
          f =  0.06555343  0.06555343    0.0000   -0.0000 -0.0080  0.0080
          ns  -0.17520958 -0.17520958   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.74323314  0.74323314   -0.0000    0.0000 -0.0064  0.0064
                           1.48646628             -0.0000
   ==================================================================
     63   s =  0.84721111  0.84721111    0.0000    0.0000  0.0000  0.0000
          p =  0.86156317  0.86156317   -0.0000    0.0000  0.0428 -0.0428
          d =  0.09777861  0.09777861    0.0000   -0.0000  0.0020 -0.0020
          f =  0.02188483  0.02188483   -0.0000    0.0000 -0.0005  0.0005
          ns   0.00890165  0.00890165    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  1.83733936  1.83733936    0.0000    0.0000  0.0444 -0.0444
                           3.67467873              0.0000
   ==================================================================
     64   s =  0.24785826  0.24785826   -0.0000    0.0000  0.0000  0.0000
          p =  0.32527964  0.32527964    0.0000   -0.0000  0.0030 -0.0030
          d =  0.16611856  0.16611856   -0.0000   -0.0000 -0.0028  0.0028
          f =  0.04879680  0.04879680    0.0000   -0.0000 -0.0045  0.0045
          ns  -0.07364070 -0.07364070   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.71441256  0.71441256   -0.0000   -0.0000 -0.0044  0.0044
                           1.42882511             -0.0000
   ==================================================================
     65   s =  0.84027762  0.84027762   -0.0000    0.0000  0.0000  0.0000
          p =  1.41314335  1.41314335    0.0000    0.0000  0.0542 -0.0542
          d =  0.04687160  0.04687160   -0.0000    0.0000 -0.0003  0.0003
          f =  0.01250746  0.01250746   -0.0000   -0.0000 -0.0002  0.0002
          ns   0.02707513  0.02707513   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.33987515  2.33987515    0.0000    0.0000  0.0538 -0.0538
                           4.67975029              0.0000
   ==================================================================
     66   s =  0.24690761  0.24690761   -0.0000    0.0000  0.0000  0.0000
          p =  0.32499326  0.32499326   -0.0000    0.0000  0.0029 -0.0029
          d =  0.16626243  0.16626243    0.0000   -0.0000 -0.0030  0.0030
          f =  0.04885969  0.04885969   -0.0000   -0.0000 -0.0045  0.0045
          ns  -0.07346537 -0.07346537   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.71355762  0.71355762   -0.0000   -0.0000 -0.0046  0.0046
                           1.42711523             -0.0000
   ==================================================================
     67   s =  0.84910482  0.84910482    0.0000    0.0000  0.0000  0.0000
          p =  0.85305095  0.85305095   -0.0000    0.0000  0.0414 -0.0414
          d =  0.09904130  0.09904130   -0.0000    0.0000  0.0020 -0.0020
          f =  0.02222871  0.02222871    0.0000   -0.0000 -0.0005  0.0005
          ns   0.00927297  0.00927297    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  1.83269875  1.83269875   -0.0000    0.0000  0.0429 -0.0429
                           3.66539749             -0.0000
   ==================================================================
     68   s =  0.28281181  0.28281181    0.0000    0.0000  0.0000  0.0000
          p =  0.37182330  0.37182330    0.0000   -0.0000  0.0051 -0.0051
          d =  0.18909275  0.18909275   -0.0000    0.0000 -0.0037  0.0037
          f =  0.06399344  0.06399344   -0.0000   -0.0000 -0.0080  0.0080
          ns  -0.18272472 -0.18272472   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.72499659  0.72499659    0.0000    0.0000 -0.0065  0.0065
                           1.44999318              0.0000
   ==================================================================
     69   s =  0.84394674  0.84394674   -0.0000    0.0000  0.0000  0.0000
          p =  1.40016446  1.40016446    0.0000    0.0000  0.0602 -0.0602
          d =  0.04301289  0.04301289   -0.0000    0.0000 -0.0006  0.0006
          f =  0.01127087  0.01127087   -0.0000   -0.0000 -0.0003  0.0003
          ns  -0.00416347 -0.00416347    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.29423150  2.29423150   -0.0000    0.0000  0.0593 -0.0593
                           4.58846300             -0.0000
   ==================================================================
     70   s =  0.09776948  0.09776948    0.0000    0.0000  0.0000  0.0000
          p =  0.11892474  0.11892474    0.0000   -0.0000  0.0001 -0.0001
          d =  0.06090349  0.06090349    0.0000    0.0000 -0.0015  0.0015
          f =  0.02145357  0.02145357    0.0000   -0.0000 -0.0012  0.0012
          ns  -0.02147248 -0.02147248   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.27757880  0.27757880    0.0000   -0.0000 -0.0026  0.0026
                           0.55515760              0.0000
   ==================================================================
     71   s =  0.00595287  0.00595287    0.0000    0.0000  0.0000  0.0000
          p =  0.00533887  0.00533887    0.0000    0.0000  0.0000 -0.0000
          d =  0.00224057  0.00224057   -0.0000   -0.0000 -0.0000  0.0000
          f =  0.00074732  0.00074732   -0.0000   -0.0000 -0.0000  0.0000
          ns   0.00609411  0.00609411    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.02037374  0.02037374    0.0000   -0.0000  0.0000 -0.0000
                           0.04074749              0.0000
   ==================================================================
     72   s =  0.00489312  0.00489312    0.0000    0.0000  0.0000  0.0000
          p =  0.00490819  0.00490819    0.0000    0.0000 -0.0000  0.0000
          d =  0.00240683  0.00240683    0.0000    0.0000 -0.0000  0.0000
          f =  0.00086838  0.00086838    0.0000    0.0000  0.0000 -0.0000
          ns   0.00757071  0.00757071    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.02064722  0.02064722    0.0000    0.0000 -0.0000  0.0000
                           0.04129444              0.0000
   ==================================================================
     73   s =  0.00007528  0.00007528    0.0000    0.0000  0.0000  0.0000
          p =  0.00007241  0.00007241   -0.0000    0.0000  0.0000 -0.0000
          d =  0.00003586  0.00003586    0.0000   -0.0000  0.0000 -0.0000
          f =  0.00001607  0.00001607   -0.0000   -0.0000  0.0000 -0.0000
          ns   0.00002590  0.00002590    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.00022552  0.00022552   -0.0000   -0.0000  0.0000 -0.0000
                           0.00045104             -0.0000
   ==================================================================
     74   s =  0.00000463  0.00000463    0.0000    0.0000  0.0000  0.0000
          p =  0.00000449  0.00000449   -0.0000    0.0000 -0.0000  0.0000
          d =  0.00000191  0.00000191   -0.0000    0.0000 -0.0000  0.0000
          f =  0.00000063  0.00000063   -0.0000   -0.0000 -0.0000  0.0000
          ns   0.00000165  0.00000165    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.00001331  0.00001331   -0.0000    0.0000 -0.0000  0.0000
                           0.00002662              0.0000
   ==================================================================
     75   s =  0.00000195  0.00000195    0.0000    0.0000  0.0000  0.0000
          p =  0.00000302  0.00000302   -0.0000    0.0000  0.0000 -0.0000
          d =  0.00000169  0.00000169    0.0000    0.0000  0.0000 -0.0000
          f =  0.00000061  0.00000061   -0.0000    0.0000  0.0000 -0.0000
          ns   0.00000165  0.00000165   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.00000891  0.00000891    0.0000    0.0000  0.0000 -0.0000
                           0.00001782              0.0000
   ==================================================================
     76   s =  0.00000089  0.00000089   -0.0000    0.0000  0.0000  0.0000
          p =  0.00000196  0.00000196   -0.0000    0.0000  0.0000 -0.0000
          d =  0.00000103  0.00000103   -0.0000   -0.0000 -0.0000  0.0000
          f =  0.00000029  0.00000029   -0.0000    0.0000 -0.0000  0.0000
          ns  -0.00000026 -0.00000026    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.00000392  0.00000392   -0.0000   -0.0000 -0.0000  0.0000
                           0.00000783             -0.0000
   ==================================================================
     77   s =  0.00000079  0.00000079    0.0000    0.0000  0.0000  0.0000
          p =  0.00000185  0.00000185    0.0000   -0.0000  0.0000 -0.0000
          d =  0.00000101  0.00000101    0.0000    0.0000  0.0000 -0.0000
          f =  0.00000029  0.00000029    0.0000   -0.0000 -0.0000  0.0000
          ns  -0.00000018 -0.00000018   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.00000376  0.00000376    0.0000    0.0000  0.0000 -0.0000
                           0.00000752              0.0000
   ==================================================================
     78   s =  0.00000100  0.00000100   -0.0000    0.0000  0.0000  0.0000
          p =  0.00000202  0.00000202   -0.0000   -0.0000  0.0000 -0.0000
          d =  0.00000113  0.00000113   -0.0000   -0.0000 -0.0000  0.0000
          f =  0.00000034  0.00000034   -0.0000   -0.0000 -0.0000  0.0000
          ns  -0.00000062 -0.00000062    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.00000386  0.00000386   -0.0000   -0.0000 -0.0000  0.0000
                           0.00000771             -0.0000
   ==================================================================
     79   s =  0.00000111  0.00000111   -0.0000    0.0000  0.0000  0.0000
          p =  0.00000191  0.00000191   -0.0000    0.0000  0.0000 -0.0000
          d =  0.00000113  0.00000113   -0.0000   -0.0000 -0.0000  0.0000
          f =  0.00000033  0.00000033   -0.0000   -0.0000  0.0000 -0.0000
          ns  -0.00000054 -0.00000054    0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.00000392  0.00000392   -0.0000   -0.0000  0.0000 -0.0000
                           0.00000785             -0.0000
   ==================================================================
     80   s =  0.00000076  0.00000076   -0.0000    0.0000  0.0000  0.0000
          p =  0.00000154  0.00000154    0.0000    0.0000  0.0000 -0.0000
          d =  0.00000096  0.00000096    0.0000    0.0000 -0.0000  0.0000
          f =  0.00000026  0.00000026    0.0000    0.0000 -0.0000  0.0000
          ns  -0.00000008 -0.00000008   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.00000344  0.00000344    0.0000    0.0000 -0.0000  0.0000
                           0.00000688              0.0000
 
##############################################################################
 
 Sum of valence charges of atoms (local summation)   169.246402972017     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   52.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   51.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   52.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   51.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   52.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   52.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   51.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   52.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   51.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   52.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   52.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   51.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   52.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   51.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   52.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   52.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   51.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   52.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   51.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   52.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   52.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   51.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   52.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   51.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   52.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   52.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   51.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   52.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   51.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   52.000000         core charge =    46.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  18 OUT OF 500 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell =  0.000006
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    2 charge in wigner seitz cell =  0.000007
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom    3 charge in wigner seitz cell =  0.000007
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    4 charge in wigner seitz cell =  0.000008
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    5 charge in wigner seitz cell =  0.000018
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom    6 charge in wigner seitz cell =  0.000027
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom    7 charge in wigner seitz cell =  0.000451
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    8 charge in wigner seitz cell =  0.041295
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom    9 charge in wigner seitz cell =  0.040748
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   10 charge in wigner seitz cell =  0.555161
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   11 charge in wigner seitz cell = 50.501071
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   12 charge in wigner seitz cell =  1.449991
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   13 charge in wigner seitz cell = 49.685058
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   14 charge in wigner seitz cell =  1.427111
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   15 charge in wigner seitz cell = 50.596430
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   16 charge in wigner seitz cell =  1.428820
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   17 charge in wigner seitz cell = 49.696248
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   18 charge in wigner seitz cell =  1.486463
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   19 charge in wigner seitz cell = 50.527210
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   20 charge in wigner seitz cell =  1.122094
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   21 charge in wigner seitz cell = 50.532431
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   22 charge in wigner seitz cell =  1.486775
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   23 charge in wigner seitz cell = 49.697371
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   24 charge in wigner seitz cell =  1.428264
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   25 charge in wigner seitz cell = 50.592786
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   26 charge in wigner seitz cell =  1.427822
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   27 charge in wigner seitz cell = 49.699928
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   28 charge in wigner seitz cell =  1.486189
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   29 charge in wigner seitz cell = 50.527272
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   30 charge in wigner seitz cell =  1.122375
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   31 charge in wigner seitz cell = 50.530801
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   32 charge in wigner seitz cell =  1.486167
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   33 charge in wigner seitz cell = 49.699500
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   34 charge in wigner seitz cell =  1.427674
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   35 charge in wigner seitz cell = 50.592458
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   36 charge in wigner seitz cell =  1.427505
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   37 charge in wigner seitz cell = 49.700378
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   38 charge in wigner seitz cell =  1.485943
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   39 charge in wigner seitz cell = 50.528926
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   40 charge in wigner seitz cell =  1.122414
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   41 charge in wigner seitz cell = 50.528926
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   42 charge in wigner seitz cell =  1.485943
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   43 charge in wigner seitz cell = 49.700378
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   44 charge in wigner seitz cell =  1.427505
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   45 charge in wigner seitz cell = 50.592458
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   46 charge in wigner seitz cell =  1.427674
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   47 charge in wigner seitz cell = 49.699500
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   48 charge in wigner seitz cell =  1.486167
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   49 charge in wigner seitz cell = 50.530801
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   50 charge in wigner seitz cell =  1.122375
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   51 charge in wigner seitz cell = 50.527272
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   52 charge in wigner seitz cell =  1.486189
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   53 charge in wigner seitz cell = 49.699928
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   54 charge in wigner seitz cell =  1.427822
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   55 charge in wigner seitz cell = 50.592786
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   56 charge in wigner seitz cell =  1.428264
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   57 charge in wigner seitz cell = 49.697371
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   58 charge in wigner seitz cell =  1.486775
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   59 charge in wigner seitz cell = 50.532430
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   60 charge in wigner seitz cell =  1.122094
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   61 charge in wigner seitz cell = 50.527211
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   62 charge in wigner seitz cell =  1.486463
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   63 charge in wigner seitz cell = 49.696248
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   64 charge in wigner seitz cell =  1.428820
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   65 charge in wigner seitz cell = 50.596430
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   66 charge in wigner seitz cell =  1.427110
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   67 charge in wigner seitz cell = 49.685059
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   68 charge in wigner seitz cell =  1.449990
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   69 charge in wigner seitz cell = 50.501068
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   70 charge in wigner seitz cell =  0.555157
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   71 charge in wigner seitz cell =  0.040747
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   72 charge in wigner seitz cell =  0.041294
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   73 charge in wigner seitz cell =  0.000451
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   74 charge in wigner seitz cell =  0.000027
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   75 charge in wigner seitz cell =  0.000018
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   76 charge in wigner seitz cell =  0.000008
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   77 charge in wigner seitz cell =  0.000008
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   78 charge in wigner seitz cell =  0.000008
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   79 charge in wigner seitz cell =  0.000008
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom   80 charge in wigner seitz cell =  0.000007
       spin moment in wigner seitz cell =  0.000000
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.000001
                    TOTAL mag. moment in unit cell =    -0.000000
 
                old E Fermi   0.7499146302 Delta E_F =  -0.73517501E-08
                new E FERMI   0.7499146376  DOS(E_F) =     1.297590
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

===============================================================================
                          INTERFACE MADELUNG POTENTIALS 

