# serial: JuKKR__intel_20190625155335
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,2.511614065458324E-002)
 Born           0   1056.61906930681     
 Born           1  3.240751631300053E-002
 Born           2  4.977713222764044E-005
 writing tmat to file           1           1           1           9
           9
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.111427548874560)
 Born           0   1052.89890632428     
 Born           1  3.227722309891495E-002
 Born           2  4.933855157997314E-005
 writing tmat to file           2           1           1           9
           9
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.197738957094537)
 Born           0   1045.09262699732     
 Born           1  3.206670094308069E-002
 Born           2  4.877518276910283E-005
 writing tmat to file           3           1           1           9
           9
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.498815890963731,0.222855097749120)
 Born           0   1041.72879797326     
 Born           1  3.197928064094666E-002
 Born           2  4.857219221293043E-005
 writing tmat to file           4           1           1           9
           9
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.493774787167235,0.222855097749120)
 Born           0   1039.65038325443     
 Born           1  3.191681626414702E-002
 Born           2  4.847945623947513E-005
 writing tmat to file           5           1           1           9
           9
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.484761555362423,0.222855097749120)
 Born           0   1035.96685182215     
 Born           1  3.180584533952133E-002
 Born           2  4.831472560830362E-005
 writing tmat to file           6           1           1           9
           9
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.471869711015452,0.222855097749120)
 Born           0   1030.77144648268     
 Born           1  3.164871968897641E-002
 Born           2  4.808152252854965E-005
 writing tmat to file           7           1           1           9
           9
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.455235661388886,0.222855097749120)
 Born           0   1024.19692421615     
 Born           1  3.144879237424393E-002
 Born           2  4.778486403605828E-005
 writing tmat to file           8           1           1           9
           9
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-0.435035671568498,0.222855097749120)
 Born           0   1016.41159673767     
 Born           1  3.121031349863711E-002
 Born           2  4.743110082787517E-005
 writing tmat to file           9           1           1           9
           9
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (-0.411483846315961,0.222855097749120)
 Born           0   1007.61490680017     
 Born           1  3.093831625050379E-002
 Born           2  4.702773991218556E-005
 writing tmat to file          10           1           1           9
           9
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (-0.384829832514366,0.222855097749120)
 Born           0   998.031848732184     
 Born           1  3.063847288915052E-002
 Born           2  4.658321880945623E-005
 writing tmat to file          11           1           1           9
           9
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (-0.355356165380293,0.222855097749120)
 Born           0   987.905857134801     
 Born           1  3.031691093526322E-002
 Born           2  4.610661679805457E-005
 writing tmat to file          12           1           1           9
           9
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (-0.323375271024268,0.222855097749120)
 Born           0   977.489504133891     
 Born           1  2.997997328879404E-002
 Born           2  4.560727675615991E-005
 writing tmat to file          13           1           1           9
           9
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (-0.289226153679668,0.222855097749120)
 Born           0   967.031840303746     
 Born           1  2.963389416364072E-002
 Born           2  4.509429501433313E-005
 writing tmat to file          14           1           1           9
           9
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (-0.253270801743417,0.222855097749120)
 Born           0   956.760444162086     
 Born           1  2.928434499821772E-002
 Born           2  4.457580941884595E-005
 writing tmat to file          15           1           1           9
           9
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (-0.215890350400771,0.222855097749120)
 Born           0   946.855169582413     
 Born           1  2.893578054484782E-002
 Born           2  4.405798547083207E-005
 writing tmat to file          16           1           1           9
           9
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (-0.177481041388189,0.222855097749120)
 Born           0   937.409297836272     
 Born           1  2.859048869083271E-002
 Born           2  4.354356708480437E-005
 writing tmat to file          17           1           1           9
           9
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (-0.138450022670011,0.222855097749120)
 Born           0   928.372852228909     
 Born           1  2.824723301230170E-002
 Born           2  4.302985147642630E-005
 writing tmat to file          18           1           1           9
           9
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (-9.921103252945032E-002,0.222855097749120)
 Born           0   919.473862588739     
 Born           1  2.789941561090014E-002
 Born           2  4.250601879177616E-005
 writing tmat to file          19           1           1           9
           9
