# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231109085117
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,2.51161406545832439E-002)
 Born           0   1824.8025664004608     
 Born           1   8.6051920049467642E-002
 Born           2   1.4962573631828894E-004
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.11142754887456011)
 Born           0   1825.0335810812292     
 Born           1   8.5773682644144825E-002
 Born           2   1.4764205805304530E-004
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.19773895709453695)
 Born           0   1825.5583808831366     
 Born           1   8.5507904205181715E-002
 Born           2   1.4569586159088972E-004
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.49881589096373113,0.22285509774912021)
 Born           0   1824.7602133684768     
 Born           1   8.5393705795178035E-002
 Born           2   1.4507474238900021E-004
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.49377478716723500,0.22285509774912021)
 Born           0   1820.4805208529187     
 Born           1   8.5225554511952531E-002
 Born           2   1.4480263255566960E-004
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.48476155536242305,0.22285509774912021)
 Born           0   1812.8511360052019     
 Born           1   8.4925609974213709E-002
 Born           2   1.4431712522558788E-004
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.47186971101545155,0.22285509774912021)
 Born           0   1801.9886098626137     
 Born           1   8.4498148096436299E-002
 Born           2   1.4362490848526140E-004
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.45523566138888638,0.22285509774912021)
 Born           0   1788.0594661559599     
 Born           1   8.3949291932882572E-002
 Born           2   1.4273551513035074E-004
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9             (-0.43503567156849765,0.22285509774912021)
 Born           0   1771.2745903271334     
 Born           1   8.3286809622011002E-002
 Born           2   1.4166095378242952E-004
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10             (-0.41148384631596086,0.22285509774912021)
 Born           0   1751.8838371108236     
 Born           1   8.2519923811531698E-002
 Born           2   1.4041534870006404E-004
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11             (-0.38482983251436570,0.22285509774912021)
 Born           0   1730.1699591228462     
 Born           1   8.1659095409488153E-002
 Born           2   1.3901453082723852E-004
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12             (-0.35535616538029330,0.22285509774912021)
 Born           0   1706.4420151110603     
 Born           1   8.0715785937606019E-002
 Born           2   1.3747558912472532E-004
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13             (-0.32337527102426827,0.22285509774912021)
 Born           0   1681.0284987163930     
 Born           1   7.9702206301862338E-002
 Born           2   1.3581639748477345E-004
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14             (-0.28922615367966764,0.22285509774912021)
 Born           0   1654.2704344635151     
 Born           1   7.8631061015434003E-002
 Born           2   1.3405514018638957E-004
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15             (-0.25327080174341721,0.22285509774912021)
 Born           0   1626.5146727420215     
 Born           1   7.7515298581903924E-002
 Born           2   1.3220986892297453E-004
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16             (-0.21589035040077142,0.22285509774912021)
 Born           0   1598.1075884024756     
 Born           1   7.6367882260987327E-002
 Born           2   1.3029815687314245E-004
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17             (-0.17748104138818932,0.22285509774912021)
 Born           0   1569.3893521061225     
 Born           1   7.5201602201221546E-002
 Born           2   1.2833696564745875E-004
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18             (-0.13845002267001069,0.22285509774912021)
 Born           0   1540.6889030307116     
 Born           1   7.4028959615046339E-002
 Born           2   1.2634292054187262E-004
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19        (-9.92110325294502937E-002,0.22285509774912021)
 Born           0   1512.3197092287417     
 Born           1   7.2862157956797152E-002
 Born           2   1.2433322260913909E-004
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20        (-6.01800138112716931E-002,0.22285509774912021)
 Born           0   1484.5763610952292     
 Born           1   7.1713208889128743E-002
 Born           2   1.2232723759925587E-004
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21        (-2.17707047986895746E-002,0.22285509774912021)
 Born           0   1457.7320069442119     
 Born           1   7.0594069746235166E-002
 Born           2   1.2034814615565300E-004