                ATOM   Delta_Q     MONOPOLE       DIPOLE
               ---------------------------------------------
                  1    0.000006 -5.414430D-05  1.521106D-06
                  2    0.000007 -5.789382D-05  2.356280D-06
                  3    0.000007 -7.243580D-05  4.644289D-06
                  4    0.000008 -9.636959D-05  7.037892D-06
                  5    0.000018 -1.272111D-04  1.052721D-05
                  6    0.000027 -1.732995D-04  1.856488D-05
                  7    0.000451 -6.768613D-04  1.493999D-04
                  8    0.041295 -3.337744D-02  6.962243D-03
                  9    0.040748 -3.295135D-02  5.234881D-03
                 10    0.555161 -4.878058D-01  5.781152D-02
                 11   -1.498929  7.670194D-01  2.444622D-02
                 12    1.449991 -1.388094D+00  1.724990D-02
                 13   -1.314942  5.883117D-01 -1.155891D-02
                 14    1.427111 -1.319913D+00 -5.171385D-03
                 15   -1.403570  7.291118D-01 -1.777743D-04
                 16    1.428820 -1.320719D+00  5.299377D-03
                 17   -1.303752  5.808960D-01  1.234078D-02
                 18    1.486463 -1.417644D+00 -1.073013D-02
                 19   -1.472790  7.447030D-01 -2.014632D-02
                 20    1.122094 -9.775896D-01 -5.014765D-04
                 21   -1.467569  7.452267D-01  1.961402D-02
                 22    1.486775 -1.413300D+00  1.040618D-02
                 23   -1.302629  5.850561D-01 -1.237095D-02
                 24    1.428264 -1.315640D+00 -5.290318D-03
                 25   -1.407214  7.364444D-01 -4.016370D-05
                 26    1.427822 -1.314998D+00  5.162004D-03
                 27   -1.300072  5.841338D-01  1.223842D-02
                 28    1.486189 -1.411819D+00 -1.061800D-02
                 29   -1.472728  7.500405D-01 -2.000599D-02
                 30    1.122375 -9.731965D-01 -2.993666D-04
                 31   -1.469199  7.500875D-01  1.970266D-02
                 32    1.486167 -1.409166D+00  1.043030D-02
                 33   -1.300500  5.873464D-01 -1.233612D-02
                 34    1.427674 -1.311771D+00 -5.219319D-03
                 35   -1.407542  7.399683D-01 -1.263275D-05
                 36    1.427505 -1.311540D+00  5.173863D-03
                 37   -1.299622  5.870375D-01  1.228450D-02
                 38    1.485943 -1.408618D+00 -1.051216D-02
                 39   -1.471074  7.518412D-01 -1.984967D-02
                 40    1.122414 -9.715095D-01  4.712841D-09
                 41   -1.471074  7.518412D-01  1.984967D-02
                 42    1.485943 -1.408618D+00  1.051216D-02
                 43   -1.299622  5.870374D-01 -1.228450D-02
                 44    1.427505 -1.311540D+00 -5.173864D-03
                 45   -1.407542  7.399682D-01  1.263405D-05
                 46    1.427674 -1.311771D+00  5.219322D-03
                 47   -1.300500  5.873463D-01  1.233612D-02
                 48    1.486167 -1.409166D+00 -1.043031D-02
                 49   -1.469199  7.500875D-01 -1.970267D-02
                 50    1.122375 -9.731964D-01  2.993440D-04
                 51   -1.472728  7.500405D-01  2.000598D-02
                 52    1.486189 -1.411819D+00  1.061799D-02
                 53   -1.300072  5.841340D-01 -1.223843D-02
                 54    1.427822 -1.314998D+00 -5.162018D-03
                 55   -1.407214  7.364445D-01  4.015944D-05
                 56    1.428264 -1.315640D+00  5.290313D-03
                 57   -1.302629  5.850563D-01  1.237094D-02
                 58    1.486775 -1.413300D+00 -1.040621D-02
                 59   -1.467570  7.452274D-01 -1.961407D-02
                 60    1.122094 -9.775887D-01  5.013561D-04
                 61   -1.472789  7.447036D-01  2.014625D-02
                 62    1.486463 -1.417642D+00  1.073008D-02
                 63   -1.303752  5.808975D-01 -1.234081D-02
                 64    1.428820 -1.320718D+00 -5.299403D-03
                 65   -1.403570  7.291133D-01  1.777568D-04
                 66    1.427110 -1.319911D+00  5.171350D-03
                 67   -1.314941  5.883130D-01  1.155887D-02
                 68    1.449990 -1.388092D+00 -1.725005D-02
                 69   -1.498932  7.670239D-01 -2.444659D-02
                 70    0.555157 -4.877971D-01 -5.781294D-02
                 71    0.040747 -3.293521D-02 -5.237239D-03
                 72    0.041294 -3.335708D-02 -6.964769D-03
                 73    0.000451 -6.465035D-04 -1.520269D-04
                 74    0.000027 -1.322489D-04 -2.120420D-05
                 75    0.000018 -7.847320D-05 -1.316613D-05
                 76    0.000008 -3.995172D-05 -9.671803D-06
                 77    0.000008 -5.423439D-06 -7.272166D-06
                 78    0.000008  1.891141D-05 -4.731273D-06
                 79    0.000008  2.625671D-05 -3.639484D-06
                 80    0.000007  3.817456D-05 -1.273062D-06
               ---------------------------------------------

===============================================================================
 in espcb:           1           0          21          11
 in espcb:           2           0          21          11
 in espcb:           3           0          21          11
 in espcb:           4           0          21          11
 in espcb:           5           1          21          11
 in espcb:           6           1          21          11
 in espcb:           7           1          21          11
 in espcb:           8           2          21          11
 in espcb:           9           2          21          11
 in espcb:           1           0          22          11
 in espcb:           2           0          22          11
 in espcb:           3           0          22          11
 in espcb:           4           0          22          11
 in espcb:           5           1          22          11
 in espcb:           6           1          22          11
 in espcb:           7           1          22          11
 in espcb:           8           2          22          11
 in espcb:           9           2          22          11
 in espcb:           1           0          25          13
 in espcb:           2           0          25          13
 in espcb:           3           0          25          13
 in espcb:           4           0          25          13
 in espcb:           5           1          25          13
 in espcb:           6           1          25          13
 in espcb:           7           1          25          13
 in espcb:           8           2          25          13
 in espcb:           9           2          25          13
 in espcb:           1           0          26          13
 in espcb:           2           0          26          13
 in espcb:           3           0          26          13
 in espcb:           4           0          26          13
 in espcb:           5           1          26          13
 in espcb:           6           1          26          13
 in espcb:           7           1          26          13
 in espcb:           8           2          26          13
 in espcb:           9           2          26          13
 in espcb:           1           0          29          15
 in espcb:           2           0          29          15
 in espcb:           3           0          29          15
 in espcb:           4           0          29          15
 in espcb:           5           1          29          15
 in espcb:           6           1          29          15
 in espcb:           7           1          29          15
 in espcb:           8           2          29          15
 in espcb:           9           2          29          15
 in espcb:           1           0          30          15
 in espcb:           2           0          30          15
 in espcb:           3           0          30          15
 in espcb:           4           0          30          15
 in espcb:           5           1          30          15
 in espcb:           6           1          30          15
 in espcb:           7           1          30          15
 in espcb:           8           2          30          15
 in espcb:           9           2          30          15
 in espcb:           1           0          33          17
 in espcb:           2           0          33          17
 in espcb:           3           0          33          17
 in espcb:           4           0          33          17
 in espcb:           5           1          33          17
 in espcb:           6           1          33          17
 in espcb:           7           1          33          17
 in espcb:           8           2          33          17
 in espcb:           9           2          33          17
 in espcb:           1           0          34          17
 in espcb:           2           0          34          17
 in espcb:           3           0          34          17
 in espcb:           4           0          34          17
 in espcb:           5           1          34          17
 in espcb:           6           1          34          17
 in espcb:           7           1          34          17
 in espcb:           8           2          34          17
 in espcb:           9           2          34          17
 in espcb:           1           0          37          19
 in espcb:           2           0          37          19
 in espcb:           3           0          37          19
 in espcb:           4           0          37          19
 in espcb:           5           1          37          19
 in espcb:           6           1          37          19
 in espcb:           7           1          37          19
 in espcb:           8           2          37          19
 in espcb:           9           2          37          19
 in espcb:           1           0          38          19
 in espcb:           2           0          38          19
 in espcb:           3           0          38          19
 in espcb:           4           0          38          19
 in espcb:           5           1          38          19
 in espcb:           6           1          38          19
 in espcb:           7           1          38          19
 in espcb:           8           2          38          19
 in espcb:           9           2          38          19
 in espcb:           1           0          41          21
 in espcb:           2           0          41          21
 in espcb:           3           0          41          21
 in espcb:           4           0          41          21
 in espcb:           5           1          41          21
 in espcb:           6           1          41          21
 in espcb:           7           1          41          21
 in espcb:           8           2          41          21
 in espcb:           9           2          41          21
 in espcb:           1           0          42          21
 in espcb:           2           0          42          21
 in espcb:           3           0          42          21
 in espcb:           4           0          42          21
 in espcb:           5           1          42          21
 in espcb:           6           1          42          21
 in espcb:           7           1          42          21
 in espcb:           8           2          42          21
 in espcb:           9           2          42          21
 in espcb:           1           0          45          23
 in espcb:           2           0          45          23
 in espcb:           3           0          45          23
 in espcb:           4           0          45          23
 in espcb:           5           1          45          23
 in espcb:           6           1          45          23
 in espcb:           7           1          45          23
 in espcb:           8           2          45          23
 in espcb:           9           2          45          23
 in espcb:           1           0          46          23
 in espcb:           2           0          46          23
 in espcb:           3           0          46          23
 in espcb:           4           0          46          23
 in espcb:           5           1          46          23
 in espcb:           6           1          46          23
 in espcb:           7           1          46          23
 in espcb:           8           2          46          23
 in espcb:           9           2          46          23
 in espcb:           1           0          49          25
 in espcb:           2           0          49          25
 in espcb:           3           0          49          25
 in espcb:           4           0          49          25
 in espcb:           5           1          49          25
 in espcb:           6           1          49          25
 in espcb:           7           1          49          25
 in espcb:           8           2          49          25
 in espcb:           9           2          49          25
 in espcb:           1           0          50          25
 in espcb:           2           0          50          25
 in espcb:           3           0          50          25
 in espcb:           4           0          50          25
 in espcb:           5           1          50          25
 in espcb:           6           1          50          25
 in espcb:           7           1          50          25
 in espcb:           8           2          50          25
 in espcb:           9           2          50          25
 in espcb:           1           0          53          27
 in espcb:           2           0          53          27
 in espcb:           3           0          53          27
 in espcb:           4           0          53          27
 in espcb:           5           1          53          27
 in espcb:           6           1          53          27
 in espcb:           7           1          53          27
 in espcb:           8           2          53          27
 in espcb:           9           2          53          27
 in espcb:           1           0          54          27
 in espcb:           2           0          54          27
 in espcb:           3           0          54          27
 in espcb:           4           0          54          27
 in espcb:           5           1          54          27
 in espcb:           6           1          54          27
 in espcb:           7           1          54          27
 in espcb:           8           2          54          27
 in espcb:           9           2          54          27
 in espcb:           1           0          57          29
 in espcb:           2           0          57          29
 in espcb:           3           0          57          29
 in espcb:           4           0          57          29
 in espcb:           5           1          57          29
 in espcb:           6           1          57          29
 in espcb:           7           1          57          29
 in espcb:           8           2          57          29
 in espcb:           9           2          57          29
 in espcb:           1           0          58          29
 in espcb:           2           0          58          29
 in espcb:           3           0          58          29
 in espcb:           4           0          58          29
 in espcb:           5           1          58          29
 in espcb:           6           1          58          29
 in espcb:           7           1          58          29
 in espcb:           8           2          58          29
 in espcb:           9           2          58          29
 in espcb:           1           0          61          31
 in espcb:           2           0          61          31
 in espcb:           3           0          61          31
 in espcb:           4           0          61          31
 in espcb:           5           1          61          31
 in espcb:           6           1          61          31
 in espcb:           7           1          61          31
 in espcb:           8           2          61          31
 in espcb:           9           2          61          31
 in espcb:           1           0          62          31
 in espcb:           2           0          62          31
 in espcb:           3           0          62          31
 in espcb:           4           0          62          31
 in espcb:           5           1          62          31
 in espcb:           6           1          62          31
 in espcb:           7           1          62          31
 in espcb:           8           2          62          31
 in espcb:           9           2          62          31
 in espcb:           1           0          65          33
 in espcb:           2           0          65          33
 in espcb:           3           0          65          33
 in espcb:           4           0          65          33
 in espcb:           5           1          65          33
 in espcb:           6           1          65          33
 in espcb:           7           1          65          33
 in espcb:           8           2          65          33
 in espcb:           9           2          65          33
 in espcb:           1           0          66          33
 in espcb:           2           0          66          33
 in espcb:           3           0          66          33
 in espcb:           4           0          66          33
 in espcb:           5           1          66          33
 in espcb:           6           1          66          33
 in espcb:           7           1          66          33
 in espcb:           8           2          66          33
 in espcb:           9           2          66          33
 in espcb:           1           0          69          35
 in espcb:           2           0          69          35
 in espcb:           3           0          69          35
 in espcb:           4           0          69          35
 in espcb:           5           1          69          35
 in espcb:           6           1          69          35
 in espcb:           7           1          69          35
 in espcb:           8           2          69          35
 in espcb:           9           2          69          35
 in espcb:           1           0          70          35
 in espcb:           2           0          70          35
 in espcb:           3           0          70          35
 in espcb:           4           0          70          35
 in espcb:           5           1          70          35
 in espcb:           6           1          70          35
 in espcb:           7           1          70          35
 in espcb:           8           2          70          35
 in espcb:           9           2          70          35
 in espcb:           1           0          73          37
 in espcb:           2           0          73          37
 in espcb:           3           0          73          37
 in espcb:           4           0          73          37
 in espcb:           5           1          73          37
 in espcb:           6           1          73          37
 in espcb:           7           1          73          37
 in espcb:           8           2          73          37
 in espcb:           9           2          73          37
 in espcb:           1           0          74          37
 in espcb:           2           0          74          37
 in espcb:           3           0          74          37
 in espcb:           4           0          74          37
 in espcb:           5           1          74          37
 in espcb:           6           1          74          37
 in espcb:           7           1          74          37
 in espcb:           8           2          74          37
 in espcb:           9           2          74          37
 in espcb:           1           0          77          39
 in espcb:           2           0          77          39
 in espcb:           3           0          77          39
 in espcb:           4           0          77          39
 in espcb:           5           1          77          39
 in espcb:           6           1          77          39
 in espcb:           7           1          77          39
 in espcb:           8           2          77          39
 in espcb:           9           2          77          39
 in espcb:           1           0          78          39
 in espcb:           2           0          78          39
 in espcb:           3           0          78          39
 in espcb:           4           0          78          39
 in espcb:           5           1          78          39
 in espcb:           6           1          78          39
 in espcb:           7           1          78          39
 in espcb:           8           2          78          39
 in espcb:           9           2          78          39
 in espcb:           1           0          81          41
 in espcb:           2           0          81          41
 in espcb:           3           0          81          41
 in espcb:           4           0          81          41
 in espcb:           5           1          81          41
 in espcb:           6           1          81          41
 in espcb:           7           1          81          41
 in espcb:           8           2          81          41
 in espcb:           9           2          81          41
 in espcb:           1           0          82          41
 in espcb:           2           0          82          41
 in espcb:           3           0          82          41
 in espcb:           4           0          82          41
 in espcb:           5           1          82          41
 in espcb:           6           1          82          41
 in espcb:           7           1          82          41
 in espcb:           8           2          82          41
 in espcb:           9           2          82          41
 in espcb:           1           0          85          43
 in espcb:           2           0          85          43
 in espcb:           3           0          85          43
 in espcb:           4           0          85          43
 in espcb:           5           1          85          43
 in espcb:           6           1          85          43
 in espcb:           7           1          85          43
 in espcb:           8           2          85          43
 in espcb:           9           2          85          43
 in espcb:           1           0          86          43
 in espcb:           2           0          86          43
 in espcb:           3           0          86          43
 in espcb:           4           0          86          43
 in espcb:           5           1          86          43
 in espcb:           6           1          86          43
 in espcb:           7           1          86          43
 in espcb:           8           2          86          43
 in espcb:           9           2          86          43
 in espcb:           1           0          89          45
 in espcb:           2           0          89          45
 in espcb:           3           0          89          45
 in espcb:           4           0          89          45
 in espcb:           5           1          89          45
 in espcb:           6           1          89          45
 in espcb:           7           1          89          45
 in espcb:           8           2          89          45
 in espcb:           9           2          89          45
 in espcb:           1           0          90          45
 in espcb:           2           0          90          45
 in espcb:           3           0          90          45
 in espcb:           4           0          90          45
 in espcb:           5           1          90          45
 in espcb:           6           1          90          45
 in espcb:           7           1          90          45
 in espcb:           8           2          90          45
 in espcb:           9           2          90          45
 in espcb:           1           0          93          47
 in espcb:           2           0          93          47
 in espcb:           3           0          93          47
 in espcb:           4           0          93          47
 in espcb:           5           1          93          47
 in espcb:           6           1          93          47
 in espcb:           7           1          93          47
 in espcb:           8           2          93          47
 in espcb:           9           2          93          47
 in espcb:           1           0          94          47
 in espcb:           2           0          94          47
 in espcb:           3           0          94          47
 in espcb:           4           0          94          47
 in espcb:           5           1          94          47
 in espcb:           6           1          94          47
 in espcb:           7           1          94          47
 in espcb:           8           2          94          47
 in espcb:           9           2          94          47
 in espcb:           1           0          97          49
 in espcb:           2           0          97          49
 in espcb:           3           0          97          49
 in espcb:           4           0          97          49
 in espcb:           5           1          97          49
 in espcb:           6           1          97          49
 in espcb:           7           1          97          49
 in espcb:           8           2          97          49
 in espcb:           9           2          97          49
 in espcb:           1           0          98          49
 in espcb:           2           0          98          49
 in espcb:           3           0          98          49
 in espcb:           4           0          98          49
 in espcb:           5           1          98          49
 in espcb:           6           1          98          49
 in espcb:           7           1          98          49
 in espcb:           8           2          98          49
 in espcb:           9           2          98          49
 in espcb:           1           0         101          51
 in espcb:           2           0         101          51
 in espcb:           3           0         101          51
 in espcb:           4           0         101          51
 in espcb:           5           1         101          51
 in espcb:           6           1         101          51
 in espcb:           7           1         101          51
 in espcb:           8           2         101          51
 in espcb:           9           2         101          51
 in espcb:           1           0         102          51
 in espcb:           2           0         102          51
 in espcb:           3           0         102          51
 in espcb:           4           0         102          51
 in espcb:           5           1         102          51
 in espcb:           6           1         102          51
 in espcb:           7           1         102          51
 in espcb:           8           2         102          51
 in espcb:           9           2         102          51
 in espcb:           1           0         105          53
 in espcb:           2           0         105          53
 in espcb:           3           0         105          53
 in espcb:           4           0         105          53
 in espcb:           5           1         105          53
 in espcb:           6           1         105          53
 in espcb:           7           1         105          53
 in espcb:           8           2         105          53
 in espcb:           9           2         105          53
 in espcb:           1           0         106          53
 in espcb:           2           0         106          53
 in espcb:           3           0         106          53
 in espcb:           4           0         106          53
 in espcb:           5           1         106          53
 in espcb:           6           1         106          53
 in espcb:           7           1         106          53
 in espcb:           8           2         106          53
 in espcb:           9           2         106          53
 in espcb:           1           0         109          55
 in espcb:           2           0         109          55
 in espcb:           3           0         109          55
 in espcb:           4           0         109          55
 in espcb:           5           1         109          55
 in espcb:           6           1         109          55
 in espcb:           7           1         109          55
 in espcb:           8           2         109          55
 in espcb:           9           2         109          55
 in espcb:           1           0         110          55
 in espcb:           2           0         110          55
 in espcb:           3           0         110          55
 in espcb:           4           0         110          55
 in espcb:           5           1         110          55
 in espcb:           6           1         110          55
 in espcb:           7           1         110          55
 in espcb:           8           2         110          55
 in espcb:           9           2         110          55
 in espcb:           1           0         113          57
 in espcb:           2           0         113          57
 in espcb:           3           0         113          57
 in espcb:           4           0         113          57
 in espcb:           5           1         113          57
 in espcb:           6           1         113          57
 in espcb:           7           1         113          57
 in espcb:           8           2         113          57
 in espcb:           9           2         113          57
 in espcb:           1           0         114          57
 in espcb:           2           0         114          57
 in espcb:           3           0         114          57
 in espcb:           4           0         114          57
 in espcb:           5           1         114          57
 in espcb:           6           1         114          57
 in espcb:           7           1         114          57
 in espcb:           8           2         114          57
 in espcb:           9           2         114          57
 in espcb:           1           0         117          59
 in espcb:           2           0         117          59
 in espcb:           3           0         117          59
 in espcb:           4           0         117          59
 in espcb:           5           1         117          59
 in espcb:           6           1         117          59
 in espcb:           7           1         117          59
 in espcb:           8           2         117          59
 in espcb:           9           2         117          59
 in espcb:           1           0         118          59
 in espcb:           2           0         118          59
 in espcb:           3           0         118          59
 in espcb:           4           0         118          59
 in espcb:           5           1         118          59
 in espcb:           6           1         118          59
 in espcb:           7           1         118          59
 in espcb:           8           2         118          59
 in espcb:           9           2         118          59
 in espcb:           1           0         121          61
 in espcb:           2           0         121          61
 in espcb:           3           0         121          61
 in espcb:           4           0         121          61
 in espcb:           5           1         121          61
 in espcb:           6           1         121          61
 in espcb:           7           1         121          61
 in espcb:           8           2         121          61
 in espcb:           9           2         121          61
 in espcb:           1           0         122          61
 in espcb:           2           0         122          61
 in espcb:           3           0         122          61
 in espcb:           4           0         122          61
 in espcb:           5           1         122          61
 in espcb:           6           1         122          61
 in espcb:           7           1         122          61
 in espcb:           8           2         122          61
 in espcb:           9           2         122          61
 in espcb:           1           0         125          63
 in espcb:           2           0         125          63
 in espcb:           3           0         125          63
 in espcb:           4           0         125          63
 in espcb:           5           1         125          63
 in espcb:           6           1         125          63
 in espcb:           7           1         125          63
 in espcb:           8           2         125          63
 in espcb:           9           2         125          63
 in espcb:           1           0         126          63
 in espcb:           2           0         126          63
 in espcb:           3           0         126          63
 in espcb:           4           0         126          63
 in espcb:           5           1         126          63
 in espcb:           6           1         126          63
 in espcb:           7           1         126          63
 in espcb:           8           2         126          63
 in espcb:           9           2         126          63
 in espcb:           1           0         129          65
 in espcb:           2           0         129          65
 in espcb:           3           0         129          65
 in espcb:           4           0         129          65
 in espcb:           5           1         129          65
 in espcb:           6           1         129          65
 in espcb:           7           1         129          65
 in espcb:           8           2         129          65
 in espcb:           9           2         129          65
 in espcb:           1           0         130          65
 in espcb:           2           0         130          65
 in espcb:           3           0         130          65
 in espcb:           4           0         130          65
 in espcb:           5           1         130          65
 in espcb:           6           1         130          65
 in espcb:           7           1         130          65
 in espcb:           8           2         130          65
 in espcb:           9           2         130          65
 in espcb:           1           0         133          67
 in espcb:           2           0         133          67
 in espcb:           3           0         133          67
 in espcb:           4           0         133          67
 in espcb:           5           1         133          67
 in espcb:           6           1         133          67
 in espcb:           7           1         133          67
 in espcb:           8           2         133          67
 in espcb:           9           2         133          67
 in espcb:           1           0         134          67
 in espcb:           2           0         134          67
 in espcb:           3           0         134          67
 in espcb:           4           0         134          67
 in espcb:           5           1         134          67
 in espcb:           6           1         134          67
 in espcb:           7           1         134          67
 in espcb:           8           2         134          67
 in espcb:           9           2         134          67
 in espcb:           1           0         137          69
 in espcb:           2           0         137          69
 in espcb:           3           0         137          69
 in espcb:           4           0         137          69
 in espcb:           5           1         137          69
 in espcb:           6           1         137          69
 in espcb:           7           1         137          69
 in espcb:           8           2         137          69
 in espcb:           9           2         137          69
 in espcb:           1           0         138          69
 in espcb:           2           0         138          69
 in espcb:           3           0         138          69
 in espcb:           4           0         138          69
 in espcb:           5           1         138          69
 in espcb:           6           1         138          69
 in espcb:           7           1         138          69
 in espcb:           8           2         138          69
 in espcb:           9           2         138          69
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Vacancies are ignored for VBC
  VOL INT.  1423.860719306  VAV INT. -1524.203412647  VMT ZERO     1.070472267
===============================================================================