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (-6.018001381127167E-002,0.222855097749120)
 Born           0   910.120222882105     
 Born           1  2.753287027356090E-002
 Born           2  4.195000087221618E-005
 writing tmat to file          20           1           1           9
           9
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (-2.177070479868955E-002,0.222855097749120)
 Born           0   899.304307626609     
 Born           1  2.712387918048939E-002
 Born           2  4.132570961390034E-005
 writing tmat to file          21           1           1           9
           9
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (1.560974654395617E-002,0.222855097749120)
 Born           0   885.571471195426     
 Born           1  2.663894169145013E-002
 Born           2  4.058271213905081E-005
 writing tmat to file          22           1           1           9
           9
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (5.156509848020660E-002,0.222855097749120)
 Born           0   867.163836675823     
 Born           1  2.603899007954576E-002
 Born           2  3.966223287978727E-005
 writing tmat to file          23           1           1           9
           9
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (8.571421582480726E-002,0.222855097749120)
 Born           0   842.459893639961     
 Born           1  2.529078486276443E-002
 Born           2  3.851378280844840E-005
 writing tmat to file          24           1           1           9
           9
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25  (0.117695110180832,0.222855097749120)
 Born           0   810.697291665282     
 Born           1  2.438459407518754E-002
 Born           2  3.712163755041068E-005
 writing tmat to file          25           1           1           9
           9
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26  (0.147168777314905,0.222855097749120)
 Born           0   772.664406579503     
 Born           1  2.334964056284302E-002
 Born           2  3.552877682079738E-005
 writing tmat to file          26           1           1           9
           9
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27  (0.173822791116500,0.222855097749120)
 Born           0   730.837270345115     
 Born           1  2.225434791832164E-002
 Born           2  3.383847090707434E-005
 writing tmat to file          27           1           1           9
           9
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28  (0.197374616369037,0.222855097749120)
 Born           0   688.718339643139     
 Born           1  2.118683317306330E-002
 Born           2  3.218567538158753E-005
 writing tmat to file          28           1           1           9
           9
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29  (0.217574606189425,0.222855097749120)
 Born           0   649.765301422140     
 Born           1  2.022736597155723E-002
 Born           2  3.069514750288952E-005
 writing tmat to file          29           1           1           9
           9
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30  (0.234208655815991,0.222855097749120)
 Born           0   616.575455031802     
 Born           1  1.942998995340053E-002
 Born           2  2.945252237435786E-005
 writing tmat to file          30           1           1           9
           9
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31  (0.247100500162962,0.222855097749120)
 Born           0   590.653348240908     
 Born           1  1.882010476580787E-002
 Born           2  2.849954198631203E-005
 writing tmat to file          31           1           1           9
           9
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32  (0.256113731967774,0.222855097749120)
 Born           0   572.629422311901     
 Born           1  1.840283043140572E-002
 Born           2  2.784620050686391E-005
 writing tmat to file          32           1           1           9
           9
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33  (0.261154835764270,0.222855097749120)
 Born           0   562.633813779496     
 Born           1  1.817386949976567E-002
 Born           2  2.748723590061533E-005
 writing tmat to file          33           1           1           9
           9
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34  (0.280141311357601,0.222855097749120)
 Born           0   525.900434798819     
 Born           1  1.734793772729920E-002
 Born           2  2.618946139810722E-005
 writing tmat to file          34           1           1           9
           9
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35  (0.341204214650190,0.222855097749120)
 Born           0   425.156249709103     
 Born           1  1.521891675723642E-002
 Born           2  2.282214046891120E-005
 writing tmat to file          35           1           1           9
           9
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36  (0.400939947412678,0.222855097749120)
 Born           0   360.186921286346     
 Born           1  1.395895567197972E-002
 Born           2  2.081621788968903E-005
 writing tmat to file          36           1           1           9
           9
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37  (0.414346760800539,0.206936876481326)
 Born           0   337.879588981852     
 Born           1  1.346018864517685E-002
 Born           2  2.003757042357610E-005
 writing tmat to file          37           1           1           9
           9
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38  (0.414346760800539,0.175100433945737)
 Born           0   309.670348173238     
 Born           1  1.276017943507023E-002
 Born           2  1.895213301510895E-005
 writing tmat to file          38           1           1           9