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (1.56097465439561881E-002,0.22285509774912021)
 Born           0   1432.0366093936427     
 Born           1   6.9516615251556779E-002
 Born           2   1.1842322672156011E-004
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (5.15650984802065587E-002,0.22285509774912021)
 Born           0   1407.7159763583893     
 Born           1   6.8492288180830835E-002
 Born           2   1.1658165860473654E-004
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (8.57142158248072189E-002,0.22285509774912021)
 Born           0   1384.9714973516739     
 Born           1   6.7531549799896395E-002
 Born           2   1.1485073817028598E-004
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25              (0.11769511018083224,0.22285509774912021)
 Born           0   1363.9804913505786     
 Born           1   6.6643452759912375E-002
 Born           2   1.1325285017688785E-004
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26              (0.14716877731490474,0.22285509774912021)
 Born           0   1344.8970487250556     
 Born           1   6.5835521366033600E-002
 Born           2   1.1180453959315163E-004
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27              (0.17382279111649987,0.22285509774912021)
 Born           0   1327.8532332486227     
 Born           1   6.5113873807000594E-002
 Born           2   1.1051723127131297E-004
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28              (0.19737461636903664,0.22285509774912021)
 Born           0   1312.9605060721017     
 Born           1   6.4483435235472134E-002
 Born           2   1.0939853731529378E-004
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29              (0.21757460618942540,0.22285509774912021)
 Born           0   1300.3112414235768     
 Born           1   6.3948141811131828E-002
 Born           2   1.0845346506702966E-004
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30              (0.23420865581599060,0.22285509774912021)
 Born           0   1289.9802189480497     
 Born           1   6.3511101176441265E-002
 Born           2   1.0768530578600875E-004
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31              (0.24710050016296201,0.22285509774912021)
 Born           0   1282.0259906820227     
 Born           1   6.3174708302016075E-002
 Born           2   1.0709622070769744E-004
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32              (0.25611373196777393,0.22285509774912021)
 Born           0   1276.4919891683098     
 Born           1   6.2940723103986781E-002
 Born           2   1.0668760085303356E-004
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33              (0.26115483576427012,0.22285509774912021)
 Born           0   1273.4065202526549     
 Born           1   6.2810284627519156E-002
 Born           2   1.0646021529433604E-004
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34              (0.28014131135760073,0.22285509774912021)
 Born           0   1261.8477805506882     
 Born           1   6.2321761606768514E-002
 Born           2   1.0561119524537114E-004
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35              (0.34120421465019013,0.22285509774912021)
 Born           0   1225.3312084963279     
 Born           1   6.0779627588341517E-002
 Born           2   1.0295787882145099E-004
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36              (0.40093994741267797,0.22285509774912021)
 Born           0   1190.5589014834509     
 Born           1   5.9312534789466922E-002
 Born           2   1.0047042829683709E-004
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37              (0.41434676080053900,0.20693687648132592)
 Born           0   1182.9371577273696     
 Born           1   5.9000263983055010E-002
 Born           2   9.9984485256227219E-005
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38              (0.41434676080053900,0.17510043394573729)
 Born           0   1183.0642251969693     
 Born           1   5.9022422173509857E-002
 Born           2   1.0009265495379496E-004
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39              (0.41434676080053900,0.14326399141014870)
 Born           0   1183.2097898902582     
 Born           1   5.9043136541600920E-002
 Born           2   1.0018807774839828E-004
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40              (0.41434676080053900,0.11142754887456011)
 Born           0   1183.3716085909243     
 Born           1   5.9062147965317835E-002
 Born           2   1.0026950423484681E-004
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41         (0.41434676080053900,7.95911063389714984E-002)
 Born           0   1183.5472871359300     
 Born           1   5.9079205048034454E-002
 Born           2   1.0033578246813399E-004
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42         (0.41434676080053900,4.77546638033829046E-002)
 Born           0   1183.7342698411576     