 MIXSTR  2.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  3.4433D-07  ,  v+ - v- =  1.1253D-10
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.2720D-07  ,  v+ - v- =  1.6270D-16
      rms-error for atom  2 :v+ + v- =  3.3562D-07  ,  v+ - v- =  1.9106D-10
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.2779D-07  ,  v+ - v- =  2.2520D-16
      rms-error for atom  3 :v+ + v- =  3.4957D-07  ,  v+ - v- =  9.8598D-11
      rms-error non spherical contribution for atom   3 :v+ + v- =  9.9941D-08  ,  v+ - v- =  7.7819D-17
      rms-error for atom  4 :v+ + v- =  3.2224D-07  ,  v+ - v- =  1.0057D-10
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.0414D-07  ,  v+ - v- =  1.0002D-16
      rms-error for atom  5 :v+ + v- =  3.0248D-07  ,  v+ - v- =  5.1486D-11
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.1375D-07  ,  v+ - v- =  1.1890D-16
      rms-error for atom  6 :v+ + v- =  2.9660D-07  ,  v+ - v- =  1.8015D-11
      rms-error non spherical contribution for atom   6 :v+ + v- =  9.2812D-08  ,  v+ - v- =  1.2472D-16
      rms-error for atom  7 :v+ + v- =  2.8529D-07  ,  v+ - v- =  2.8227D-10
      rms-error non spherical contribution for atom   7 :v+ + v- =  8.2529D-08  ,  v+ - v- =  2.1977D-15
      rms-error for atom  8 :v+ + v- =  2.3670D-07  ,  v+ - v- =  3.8346D-11
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.5262D-07  ,  v+ - v- =  6.8975D-15
      rms-error for atom  9 :v+ + v- =  2.2710D-07  ,  v+ - v- =  9.3493D-11
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.0406D-07  ,  v+ - v- =  8.8697D-15
      rms-error for atom 10 :v+ + v- =  2.3118D-07  ,  v+ - v- =  2.6978D-10
      rms-error non spherical contribution for atom  10 :v+ + v- =  6.1800D-07  ,  v+ - v- =  9.5876D-15
      rms-error for atom 11 :v+ + v- =  1.8750D-07  ,  v+ - v- =  2.3186D-09
      rms-error non spherical contribution for atom  11 :v+ + v- =  7.5211D-08  ,  v+ - v- =  1.1511D-14
      rms-error for atom 12 :v+ + v- =  1.8294D-07  ,  v+ - v- =  1.0641D-10
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.3868D-07  ,  v+ - v- =  1.3030D-14
      rms-error for atom 13 :v+ + v- =  1.7082D-07  ,  v+ - v- =  1.6199D-08
      rms-error non spherical contribution for atom  13 :v+ + v- =  5.1386D-08  ,  v+ - v- =  1.3205D-14
      rms-error for atom 14 :v+ + v- =  1.4322D-07  ,  v+ - v- =  3.3566D-10
      rms-error non spherical contribution for atom  14 :v+ + v- =  5.6322D-08  ,  v+ - v- =  1.5656D-14
      rms-error for atom 15 :v+ + v- =  1.1670D-07  ,  v+ - v- =  2.1596D-12
      rms-error non spherical contribution for atom  15 :v+ + v- =  5.4471D-08  ,  v+ - v- =  3.0907D-14
      rms-error for atom 16 :v+ + v- =  1.1400D-07  ,  v+ - v- =  1.0480D-09
      rms-error non spherical contribution for atom  16 :v+ + v- =  3.8315D-08  ,  v+ - v- =  1.2555D-14
      rms-error for atom 17 :v+ + v- =  1.0329D-07  ,  v+ - v- =  5.6797D-09
      rms-error non spherical contribution for atom  17 :v+ + v- =  3.5300D-08  ,  v+ - v- =  5.9366D-15
      rms-error for atom 18 :v+ + v- =  9.0401D-08  ,  v+ - v- =  6.4819D-10
      rms-error non spherical contribution for atom  18 :v+ + v- =  4.4120D-08  ,  v+ - v- =  1.0976D-14
      rms-error for atom 19 :v+ + v- =  6.0076D-08  ,  v+ - v- =  5.3994D-09
      rms-error non spherical contribution for atom  19 :v+ + v- =  2.7115D-08  ,  v+ - v- =  1.4992D-14
      rms-error for atom 20 :v+ + v- =  6.0172D-08  ,  v+ - v- =  1.0905D-10
      rms-error non spherical contribution for atom  20 :v+ + v- =  2.8306D-08  ,  v+ - v- =  1.3351D-14
      rms-error for atom 21 :v+ + v- =  3.6529D-08  ,  v+ - v- =  4.0192D-09
      rms-error non spherical contribution for atom  21 :v+ + v- =  2.5561D-08  ,  v+ - v- =  7.5338D-15
      rms-error for atom 22 :v+ + v- =  6.1085D-08  ,  v+ - v- =  2.7871D-10
      rms-error non spherical contribution for atom  22 :v+ + v- =  3.0105D-08  ,  v+ - v- =  1.3172D-14
      rms-error for atom 23 :v+ + v- =  3.1455D-08  ,  v+ - v- =  1.2334D-08
      rms-error non spherical contribution for atom  23 :v+ + v- =  1.6526D-08  ,  v+ - v- =  1.9211D-14
      rms-error for atom 24 :v+ + v- =  1.0884D-08  ,  v+ - v- =  4.8580D-10
      rms-error non spherical contribution for atom  24 :v+ + v- =  3.2527D-08  ,  v+ - v- =  2.1920D-14
      rms-error for atom 25 :v+ + v- =  3.1011D-08  ,  v+ - v- =  2.1921D-13
      rms-error non spherical contribution for atom  25 :v+ + v- =  2.8944D-08  ,  v+ - v- =  3.0630D-14
      rms-error for atom 26 :v+ + v- =  3.2471D-08  ,  v+ - v- =  5.2785D-10
      rms-error non spherical contribution for atom  26 :v+ + v- =  1.7221D-08  ,  v+ - v- =  1.7995D-14
      rms-error for atom 27 :v+ + v- =  3.9142D-08  ,  v+ - v- =  4.0264D-09
      rms-error non spherical contribution for atom  27 :v+ + v- =  2.2259D-08  ,  v+ - v- =  1.3024D-14
      rms-error for atom 28 :v+ + v- =  8.7616D-08  ,  v+ - v- =  6.7612D-10
      rms-error non spherical contribution for atom  28 :v+ + v- =  3.7754D-08  ,  v+ - v- =  1.0629D-14
      rms-error for atom 29 :v+ + v- =  6.9828D-08  ,  v+ - v- =  2.3968D-09
      rms-error non spherical contribution for atom  29 :v+ + v- =  2.9022D-08  ,  v+ - v- =  6.5928D-15
      rms-error for atom 30 :v+ + v- =  8.7507D-08  ,  v+ - v- =  2.5199D-11
      rms-error non spherical contribution for atom  30 :v+ + v- =  3.3937D-08  ,  v+ - v- =  7.5940D-15
      rms-error for atom 31 :v+ + v- =  1.0791D-07  ,  v+ - v- =  1.8451D-09
      rms-error non spherical contribution for atom  31 :v+ + v- =  3.8053D-08  ,  v+ - v- =  7.1323D-15
      rms-error for atom 32 :v+ + v- =  1.5771D-07  ,  v+ - v- =  2.2514D-10
      rms-error non spherical contribution for atom  32 :v+ + v- =  4.5705D-08  ,  v+ - v- =  9.9634D-15
      rms-error for atom 33 :v+ + v- =  1.1792D-07  ,  v+ - v- =  7.7198D-09
      rms-error non spherical contribution for atom  33 :v+ + v- =  3.6473D-08  ,  v+ - v- =  1.0094D-14
      rms-error for atom 34 :v+ + v- =  1.3132D-07  ,  v+ - v- =  5.1665D-10
      rms-error non spherical contribution for atom  34 :v+ + v- =  4.9216D-08  ,  v+ - v- =  1.5167D-14
      rms-error for atom 35 :v+ + v- =  1.5060D-07  ,  v+ - v- =  1.9144D-13
      rms-error non spherical contribution for atom  35 :v+ + v- =  5.5398D-08  ,  v+ - v- =  3.0033D-14
      rms-error for atom 36 :v+ + v- =  1.4448D-07  ,  v+ - v- =  1.3109D-10
      rms-error non spherical contribution for atom  36 :v+ + v- =  4.6858D-08  ,  v+ - v- =  1.6784D-14
      rms-error for atom 37 :v+ + v- =  1.4366D-07  ,  v+ - v- =  2.1464D-09
      rms-error non spherical contribution for atom  37 :v+ + v- =  4.5200D-08  ,  v+ - v- =  1.3018D-14
      rms-error for atom 38 :v+ + v- =  1.5621D-07  ,  v+ - v- =  1.9740D-10
      rms-error non spherical contribution for atom  38 :v+ + v- =  6.0730D-08  ,  v+ - v- =  1.3992D-14
      rms-error for atom 39 :v+ + v- =  1.5522D-07  ,  v+ - v- =  2.2139D-09
      rms-error non spherical contribution for atom  39 :v+ + v- =  5.4311D-08  ,  v+ - v- =  1.2582D-14
      rms-error for atom 40 :v+ + v- =  1.6189D-07  ,  v+ - v- =  1.0097D-11
      rms-error non spherical contribution for atom  40 :v+ + v- =  5.4567D-08  ,  v+ - v- =  1.6443D-13
      rms-error for atom 41 :v+ + v- =  1.5621D-07  ,  v+ - v- =  1.0694D-09
      rms-error non spherical contribution for atom  41 :v+ + v- =  5.5504D-08  ,  v+ - v- =  4.6027D-13
      rms-error for atom 42 :v+ + v- =  1.5405D-07  ,  v+ - v- =  2.5339D-10
      rms-error non spherical contribution for atom  42 :v+ + v- =  5.9995D-08  ,  v+ - v- =  2.2756D-13
      rms-error for atom 43 :v+ + v- =  1.4494D-07  ,  v+ - v- =  5.8125D-09
      rms-error non spherical contribution for atom  43 :v+ + v- =  4.4607D-08  ,  v+ - v- =  8.4625D-14
      rms-error for atom 44 :v+ + v- =  1.4217D-07  ,  v+ - v- =  6.1304D-10
      rms-error non spherical contribution for atom  44 :v+ + v- =  5.1812D-08  ,  v+ - v- =  2.1430D-14
      rms-error for atom 45 :v+ + v- =  1.4754D-07  ,  v+ - v- =  3.4838D-13
      rms-error non spherical contribution for atom  45 :v+ + v- =  5.4410D-08  ,  v+ - v- =  3.2334D-14
      rms-error for atom 46 :v+ + v- =  1.2846D-07  ,  v+ - v- =  5.1283D-10
      rms-error non spherical contribution for atom  46 :v+ + v- =  4.2561D-08  ,  v+ - v- =  1.9411D-14
      rms-error for atom 47 :v+ + v- =  1.1400D-07  ,  v+ - v- =  1.0773D-08
      rms-error non spherical contribution for atom  47 :v+ + v- =  3.7648D-08  ,  v+ - v- =  1.2327D-14
      rms-error for atom 48 :v+ + v- =  1.1437D-07  ,  v+ - v- =  1.6442D-10
      rms-error non spherical contribution for atom  48 :v+ + v- =  4.7589D-08  ,  v+ - v- =  8.4957D-15
      rms-error for atom 49 :v+ + v- =  1.0644D-07  ,  v+ - v- =  6.2727D-10
      rms-error non spherical contribution for atom  49 :v+ + v- =  3.5830D-08  ,  v+ - v- =  6.9980D-15
      rms-error for atom 50 :v+ + v- =  8.3078D-08  ,  v+ - v- =  6.0344D-10
      rms-error non spherical contribution for atom  50 :v+ + v- =  3.3621D-08  ,  v+ - v- =  1.0778D-14
      rms-error for atom 51 :v+ + v- =  6.3303D-08  ,  v+ - v- =  9.6679D-10
      rms-error non spherical contribution for atom  51 :v+ + v- =  2.9546D-08  ,  v+ - v- =  9.5995D-15
      rms-error for atom 52 :v+ + v- =  5.5297D-08  ,  v+ - v- =  5.6910D-10
      rms-error non spherical contribution for atom  52 :v+ + v- =  3.3311D-08  ,  v+ - v- =  1.9075D-14
      rms-error for atom 53 :v+ + v- =  3.1750D-08  ,  v+ - v- =  5.9185D-09
      rms-error non spherical contribution for atom  53 :v+ + v- =  1.7892D-08  ,  v+ - v- =  2.2919D-14
      rms-error for atom 54 :v+ + v- =  2.4454D-08  ,  v+ - v- =  4.8061D-10
      rms-error non spherical contribution for atom  54 :v+ + v- =  2.8353D-08  ,  v+ - v- =  2.4920D-14
      rms-error for atom 55 :v+ + v- =  2.4711D-08  ,  v+ - v- =  2.0876D-13
      rms-error non spherical contribution for atom  55 :v+ + v- =  2.8624D-08  ,  v+ - v- =  3.0974D-14
      rms-error for atom 56 :v+ + v- =  1.2448D-08  ,  v+ - v- =  6.0571D-10
      rms-error non spherical contribution for atom  56 :v+ + v- =  2.3294D-08  ,  v+ - v- =  1.7400D-14
      rms-error for atom 57 :v+ + v- =  3.9607D-08  ,  v+ - v- =  1.0222D-08
      rms-error non spherical contribution for atom  57 :v+ + v- =  2.1135D-08  ,  v+ - v- =  1.2474D-14
      rms-error for atom 58 :v+ + v- =  4.8513D-08  ,  v+ - v- =  5.8088D-10
      rms-error non spherical contribution for atom  58 :v+ + v- =  3.5475D-08  ,  v+ - v- =  1.0062D-14
      rms-error for atom 59 :v+ + v- =  4.4888D-08  ,  v+ - v- =  3.6295D-09
      rms-error non spherical contribution for atom  59 :v+ + v- =  2.6149D-08  ,  v+ - v- =  6.1493D-15
      rms-error for atom 60 :v+ + v- =  7.0851D-08  ,  v+ - v- =  2.5321D-10
      rms-error non spherical contribution for atom  60 :v+ + v- =  3.0362D-08  ,  v+ - v- =  5.3736D-15
      rms-error for atom 61 :v+ + v- =  7.1644D-08  ,  v+ - v- =  4.0698D-09
      rms-error non spherical contribution for atom  61 :v+ + v- =  3.2476D-08  ,  v+ - v- =  9.1655D-15
      rms-error for atom 62 :v+ + v- =  1.0170D-07  ,  v+ - v- =  4.8397D-10
      rms-error non spherical contribution for atom  62 :v+ + v- =  4.4796D-08  ,  v+ - v- =  1.0054D-14
      rms-error for atom 63 :v+ + v- =  1.1986D-07  ,  v+ - v- =  1.0593D-08
      rms-error non spherical contribution for atom  63 :v+ + v- =  3.6688D-08  ,  v+ - v- =  4.0984D-14
      rms-error for atom 64 :v+ + v- =  1.2685D-07  ,  v+ - v- =  1.8052D-09
      rms-error non spherical contribution for atom  64 :v+ + v- =  4.8115D-08  ,  v+ - v- =  3.4552D-14
      rms-error for atom 65 :v+ + v- =  1.2954D-07  ,  v+ - v- =  1.3388D-12
      rms-error non spherical contribution for atom  65 :v+ + v- =  5.8687D-08  ,  v+ - v- =  7.4142D-14
      rms-error for atom 66 :v+ + v- =  1.5692D-07  ,  v+ - v- =  5.7022D-10
      rms-error non spherical contribution for atom  66 :v+ + v- =  5.5338D-08  ,  v+ - v- =  2.2263D-13
      rms-error for atom 67 :v+ + v- =  1.8488D-07  ,  v+ - v- =  7.6209D-09
      rms-error non spherical contribution for atom  67 :v+ + v- =  5.6334D-08  ,  v+ - v- =  7.0028D-14
      rms-error for atom 68 :v+ + v- =  2.1000D-07  ,  v+ - v- =  1.3838D-10
      rms-error non spherical contribution for atom  68 :v+ + v- =  1.4187D-07  ,  v+ - v- =  3.3311D-14
      rms-error for atom 69 :v+ + v- =  2.0048D-07  ,  v+ - v- =  4.2109D-09
      rms-error non spherical contribution for atom  69 :v+ + v- =  7.9217D-08  ,  v+ - v- =  5.0000D-14
      rms-error for atom 70 :v+ + v- =  2.4644D-07  ,  v+ - v- =  9.9167D-11
      rms-error non spherical contribution for atom  70 :v+ + v- =  6.1829D-07  ,  v+ - v- =  2.4095D-14
      rms-error for atom 71 :v+ + v- =  2.4072D-07  ,  v+ - v- =  1.1620D-10
      rms-error non spherical contribution for atom  71 :v+ + v- =  1.0822D-07  ,  v+ - v- =  1.7750D-14
      rms-error for atom 72 :v+ + v- =  2.4897D-07  ,  v+ - v- =  5.2591D-10
      rms-error non spherical contribution for atom  72 :v+ + v- =  1.5620D-07  ,  v+ - v- =  2.4439D-14
      rms-error for atom 73 :v+ + v- =  3.0156D-07  ,  v+ - v- =  1.4793D-10
      rms-error non spherical contribution for atom  73 :v+ + v- =  8.7255D-08  ,  v+ - v- =  1.1113D-15
      rms-error for atom 74 :v+ + v- =  3.1342D-07  ,  v+ - v- =  7.4493D-11
      rms-error non spherical contribution for atom  74 :v+ + v- =  9.8094D-08  ,  v+ - v- =  1.6383D-16
      rms-error for atom 75 :v+ + v- =  3.1950D-07  ,  v+ - v- =  3.2611D-11
      rms-error non spherical contribution for atom  75 :v+ + v- =  1.2017D-07  ,  v+ - v- =  1.6743D-16
      rms-error for atom 76 :v+ + v- =  3.4043D-07  ,  v+ - v- =  2.1979D-11
      rms-error non spherical contribution for atom  76 :v+ + v- =  1.0997D-07  ,  v+ - v- =  1.2171D-16
      rms-error for atom 77 :v+ + v- =  3.6907D-07  ,  v+ - v- =  7.2971D-10
      rms-error non spherical contribution for atom  77 :v+ + v- =  1.0551D-07  ,  v+ - v- =  5.3582D-17
      rms-error for atom 78 :v+ + v- =  3.5408D-07  ,  v+ - v- =  1.9255D-10
      rms-error non spherical contribution for atom  78 :v+ + v- =  1.3481D-07  ,  v+ - v- =  3.0179D-16
      rms-error for atom 79 :v+ + v- =  3.6328D-07  ,  v+ - v- =  1.8172D-10
      rms-error non spherical contribution for atom  79 :v+ + v- =  1.3409D-07  ,  v+ - v- =  2.5645D-16
      rms-error for atom 80 :v+ + v- =  4.1184D-07  ,  v+ - v- =  7.2546D-11
      rms-error non spherical contribution for atom  80 :v+ + v- =  1.1232D-07  ,  v+ - v- =  9.9006D-17
-------------------------------------------------------------------------------