           9
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39  (0.414346760800539,0.143263991410149)
 Born           0   295.183038413332     
 Born           1  1.194115113182987E-002
 Born           2  1.767203942493576E-005
 writing tmat to file          39           1           1           9
           9
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40  (0.414346760800539,0.111427548874560)
 Born           0   297.994666609694     
 Born           1  1.102222821810596E-002
 Born           2  1.622283753868937E-005
 writing tmat to file          40           1           1           9
           9
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41  (0.414346760800539,7.959110633897150E-002)
 Born           0   301.162883042500     
 Born           1  1.007215214151029E-002
 Born           2  1.470866274873526E-005
 writing tmat to file          41           1           1           9
           9
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42  (0.414346760800539,4.775466380338290E-002)
 Born           0   304.721121097704     
 Born           1  9.236120700316678E-003
 Born           2  1.336054058001178E-005
 writing tmat to file          42           1           1           9
           9
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43  (0.414346760800539,1.591822126779430E-002)
 Born           0   308.706271355065     
 Born           1  8.727264578699287E-003
 Born           2  1.253168192245659E-005
 writing tmat to file          43           1           1           9
           9
           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%
                 |||||
===============================================================================
      ROTGLL : Expand GF for all pairs by rotation and write out (all E-points)
===============================================================================
 
 ************ 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 (-0.500000000000000,2.511614065458324E-002)
 Born           0   1056.61906930681     
 Born           1  3.240751631300053E-002
 Born           2  4.977713222764044E-005
 energy           2 (-0.500000000000000,0.111427548874560)
 Born           0   1052.89890632428     
 Born           1  3.227722309891495E-002
 Born           2  4.933855157997314E-005
 energy           3 (-0.500000000000000,0.197738957094537)
 Born           0   1045.09262699732     
 Born           1  3.206670094308069E-002
 Born           2  4.877518276910283E-005
 energy           4 (-0.498815890963731,0.222855097749120)
 Born           0   1041.72879797326     
 Born           1  3.197928064094666E-002
 Born           2  4.857219221293043E-005
 energy           5 (-0.493774787167235,0.222855097749120)
 Born           0   1039.65038325443     
 Born           1  3.191681626414702E-002
 Born           2  4.847945623947513E-005
 energy           6 (-0.484761555362423,0.222855097749120)
 Born           0   1035.96685182215     
 Born           1  3.180584533952133E-002
 Born           2  4.831472560830362E-005
 energy           7 (-0.471869711015452,0.222855097749120)
 Born           0   1030.77144648268     
 Born           1  3.164871968897641E-002
 Born           2  4.808152252854965E-005
 energy           8 (-0.455235661388886,0.222855097749120)
 Born           0   1024.19692421615     
 Born           1  3.144879237424393E-002
 Born           2  4.778486403605828E-005
 energy           9 (-0.435035671568498,0.222855097749120)
 Born           0   1016.41159673767     
 Born           1  3.121031349863711E-002
 Born           2  4.743110082787517E-005
 energy          10 (-0.411483846315961,0.222855097749120)
 Born           0   1007.61490680017     
 Born           1  3.093831625050379E-002
 Born           2  4.702773991218556E-005
 energy          11 (-0.384829832514366,0.222855097749120)
 Born           0   998.031848732184     
 Born           1  3.063847288915052E-002
 Born           2  4.658321880945623E-005
 energy          12 (-0.355356165380293,0.222855097749120)
 Born           0   987.905857134801     
 Born           1  3.031691093526322E-002
 Born           2  4.610661679805457E-005
 energy          13 (-0.323375271024268,0.222855097749120)
 Born           0   977.489504133891     
 Born           1  2.997997328879404E-002
 Born           2  4.560727675615991E-005
 energy          14 (-0.289226153679668,0.222855097749120)
 Born           0   967.031840303746     
 Born           1  2.963389416364072E-002
 Born           2  4.509429501433313E-005
 energy          15 (-0.253270801743417,0.222855097749120)
 Born           0   956.760444162086     
 Born           1  2.928434499821772E-002
 Born           2  4.457580941884595E-005
 energy          16 (-0.215890350400771,0.222855097749120)
 Born           0   946.855169582413     
 Born           1  2.893578054484782E-002
 Born           2  4.405798547083207E-005
 energy          17 (-0.177481041388189,0.222855097749120)
 Born           0   937.409297836272     
 Born           1  2.859048869083271E-002
 Born           2  4.354356708480437E-005
 energy          18 (-0.138450022670011,0.222855097749120)
 Born           0   928.372852228909     
 Born           1  2.824723301230170E-002
 Born           2  4.302985147642630E-005
 energy          19 (-9.921103252945032E-002,0.222855097749120)
 Born           0   919.473862588739     
 Born           1  2.789941561090014E-002
 Born           2  4.250601879177616E-005
 energy          20 (-6.018001381127167E-002,0.222855097749120)
 Born           0   910.120222882105     
 Born           1  2.753287027356090E-002
 Born           2  4.195000087221618E-005
 energy          21 (-2.177070479868955E-002,0.222855097749120)
