# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110095306
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 Born           1   3.0194632211579503E-002
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 CALCTMAT: IE=          32  ATOM:           1
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 Born           0   254.98749818462403     
 Born           1   1.1803515588610300E-002
 Born           2   1.7827640405187282E-005
 CALCTMAT: IE=          83  ATOM:           1
 energy:          83         (0.59196551376327378,3.97955531694857510E-003)
 Born           0   250.28755321265740     
 Born           1   1.1864696800809585E-002
 Born           2   1.7912357132070912E-005
 CALCTMAT: IE=          84  ATOM:           1
 energy:          84         (0.60617849130125268,3.97955531694857510E-003)
 Born           0   246.33735963309417     
 Born           1   1.1914538863745983E-002
 Born           2   1.7980467334409483E-005
 CALCTMAT: IE=          85  ATOM:           1
 energy:          85         (0.62039146883923169,3.97955531694857510E-003)
 Born           0   250.04761729496425     
 Born           1   1.1954253701560308E-002
 Born           2   1.8033767071395418E-005
 CALCTMAT: IE=          86  ATOM:           1
 energy:          86         (0.63460444637721058,3.97955531694857510E-003)
 Born           0   253.30042178860413     
 Born           1   1.1984892975659790E-002
 Born           2   1.8073813354764011E-005
 CALCTMAT: IE=          87  ATOM:           1
 energy:          87         (0.64881742391518960,3.97955531694857510E-003)
 Born           0   256.14124385542164     
 Born           1   1.2007373439589542E-002
 Born           2   1.8101962034602763E-005
 CALCTMAT: IE=          88  ATOM:           1
 energy:          88         (0.66303040145316849,3.97955531694857510E-003)
 Born           0   258.60994099611435     
 Born           1   1.2022497645941595E-002
 Born           2   1.8119398874042743E-005
 CALCTMAT: IE=          89  ATOM:           1
 energy:          89         (0.67724337899114739,3.97955531694857510E-003)
 Born           0   260.74159060699839     
 Born           1   1.2030970968829626E-002
 Born           2   1.8127165027110308E-005
 CALCTMAT: IE=          90  ATOM:           1
 energy:          90         (0.69145635652912640,3.97955531694857510E-003)
 Born           0   262.56717953495462     
 Born           1   1.2033415683836006E-002
 Born           2   1.8126178062069750E-005
 CALCTMAT: IE=          91  ATOM:           1
 energy:          91         (0.70566933406710530,3.97955531694857510E-003)
 Born           0   264.11417806136598     
 Born           1   1.2030382681536857E-002
 Born           2   1.8117249441716027E-005
 CALCTMAT: IE=          92  ATOM:           1
 energy:          92         (0.71988231160508431,3.97955531694857510E-003)
 Born           0   265.40702026113411     
 Born           1   1.2022361265344643E-002
 Born           2   1.8101099224998994E-005
 CALCTMAT: IE=          93  ATOM:           1
 energy:          93         (0.73409528914306321,3.97955531694857510E-003)
 Born           0   266.46750805319022     
 Born           1   1.2009787388935253E-002
 Born           2   1.8078368322291864E-005
 CALCTMAT: IE=          94  ATOM:           1
 energy:          94         (0.74830826668104222,3.97955531694857510E-003)
 Born           0   267.31515269770813     
 Born           1   1.1993050615245672E-002
 Born           2   1.8049628791280613E-005
 CALCTMAT: IE=          95  ATOM:           1
 energy:          95         (0.76252124421902112,3.97955531694857510E-003)
 Born           0   267.96746473591122     
 Born           1   1.1972500022369728E-002
 Born           2   1.8015392792195267E-005
 CALCTMAT: IE=          96  ATOM:           1
 energy:          96         (0.77673422175700013,3.97955531694857510E-003)
 Born           0   268.44020121579547     
 Born           1   1.1948449237184366E-002
 Born           2   1.7976119946556622E-005
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.57349864    0.00397956
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TBREF: GREF for energy:    4   -0.53085971    0.00397956
TBREF: GREF for energy:    5   -0.51664673    0.00397956
TBREF: GREF for energy:    6   -0.50243376    0.00397956
TBREF: GREF for energy:    7   -0.48822078    0.00397956
TBREF: GREF for energy:    8   -0.47400780    0.00397956
TBREF: GREF for energy:    9   -0.45979482    0.00397956
TBREF: GREF for energy:   10   -0.44558185    0.00397956
TBREF: GREF for energy:   11   -0.43136887    0.00397956
TBREF: GREF for energy:   12   -0.41715589    0.00397956
TBREF: GREF for energy:   13   -0.40294291    0.00397956
TBREF: GREF for energy:   14   -0.38872994    0.00397956
TBREF: GREF for energy:   15   -0.37451696    0.00397956
TBREF: GREF for energy:   16   -0.36030398    0.00397956
TBREF: GREF for energy:   17   -0.34609100    0.00397956
TBREF: GREF for energy:   18   -0.33187803    0.00397956
TBREF: GREF for energy:   19   -0.31766505    0.00397956
TBREF: GREF for energy:   20   -0.30345207    0.00397956
TBREF: GREF for energy:   21   -0.28923909    0.00397956
TBREF: GREF for energy:   22   -0.27502612    0.00397956
TBREF: GREF for energy:   23   -0.26081314    0.00397956
TBREF: GREF for energy:   24   -0.24660016    0.00397956
TBREF: GREF for energy:   25   -0.23238718    0.00397956
TBREF: GREF for energy:   26   -0.21817421    0.00397956
TBREF: GREF for energy:   27   -0.20396123    0.00397956
TBREF: GREF for energy:   28   -0.18974825    0.00397956
TBREF: GREF for energy:   29   -0.17553527    0.00397956