      ITERATION  18 average rms-error : v+ + v- =  2.2362D-07
                                        v+ - v- =  3.7283D-09
-------------------------------------------------------------------------------
                    mixing factor used :     2.00D-02
===============================================================================

 generalized anderson method used 
 Iteration index (read in):  18
      amj , ---> j=2, 17
          -6.02D-01 -1.93D+00  3.93D-01  1.29D+00 -2.03D-01  9.76D-02 -1.21D-01
           1.64D-02 -9.11D-02  1.45D-01 -2.57D-02 -8.82D-02  5.50D-04 -2.31D-01
          -2.19D-01 -1.01D+00
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000031 p =     0.00000101
                                d =     0.00000059 f =     0.00000017
                                ns     -0.00000032
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000031 p =     0.00000101
                                d =     0.00000059 f =     0.00000017
                                ns     -0.00000032
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00000349
                                   band energy per atom :    0.0000034934

     coulomb  contribution :   0     -0.00000000  1      0.00000000
                               2      0.00000002  3      0.00000084
                               4      0.00000012  5      0.00000000
                               6      0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000097

     ex.-cor. contribution :   0     -0.00000008  1      0.00000000
                               2     -0.00002058  3     -0.00509878
                               4     -0.00054149  5      0.00000000
                               6      0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00566093

     eff. pot. contribution     :     -0.00000685
     total double counting contribution                 :     -0.00566681

   Total contribution of atom  1 =    -0.00566332
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000039 p =     0.00000103
                                d =     0.00000063 f =     0.00000019
                                ns     -0.00000036
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000039 p =     0.00000103
                                d =     0.00000063 f =     0.00000019
                                ns     -0.00000036
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00000376
                                   band energy per atom :    0.0000037602

     coulomb  contribution :   0     -0.00000000  1     -0.00000000
                               2      0.00000012  3      0.00000391
                               4      0.00000552  5      0.00000000
                               6     -0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000955

     ex.-cor. contribution :   0     -0.00000009  1      0.00000001
                               2     -0.00013355  3     -0.00945349
                               4     -0.02062341  5      0.00000001
                               6      0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.03021053

     eff. pot. contribution     :     -0.00000733
     total double counting contribution                 :     -0.03020831

   Total contribution of atom  2 =    -0.03020455
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000038 p =     0.00000098
                                d =     0.00000058 f =     0.00000017
                                ns     -0.00000010
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000038 p =     0.00000098
                                d =     0.00000058 f =     0.00000017
                                ns     -0.00000010
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00000402
                                   band energy per atom :    0.0000040205

     coulomb  contribution :   0     -0.00000000  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00000000  5      0.00000000
                               6      0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000000

     ex.-cor. contribution :   0     -0.00000009  1     -0.00000000
                               2     -0.00000385  3     -0.00000818
                               4     -0.00003603  5      0.00000000
                               6      0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00004815

     eff. pot. contribution     :     -0.00000779
     total double counting contribution                 :     -0.00005594

   Total contribution of atom  3 =    -0.00005192
   ----------------------------------------------------------------------
   Total energies atom   4
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000047 p =     0.00000107
                                d =     0.00000060 f =     0.00000017
                                ns     -0.00000014
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000047 p =     0.00000107
                                d =     0.00000060 f =     0.00000017
                                ns     -0.00000014
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00000436
                                   band energy per atom :    0.0000043556

     coulomb  contribution :   0     -0.00000000  1     -0.00000000
                               2      0.00000448  3      0.00000693
                               4      0.00000586  5      0.00000000
                               6      0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00001727

     ex.-cor. contribution :   0     -0.00000010  1      0.00000002
                               2     -0.00385436  3     -0.01531714
                               4     -0.01842539  5      0.00000001
                               6      0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.03759697

     eff. pot. contribution     :     -0.00000837
     total double counting contribution                 :     -0.03758807

   Total contribution of atom  4 =    -0.03758371
   ----------------------------------------------------------------------
   Total energies atom   5
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000111 p =     0.00000168
                                d =     0.00000096 f =     0.00000034
                                ns      0.00000094
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000111 p =     0.00000168
                                d =     0.00000096 f =     0.00000034
                                ns      0.00000094
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00001007
                                   band energy per atom :    0.0000100653

     coulomb  contribution :   0     -0.00000000  1     -0.00000000
                               2      0.00003405  3     -0.00000000
                               4      0.00002689  5     -0.00000000
                               6     -0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00006093

     ex.-cor. contribution :   0     -0.00000021  1     -0.00000003
                               2     -0.03547537  3     -0.00000002
                               4     -0.05120483  5     -0.00000000
                               6     -0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.08668047

     eff. pot. contribution     :     -0.00001906
     total double counting contribution                 :     -0.08663859

   Total contribution of atom  5 =    -0.08662853
   ----------------------------------------------------------------------
   Total energies atom   6
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000284 p =     0.00000262
                                d =     0.00000111 f =     0.00000036
                                ns      0.00000102
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000284 p =     0.00000262
                                d =     0.00000111 f =     0.00000036
                                ns      0.00000102
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00001593
                                   band energy per atom :    0.0000159264

     coulomb  contribution :   0     -0.00000000  1     -0.00000000
                               2      0.00000447  3      0.00000693
                               4      0.00000586  5     -0.00000000
                               6     -0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00001725

     ex.-cor. contribution :   0     -0.00000037  1     -0.00000010
                               2     -0.00384850  3     -0.01531527
                               4     -0.01841561  5      0.00000001
                               6      0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.03757984

     eff. pot. contribution     :     -0.00002849
     total double counting contribution                 :     -0.03759108

   Total contribution of atom  6 =    -0.03757515
   ----------------------------------------------------------------------
   Total energies atom   7
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00004555 p =     0.00004218
                                d =     0.00002007 f =     0.00000864
                                ns      0.00001433
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00004555 p =     0.00004218
                                d =     0.00002007 f =     0.00000864
                                ns      0.00001433
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00026156
                                   band energy per atom :    0.0002615629

     coulomb  contribution :   0     -0.00000005  1     -0.00000006
                               2     -0.00000005  3     -0.00000001
                               4      0.00000000  5     -0.00000000
                               6     -0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.00000018

     ex.-cor. contribution :   0     -0.00001190  1     -0.00000762
                               2     -0.00000910  3     -0.00001090
                               4     -0.00003578  5     -0.00000006
                               6      0.00000001
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00007535

     eff. pot. contribution     :     -0.00047160
     total double counting contribution                 :     -0.00054712

   Total contribution of atom  7 =    -0.00028556
   ----------------------------------------------------------------------
   Total energies atom   8
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00260956 p =     0.00248700
                                d =     0.00116974 f =     0.00040719
                                ns      0.00359496
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00260956 p =     0.00248700
                                d =     0.00116974 f =     0.00040719
                                ns      0.00359496
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.02053691
                                   band energy per atom :    0.0205369056

     coulomb  contribution :   0     -0.00012871  1     -0.00026332
                               2     -0.00024059  3     -0.00014172
                               4     -0.00005469  5     -0.00001285
                               6     -0.00000206
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.00084394

     ex.-cor. contribution :   0     -0.00286862  1     -0.00295369
                               2     -0.00417047  3     -0.01403877
                               4     -0.01255578  5     -0.00004678
                               6      0.00000928
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.03662483

     eff. pot. contribution     :     -0.02947779
     total double counting contribution                 :     -0.06694655

   Total contribution of atom  8 =    -0.04640965
   ----------------------------------------------------------------------
   Total energies atom   9
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00321442 p =     0.00274212
                                d =     0.00112492 f =     0.00037353
                                ns      0.00295715
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00321442 p =     0.00274212
                                d =     0.00112492 f =     0.00037353
                                ns      0.00295715
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.02082428
                                   band energy per atom :    0.0208242770

     coulomb  contribution :   0     -0.00007845  1     -0.00010658
                               2     -0.00002719  3     -0.00000362
                               4     -0.00001121  5     -0.00000758
                               6     -0.00000258
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.00023721

     ex.-cor. contribution :   0     -0.00373595  1     -0.00306530
                               2     -0.00101993  3     -0.00359396
                               4     -0.00057425  5     -0.00015560
                               6     -0.00004227
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.01218727

     eff. pot. contribution     :     -0.03253444
     total double counting contribution                 :     -0.04495892

   Total contribution of atom  9 =    -0.02413464
   ----------------------------------------------------------------------
   Total energies atom  10
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.04080542 p =     0.04892107
                                d =     0.02504827 f =     0.00875433
                                ns     -0.00676548
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.04080542 p =     0.04892107
                                d =     0.02504827 f =     0.00875433
                                ns     -0.00676548
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.23352724
                                   band energy per atom :    0.2335272374

     coulomb  contribution :   0     -0.01864943  1     -0.01161960
                               2     -0.00002354  3     -0.00211142
                               4     -0.00003139  5      0.00004272
                               6      0.00002438
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.03236828

     ex.-cor. contribution :   0     -0.17484652  1     -0.04426465
                               2     -0.00071111  3     -0.00172490
                               4      0.01259505  5      0.00058184
                               6      0.00042850
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.20794179

     eff. pot. contribution     :     -0.26172940
     total double counting contribution                 :     -0.50203947

   Total contribution of atom 10 =    -0.26851223
   ----------------------------------------------------------------------
   Total energies atom  11
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2755.90550287 p = -1151.55074223
                                d =  -210.08022227
       valence  contribution :  s =    -0.05136514 p =     0.72808625
                                d =    -0.00106740 f =     0.01994480
                                ns      0.00041793
     single particle energies  spin  up    
         core   contribution :  s = -2755.90550290 p = -1151.55074223
                                d =  -210.08022227
       valence  contribution :  s =    -0.05136514 p =     0.72808625
                                d =    -0.00106740 f =     0.01994480
                                ns      0.00041793
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -8233.68090188
                                   band energy per atom :    1.3920328897

     coulomb  contribution :   0   5297.75843044  1      0.00032022
                               2     -0.00157928  3     -0.00341871
                               4     -0.00342566  5      0.00055259
                               6     -0.00003692
     --------------------------------------------------------------------
     tot. coulomb contribution :   5297.75084269

     ex.-cor. contribution :   0   -339.81822980  1      0.01295623
                               2     -0.00629639  3     -0.01281095
                               4     -0.01042382  5      0.00276942
                               6     -0.00011893
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -339.83215425

     eff. pot. contribution     : -10301.39850948
     total double counting contribution                 :  -5343.47982105

   Total contribution of atom 11 =-13577.16072293
   ----------------------------------------------------------------------
   Total energies atom  12
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08605008 p =     0.12678374
                                d =     0.07100754 f =     0.02539467
                                ns     -0.04743026
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08605008 p =     0.12678374
                                d =     0.07100754 f =     0.02539467
                                ns     -0.04743026
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.52361153
                                   band energy per atom :    0.5236115273

     coulomb  contribution :   0     -0.14628616  1     -0.00082144
                               2     -0.00494662  3      0.00080280
                               4      0.00155097  5      0.00038521
                               6     -0.00005359
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.14936882

     ex.-cor. contribution :   0     -0.78463217  1     -0.00115679
                               2      0.07376665  3      0.01572298
                               4      0.02494062  5      0.00487329
                               6      0.00014126
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.66634416

     eff. pot. contribution     :     -0.38664024
     total double counting contribution                 :     -1.20235322