 Born           1   5.9094071901998411E-002
 Born           2   1.0038591681891844E-004
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43         (0.41434676080053900,1.59182212677943004E-002)
 Born           0   1183.9298287094111     
 Born           1   5.9106535459503805E-002
 Born           2   1.0041912440626737E-004
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.50000000    0.02511614
TBREF: GREF for energy:    2   -0.50000000    0.11142755
TBREF: GREF for energy:    3   -0.50000000    0.19773896
TBREF: GREF for energy:    4   -0.49881589    0.22285510
TBREF: GREF for energy:    5   -0.49377479    0.22285510
TBREF: GREF for energy:    6   -0.48476156    0.22285510
TBREF: GREF for energy:    7   -0.47186971    0.22285510
TBREF: GREF for energy:    8   -0.45523566    0.22285510
TBREF: GREF for energy:    9   -0.43503567    0.22285510
TBREF: GREF for energy:   10   -0.41148385    0.22285510
TBREF: GREF for energy:   11   -0.38482983    0.22285510
TBREF: GREF for energy:   12   -0.35535617    0.22285510
TBREF: GREF for energy:   13   -0.32337527    0.22285510
TBREF: GREF for energy:   14   -0.28922615    0.22285510
TBREF: GREF for energy:   15   -0.25327080    0.22285510
TBREF: GREF for energy:   16   -0.21589035    0.22285510
TBREF: GREF for energy:   17   -0.17748104    0.22285510
TBREF: GREF for energy:   18   -0.13845002    0.22285510
TBREF: GREF for energy:   19   -0.09921103    0.22285510
TBREF: GREF for energy:   20   -0.06018001    0.22285510
TBREF: GREF for energy:   21   -0.02177070    0.22285510
TBREF: GREF for energy:   22    0.01560975    0.22285510
TBREF: GREF for energy:   23    0.05156510    0.22285510
TBREF: GREF for energy:   24    0.08571422    0.22285510
TBREF: GREF for energy:   25    0.11769511    0.22285510
TBREF: GREF for energy:   26    0.14716878    0.22285510
TBREF: GREF for energy:   27    0.17382279    0.22285510
TBREF: GREF for energy:   28    0.19737462    0.22285510
TBREF: GREF for energy:   29    0.21757461    0.22285510
TBREF: GREF for energy:   30    0.23420866    0.22285510
TBREF: GREF for energy:   31    0.24710050    0.22285510
TBREF: GREF for energy:   32    0.25611373    0.22285510
TBREF: GREF for energy:   33    0.26115484    0.22285510
TBREF: GREF for energy:   34    0.28014131    0.22285510
TBREF: GREF for energy:   35    0.34120421    0.22285510
TBREF: GREF for energy:   36    0.40093995    0.22285510
TBREF: GREF for energy:   37    0.41434676    0.20693688
TBREF: GREF for energy:   38    0.41434676    0.17510043
TBREF: GREF for energy:   39    0.41434676    0.14326399
TBREF: GREF for energy:   40    0.41434676    0.11142755
TBREF: GREF for energy:   41    0.41434676    0.07959111
TBREF: GREF for energy:   42    0.41434676    0.04775466
TBREF: GREF for energy:   43    0.41434676    0.01591822
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =  -0.500000   0.025116 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   2 ENERGY =  -0.500000   0.111428 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =   3 ENERGY =  -0.500000   0.197739 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   4 ENERGY =  -0.498816   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.493775   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.484762   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.471870   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.455236   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.435036   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =  -0.411484   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =  -0.384830   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =  -0.355356   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =  -0.323375   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =  -0.289226   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =  -0.253271   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =  -0.215890   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =  -0.177481   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =  -0.138450   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =  -0.099211   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =  -0.060180   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =  -0.021771   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  22 ENERGY =   0.015610   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  23 ENERGY =   0.051565   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  24 ENERGY =   0.085714   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  25 ENERGY =   0.117695   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  26 ENERGY =   0.147169   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  27 ENERGY =   0.173823   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  28 ENERGY =   0.197375   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  29 ENERGY =   0.217575   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  30 ENERGY =   0.234209   