TBREF: GREF for energy:   30   -0.16132230    0.00397956
TBREF: GREF for energy:   31   -0.14710932    0.00397956
TBREF: GREF for energy:   32   -0.13289634    0.00397956
TBREF: GREF for energy:   33   -0.11868336    0.00397956
TBREF: GREF for energy:   34   -0.10447039    0.00397956
TBREF: GREF for energy:   35   -0.09025741    0.00397956
TBREF: GREF for energy:   36   -0.07604443    0.00397956
TBREF: GREF for energy:   37   -0.06183145    0.00397956
TBREF: GREF for energy:   38   -0.04761848    0.00397956
TBREF: GREF for energy:   39   -0.03340550    0.00397956
TBREF: GREF for energy:   40   -0.01919252    0.00397956
TBREF: GREF for energy:   41   -0.00497954    0.00397956
TBREF: GREF for energy:   42    0.00923343    0.00397956
TBREF: GREF for energy:   43    0.02344641    0.00397956
TBREF: GREF for energy:   44    0.03765939    0.00397956
TBREF: GREF for energy:   45    0.05187237    0.00397956
TBREF: GREF for energy:   46    0.06608534    0.00397956
TBREF: GREF for energy:   47    0.08029832    0.00397956
TBREF: GREF for energy:   48    0.09451130    0.00397956
TBREF: GREF for energy:   49    0.10872428    0.00397956
TBREF: GREF for energy:   50    0.12293726    0.00397956
TBREF: GREF for energy:   51    0.13715023    0.00397956
TBREF: GREF for energy:   52    0.15136321    0.00397956
TBREF: GREF for energy:   53    0.16557619    0.00397956
TBREF: GREF for energy:   54    0.17978917    0.00397956
TBREF: GREF for energy:   55    0.19400214    0.00397956
TBREF: GREF for energy:   56    0.20821512    0.00397956
TBREF: GREF for energy:   57    0.22242810    0.00397956
TBREF: GREF for energy:   58    0.23664108    0.00397956
TBREF: GREF for energy:   59    0.25085405    0.00397956
TBREF: GREF for energy:   60    0.26506703    0.00397956
TBREF: GREF for energy:   61    0.27928001    0.00397956
TBREF: GREF for energy:   62    0.29349299    0.00397956
TBREF: GREF for energy:   63    0.30770596    0.00397956
TBREF: GREF for energy:   64    0.32191894    0.00397956
TBREF: GREF for energy:   65    0.33613192    0.00397956
TBREF: GREF for energy:   66    0.35034490    0.00397956
TBREF: GREF for energy:   67    0.36455787    0.00397956
TBREF: GREF for energy:   68    0.37877085    0.00397956
TBREF: GREF for energy:   69    0.39298383    0.00397956
TBREF: GREF for energy:   70    0.40719681    0.00397956
TBREF: GREF for energy:   71    0.42140978    0.00397956
TBREF: GREF for energy:   72    0.43562276    0.00397956
TBREF: GREF for energy:   73    0.44983574    0.00397956
TBREF: GREF for energy:   74    0.46404872    0.00397956
TBREF: GREF for energy:   75    0.47826169    0.00397956
TBREF: GREF for energy:   76    0.49247467    0.00397956
TBREF: GREF for energy:   77    0.50668765    0.00397956
TBREF: GREF for energy:   78    0.52090063    0.00397956
TBREF: GREF for energy:   79    0.53511360    0.00397956
TBREF: GREF for energy:   80    0.54932658    0.00397956
TBREF: GREF for energy:   81    0.56353956    0.00397956
TBREF: GREF for energy:   82    0.57775254    0.00397956
TBREF: GREF for energy:   83    0.59196551    0.00397956
TBREF: GREF for energy:   84    0.60617849    0.00397956
TBREF: GREF for energy:   85    0.62039147    0.00397956
TBREF: GREF for energy:   86    0.63460445    0.00397956
TBREF: GREF for energy:   87    0.64881742    0.00397956
TBREF: GREF for energy:   88    0.66303040    0.00397956
TBREF: GREF for energy:   89    0.67724338    0.00397956
TBREF: GREF for energy:   90    0.69145636    0.00397956
TBREF: GREF for energy:   91    0.70566933    0.00397956
TBREF: GREF for energy:   92    0.71988231    0.00397956
TBREF: GREF for energy:   93    0.73409529    0.00397956
TBREF: GREF for energy:   94    0.74830827    0.00397956
TBREF: GREF for energy:   95    0.76252124    0.00397956
TBREF: GREF for energy:   96    0.77673422    0.00397956
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =  -0.573499   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   2 ENERGY =  -0.559286   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.545073   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   4 ENERGY =  -0.530860   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   5 ENERGY =  -0.516647   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   6 ENERGY =  -0.502434   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   7 ENERGY =  -0.488221   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   8 ENERGY =  -0.474008   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   9 ENERGY =  -0.459795   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  10 ENERGY =  -0.445582   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  11 ENERGY =  -0.431369   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  12 ENERGY =  -0.417156   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  13 ENERGY =  -0.402943   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  14 ENERGY =  -0.388730   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  15 ENERGY =  -0.374517   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  16 ENERGY =  -0.360304   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  17 ENERGY =  -0.346091   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  18 ENERGY =  -0.331878   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  19 ENERGY =  -0.317665   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  20 ENERGY =  -0.303452   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  21 ENERGY =  -0.289239   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  22 ENERGY =  -0.275026   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  23 ENERGY =  -0.260813   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  24 ENERGY =  -0.246600   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  25 ENERGY =  -0.232387   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  26 ENERGY =  -0.218174   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  27 ENERGY =  -0.203961   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  28 ENERGY =  -0.189748   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  29 ENERGY =  -0.175535   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  30 ENERGY =  -0.161322   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  31 ENERGY =  -0.147109   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  32 ENERGY =  -0.132896   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  33 ENERGY =  -0.118683   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  34 ENERGY =  -0.104470   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  35 ENERGY =  -0.090257   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  36 ENERGY =  -0.076044   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  37 ENERGY =  -0.061831   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  38 ENERGY =  -0.047618   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  39 ENERGY =  -0.033405   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  40 ENERGY =  -0.019193   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  41 ENERGY =  -0.004980   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  42 ENERGY =   0.009233   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  43 ENERGY =   0.023446   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  44 ENERGY =   0.037659   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  45 ENERGY =   0.051872   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  46 ENERGY =   0.066085   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  47 ENERGY =   0.080298   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  48 ENERGY =   0.094511   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  49 ENERGY =   0.108724   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  50 ENERGY =   0.122937   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  51 ENERGY =   0.137150   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  52 ENERGY =   0.151363   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  53 ENERGY =   0.165576   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  54 ENERGY =   0.179789   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  55 ENERGY =   0.194002   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  56 ENERGY =   0.208215   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  57 ENERGY =   0.222428   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  58 ENERGY =   0.236641   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  59 ENERGY =   0.250854   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  60 ENERGY =   0.265067   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  61 ENERGY =   0.279280   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  62 ENERGY =   0.293493   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  63 ENERGY =   0.307706   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  64 ENERGY =   0.321919   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  65 ENERGY =   0.336132   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  66 ENERGY =   0.350345   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  67 ENERGY =   0.364558   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  68 ENERGY =   0.378771   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  69 ENERGY =   0.392984   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  70 ENERGY =   0.407197   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  71 ENERGY =   0.421410   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  72 ENERGY =   0.435623   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  73 ENERGY =   0.449836   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  74 ENERGY =   0.464049   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  75 ENERGY =   0.478262   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  76 ENERGY =   0.492475   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  77 ENERGY =   0.506688   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  78 ENERGY =   0.520901   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  79 ENERGY =   0.535114   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  80 ENERGY =   0.549327   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  81 ENERGY =   0.563540   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  82 ENERGY =   0.577753   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  83 ENERGY =   0.591966   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  84 ENERGY =   0.606178   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  85 ENERGY =   0.620391   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  86 ENERGY =   0.634604   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  87 ENERGY =   0.648817   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  88 ENERGY =   0.663030   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  89 ENERGY =   0.677243   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  90 ENERGY =   0.691456   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  91 ENERGY =   0.705669   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  92 ENERGY =   0.719882   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  93 ENERGY =   0.734095   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  94 ENERGY =   0.748308   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  95 ENERGY =   0.762521   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  96 ENERGY =   0.776734   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