   Total contribution of atom 12 =    -0.67874169
   ----------------------------------------------------------------------
   Total energies atom  13
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2635.76208688 p = -1090.22688899
                                d =  -191.28195665
       valence  contribution :  s =     0.08410018 p =     0.38387549
                                d =    -0.03036201 f =     0.02527700
                                ns      0.00442331
     single particle energies  spin  up    
         core   contribution :  s = -2635.76208693 p = -1090.22688899
                                d =  -191.28195665
       valence  contribution :  s =     0.08410018 p =     0.38387549
                                d =    -0.03036201 f =     0.02527700
                                ns      0.00442331
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -7833.60723716
                                   band energy per atom :    0.9346279354

     coulomb  contribution :   0   5105.32925301  1     -0.00020687
                               2     -0.00066643  3      0.00080134
                               4     -0.00722493  5      0.00004538
                               6      0.00005926
     --------------------------------------------------------------------
     tot. coulomb contribution :   5105.32206077

     ex.-cor. contribution :   0   -329.34764893  1      0.00056625
                               2     -0.00214829  3      0.00405684
                               4     -0.01786335  5      0.00020001
                               6      0.00033100
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -329.36250648

     eff. pot. contribution     :  -9894.20974414
     total double counting contribution                 :  -5118.25018985

   Total contribution of atom 13 =-12951.85742701
   ----------------------------------------------------------------------
   Total energies atom  14
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08170713 p =     0.12053732
                                d =     0.07072778 f =     0.02150438
                                ns     -0.02485503
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08170713 p =     0.12053732
                                d =     0.07072778 f =     0.02150438
                                ns     -0.02485503
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.53924316
                                   band energy per atom :    0.5392431631

     coulomb  contribution :   0     -0.13181225  1      0.00197437
                               2      0.00082160  3      0.00025197
                               4      0.00140237  5      0.00011682
                               6      0.00013124
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.12711388

     ex.-cor. contribution :   0     -0.70329383  1      0.00387088
                               2      0.01149656  3      0.00253724
                               4      0.03958442  5      0.00121346
                               6      0.00059736
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.64399390

     eff. pot. contribution     :     -0.43548957
     total double counting contribution                 :     -1.20659736

   Total contribution of atom 14 =    -0.66735419
   ----------------------------------------------------------------------
   Total energies atom  15
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2755.85920256 p = -1151.44128021
                                d =  -209.94347283
       valence  contribution :  s =    -0.03355988 p =     0.75961534
                                d =     0.00267726 f =     0.02110828
                                ns      0.00686112
     single particle energies  spin  up    
         core   contribution :  s = -2755.85920256 p = -1151.44128021
                                d =  -209.94347283
       valence  contribution :  s =    -0.03355988 p =     0.75961534
                                d =     0.00267726 f =     0.02110828
                                ns      0.00686112
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -8232.97450694
                                   band energy per atom :    1.5134042501

     coulomb  contribution :   0   5310.51550531  1      0.00000006
                               2     -0.00451467  3      0.00000000
                               4     -0.00437091  5     -0.00000001
                               6     -0.00002825
     --------------------------------------------------------------------
     tot. coulomb contribution :   5310.50659153

     ex.-cor. contribution :   0   -339.83395331  1     -0.00000042
                               2     -0.01702193  3     -0.00000538
                               4     -0.03983079  5     -0.00000001
                               6      0.00011050
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -339.89070132

     eff. pot. contribution     : -10314.92066972
     total double counting contribution                 :  -5344.30477952

   Total contribution of atom 15 =-13577.27928646
   ----------------------------------------------------------------------
   Total energies atom  16
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08249667 p =     0.12108088
                                d =     0.07072523 f =     0.02147688
                                ns     -0.02503738
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08249667 p =     0.12108088
                                d =     0.07072523 f =     0.02147688
                                ns     -0.02503738
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.54148455
                                   band energy per atom :    0.5414845475

     coulomb  contribution :   0     -0.13167534  1      0.00193397
                               2      0.00097350  3      0.00018278
                               4      0.00140506  5      0.00011529
                               6      0.00012920
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.12693554

     ex.-cor. contribution :   0     -0.70438984  1      0.00391549
                               2      0.01151753  3      0.00252065
                               4      0.03980332  5      0.00122759
                               6      0.00058626
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.64481901

     eff. pot. contribution     :     -0.43659228
     total double counting contribution                 :     -1.20834683

   Total contribution of atom 16 =    -0.66686228
   ----------------------------------------------------------------------
   Total energies atom  17
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2635.74904681 p = -1090.19811661
                                d =  -191.25106355
       valence  contribution :  s =     0.08390721 p =     0.39193855
                                d =    -0.03227154 f =     0.02498348
                                ns      0.00418472
     single particle energies  spin  up    
         core   contribution :  s = -2635.74904682 p = -1090.19811661
                                d =  -191.25106355
       valence  contribution :  s =     0.08390721 p =     0.39193855
                                d =    -0.03227154 f =     0.02498348
                                ns      0.00418472
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -7833.45096912
                                   band energy per atom :    0.9454848294

     coulomb  contribution :   0   5105.77437689  1     -0.00031896
                               2     -0.00066259  3      0.00077533
                               4     -0.00712861  5      0.00004991
                               6      0.00006077
     --------------------------------------------------------------------
     tot. coulomb contribution :   5105.76715273

     ex.-cor. contribution :   0   -329.35791975  1      0.00055361
                               2     -0.00203638  3      0.00402707
                               4     -0.01751614  5      0.00021122
                               6      0.00034251
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -329.37233786

     eff. pot. contribution     :  -9894.80643610
     total double counting contribution                 :  -5118.41162123

   Total contribution of atom 17 =-12951.86259035
   ----------------------------------------------------------------------
   Total energies atom  18
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08326023 p =     0.12591756
                                d =     0.07342984 f =     0.02623868
                                ns     -0.04374056
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08326023 p =     0.12591756
                                d =     0.07342984 f =     0.02623868
                                ns     -0.04374056
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.53021147
                                   band energy per atom :    0.5302114745

     coulomb  contribution :   0     -0.15561389  1      0.00015271
                               2     -0.00122855  3      0.00126587
                               4      0.00127980  5      0.00032442
                               6     -0.00005167
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.15387132

     ex.-cor. contribution :   0     -0.80917760  1      0.00007888
                               2      0.07962057  3      0.01671409
                               4      0.02430510  5      0.00459377
                               6      0.00020211
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.68366308

     eff. pot. contribution     :     -0.39406493
     total double counting contribution                 :     -1.23159933

   Total contribution of atom 18 =    -0.70138786
   ----------------------------------------------------------------------
   Total energies atom  19
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2755.92189626 p = -1151.58771924
                                d =  -210.12216622
       valence  contribution :  s =    -0.05136871 p =     0.70730799
                                d =     0.00443495 f =     0.02058006
                                ns      0.00199594
     single particle energies  spin  up    
         core   contribution :  s = -2755.92189624 p = -1151.58771924
                                d =  -210.12216622
       valence  contribution :  s =    -0.05136871 p =     0.70730799
                                d =     0.00443495 f =     0.02058006
                                ns      0.00199594
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -8233.89766296
                                   band energy per atom :    1.3659004768

     coulomb  contribution :   0   5297.74247959  1      0.00042238
                               2     -0.00201240  3     -0.00320396
                               4     -0.00383963  5      0.00049153
                               6     -0.00005645
     --------------------------------------------------------------------
     tot. coulomb contribution :   5297.73428105

     ex.-cor. contribution :   0   -339.83093898  1      0.01275272
                               2     -0.00794953  3     -0.01222990
                               4     -0.01165101  5      0.00248084
                               6     -0.00019096
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -339.84772682

     eff. pot. contribution     : -10301.17022396
     total double counting contribution                 :  -5343.28366973

   Total contribution of atom 19 =-13577.18133269
   ----------------------------------------------------------------------
   Total energies atom  20
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.06618924 p =     0.09639208
                                d =     0.05547758 f =     0.01867752
                                ns     -0.01441010
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.06618924 p =     0.09639208
                                d =     0.05547758 f =     0.01867752
                                ns     -0.01441010
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.44465264
                                   band energy per atom :    0.4446526432

     coulomb  contribution :   0     -0.07117321  1      0.00000118
                               2     -0.00000065  3     -0.00000000
                               4     -0.00053073  5      0.00000005
                               6      0.00007742
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.07162595

     ex.-cor. contribution :   0     -0.48867564  1     -0.00000025
                               2     -0.00096832  3     -0.00000027
                               4      0.03225844  5     -0.00000002
                               6      0.00109002
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.45629606

     eff. pot. contribution     :     -0.46573466
     total double counting contribution                 :     -0.99365667

   Total contribution of atom 20 =    -0.54900403
   ----------------------------------------------------------------------
   Total energies atom  21
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2755.90119415 p = -1151.54128609
                                d =  -210.07092801
       valence  contribution :  s =    -0.04795809 p =     0.71598986
                                d =     0.00424256 f =     0.02065616
                                ns      0.00202569
     single particle energies  spin  up    
         core   contribution :  s = -2755.90119416 p = -1151.54128609
                                d =  -210.07092801
       valence  contribution :  s =    -0.04795809 p =     0.71598986
                                d =     0.00424256 f =     0.02065616
                                ns      0.00202569
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -8233.63690416
                                   band energy per atom :    1.3899123389

     coulomb  contribution :   0   5297.87248811  1      0.00045593
                               2     -0.00202813  3     -0.00316391
                               4     -0.00379496  5      0.00048792
                               6     -0.00005670
     --------------------------------------------------------------------
     tot. coulomb contribution :   5297.86438825

     ex.-cor. contribution :   0   -339.83510843  1      0.01271192
                               2     -0.00808814  3     -0.01217914
                               4     -0.01154822  5      0.00249514
                               6     -0.00019098
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -339.85190786

     eff. pot. contribution     : -10301.56198845
     total double counting contribution                 :  -5343.54950806

   Total contribution of atom 21 =-13577.18641222
   ----------------------------------------------------------------------
   Total energies atom  22
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08460417 p =     0.12800330
                                d =     0.07432048 f =     0.02655172
                                ns     -0.04468921
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08460417 p =     0.12800330
                                d =     0.07432048 f =     0.02655172
                                ns     -0.04468921
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.53758093
                                   band energy per atom :    0.5375809341

     coulomb  contribution :   0     -0.15167893  1      0.00016156
                               2     -0.00159159  3      0.00121528
                               4      0.00115265  5      0.00030498
                               6     -0.00004938
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.15048543

     ex.-cor. contribution :   0     -0.80925896  1      0.00008583
                               2      0.07948263  3      0.01674261
                               4      0.02445571  5      0.00461544
                               6      0.00020130
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.68367544

     eff. pot. contribution     :     -0.40105816
     total double counting contribution                 :     -1.23521903

   Total contribution of atom 22 =    -0.69763810
   ----------------------------------------------------------------------
   Total energies atom  23
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2635.72938704 p = -1090.15382636
                                d =  -191.20186296
       valence  contribution :  s =     0.08794830 p =     0.39553014
                                d =    -0.03325806 f =     0.02510851
                                ns      0.00432886
     single particle energies  spin  up    
         core   contribution :  s = -2635.72938704 p = -1090.15382636
                                d =  -191.20186296
       valence  contribution :  s =     0.08794830 p =     0.39553014
                                d =    -0.03325806 f =     0.02510851
                                ns      0.00432886
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -7833.21083721
                                   band energy per atom :    0.9593155008

     coulomb  contribution :   0   5105.78508597  1     -0.00034765
                               2     -0.00066141  3      0.00072220
                               4     -0.00706756  5      0.00005048
                               6      0.00005891
     --------------------------------------------------------------------
     tot. coulomb contribution :   5105.77784094

     ex.-cor. contribution :   0   -329.35840611  1      0.00056678
                               2     -0.00206191  3      0.00400340
                               4     -0.01759668  5      0.00021638
                               6      0.00034356
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -329.37293458

     eff. pot. contribution     :  -9895.06570805
     total double counting contribution                 :  -5118.66080168

   Total contribution of atom 23 =-12951.87163889
   ----------------------------------------------------------------------
   Total energies atom  24
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08350618 p =     0.12272195
                                d =     0.07142488 f =     0.02162262
                                ns     -0.02512604
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08350618 p =     0.12272195
                                d =     0.07142488 f =     0.02162262
                                ns     -0.02512604
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.54829918
                                   band energy per atom :    0.5482991800

     coulomb  contribution :   0     -0.12781861  1      0.00191571
                               2      0.00087060  3      0.00013121
                               4      0.00116757  5      0.00010519
                               6      0.00012567
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.12350266

     ex.-cor. contribution :   0     -0.70374755  1      0.00390457
                               2      0.01151597  3      0.00248387
                               4      0.03963152  5      0.00119285
                               6      0.00058162
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.64443713

     eff. pot. contribution     :     -0.44328485
     total double counting contribution                 :     -1.21122463

   Total contribution of atom 24 =    -0.66292545
   ----------------------------------------------------------------------
   Total energies atom  25
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2755.84349841 p = -1151.40579520
                                d =  -209.90385830
       valence  contribution :  s =    -0.02922129 p =     0.76382713
                                d =     0.00330286 f =     0.02115924
                                ns      0.00719454
     single particle energies  spin  up    
         core   contribution :  s = -2755.84349841 p = -1151.40579520
                                d =  -209.90385830
       valence  contribution :  s =    -0.02922129 p =     0.76382713
                                d =     0.00330286 f =     0.02115924
                                ns      0.00719454
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -8232.77377883
                                   band energy per atom :    1.5325249855

     coulomb  contribution :   0   5310.39639164  1      0.00000009
                               2     -0.00444620  3      0.00000002
                               4     -0.00436853  5     -0.00000000
                               6     -0.00002827
     --------------------------------------------------------------------
     tot. coulomb contribution :   5310.38754874

     ex.-cor. contribution :   0   -339.83039073  1     -0.00000019
                               2     -0.01715712  3     -0.00000014
                               4     -0.03842347  5      0.00000000
                               6      0.00010930
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -339.88586236

     eff. pot. contribution     : -10315.00722292
     total double counting contribution                 :  -5344.50553654

   Total contribution of atom 25 =-13577.27931537
   ----------------------------------------------------------------------
   Total energies atom  26
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08336544 p =     0.12288024
                                d =     0.07147377 f =     0.02167360
                                ns     -0.02516299
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08336544 p =     0.12288024
                                d =     0.07147377 f =     0.02167360
                                ns     -0.02516299
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.54846013
                                   band energy per atom :    0.5484601323

     coulomb  contribution :   0     -0.12756184  1      0.00188888
                               2      0.00083179  3      0.00013581
                               4      0.00117057  5      0.00010444
                               6      0.00012618
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.12330415

     ex.-cor. contribution :   0     -0.70358496  1      0.00390470
                               2      0.01151485  3      0.00249190
                               4      0.03975861  5      0.00118804
                               6      0.00058203
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.64414484

     eff. pot. contribution     :     -0.44358458
     total double counting contribution                 :     -1.21103356

   Total contribution of atom 26 =    -0.66257343
   ----------------------------------------------------------------------
   Total energies atom  27
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2635.72381374 p = -1090.14137313
                                d =  -191.18818944
       valence  contribution :  s =     0.08850146 p =     0.39776054
                                d =    -0.03394322 f =     0.02511790
                                ns      0.00426375
     single particle energies  spin  up    
         core   contribution :  s = -2635.72381373 p = -1090.14137313
                                d =  -191.18818944
       valence  contribution :  s =     0.08850146 p =     0.39776054
                                d =    -0.03394322 f =     0.02511790
                                ns      0.00426375
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -7833.14335174
                                   band energy per atom :    0.9634008569

     coulomb  contribution :   0   5105.87525959  1     -0.00031894
                               2     -0.00065831  3      0.00073524
                               4     -0.00706052  5      0.00004981
                               6      0.00005863
     --------------------------------------------------------------------
     tot. coulomb contribution :   5105.86806551

     ex.-cor. contribution :   0   -329.36058952  1      0.00056062
                               2     -0.00205406  3      0.00401926
                               4     -0.01755523  5      0.00021398
                               6      0.00034453
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -329.37506042

     eff. pot. contribution     :  -9895.22414486
     total double counting contribution                 :  -5118.73113977

   Total contribution of atom 27 =-12951.87449151
   ----------------------------------------------------------------------
   Total energies atom  28
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08471184 p =     0.12829730
                                d =     0.07437382 f =     0.02658380
                                ns     -0.04459424
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08471184 p =     0.12829730
                                d =     0.07437382 f =     0.02658380
                                ns     -0.04459424
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.53874504
                                   band energy per atom :    0.5387450428

     coulomb  contribution :   0     -0.15042667  1      0.00014556
                               2     -0.00192460  3      0.00114870
                               4      0.00114117  5      0.00029981
                               6     -0.00005087
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.14966690

     ex.-cor. contribution :   0     -0.80872305  1      0.00007521
                               2      0.07943556  3      0.01669716
                               4      0.02440714  5      0.00458383
                               6      0.00020163
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.68332253

     eff. pot. contribution     :     -0.40252450
     total double counting contribution                 :     -1.23551393

   Total contribution of atom 28 =    -0.69676888
   ----------------------------------------------------------------------
   Total energies atom  29
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2755.90108224 p = -1151.54082367
                                d =  -210.07005310
       valence  contribution :  s =    -0.04683544 p =     0.71468496
                                d =     0.00465434 f =     0.02065101
                                ns      0.00209912
     single particle energies  spin  up    
         core   contribution :  s = -2755.90108225 p = -1151.54082367
                                d =  -210.07005310
       valence  contribution :  s =    -0.04683544 p =     0.71468496
                                d =     0.00465434 f =     0.02065101
                                ns      0.00209912
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -8233.63341003
                                   band energy per atom :    1.3905079936

     coulomb  contribution :   0   5297.73164552  1      0.00033213
                               2     -0.00199841  3     -0.00316762
                               4     -0.00379130  5      0.00047736
                               6     -0.00005512
     --------------------------------------------------------------------
     tot. coulomb contribution :   5297.72344257

     ex.-cor. contribution :   0   -339.83051630  1      0.01272426
                               2     -0.00807443  3     -0.01228916
                               4     -0.01162370  5      0.00248146
                               6     -0.00019088
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -339.84748875

     eff. pot. contribution     : -10301.42794525
     total double counting contribution                 :  -5343.55199143