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  31 ENERGY =   0.247101   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  32 ENERGY =   0.256114   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  33 ENERGY =   0.261155   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  34 ENERGY =   0.280141   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  35 ENERGY =   0.341204   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  36 ENERGY =   0.400940   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  37 ENERGY =   0.414347   0.206937 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  38 ENERGY =   0.414347   0.175100 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  39 ENERGY =   0.414347   0.143264 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  40 ENERGY =   0.414347   0.111428 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  41 ENERGY =   0.414347   0.079591 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  42 ENERGY =   0.414347   0.047755 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  43 ENERGY =   0.414347   0.015918 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1       (-0.50000000000000000,2.51161406545832439E-002)
 Born           0   1824.8025664004608     
 Born           1   8.6051920049467642E-002
 Born           2   1.4962573631828894E-004
 energy           2            (-0.50000000000000000,0.11142754887456011)
 Born           0   1825.0335810812292     
 Born           1   8.5773682644144825E-002
 Born           2   1.4764205805304530E-004
 energy           3            (-0.50000000000000000,0.19773895709453695)
 Born           0   1825.5583808831366     
 Born           1   8.5507904205181715E-002
 Born           2   1.4569586159088972E-004
 energy           4            (-0.49881589096373113,0.22285509774912021)
 Born           0   1824.7602133684768     
 Born           1   8.5393705795178035E-002
 Born           2   1.4507474238900021E-004
 energy           5            (-0.49377478716723500,0.22285509774912021)
 Born           0   1820.4805208529187     
 Born           1   8.5225554511952531E-002
 Born           2   1.4480263255566960E-004
 energy           6            (-0.48476155536242305,0.22285509774912021)
 Born           0   1812.8511360052019     
 Born           1   8.4925609974213709E-002
 Born           2   1.4431712522558788E-004
 energy           7            (-0.47186971101545155,0.22285509774912021)
 Born           0   1801.9886098626137     
 Born           1   8.4498148096436299E-002
 Born           2   1.4362490848526140E-004
 energy           8            (-0.45523566138888638,0.22285509774912021)
 Born           0   1788.0594661559599     
 Born           1   8.3949291932882572E-002
 Born           2   1.4273551513035074E-004
 energy           9            (-0.43503567156849765,0.22285509774912021)
 Born           0   1771.2745903271334     
 Born           1   8.3286809622011002E-002
 Born           2   1.4166095378242952E-004
 energy          10            (-0.41148384631596086,0.22285509774912021)
 Born           0   1751.8838371108236     
 Born           1   8.2519923811531698E-002
 Born           2   1.4041534870006404E-004
 energy          11            (-0.38482983251436570,0.22285509774912021)
 Born           0   1730.1699591228462     
 Born           1   8.1659095409488153E-002
 Born           2   1.3901453082723852E-004
 energy          12            (-0.35535616538029330,0.22285509774912021)
 Born           0   1706.4420151110603     
 Born           1   8.0715785937606019E-002
 Born           2   1.3747558912472532E-004
 energy          13            (-0.32337527102426827,0.22285509774912021)
 Born           0   1681.0284987163930     
 Born           1   7.9702206301862338E-002
 Born           2   1.3581639748477345E-004
 energy          14            (-0.28922615367966764,0.22285509774912021)
 Born           0   1654.2704344635151     
 Born           1   7.8631061015434003E-002
 Born           2   1.3405514018638957E-004
 energy          15            (-0.25327080174341721,0.22285509774912021)
 Born           0   1626.5146727420215     
 Born           1   7.7515298581903924E-002
 Born           2   1.3220986892297453E-004
 energy          16            (-0.21589035040077142,0.22285509774912021)
 Born           0   1598.1075884024756     
 Born           1   7.6367882260987327E-002
 Born           2   1.3029815687314245E-004
 energy          17            (-0.17748104138818932,0.22285509774912021)
 Born           0   1569.3893521061225     
 Born           1   7.5201602201221546E-002
 Born           2   1.2833696564745875E-004
 energy          18            (-0.13845002267001069,0.22285509774912021)
 Born           0   1540.6889030307116     
 Born           1   7.4028959615046339E-002
 Born           2   1.2634292054187262E-004
 energy          19       (-9.92110325294502937E-002,0.22285509774912021)
 Born           0   1512.3197092287417     
 Born           1   7.2862157956797152E-002