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 Born           2   5.1267029466654339E-005
 energy           2       (-0.55928566681302105,3.97955531694857510E-003)
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 energy           3       (-0.54507268927504204,3.97955531694857510E-003)
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 energy           5       (-0.51664673419908413,3.97955531694857510E-003)
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 energy           6       (-0.50243375666110524,3.97955531694857510E-003)
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 Born           2   5.3734922504671134E-005
 energy          47   (8.02983223960316433E-002,3.97955531694857510E-003)
 Born           0   1423.3056736842561     
 Born           1   3.7405940603776618E-002
 Born           2   5.5829232409292492E-005
 energy          48   (9.45112999340105842E-002,3.97955531694857510E-003)
 Born           0   1524.0187640518225     
 Born           1   3.9371865649958385E-002
 Born           2   5.8585193863533837E-005
 energy          49        (0.10872427747198954,3.97955531694857510E-003)
 Born           0   1658.6009549348241     
 Born           1   4.2018076243229015E-002
 Born           2   6.2301922202895576E-005
 energy          50        (0.12293725500996849,3.97955531694857510E-003)
 Born           0   1846.0228302530152     
 Born           1   4.5722082565698249E-002
 Born           2   6.7497852975849913E-005
 energy          51        (0.13715023254794745,3.97955531694857510E-003)
 Born           0   2122.6208483372729     
 Born           1   5.1204634260507351E-002
 Born           2   7.5151647824353676E-005
 energy          52        (0.15136321008592638,3.97955531694857510E-003)
 Born           0   2567.5487144386548     
 Born           1   6.0027818651959185E-002
 Born           2   8.7346988816563610E-005
 energy          53        (0.16557618762390533,3.97955531694857510E-003)
 Born           0   3389.9157716931059     
 Born           1   7.6284195885164469E-002
 Born           2   1.0938759812815450E-004
 energy          54        (0.17978916516188428,3.97955531694857510E-003)
 Born           0   5345.7710271889573     
 Born           1  0.11454739191711109     
 Born           2   1.5927495153149468E-004
 energy          55        (0.19400214269986321,3.97955531694857510E-003)
 Born           0   11866.700180193631     
 Born           1  0.24081052532044050     
 Born           2   3.3660493716966561E-004
 energy          56        (0.20821512023784217,3.97955531694857510E-003)
 Born           0   6697.5900883530421     
 Born           1  0.13283310590913450     
 Born           2   2.1673800694956382E-004
 energy          57        (0.22242809777582112,3.97955531694857510E-003)
 Born           0   2982.3069228413319     
 Born           1   5.3821201978324650E-002
 Born           2   8.4257024875670212E-005
 energy          58        (0.23664107531380008,3.97955531694857510E-003)
 Born           0   1733.8193010154814     
 Born           1   2.7793577822535193E-002
 Born           2   4.2605648991816881E-005
 energy          59        (0.25085405285177903,3.97955531694857510E-003)
 Born           0   1130.8322993879681     
 Born           1   1.5358849715964120E-002
 Born           2   2.3190078003231112E-005
 energy          60        (0.26506703038975798,3.97955531694857510E-003)
 Born           0   779.11264131558687     
 Born           1   8.1691239828034345E-003
 Born           2   1.2123276435944237E-005
 energy          61        (0.27928000792773688,3.97955531694857510E-003)
 Born           0   550.02481783499536     
 Born           1   3.5500001608941944E-003
 Born           2   5.0869623847581509E-006
 energy          62        (0.29349298546571584,3.97955531694857510E-003)
 Born           0   390.54875474184144     
 Born           1   7.8385453039771756E-004
 Born           2   2.0278639922494541E-006
 energy          63        (0.30770596300369479,3.97955531694857510E-003)
 Born           0   347.83939340109458     
 Born           1   2.2765777356727047E-003
 Born           2   3.7264970935206595E-006
 energy          64        (0.32191894054167375,3.97955531694857510E-003)
 Born           0   343.06670853890921     
 Born           1   4.0202095305802979E-003
 Born           2   6.3494210249764492E-006
 energy          65        (0.33613191807965270,3.97955531694857510E-003)
 Born           0   338.24777862541276     
 Born           1   5.4056219932114525E-003
 Born           2   8.4213596920518827E-006
 energy          66        (0.35034489561763166,3.97955531694857510E-003)
 Born           0   333.38917540543582     
 Born           1   6.5148607862345297E-003
 Born           2   1.0074269990479183E-005
 energy          67        (0.36455787315561061,3.97955531694857510E-003)
 Born           0   328.49737423759098     
 Born           1   7.4155223839416362E-003
 Born           2   1.1412175622375856E-005
 energy          68        (0.37877085069358957,3.97955531694857510E-003)
 Born           0   323.57872559721011     
 Born           1   8.1560306405456546E-003
 Born           2   1.2508984290635583E-005
 energy          69        (0.39298382823156852,3.97955531694857510E-003)
 Born           0   318.63942926565090     
 Born           1   8.7712456241969793E-003