   Total contribution of atom 29 =-13577.18540146
   ----------------------------------------------------------------------
   Total energies atom  30
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.06724262 p =     0.09742387
                                d =     0.05611006 f =     0.01883015
                                ns     -0.01453806
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.06724262 p =     0.09742387
                                d =     0.05611006 f =     0.01883015
                                ns     -0.01453806
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.45013728
                                   band energy per atom :    0.4501372834

     coulomb  contribution :   0     -0.06836540  1      0.00000049
                               2     -0.00000074  3      0.00000001
                               4     -0.00072798  5      0.00000002
                               6      0.00007166
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.06902195

     ex.-cor. contribution :   0     -0.48871371  1     -0.00000012
                               2     -0.00098736  3     -0.00000010
                               4      0.03218417  5     -0.00000001
                               6      0.00107976
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.45643737

     eff. pot. contribution     :     -0.47109110
     total double counting contribution                 :     -0.99655042

   Total contribution of atom 30 =    -0.54641314
   ----------------------------------------------------------------------
   Total energies atom  31
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2755.88836116 p = -1151.51229579
                                d =  -210.03858156
       valence  contribution :  s =    -0.04477728 p =     0.72002085
                                d =     0.00448785 f =     0.02068387
                                ns      0.00212250
     single particle energies  spin  up    
         core   contribution :  s = -2755.88836116 p = -1151.51229579
                                d =  -210.03858156
       valence  contribution :  s =    -0.04477728 p =     0.72002085
                                d =     0.00448785 f =     0.02068387
                                ns      0.00212250
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -8233.47340145
                                   band energy per atom :    1.4050755782

     coulomb  contribution :   0   5297.81755276  1      0.00034623
                               2     -0.00200694  3     -0.00314603
                               4     -0.00376423  5      0.00047586
                               6     -0.00005548
     --------------------------------------------------------------------
     tot. coulomb contribution :   5297.80940217

     ex.-cor. contribution :   0   -339.83334323  1      0.01270037
                               2     -0.00815719  3     -0.01226594
                               4     -0.01156044  5      0.00249396
                               6     -0.00019172
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -339.85032418

     eff. pot. contribution     : -10301.67451388
     total double counting contribution                 :  -5343.71543589

   Total contribution of atom 31 =-13577.18883735
   ----------------------------------------------------------------------
   Total energies atom  32
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08552887 p =     0.12940896
                                d =     0.07490446 f =     0.02675650
                                ns     -0.04517226
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08552887 p =     0.12940896
                                d =     0.07490446 f =     0.02675650
                                ns     -0.04517226
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.54285307
                                   band energy per atom :    0.5428530688

     coulomb  contribution :   0     -0.14814959  1      0.00015873
                               2     -0.00213156  3      0.00112116
                               4      0.00106659  5      0.00028899
                               6     -0.00004971
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.14769539

     ex.-cor. contribution :   0     -0.80865255  1      0.00008424
                               2      0.07935633  3      0.01672071
                               4      0.02446731  5      0.00459828
                               6      0.00020122
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.68322447

     eff. pot. contribution     :     -0.40651225
     total double counting contribution                 :     -1.23743211

   Total contribution of atom 32 =    -0.69457904
   ----------------------------------------------------------------------
   Total energies atom  33
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2635.71290568 p = -1090.11676612
                                d =  -191.16080432
       valence  contribution :  s =     0.09105109 p =     0.39913728
                                d =    -0.03440770 f =     0.02518823
                                ns      0.00434459
     single particle energies  spin  up    
         core   contribution :  s = -2635.71290571 p = -1090.11676612
                                d =  -191.16080432
       valence  contribution :  s =     0.09105109 p =     0.39913728
                                d =    -0.03440770 f =     0.02518823
                                ns      0.00434459
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -7833.01032533
                                   band energy per atom :    0.9706269634

     coulomb  contribution :   0   5105.85030641  1     -0.00034534
                               2     -0.00065621  3      0.00070656
                               4     -0.00702057  5      0.00004983
                               6      0.00005765
     --------------------------------------------------------------------
     tot. coulomb contribution :   5105.84309833

     ex.-cor. contribution :   0   -329.36003631  1      0.00056608
                               2     -0.00206913  3      0.00400766
                               4     -0.01760390  5      0.00021662
                               6      0.00034491
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -329.37457407

     eff. pot. contribution     :  -9895.33775056
     total double counting contribution                 :  -5118.86922630

   Total contribution of atom 33 =-12951.87955163
   ----------------------------------------------------------------------
   Total energies atom  34
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08429091 p =     0.12382777
                                d =     0.07194837 f =     0.02177522
                                ns     -0.02533879
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08429091 p =     0.12382777
                                d =     0.07194837 f =     0.02177522
                                ns     -0.02533879
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.55300696
                                   band energy per atom :    0.5530069599

     coulomb  contribution :   0     -0.12505388  1      0.00188633
                               2      0.00079394  3      0.00011159
                               4      0.00101898  5      0.00010004
                               6      0.00012385
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.12101915

     ex.-cor. contribution :   0     -0.70333751  1      0.00390271
                               2      0.01151264  3      0.00248242
                               4      0.03964541  5      0.00118309
                               6      0.00058018
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.64403106

     eff. pot. contribution     :     -0.44810307
     total double counting contribution                 :     -1.21315328

   Total contribution of atom 34 =    -0.66014632
   ----------------------------------------------------------------------
   Total energies atom  35
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2755.83102633 p = -1151.37768555
                                d =  -209.87258484
       valence  contribution :  s =    -0.02645534 p =     0.76811541
                                d =     0.00340351 f =     0.02119425
                                ns      0.00735714
     single particle energies  spin  up    
         core   contribution :  s = -2755.83102633 p = -1151.37768555
                                d =  -209.87258484
       valence  contribution :  s =    -0.02645534 p =     0.76811541
                                d =     0.00340351 f =     0.02119425
                                ns      0.00735714
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -8232.61536352
                                   band energy per atom :    1.5472299307

     coulomb  contribution :   0   5310.37779661  1      0.00000001
                               2     -0.00440904  3      0.00000000
                               4     -0.00434922  5     -0.00000000
                               6     -0.00002866
     --------------------------------------------------------------------
     tot. coulomb contribution :   5310.36900970

     ex.-cor. contribution :   0   -339.82982655  1     -0.00000002
                               2     -0.01725048  3     -0.00000001
                               4     -0.03748071  5      0.00000000
                               6      0.00010941
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -339.88444837

     eff. pot. contribution     : -10315.14992604
     total double counting contribution                 :  -5344.66536470

   Total contribution of atom 35 =-13577.28072822
   ----------------------------------------------------------------------
   Total energies atom  36
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08423548 p =     0.12387516
                                d =     0.07197272 f =     0.02179002
                                ns     -0.02534968
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08423548 p =     0.12387516
                                d =     0.07197272 f =     0.02179002
                                ns     -0.02534968
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.55304737
                                   band energy per atom :    0.5530473659

     coulomb  contribution :   0     -0.12496601  1      0.00187717
                               2      0.00077881  3      0.00011351
                               4      0.00102018  5      0.00009983
                               6      0.00012402
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.12095250

     ex.-cor. contribution :   0     -0.70327183  1      0.00390230
                               2      0.01151350  3      0.00248582
                               4      0.03969103  5      0.00118157
                               6      0.00058024
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.64391738

     eff. pot. contribution     :     -0.44819733
     total double counting contribution                 :     -1.21306721

   Total contribution of atom 36 =    -0.66001985
   ----------------------------------------------------------------------
   Total energies atom  37
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2635.71097827 p = -1090.11245776
                                d =  -191.15607150
       valence  contribution :  s =     0.09124482 p =     0.39989632
                                d =    -0.03464131 f =     0.02519025
                                ns      0.00432268
     single particle energies  spin  up    
         core   contribution :  s = -2635.71097827 p = -1090.11245776
                                d =  -191.15607150
       valence  contribution :  s =     0.09124482 p =     0.39989632
                                d =    -0.03464131 f =     0.02519025
                                ns      0.00432268
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -7832.98698953
                                   band energy per atom :    0.9720255387

     coulomb  contribution :   0   5105.88070048  1     -0.00033443
                               2     -0.00065517  3      0.00071145
                               4     -0.00701893  5      0.00004956
                               6      0.00005753
     --------------------------------------------------------------------
     tot. coulomb contribution :   5105.87351048

     ex.-cor. contribution :   0   -329.36078028  1      0.00056378
                               2     -0.00206701  3      0.00401412
                               4     -0.01759148  5      0.00021564
                               6      0.00034512
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -329.37530012

     eff. pot. contribution     :  -9895.39178501
     total double counting contribution                 :  -5118.89357465

   Total contribution of atom 37 =-12951.88056418
   ----------------------------------------------------------------------
   Total energies atom  38
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08557702 p =     0.12950461
                                d =     0.07492739 f =     0.02676672
                                ns     -0.04514019
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08557702 p =     0.12950461
                                d =     0.07492739 f =     0.02676672
                                ns     -0.04514019
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.54327109
                                   band energy per atom :    0.5432710888

     coulomb  contribution :   0     -0.14769136  1      0.00015230
                               2     -0.00225281  3      0.00109691
                               4      0.00106228  5      0.00028709
                               6     -0.00005025
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.14739585

     ex.-cor. contribution :   0     -0.80844745  1      0.00007984
                               2      0.07934166  3      0.01670112
                               4      0.02444680  5      0.00458680
                               6      0.00020140
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.68308983

     eff. pot. contribution     :     -0.40704115
     total double counting contribution                 :     -1.23752683

   Total contribution of atom 38 =    -0.69425574
   ----------------------------------------------------------------------
   Total energies atom  39
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2755.88826868 p = -1151.51201269
                                d =  -210.03813743
       valence  contribution :  s =    -0.04437170 p =     0.71959249
                                d =     0.00462306 f =     0.02068417
                                ns      0.00214265
     single particle energies  spin  up    
         core   contribution :  s = -2755.88826867 p = -1151.51201269
                                d =  -210.03813743
       valence  contribution :  s =    -0.04437170 p =     0.71959249
                                d =     0.00462306 f =     0.02068417
                                ns      0.00214265
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -8233.47149625
                                   band energy per atom :    1.4053413484

     coulomb  contribution :   0   5297.76748448  1      0.00030222
                               2     -0.00199535  3     -0.00314747
                               4     -0.00376232  5      0.00047193
                               6     -0.00005493
     --------------------------------------------------------------------
     tot. coulomb contribution :   5297.75929856

     ex.-cor. contribution :   0   -339.83168942  1      0.01270586
                               2     -0.00814949  3     -0.01230981
                               4     -0.01158787  5      0.00248853
                               6     -0.00019178
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -339.84873397

     eff. pot. contribution     : -10301.62754025
     total double counting contribution                 :  -5343.71697565

   Total contribution of atom 39 =-13577.18847191
   ----------------------------------------------------------------------
   Total energies atom  40
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.06760880 p =     0.09781722
                                d =     0.05633861 f =     0.01889167
                                ns     -0.01459635
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.06760880 p =     0.09781722
                                d =     0.05633861 f =     0.01889167
                                ns     -0.01459635
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.45211989
                                   band energy per atom :    0.4521198933

     coulomb  contribution :   0     -0.06732080  1      0.00000000
                               2     -0.00000123  3     -0.00000000
                               4     -0.00079989  5     -0.00000000
                               6      0.00006960
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.06805232

     ex.-cor. contribution :   0     -0.48870595  1     -0.00000000
                               2     -0.00099520  3     -0.00000000
                               4      0.03216482  5      0.00000000
                               6      0.00107689
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.45645943

     eff. pot. contribution     :     -0.47305619
     total double counting contribution                 :     -0.99756794

   Total contribution of atom 40 =    -0.54544805
   ----------------------------------------------------------------------
   Total energies atom  41
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2755.88826887 p = -1151.51201316
                                d =  -210.03813798
       valence  contribution :  s =    -0.04437173 p =     0.71959240
                                d =     0.00462306 f =     0.02068417
                                ns      0.00214265
     single particle energies  spin  up    
         core   contribution :  s = -2755.88826887 p = -1151.51201316
                                d =  -210.03813798
       valence  contribution :  s =    -0.04437173 p =     0.71959240
                                d =     0.00462306 f =     0.02068417
                                ns      0.00214265
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -8233.47149893
                                   band energy per atom :    1.4053410850

     coulomb  contribution :   0   5297.76748289  1      0.00030223
                               2     -0.00199535  3     -0.00314748
                               4     -0.00376232  5      0.00047193
                               6     -0.00005493
     --------------------------------------------------------------------
     tot. coulomb contribution :   5297.75929697

     ex.-cor. contribution :   0   -339.83168937  1      0.01270587
                               2     -0.00814948  3     -0.01230884
                               4     -0.01158483  5      0.00248853
                               6     -0.00019178
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -339.84872990

     eff. pot. contribution     : -10301.62753597
     total double counting contribution                 :  -5343.71696891

   Total contribution of atom 41 =-13577.18846783
   ----------------------------------------------------------------------
   Total energies atom  42
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08557701 p =     0.12950458
                                d =     0.07492738 f =     0.02676671
                                ns     -0.04514018
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08557701 p =     0.12950458
                                d =     0.07492738 f =     0.02676671
                                ns     -0.04514018
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.54327101
                                   band energy per atom :    0.5432710149

     coulomb  contribution :   0     -0.14769140  1      0.00015230
                               2     -0.00225280  3      0.00109691
                               4      0.00106228  5      0.00028709
                               6     -0.00005025
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.14739588

     ex.-cor. contribution :   0     -0.80844745  1      0.00007984
                               2      0.07933374  3      0.01669667
                               4      0.02444421  5      0.00458680
                               6      0.00020140
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.68310480

     eff. pot. contribution     :     -0.40704107
     total double counting contribution                 :     -1.23754175

   Total contribution of atom 42 =    -0.69427073
   ----------------------------------------------------------------------
   Total energies atom  43
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2635.71097851 p = -1090.11245837
                                d =  -191.15607217
       valence  contribution :  s =     0.09124478 p =     0.39989628
                                d =    -0.03464129 f =     0.02519024
                                ns      0.00432268
     single particle energies  spin  up    
         core   contribution :  s = -2635.71097853 p = -1090.11245837
                                d =  -191.15607217
       valence  contribution :  s =     0.09124478 p =     0.39989628
                                d =    -0.03464129 f =     0.02519024
                                ns      0.00432268
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -7832.98699272
                                   band energy per atom :    0.9720254014

     coulomb  contribution :   0   5105.88070925  1     -0.00033443
                               2     -0.00065517  3      0.00071145
                               4     -0.00701893  5      0.00004956
                               6      0.00005753
     --------------------------------------------------------------------
     tot. coulomb contribution :   5105.87351926

     ex.-cor. contribution :   0   -329.36078026  1      0.00056378
                               2     -0.00206702  3      0.00401154
                               4     -0.01758848  5      0.00021564
                               6      0.00034512
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -329.37529969

     eff. pot. contribution     :  -9895.39179046
     total double counting contribution                 :  -5118.89357088

   Total contribution of atom 43 =-12951.88056360
   ----------------------------------------------------------------------
   Total energies atom  44
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08423545 p =     0.12387515
                                d =     0.07197271 f =     0.02179002
                                ns     -0.02534968
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08423545 p =     0.12387515
                                d =     0.07197271 f =     0.02179002
                                ns     -0.02534968
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.55304729
                                   band energy per atom :    0.5530472876

     coulomb  contribution :   0     -0.12496605  1      0.00187717
                               2      0.00077881  3      0.00011351
                               4      0.00102018  5      0.00009983
                               6      0.00012402
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.12095254

     ex.-cor. contribution :   0     -0.70327183  1      0.00390230
                               2      0.01151312  3      0.00248621
                               4      0.03969047  5      0.00118157
                               6      0.00058024
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.64391793

     eff. pot. contribution     :     -0.44819726
     total double counting contribution                 :     -1.21306773

   Total contribution of atom 44 =    -0.66002044
   ----------------------------------------------------------------------
   Total energies atom  45
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2755.83102645 p = -1151.37768581
                                d =  -209.87258514
       valence  contribution :  s =    -0.02645538 p =     0.76811539
                                d =     0.00340350 f =     0.02119425
                                ns      0.00735714
     single particle energies  spin  up    
         core   contribution :  s = -2755.83102645 p = -1151.37768581
                                d =  -209.87258514
       valence  contribution :  s =    -0.02645538 p =     0.76811539
                                d =     0.00340350 f =     0.02119425
                                ns      0.00735714
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -8232.61536500
                                   band energy per atom :    1.5472297866

     coulomb  contribution :   0   5310.37779855  1      0.00000001
                               2     -0.00440904  3      0.00000000
                               4     -0.00434921  5     -0.00000000
                               6     -0.00002866
     --------------------------------------------------------------------
     tot. coulomb contribution :   5310.36901165

     ex.-cor. contribution :   0   -339.82982660  1     -0.00000002
                               2     -0.01725046  3     -0.00000001
                               4     -0.03748574  5      0.00000000
                               6      0.00010941
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -339.88445343

     eff. pot. contribution     : -10315.14992643
     total double counting contribution                 :  -5344.66536821