 Born           2   1.2433322260913909E-004
 energy          20       (-6.01800138112716931E-002,0.22285509774912021)
 Born           0   1484.5763610952292     
 Born           1   7.1713208889128743E-002
 Born           2   1.2232723759925587E-004
 energy          21       (-2.17707047986895746E-002,0.22285509774912021)
 Born           0   1457.7320069442119     
 Born           1   7.0594069746235166E-002
 Born           2   1.2034814615565300E-004
 energy          22        (1.56097465439561881E-002,0.22285509774912021)
 Born           0   1432.0366093936427     
 Born           1   6.9516615251556779E-002
 Born           2   1.1842322672156011E-004
 energy          23        (5.15650984802065587E-002,0.22285509774912021)
 Born           0   1407.7159763583893     
 Born           1   6.8492288180830835E-002
 Born           2   1.1658165860473654E-004
 energy          24        (8.57142158248072189E-002,0.22285509774912021)
 Born           0   1384.9714973516739     
 Born           1   6.7531549799896395E-002
 Born           2   1.1485073817028598E-004
 energy          25             (0.11769511018083224,0.22285509774912021)
 Born           0   1363.9804913505786     
 Born           1   6.6643452759912375E-002
 Born           2   1.1325285017688785E-004
 energy          26             (0.14716877731490474,0.22285509774912021)
 Born           0   1344.8970487250556     
 Born           1   6.5835521366033600E-002
 Born           2   1.1180453959315163E-004
 energy          27             (0.17382279111649987,0.22285509774912021)
 Born           0   1327.8532332486227     
 Born           1   6.5113873807000594E-002
 Born           2   1.1051723127131297E-004
 energy          28             (0.19737461636903664,0.22285509774912021)
 Born           0   1312.9605060721017     
 Born           1   6.4483435235472134E-002
 Born           2   1.0939853731529378E-004
 energy          29             (0.21757460618942540,0.22285509774912021)
 Born           0   1300.3112414235768     
 Born           1   6.3948141811131828E-002
 Born           2   1.0845346506702966E-004
 energy          30             (0.23420865581599060,0.22285509774912021)
 Born           0   1289.9802189480497     
 Born           1   6.3511101176441265E-002
 Born           2   1.0768530578600875E-004
 energy          31             (0.24710050016296201,0.22285509774912021)
 Born           0   1282.0259906820227     
 Born           1   6.3174708302016075E-002
 Born           2   1.0709622070769744E-004
 energy          32             (0.25611373196777393,0.22285509774912021)
 Born           0   1276.4919891683098     
 Born           1   6.2940723103986781E-002
 Born           2   1.0668760085303356E-004
 energy          33             (0.26115483576427012,0.22285509774912021)
 Born           0   1273.4065202526549     
 Born           1   6.2810284627519156E-002
 Born           2   1.0646021529433604E-004
 energy          34             (0.28014131135760073,0.22285509774912021)
 Born           0   1261.8477805506882     
 Born           1   6.2321761606768514E-002
 Born           2   1.0561119524537114E-004
 energy          35             (0.34120421465019013,0.22285509774912021)
 Born           0   1225.3312084963279     
 Born           1   6.0779627588341517E-002
 Born           2   1.0295787882145099E-004
 energy          36             (0.40093994741267797,0.22285509774912021)
 Born           0   1190.5589014834509     
 Born           1   5.9312534789466922E-002
 Born           2   1.0047042829683709E-004
 energy          37             (0.41434676080053900,0.20693687648132592)
 Born           0   1182.9371577273696     
 Born           1   5.9000263983055010E-002
 Born           2   9.9984485256227219E-005
 energy          38             (0.41434676080053900,0.17510043394573729)
 Born           0   1183.0642251969693     
 Born           1   5.9022422173509857E-002
 Born           2   1.0009265495379496E-004
 energy          39             (0.41434676080053900,0.14326399141014870)
 Born           0   1183.2097898902582     
 Born           1   5.9043136541600920E-002
 Born           2   1.0018807774839828E-004
 energy          40             (0.41434676080053900,0.11142754887456011)
 Born           0   1183.3716085909243     
 Born           1   5.9062147965317835E-002
 Born           2   1.0026950423484681E-004
 energy          41        (0.41434676080053900,7.95911063389714984E-002)
 Born           0   1183.5472871359300     
 Born           1   5.9079205048034454E-002
 Born           2   1.0033578246813399E-004
 energy          42        (0.41434676080053900,4.77546638033829046E-002)
 Born           0   1183.7342698411576     
 Born           1   5.9094071901998411E-002
 Born           2   1.0038591681891844E-004
 energy          43        (0.41434676080053900,1.59182212677943004E-002)
 Born           0   1183.9298287094111     
 Born           1   5.9106535459503805E-002
 Born           2   1.0041912440626737E-004