 Born           2   1.3417673991382853E-005
 energy          70        (0.40719680576954742,3.97955531694857510E-003)
 Born           0   313.68551128718246     
 Born           1   9.2867465894215344E-003
 Born           2   1.4176997622940481E-005
 energy          71        (0.42140978330752638,3.97955531694857510E-003)
 Born           0   308.72280373073215     
 Born           1   9.7216809098214854E-003
 Born           2   1.4815890229626245E-005
 energy          72        (0.43562276084550533,3.97955531694857510E-003)
 Born           0   303.75692725226935     
 Born           1   1.0090648033523898E-002
 Born           2   1.5356366030876016E-005
 energy          73        (0.44983573838348428,3.97955531694857510E-003)
 Born           0   298.79327641564055     
 Born           1   1.0404965595702512E-002
 Born           2   1.5815457761637888E-005
 energy          74        (0.46404871592146324,3.97955531694857510E-003)
 Born           0   293.83700769580287     
 Born           1   1.0673537814423716E-002
 Born           2   1.6206542633128230E-005
 energy          75        (0.47826169345944219,3.97955531694857510E-003)
 Born           0   288.89303005919680     
 Born           1   1.0903463290330744E-002
 Born           2   1.6540268248618147E-005
 energy          76        (0.49247467099742115,3.97955531694857510E-003)
 Born           0   283.96599799152273     
 Born           1   1.1100468559932249E-002
 Born           2   1.6825211447564433E-005
 energy          77        (0.50668764853540005,3.97955531694857510E-003)
 Born           0   279.06030682360944     
 Born           1   1.1269222790399833E-002
 Born           2   1.7068355758311936E-005
 energy          78        (0.52090062607337906,3.97955531694857510E-003)
 Born           0   274.18009019115169     
 Born           1   1.1413569860830813E-002
 Born           2   1.7275442856399823E-005
 energy          79        (0.53511360361135796,3.97955531694857510E-003)
 Born           0   269.32921945366155     
 Born           1   1.1536702016499938E-002
 Born           2   1.7451235156848075E-005
 energy          80        (0.54932658114933697,3.97955531694857510E-003)
 Born           0   264.51130489167019     
 Born           1   1.1641291535311363E-002
 Born           2   1.7599714580034083E-005
 energy          81        (0.56353955868731587,3.97955531694857510E-003)
 Born           0   259.72969849862437     
 Born           1   1.1729591775080843E-002
 Born           2   1.7724235044834485E-005
 energy          82        (0.57775253622529477,3.97955531694857510E-003)
 Born           0   254.98749818462403     
 Born           1   1.1803515588610300E-002
 Born           2   1.7827640405187282E-005
 energy          83        (0.59196551376327378,3.97955531694857510E-003)
 Born           0   250.28755321265740     
 Born           1   1.1864696800809585E-002
 Born           2   1.7912357132070912E-005
 energy          84        (0.60617849130125268,3.97955531694857510E-003)
 Born           0   246.33735963309417     
 Born           1   1.1914538863745983E-002
 Born           2   1.7980467334409483E-005
 energy          85        (0.62039146883923169,3.97955531694857510E-003)
 Born           0   250.04761729496425     
 Born           1   1.1954253701560308E-002
 Born           2   1.8033767071395418E-005
 energy          86        (0.63460444637721058,3.97955531694857510E-003)
 Born           0   253.30042178860413     
 Born           1   1.1984892975659790E-002
 Born           2   1.8073813354764011E-005
 energy          87        (0.64881742391518960,3.97955531694857510E-003)
 Born           0   256.14124385542164     
 Born           1   1.2007373439589542E-002
 Born           2   1.8101962034602763E-005
 energy          88        (0.66303040145316849,3.97955531694857510E-003)
 Born           0   258.60994099611435     
 Born           1   1.2022497645941595E-002
 Born           2   1.8119398874042743E-005
 energy          89        (0.67724337899114739,3.97955531694857510E-003)
 Born           0   260.74159060699839     
 Born           1   1.2030970968829626E-002
 Born           2   1.8127165027110308E-005
 energy          90        (0.69145635652912640,3.97955531694857510E-003)
 Born           0   262.56717953495462     
 Born           1   1.2033415683836006E-002
 Born           2   1.8126178062069750E-005
 energy          91        (0.70566933406710530,3.97955531694857510E-003)
 Born           0   264.11417806136598     
 Born           1   1.2030382681536857E-002
 Born           2   1.8117249441716027E-005
 energy          92        (0.71988231160508431,3.97955531694857510E-003)
 Born           0   265.40702026113411     
 Born           1   1.2022361265344643E-002
 Born           2   1.8101099224998994E-005
 energy          93        (0.73409528914306321,3.97955531694857510E-003)
 Born           0   266.46750805319022     
 Born           1   1.2009787388935253E-002
 Born           2   1.8078368322291864E-005
 energy          94        (0.74830826668104222,3.97955531694857510E-003)
 Born           0   267.31515269770813     
 Born           1   1.1993050615245672E-002
 Born           2   1.8049628791280613E-005
 energy          95        (0.76252124421902112,3.97955531694857510E-003)
 Born           0   267.96746473591122     
 Born           1   1.1972500022369728E-002
 Born           2   1.8015392792195267E-005
 energy          96        (0.77673422175700013,3.97955531694857510E-003)
 Born           0   268.44020121579547     
 Born           1   1.1948449237184366E-002
 Born           2   1.7976119946556622E-005