   Total contribution of atom 45 =-13577.28073321
   ----------------------------------------------------------------------
   Total energies atom  46
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08429090 p =     0.12382775
                                d =     0.07194837 f =     0.02177522
                                ns     -0.02533879
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08429090 p =     0.12382775
                                d =     0.07194837 f =     0.02177522
                                ns     -0.02533879
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.55300689
                                   band energy per atom :    0.5530068931

     coulomb  contribution :   0     -0.12505392  1      0.00188633
                               2      0.00079394  3      0.00011159
                               4      0.00101899  5      0.00010004
                               6      0.00012385
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.12101919

     ex.-cor. contribution :   0     -0.70333752  1      0.00390271
                               2      0.01151472  3      0.00248269
                               4      0.03964662  5      0.00118309
                               6      0.00058018
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.64402751

     eff. pot. contribution     :     -0.44810300
     total double counting contribution                 :     -1.21314970

   Total contribution of atom 46 =    -0.66014281
   ----------------------------------------------------------------------
   Total energies atom  47
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2635.71290594 p = -1090.11676660
                                d =  -191.16080488
       valence  contribution :  s =     0.09105104 p =     0.39913720
                                d =    -0.03440768 f =     0.02518823
                                ns      0.00434459
     single particle energies  spin  up    
         core   contribution :  s = -2635.71290593 p = -1090.11676660
                                d =  -191.16080488
       valence  contribution :  s =     0.09105104 p =     0.39913720
                                d =    -0.03440768 f =     0.02518823
                                ns      0.00434459
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -7833.01032807
                                   band energy per atom :    0.9706267558

     coulomb  contribution :   0   5105.85029617  1     -0.00034534
                               2     -0.00065621  3      0.00070656
                               4     -0.00702057  5      0.00004983
                               6      0.00005765
     --------------------------------------------------------------------
     tot. coulomb contribution :   5105.84308808

     ex.-cor. contribution :   0   -329.36003630  1      0.00056608
                               2     -0.00206914  3      0.00400754
                               4     -0.01760319  5      0.00021662
                               6      0.00034491
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -329.37457347

     eff. pot. contribution     :  -9895.33773749
     total double counting contribution                 :  -5118.86922289

   Total contribution of atom 47 =-12951.87955096
   ----------------------------------------------------------------------
   Total energies atom  48
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08552886 p =     0.12940891
                                d =     0.07490446 f =     0.02675649
                                ns     -0.04517225
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08552886 p =     0.12940891
                                d =     0.07490446 f =     0.02675649
                                ns     -0.04517225
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.54285297
                                   band energy per atom :    0.5428529659

     coulomb  contribution :   0     -0.14814964  1      0.00015873
                               2     -0.00213155  3      0.00112116
                               4      0.00106659  5      0.00028899
                               6     -0.00004971
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.14769544

     ex.-cor. contribution :   0     -0.80865254  1      0.00008424
                               2      0.07935079  3      0.01671892
                               4      0.02447636  5      0.00459828
                               6      0.00020122
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.68322273

     eff. pot. contribution     :     -0.40651215
     total double counting contribution                 :     -1.23743032

   Total contribution of atom 48 =    -0.69457735
   ----------------------------------------------------------------------
   Total energies atom  49
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2755.88836135 p = -1151.51229620
                                d =  -210.03858202
       valence  contribution :  s =    -0.04477731 p =     0.72002078
                                d =     0.00448784 f =     0.02068387
                                ns      0.00212249
     single particle energies  spin  up    
         core   contribution :  s = -2755.88836135 p = -1151.51229620
                                d =  -210.03858202
       valence  contribution :  s =    -0.04477731 p =     0.72002078
                                d =     0.00448784 f =     0.02068387
                                ns      0.00212249
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -8233.47340379
                                   band energy per atom :    1.4050753404

     coulomb  contribution :   0   5297.81755361  1      0.00034623
                               2     -0.00200694  3     -0.00314602
                               4     -0.00376424  5      0.00047586
                               6     -0.00005548
     --------------------------------------------------------------------
     tot. coulomb contribution :   5297.80940302

     ex.-cor. contribution :   0   -339.83334322  1      0.01270037
                               2     -0.00815718  3     -0.01227074
                               4     -0.01155748  5      0.00249396
                               6     -0.00019172
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -339.85032602

     eff. pot. contribution     : -10301.67451230
     total double counting contribution                 :  -5343.71543529

   Total contribution of atom 49 =-13577.18883909
   ----------------------------------------------------------------------
   Total energies atom  50
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.06724259 p =     0.09742389
                                d =     0.05611006 f =     0.01883016
                                ns     -0.01453807
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.06724259 p =     0.09742389
                                d =     0.05611006 f =     0.01883016
                                ns     -0.01453807
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.45013725
                                   band energy per atom :    0.4501372506

     coulomb  contribution :   0     -0.06836539  1      0.00000049
                               2     -0.00000074  3      0.00000001
                               4     -0.00072798  5      0.00000002
                               6      0.00007166
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.06902194

     ex.-cor. contribution :   0     -0.48871367  1     -0.00000012
                               2     -0.00098888  3     -0.00000010
                               4      0.03218453  5     -0.00000001
                               6      0.00107976
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.45643850

     eff. pot. contribution     :     -0.47109108
     total double counting contribution                 :     -0.99655152

   Total contribution of atom 50 =    -0.54641427
   ----------------------------------------------------------------------
   Total energies atom  51
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2755.90108143 p = -1151.54082185
                                d =  -210.07005109
       valence  contribution :  s =    -0.04683531 p =     0.71468531
                                d =     0.00465431 f =     0.02065101
                                ns      0.00209911
     single particle energies  spin  up    
         core   contribution :  s = -2755.90108143 p = -1151.54082185
                                d =  -210.07005109
       valence  contribution :  s =    -0.04683531 p =     0.71468531
                                d =     0.00465431 f =     0.02065101
                                ns      0.00209911
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -8233.63339986
                                   band energy per atom :    1.3905088752

     coulomb  contribution :   0   5297.73165352  1      0.00033214
                               2     -0.00199841  3     -0.00316762
                               4     -0.00379130  5      0.00047736
                               6     -0.00005512
     --------------------------------------------------------------------
     tot. coulomb contribution :   5297.72345057

     ex.-cor. contribution :   0   -339.83051652  1      0.01272426
                               2     -0.00807443  3     -0.01228954
                               4     -0.01162599  5      0.00248146
                               6     -0.00019088
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -339.84749163

     eff. pot. contribution     : -10301.42796342
     total double counting contribution                 :  -5343.55200448

   Total contribution of atom 51 =-13577.18540433
   ----------------------------------------------------------------------
   Total energies atom  52
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08471190 p =     0.12829733
                                d =     0.07437387 f =     0.02658380
                                ns     -0.04459428
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08471190 p =     0.12829733
                                d =     0.07437387 f =     0.02658380
                                ns     -0.04459428
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.53874524
                                   band energy per atom :    0.5387452421

     coulomb  contribution :   0     -0.15042656  1      0.00014556
                               2     -0.00192460  3      0.00114870
                               4      0.00114117  5      0.00029981
                               6     -0.00005087
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.14966680

     ex.-cor. contribution :   0     -0.80872302  1      0.00007521
                               2      0.07944105  3      0.01669430
                               4      0.02440824  5      0.00458383
                               6      0.00020163
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.68331877

     eff. pot. contribution     :     -0.40252470
     total double counting contribution                 :     -1.23551026

   Total contribution of atom 52 =    -0.69676502
   ----------------------------------------------------------------------
   Total energies atom  53
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2635.72381330 p = -1090.14137212
                                d =  -191.18818829
       valence  contribution :  s =     0.08850162 p =     0.39776050
                                d =    -0.03394322 f =     0.02511791
                                ns      0.00426376
     single particle energies  spin  up    
         core   contribution :  s = -2635.72381331 p = -1090.14137212
                                d =  -191.18818829
       valence  contribution :  s =     0.08850162 p =     0.39776050
                                d =    -0.03394322 f =     0.02511791
                                ns      0.00426376
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -7833.14334628
                                   band energy per atom :    0.9634011559

     coulomb  contribution :   0   5105.87526290  1     -0.00031894
                               2     -0.00065831  3      0.00073524
                               4     -0.00706052  5      0.00004981
                               6      0.00005863
     --------------------------------------------------------------------
     tot. coulomb contribution :   5105.86806882

     ex.-cor. contribution :   0   -329.36058937  1      0.00056062
                               2     -0.00205406  3      0.00402063
                               4     -0.01755605  5      0.00021398
                               6      0.00034453
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -329.37505972

     eff. pot. contribution     :  -9895.22415407
     total double counting contribution                 :  -5118.73114497

   Total contribution of atom 53 =-12951.87449125
   ----------------------------------------------------------------------
   Total energies atom  54
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08336550 p =     0.12288032
                                d =     0.07147380 f =     0.02167361
                                ns     -0.02516301
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08336550 p =     0.12288032
                                d =     0.07147380 f =     0.02167361
                                ns     -0.02516301
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.54846043
                                   band energy per atom :    0.5484604332

     coulomb  contribution :   0     -0.12756167  1      0.00188889
                               2      0.00083179  3      0.00013581
                               4      0.00117057  5      0.00010444
                               6      0.00012618
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.12330400

     ex.-cor. contribution :   0     -0.70358494  1      0.00390470
                               2      0.01151513  3      0.00249176
                               4      0.03975833  5      0.00118804
                               6      0.00058203
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.64414495

     eff. pot. contribution     :     -0.44358488
     total double counting contribution                 :     -1.21103383

   Total contribution of atom 54 =    -0.66257339
   ----------------------------------------------------------------------
   Total energies atom  55
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2755.84349725 p = -1151.40579259
                                d =  -209.90385541
       valence  contribution :  s =    -0.02922109 p =     0.76382762
                                d =     0.00330283 f =     0.02115925
                                ns      0.00719454
     single particle energies  spin  up    
         core   contribution :  s = -2755.84349725 p = -1151.40579259
                                d =  -209.90385541
       valence  contribution :  s =    -0.02922109 p =     0.76382762
                                d =     0.00330283 f =     0.02115925
                                ns      0.00719454
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -8232.77376418
                                   band energy per atom :    1.5325263189

     coulomb  contribution :   0   5310.39639730  1      0.00000009
                               2     -0.00444620  3      0.00000002
                               4     -0.00436853  5     -0.00000000
                               6     -0.00002827
     --------------------------------------------------------------------
     tot. coulomb contribution :   5310.38755440

     ex.-cor. contribution :   0   -339.83039087  1     -0.00000019
                               2     -0.01715712  3     -0.00000014
                               4     -0.03841574  5      0.00000000
                               6      0.00010930
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -339.88585477

     eff. pot. contribution     : -10315.00724334
     total double counting contribution                 :  -5344.50554370

   Total contribution of atom 55 =-13577.27930789
   ----------------------------------------------------------------------
   Total energies atom  56
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08350622 p =     0.12272204
                                d =     0.07142493 f =     0.02162263
                                ns     -0.02512606
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08350622 p =     0.12272204
                                d =     0.07142493 f =     0.02162263
                                ns     -0.02512606
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.54829951
                                   band energy per atom :    0.5482995055

     coulomb  contribution :   0     -0.12781841  1      0.00191571
                               2      0.00087059  3      0.00013121
                               4      0.00116756  5      0.00010519
                               6      0.00012567
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.12350248

     ex.-cor. contribution :   0     -0.70374750  1      0.00390457
                               2      0.01151651  3      0.00248275
                               4      0.03963157  5      0.00119286
                               6      0.00058162
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.64443761

     eff. pot. contribution     :     -0.44328519
     total double counting contribution                 :     -1.21122529

   Total contribution of atom 56 =    -0.66292578
   ----------------------------------------------------------------------
   Total energies atom  57
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2635.72938572 p = -1090.15382330
                                d =  -191.20185959
       valence  contribution :  s =     0.08794856 p =     0.39553040
                                d =    -0.03325815 f =     0.02510851
                                ns      0.00432886
     single particle energies  spin  up    
         core   contribution :  s = -2635.72938570 p = -1090.15382330
                                d =  -191.20185959
       valence  contribution :  s =     0.08794856 p =     0.39553040
                                d =    -0.03325815 f =     0.02510851
                                ns      0.00432886
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -7833.21082085
                                   band energy per atom :    0.9593163490

     coulomb  contribution :   0   5105.78508366  1     -0.00034765
                               2     -0.00066141  3      0.00072220
                               4     -0.00706755  5      0.00005048
                               6      0.00005891
     --------------------------------------------------------------------
     tot. coulomb contribution :   5105.77783863

     ex.-cor. contribution :   0   -329.35840629  1      0.00056678
                               2     -0.00206192  3      0.00400056
                               4     -0.01759648  5      0.00021638
                               6      0.00034356
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -329.37293740

     eff. pot. contribution     :  -9895.06572264
     total double counting contribution                 :  -5118.66082141

   Total contribution of atom 57 =-12951.87164226
   ----------------------------------------------------------------------
   Total energies atom  58
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08460427 p =     0.12800334
                                d =     0.07432055 f =     0.02655173
                                ns     -0.04468924
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08460427 p =     0.12800334
                                d =     0.07432055 f =     0.02655173
                                ns     -0.04468924
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.53758130
                                   band energy per atom :    0.5375812958

     coulomb  contribution :   0     -0.15167862  1      0.00016155
                               2     -0.00159165  3      0.00121527
                               4      0.00115265  5      0.00030498
                               6     -0.00004938
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.15048521

     ex.-cor. contribution :   0     -0.80925883  1      0.00008583
                               2      0.07951038  3      0.01674157
                               4      0.02444277  5      0.00461543
                               6      0.00020130
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.68366155

     eff. pot. contribution     :     -0.40105857
     total double counting contribution                 :     -1.23520533

   Total contribution of atom 58 =    -0.69762403
   ----------------------------------------------------------------------
   Total energies atom  59
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2755.90119322 p = -1151.54128394
                                d =  -210.07092561
       valence  contribution :  s =    -0.04795778 p =     0.71599008
                                d =     0.00424257 f =     0.02065617
                                ns      0.00202568
     single particle energies  spin  up    
         core   contribution :  s = -2755.90119320 p = -1151.54128394
                                d =  -210.07092561
       valence  contribution :  s =    -0.04795778 p =     0.71599008
                                d =     0.00424257 f =     0.02065617
                                ns      0.00202568
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -8233.63689209
                                   band energy per atom :    1.3899134213

     coulomb  contribution :   0   5297.87247696  1      0.00045592
                               2     -0.00202813  3     -0.00316391
                               4     -0.00379496  5      0.00048791
                               6     -0.00005670
     --------------------------------------------------------------------
     tot. coulomb contribution :   5297.86437708

     ex.-cor. contribution :   0   -339.83510799  1      0.01271192
                               2     -0.00808813  3     -0.01217799
                               4     -0.01154548  5      0.00249513
                               6     -0.00019098
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -339.85190351

     eff. pot. contribution     : -10301.56198982
     total double counting contribution                 :  -5343.54951625

   Total contribution of atom 59 =-13577.18640835
   ----------------------------------------------------------------------
   Total energies atom  60
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.06618933 p =     0.09639230
                                d =     0.05547768 f =     0.01867757
                                ns     -0.01441015
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.06618933 p =     0.09639230
                                d =     0.05547768 f =     0.01867757
                                ns     -0.01441015
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.44465345
                                   band energy per atom :    0.4446534478

     coulomb  contribution :   0     -0.07117273  1      0.00000118
                               2     -0.00000065  3     -0.00000000
                               4     -0.00053076  5      0.00000005
                               6      0.00007742
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.07162550

     ex.-cor. contribution :   0     -0.48867556  1     -0.00000025
                               2     -0.00097042  3     -0.00000027
                               4      0.03225890  5     -0.00000002
                               6      0.00109002
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.45629761

     eff. pot. contribution     :     -0.46573549
     total double counting contribution                 :     -0.99365860

   Total contribution of atom 60 =    -0.54900515
   ----------------------------------------------------------------------
   Total energies atom  61
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2755.92189009 p = -1151.58770542
                                d =  -210.12215092
       valence  contribution :  s =    -0.05136756 p =     0.70731040
                                d =     0.00443489 f =     0.02058008
                                ns      0.00199594
     single particle energies  spin  up    
         core   contribution :  s = -2755.92189010 p = -1151.58770542
                                d =  -210.12215092
       valence  contribution :  s =    -0.05136756 p =     0.70731040
                                d =     0.00443489 f =     0.02058008
                                ns      0.00199594
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -8233.89758537
                                   band energy per atom :    1.3659075073

     coulomb  contribution :   0   5297.74250473  1      0.00042237
                               2     -0.00201240  3     -0.00320395
                               4     -0.00383962  5      0.00049152
                               6     -0.00005645
     --------------------------------------------------------------------
     tot. coulomb contribution :   5297.73430621

     ex.-cor. contribution :   0   -339.83093972  1      0.01275271
                               2     -0.00794955  3     -0.01222966
                               4     -0.01165679  5      0.00248084
                               6     -0.00019096
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -339.84773313

     eff. pot. contribution     : -10301.17032742
     total double counting contribution                 :  -5343.28375434

   Total contribution of atom 61 =-13577.18133971
   ----------------------------------------------------------------------
   Total energies atom  62
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08326065 p =     0.12591804
                                d =     0.07343012 f =     0.02623876
                                ns     -0.04374084
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08326065 p =     0.12591804
                                d =     0.07343012 f =     0.02623876
                                ns     -0.04374084
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.53021348
                                   band energy per atom :    0.5302134773

     coulomb  contribution :   0     -0.15561267  1      0.00015271
                               2     -0.00122869  3      0.00126585
                               4      0.00127977  5      0.00032441
                               6     -0.00005167
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.15387030

     ex.-cor. contribution :   0     -0.80917743  1      0.00007888
                               2      0.07960736  3      0.01671981
                               4      0.02431169  5      0.00459377
                               6      0.00020211
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.68366380

     eff. pot. contribution     :     -0.39406694
     total double counting contribution                 :     -1.23160104