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

   ATOM        Ne        
   ==========================
      1   s =  0.71242970
          p =  0.67916176
          d =  9.60858131
          f =  0.06719031
          ns  -0.02778746
          -------------------
          TOT 11.03957562

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

 Sum of valence charges of atoms (local summation)   11.039575623973223     

##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000

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

===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell = 29.039576

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =     0.039576

                old E Fermi   0.4143467608 Delta E_F =   0.55572594E-02
                new E FERMI   0.4087895014  DOS(E_F) =     7.121428
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1    0.039576    -0.013538
 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.    22.343768184  VAV INT.   -15.341158920  VMT ZERO     0.686596764
===============================================================================

 MIXSTR   1.0000000000000000E-002
      rms-error for atom  1 :v+ + v- =  1.2581D-01
      rms-error non spherical contribution for atom   1 :v+ + v- =  8.0337D-02
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  1.4927D-01
-------------------------------------------------------------------------------
                    mixing factor used :     1.00D-02
===============================================================================

 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
 POT_NS_CUTOFF INFO: cutting ns component          26
 POT_NS_CUTOFF INFO: cutting ns component          27
 POT_NS_CUTOFF INFO: cutting ns component          28
 POT_NS_CUTOFF INFO: cutting ns component          29
 POT_NS_CUTOFF INFO: cutting ns component          30
 POT_NS_CUTOFF INFO: cutting ns component          31
 POT_NS_CUTOFF INFO: cutting ns component          32
 POT_NS_CUTOFF INFO: cutting ns component          33
 POT_NS_CUTOFF INFO: cutting ns component          34
 POT_NS_CUTOFF INFO: cutting ns component          35
 POT_NS_CUTOFF INFO: cutting ns component          36
 POT_NS_CUTOFF INFO: cutting ns component          37
 POT_NS_CUTOFF INFO: cutting ns component          38
 POT_NS_CUTOFF INFO: cutting ns component          39
 POT_NS_CUTOFF INFO: cutting ns component          40
 POT_NS_CUTOFF INFO: cutting ns component          41
 POT_NS_CUTOFF INFO: cutting ns component          42
 POT_NS_CUTOFF INFO: cutting ns component          44
 POT_NS_CUTOFF INFO: cutting ns component          45
 POT_NS_CUTOFF INFO: cutting ns component          46
 POT_NS_CUTOFF INFO: cutting ns component          48
 POT_NS_CUTOFF INFO: cutting ns component          49
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.23217954 p =  -431.44412691

       valence  contribution :  s =     0.01374896 p =     0.09981163
                                d =     1.95574009 f =     0.01410328
                                ns     -0.00438566
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.59728814
                                   band energy per atom :    2.0790183031

     coulomb  contribution :   0   1432.97866066  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00244979  5      0.00000000
                               6      0.00006886
     --------------------------------------------------------------------
     tot. coulomb contribution :   1432.97627973

     ex.-cor. contribution :   0   -130.64045842  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.01359005  5     -0.00000000
                               6     -0.00059250
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.62746087

     eff. pot. contribution     :  -2706.64158112
     total double counting contribution                 :  -1404.29276225
                                   sum of band energies :    2.0790183031
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89005039
                                eV  :           -44965.67304766
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