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.91792503
          p =  1.23764093
          d = 10.00441754
          ns  -0.01144241
          -------------------
          TOT 12.14854110

############################################

 Sum of valence charges of atoms (local summation)   12.148541104347276     
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :   1 OUT OF   1 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 12.148579

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =   -16.851421

                old E Fermi   0.7767342218 Delta E_F =  -0.50000000E-01
                new E FERMI   0.8267342218  DOS(E_F) =     2.788994
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

===============================================================================
                   MADELUNG POTENTIALS (spherically averaged) 

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1  -16.851421     0.000000
 ICC in VMADELBLK           0
                         ------------------------------

===============================================================================
 in espcb:           1           0           1           1
 in espcb:           2           0           1           1
 in espcb:           3           0           1           1
 in espcb:           4           1           1           1
 in espcb:           5           1           1           1
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 ATOM=           1 LAMBDA_XC=   1.0000000000000000     
  VOL INT.    22.423340925  VAV INT.  -309.451301721  VMT ZERO    13.800410151
===============================================================================

 MIXSTR   0.0000000000000000     
      rms-error for atom  1 :v+ + v- =  6.9773D+00
      rms-error non spherical contribution for atom   1 :v+ + v- =  5.6888D-02
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  6.9775D+00
-------------------------------------------------------------------------------
                    mixing factor used :     0.00D+00
===============================================================================

 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           3
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          18
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1448.25783420 p =  -425.76205560

       valence  contribution :  s =    13.27409715 p =     0.47572089
                                d =     2.18078923
                                ns     -0.00445301
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1858.09373555
                                   band energy per atom :   15.9261542512

     coulomb  contribution :   0    101.56411456  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.06809821
     --------------------------------------------------------------------
     tot. coulomb contribution :    101.63221278

     ex.-cor. contribution :   0    -17.52579090  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00645548
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -17.51933542

     eff. pot. contribution     :   -674.39494074
     total double counting contribution                 :   -590.28206339
                                   sum of band energies :   15.9261542512
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -2448.37579894
                                eV  :           -33312.11144522
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