   Total contribution of atom 62 =    -0.70138756
   ----------------------------------------------------------------------
   Total energies atom  63
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2635.74904131 p = -1090.19810412
                                d =  -191.25104964
       valence  contribution :  s =     0.08390852 p =     0.39193928
                                d =    -0.03227178 f =     0.02498351
                                ns      0.00418475
     single particle energies  spin  up    
         core   contribution :  s = -2635.74904140 p = -1090.19810412
                                d =  -191.25104964
       valence  contribution :  s =     0.08390852 p =     0.39193928
                                d =    -0.03227178 f =     0.02498351
                                ns      0.00418475
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -7833.45090168
                                   band energy per atom :    0.9454885523

     coulomb  contribution :   0   5105.77437724  1     -0.00031897
                               2     -0.00066259  3      0.00077532
                               4     -0.00712859  5      0.00004991
                               6      0.00006077
     --------------------------------------------------------------------
     tot. coulomb contribution :   5105.76715308

     ex.-cor. contribution :   0   -329.35791953  1      0.00055361
                               2     -0.00203638  3      0.00402984
                               4     -0.01751845  5      0.00021122
                               6      0.00034251
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -329.37233718

     eff. pot. contribution     :  -9894.80650676
     total double counting contribution                 :  -5118.41169086

   Total contribution of atom 63 =-12951.86259254
   ----------------------------------------------------------------------
   Total energies atom  64
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08249709 p =     0.12108138
                                d =     0.07072547 f =     0.02147693
                                ns     -0.02503749
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08249709 p =     0.12108138
                                d =     0.07072547 f =     0.02147693
                                ns     -0.02503749
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.54148677
                                   band energy per atom :    0.5414867694

     coulomb  contribution :   0     -0.13167410  1      0.00193397
                               2      0.00097348  3      0.00018277
                               4      0.00140499  5      0.00011529
                               6      0.00012920
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.12693441

     ex.-cor. contribution :   0     -0.70438970  1      0.00391549
                               2      0.01151774  3      0.00252046
                               4      0.03980362  5      0.00122759
                               6      0.00058625
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.64481855

     eff. pot. contribution     :     -0.43659451
     total double counting contribution                 :     -1.20834748

   Total contribution of atom 64 =    -0.66686071
   ----------------------------------------------------------------------
   Total energies atom  65
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2755.85919594 p = -1151.44126527
                                d =  -209.94345624
       valence  contribution :  s =    -0.03355852 p =     0.75961781
                                d =     0.00267724 f =     0.02110830
                                ns      0.00686118
     single particle energies  spin  up    
         core   contribution :  s = -2755.85919594 p = -1151.44126527
                                d =  -209.94345624
       valence  contribution :  s =    -0.03355852 p =     0.75961781
                                d =     0.00267724 f =     0.02110830
                                ns      0.00686118
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -8232.97442287
                                   band energy per atom :    1.5134120274

     coulomb  contribution :   0   5310.51550960  1      0.00000006
                               2     -0.00451465  3      0.00000000
                               4     -0.00437090  5     -0.00000001
                               6     -0.00002825
     --------------------------------------------------------------------
     tot. coulomb contribution :   5310.50659585

     ex.-cor. contribution :   0   -339.83395337  1     -0.00000042
                               2     -0.01702194  3     -0.00000523
                               4     -0.03982957  5     -0.00000001
                               6      0.00011050
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -339.89070002

     eff. pot. contribution     : -10314.92075933
     total double counting contribution                 :  -5344.30486350

   Total contribution of atom 65 =-13577.27928637
   ----------------------------------------------------------------------
   Total energies atom  66
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08170748 p =     0.12053790
                                d =     0.07072806 f =     0.02150446
                                ns     -0.02485515
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08170748 p =     0.12053790
                                d =     0.07072806 f =     0.02150446
                                ns     -0.02485515
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.53924550
                                   band energy per atom :    0.5392455026

     coulomb  contribution :   0     -0.13181087  1      0.00197435
                               2      0.00082155  3      0.00025196
                               4      0.00140230  5      0.00011681
                               6      0.00013124
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.12711265

     ex.-cor. contribution :   0     -0.70329363  1      0.00387088
                               2      0.01149437  3      0.00253740
                               4      0.03958391  5      0.00121346
                               6      0.00059736
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.64399625

     eff. pot. contribution     :     -0.43549199
     total double counting contribution                 :     -1.20660089

   Total contribution of atom 66 =    -0.66735538
   ----------------------------------------------------------------------
   Total energies atom  67
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2635.76207886 p = -1090.22687080
                                d =  -191.28193648
       valence  contribution :  s =     0.08410175 p =     0.38387711
                                d =    -0.03036250 f =     0.02527704
                                ns      0.00442331
     single particle energies  spin  up    
         core   contribution :  s = -2635.76207878 p = -1090.22687080
                                d =  -191.28193648
       valence  contribution :  s =     0.08410175 p =     0.38387711
                                d =    -0.03036250 f =     0.02527704
                                ns      0.00442331
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -7833.60713880
                                   band energy per atom :    0.9346334185

     coulomb  contribution :   0   5105.32926779  1     -0.00020686
                               2     -0.00066642  3      0.00080134
                               4     -0.00722491  5      0.00004538
                               6      0.00005926
     --------------------------------------------------------------------
     tot. coulomb contribution :   5105.32207557

     ex.-cor. contribution :   0   -329.34764959  1      0.00056625
                               2     -0.00214830  3      0.00405381
                               4     -0.01786195  5      0.00020001
                               6      0.00033100
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -329.36250877

     eff. pot. contribution     :  -9894.20986050
     total double counting contribution                 :  -5118.25029370

   Total contribution of atom 67 =-12951.85743250
   ----------------------------------------------------------------------
   Total energies atom  68
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08605061 p =     0.12678433
                                d =     0.07100781 f =     0.02539475
                                ns     -0.04743057
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.08605061 p =     0.12678433
                                d =     0.07100781 f =     0.02539475
                                ns     -0.04743057
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.52361386
                                   band energy per atom :    0.5236138584

     coulomb  contribution :   0     -0.14628423  1     -0.00082147
                               2     -0.00494698  3      0.00080274
                               4      0.00155093  5      0.00038520
                               6     -0.00005359
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.14936739

     ex.-cor. contribution :   0     -0.78463137  1     -0.00115682
                               2      0.07376298  3      0.01571547
                               4      0.02494394  5      0.00487327
                               6      0.00014126
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.66635128

     eff. pot. contribution     :     -0.38664275
     total double counting contribution                 :     -1.20236142

   Total contribution of atom 68 =    -0.67874756
   ----------------------------------------------------------------------
   Total energies atom  69
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2755.90549639 p = -1151.55072741
                                d =  -210.08020563
       valence  contribution :  s =    -0.05136329 p =     0.72808829
                                d =    -0.00106740 f =     0.01994481
                                ns      0.00041787
     single particle energies  spin  up    
         core   contribution :  s = -2755.90549636 p = -1151.55072741
                                d =  -210.08020563
       valence  contribution :  s =    -0.05136329 p =     0.72808829
                                d =    -0.00106740 f =     0.01994481
                                ns      0.00041787
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -8233.68081826
                                   band energy per atom :    1.3920405782

     coulomb  contribution :   0   5297.75836447  1      0.00032008
                               2     -0.00157923  3     -0.00341869
                               4     -0.00342565  5      0.00055258
                               6     -0.00003692
     --------------------------------------------------------------------
     tot. coulomb contribution :   5297.75077664

     ex.-cor. contribution :   0   -339.81822717  1      0.01295620
                               2     -0.00629632  3     -0.01281001
                               4     -0.01042366  5      0.00276941
                               6     -0.00011893
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -339.83215049

     eff. pot. contribution     : -10301.39853003
     total double counting contribution                 :  -5343.47990387

   Total contribution of atom 69 =-13577.16072213
   ----------------------------------------------------------------------
   Total energies atom  70
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.04080513 p =     0.04892105
                                d =     0.02504834 f =     0.00875436
                                ns     -0.00676555
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.04080513 p =     0.04892105
                                d =     0.02504834 f =     0.00875436
                                ns     -0.00676555
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.23352666
                                   band energy per atom :    0.2335266623

     coulomb  contribution :   0     -0.01864751  1     -0.01162042
                               2     -0.00002354  3     -0.00211132
                               4     -0.00003151  5      0.00004273
                               6      0.00002438
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.03236719

     ex.-cor. contribution :   0     -0.17484500  1     -0.04426478
                               2     -0.00071415  3     -0.00172786
                               4      0.01259836  5      0.00058185
                               6      0.00042850
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.20794308

     eff. pot. contribution     :     -0.26172968
     total double counting contribution                 :     -0.50203995

   Total contribution of atom 70 =    -0.26851329
   ----------------------------------------------------------------------
   Total energies atom  71
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00321428 p =     0.00274206
                                d =     0.00112491 f =     0.00037353
                                ns      0.00295712
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00321428 p =     0.00274206
                                d =     0.00112491 f =     0.00037353
                                ns      0.00295712
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.02082380
                                   band energy per atom :    0.0208237976

     coulomb  contribution :   0     -0.00007824  1     -0.00010665
                               2     -0.00002716  3     -0.00000363
                               4     -0.00001120  5     -0.00000758
                               6     -0.00000258
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.00023705

     ex.-cor. contribution :   0     -0.00373580  1     -0.00306523
                               2     -0.00102020  3     -0.00359667
                               4     -0.00057452  5     -0.00015560
                               6     -0.00004227
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.01219031

     eff. pot. contribution     :     -0.03253396
     total double counting contribution                 :     -0.04496132

   Total contribution of atom 71 =    -0.02413752
   ----------------------------------------------------------------------
   Total energies atom  72
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00260944 p =     0.00248694
                                d =     0.00116972 f =     0.00040719
                                ns      0.00359492
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00260944 p =     0.00248694
                                d =     0.00116972 f =     0.00040719
                                ns      0.00359492
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.02053644
                                   band energy per atom :    0.0205364384

     coulomb  contribution :   0     -0.00012845  1     -0.00026350
                               2     -0.00024045  3     -0.00014177
                               4     -0.00005467  5     -0.00001285
                               6     -0.00000206
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.00084375

     ex.-cor. contribution :   0     -0.00286850  1     -0.00295361
                               2     -0.00416882  3     -0.01401140
                               4     -0.01257547  5     -0.00004678
                               6      0.00000928
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.03661529

     eff. pot. contribution     :     -0.02947743
     total double counting contribution                 :     -0.06693647

   Total contribution of atom 72 =    -0.04640003
   ----------------------------------------------------------------------
   Total energies atom  73
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00004554 p =     0.00004218
                                d =     0.00002007 f =     0.00000864
                                ns      0.00001433
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00004554 p =     0.00004218
                                d =     0.00002007 f =     0.00000864
                                ns      0.00001433
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00026154
                                   band energy per atom :    0.0002615381

     coulomb  contribution :   0     -0.00000004  1     -0.00000007
                               2     -0.00000005  3     -0.00000001
                               4      0.00000000  5     -0.00000000
                               6     -0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.00000017

     ex.-cor. contribution :   0     -0.00001189  1     -0.00000762
                               2     -0.00000873  3     -0.00001098
                               4     -0.00003511  5     -0.00000006
                               6      0.00000001
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00007439

     eff. pot. contribution     :     -0.00047157
     total double counting contribution                 :     -0.00054613

   Total contribution of atom 73 =    -0.00028459
   ----------------------------------------------------------------------
   Total energies atom  74
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000284 p =     0.00000262
                                d =     0.00000111 f =     0.00000036
                                ns      0.00000102
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000284 p =     0.00000262
                                d =     0.00000111 f =     0.00000036
                                ns      0.00000102
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00001593
                                   band energy per atom :    0.0000159256

     coulomb  contribution :   0     -0.00000000  1     -0.00000000
                               2      0.00000446  3      0.00000693
                               4      0.00000586  5     -0.00000000
                               6     -0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00001725

     ex.-cor. contribution :   0     -0.00000037  1     -0.00000009
                               2     -0.00384761  3     -0.01531514
                               4     -0.01841839  5      0.00000001
                               6      0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.03758159

     eff. pot. contribution     :     -0.00002849
     total double counting contribution                 :     -0.03759283

   Total contribution of atom 74 =    -0.03757690
   ----------------------------------------------------------------------
   Total energies atom  75
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000111 p =     0.00000168
                                d =     0.00000096 f =     0.00000034
                                ns      0.00000094
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000111 p =     0.00000168
                                d =     0.00000096 f =     0.00000034
                                ns      0.00000094
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00001007
                                   band energy per atom :    0.0000100709

     coulomb  contribution :   0     -0.00000000  1     -0.00000000
                               2      0.00003421  3     -0.00000000
                               4      0.00002693  5     -0.00000000
                               6     -0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00006114

     ex.-cor. contribution :   0     -0.00000021  1     -0.00000003
                               2     -0.03559646  3     -0.00000002
                               4     -0.05126016  5     -0.00000000
                               6     -0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.08685689

     eff. pot. contribution     :     -0.00001907
     total double counting contribution                 :     -0.08681481

   Total contribution of atom 75 =    -0.08680474
   ----------------------------------------------------------------------
   Total energies atom  76
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000048 p =     0.00000107
                                d =     0.00000060 f =     0.00000017
                                ns     -0.00000014
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000048 p =     0.00000107
                                d =     0.00000060 f =     0.00000017
                                ns     -0.00000014
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00000437
                                   band energy per atom :    0.0000043687

     coulomb  contribution :   0     -0.00000000  1     -0.00000000
                               2      0.00000447  3      0.00000692
                               4      0.00000586  5      0.00000000
                               6      0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00001726

     ex.-cor. contribution :   0     -0.00000010  1      0.00000002
                               2     -0.00384903  3     -0.01530873
                               4     -0.01842765  5      0.00000001
                               6      0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.03758549

     eff. pot. contribution     :     -0.00000839
     total double counting contribution                 :     -0.03757662

   Total contribution of atom 76 =    -0.03757225
   ----------------------------------------------------------------------
   Total energies atom  77
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000042 p =     0.00000100
                                d =     0.00000059 f =     0.00000017
                                ns     -0.00000009
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000042 p =     0.00000100
                                d =     0.00000059 f =     0.00000017
                                ns     -0.00000009
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00000417
                                   band energy per atom :    0.0000041709

     coulomb  contribution :   0     -0.00000000  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00000000  5      0.00000000
                               6     -0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000000

     ex.-cor. contribution :   0     -0.00000009  1      0.00000000
                               2     -0.00000435  3     -0.00000804
                               4     -0.00003603  5      0.00000000
                               6      0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00004851

     eff. pot. contribution     :     -0.00000805
     total double counting contribution                 :     -0.00005656

   Total contribution of atom 77 =    -0.00005239
   ----------------------------------------------------------------------
   Total energies atom  78
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000054 p =     0.00000109
                                d =     0.00000065 f =     0.00000020
                                ns     -0.00000033
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000054 p =     0.00000109
                                d =     0.00000065 f =     0.00000020
                                ns     -0.00000033
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00000430
                                   band energy per atom :    0.0000042999

     coulomb  contribution :   0      0.00000000  1      0.00000000
                               2      0.00000013  3      0.00000392
                               4      0.00000552  5     -0.00000000
                               6     -0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000957

     ex.-cor. contribution :   0     -0.00000010  1      0.00000001
                               2     -0.00013938  3     -0.00947088
                               4     -0.02062876  5      0.00000001
                               6      0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.03023910

     eff. pot. contribution     :     -0.00000825
     total double counting contribution                 :     -0.03023778

   Total contribution of atom 78 =    -0.03023348
   ----------------------------------------------------------------------
   Total energies atom  79
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000062 p =     0.00000102
                                d =     0.00000065 f =     0.00000019
                                ns     -0.00000029
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000062 p =     0.00000102
                                d =     0.00000065 f =     0.00000019
                                ns     -0.00000029
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00000438
                                   band energy per atom :    0.0000043843

     coulomb  contribution :   0      0.00000000  1     -0.00000000
                               2      0.00000002  3      0.00000084
                               4      0.00000012  5     -0.00000000
                               6     -0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000098

     ex.-cor. contribution :   0     -0.00000010  1      0.00000000
                               2     -0.00002011  3     -0.00510309
                               4     -0.00054192  5      0.00000000
                               6      0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00566522

     eff. pot. contribution     :     -0.00000840
     total double counting contribution                 :     -0.00567264

   Total contribution of atom 79 =    -0.00566826
   ----------------------------------------------------------------------
   Total energies atom  80
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000044 p =     0.00000083
                                d =     0.00000056 f =     0.00000016
                                ns     -0.00000004
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000044 p =     0.00000083
                                d =     0.00000056 f =     0.00000016
                                ns     -0.00000004
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00000389
                                   band energy per atom :    0.0000038866

     coulomb  contribution :   0      0.00000000  1     -0.00000000
                               2      0.00000151  3      0.00000000
                               4      0.00000004  5     -0.00000000
                               6     -0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000155

     ex.-cor. contribution :   0     -0.00000008  1     -0.00000000
                               2     -0.00485187  3      0.00000000
                               4     -0.00056801  5     -0.00000000
                               6      0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00541995

     eff. pot. contribution     :     -0.00000736
     total double counting contribution                 :     -0.00542576

   Total contribution of atom 80 =    -0.00542188
   ----------------------------------------------------------------------
                                   sum of band energies :   53.1665843865
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :          -399832.41605705
                                eV  :         -5440039.88638900
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -1.200000 (Ry)        Fermi energy =     0.749915 (Ry)
     E max =     0.749915 (Ry)        Temperature  =   473.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  60             poles = 7
                       contour: N1 = 7, N2 =  40, N3 = 6
 
===============================================================================