 Born           0   899.304307626609     
 Born           1  2.712387918048939E-002
 Born           2  4.132570961390034E-005
 energy          22 (1.560974654395617E-002,0.222855097749120)
 Born           0   885.571471195426     
 Born           1  2.663894169145013E-002
 Born           2  4.058271213905081E-005
 energy          23 (5.156509848020660E-002,0.222855097749120)
 Born           0   867.163836675823     
 Born           1  2.603899007954576E-002
 Born           2  3.966223287978727E-005
 energy          24 (8.571421582480726E-002,0.222855097749120)
 Born           0   842.459893639961     
 Born           1  2.529078486276443E-002
 Born           2  3.851378280844840E-005
 energy          25 (0.117695110180832,0.222855097749120)
 Born           0   810.697291665282     
 Born           1  2.438459407518754E-002
 Born           2  3.712163755041068E-005
 energy          26 (0.147168777314905,0.222855097749120)
 Born           0   772.664406579503     
 Born           1  2.334964056284302E-002
 Born           2  3.552877682079738E-005
 energy          27 (0.173822791116500,0.222855097749120)
 Born           0   730.837270345115     
 Born           1  2.225434791832164E-002
 Born           2  3.383847090707434E-005
 energy          28 (0.197374616369037,0.222855097749120)
 Born           0   688.718339643139     
 Born           1  2.118683317306330E-002
 Born           2  3.218567538158753E-005
 energy          29 (0.217574606189425,0.222855097749120)
 Born           0   649.765301422140     
 Born           1  2.022736597155723E-002
 Born           2  3.069514750288952E-005
 energy          30 (0.234208655815991,0.222855097749120)
 Born           0   616.575455031802     
 Born           1  1.942998995340053E-002
 Born           2  2.945252237435786E-005
 energy          31 (0.247100500162962,0.222855097749120)
 Born           0   590.653348240908     
 Born           1  1.882010476580787E-002
 Born           2  2.849954198631203E-005
 energy          32 (0.256113731967774,0.222855097749120)
 Born           0   572.629422311901     
 Born           1  1.840283043140572E-002
 Born           2  2.784620050686391E-005
 energy          33 (0.261154835764270,0.222855097749120)
 Born           0   562.633813779496     
 Born           1  1.817386949976567E-002
 Born           2  2.748723590061533E-005
 energy          34 (0.280141311357601,0.222855097749120)
 Born           0   525.900434798819     
 Born           1  1.734793772729920E-002
 Born           2  2.618946139810722E-005
 energy          35 (0.341204214650190,0.222855097749120)
 Born           0   425.156249709103     
 Born           1  1.521891675723642E-002
 Born           2  2.282214046891120E-005
 energy          36 (0.400939947412678,0.222855097749120)
 Born           0   360.186921286346     
 Born           1  1.395895567197972E-002
 Born           2  2.081621788968903E-005
 energy          37 (0.414346760800539,0.206936876481326)
 Born           0   337.879588981852     
 Born           1  1.346018864517685E-002
 Born           2  2.003757042357610E-005
 energy          38 (0.414346760800539,0.175100433945737)
 Born           0   309.670348173238     
 Born           1  1.276017943507023E-002
 Born           2  1.895213301510895E-005
 energy          39 (0.414346760800539,0.143263991410149)
 Born           0   295.183038413332     
 Born           1  1.194115113182987E-002
 Born           2  1.767203942493576E-005
 energy          40 (0.414346760800539,0.111427548874560)
 Born           0   297.994666609694     
 Born           1  1.102222821810596E-002
 Born           2  1.622283753868937E-005
 energy          41 (0.414346760800539,7.959110633897150E-002)
 Born           0   301.162883042500     
 Born           1  1.007215214151029E-002
 Born           2  1.470866274873526E-005
 energy          42 (0.414346760800539,4.775466380338290E-002)
 Born           0   304.721121097704     
 Born           1  9.236120700316678E-003
 Born           2  1.336054058001178E-005
 energy          43 (0.414346760800539,1.591822126779430E-002)
 Born           0   308.706271355065     
 Born           1  8.727264578699287E-003
 Born           2  1.253168192245659E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.69784796
          p =  0.65329570
          d =  9.62612596
          ns  -0.00519358
          -------------------
          TOT 10.97207603
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9720760303231     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell = 28.972076
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.027924
 
                old E Fermi   0.4143467608 Delta E_F =  -0.41462942E-02
                new E FERMI   0.4184930550  DOS(E_F) =     6.734681
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.027924    -0.006819
 ac           1           1 -2.417269822180392E-002
 ac           1           2 -1.640438977236689E-019
 ac           1           3  3.500469475126107E-021
 ac           1           4 -6.490694004320704E-020
 ac           1           5 -1.603591175803692E-019
 ac           1           6 -6.892331084767380E-020
 ac           1           7 -4.597017211338539E-016
 ac           1           8 -6.308611872293889E-021
 ac           1           9 -3.426981858038315E-018
 ac           1          10 -3.413147328608048E-021
 ac           1          11  2.726401605185559E-021
 ac           1          12  6.484666656871852E-020
 ac           1          13  8.354296748433371E-022
 ac           1          14  6.678759111765566E-020
 ac           1          15  2.076736881377096E-021
 ac           1          16  6.470742789058531E-020
 ac           1          17 -9.057811735032469E-021
 ac           1          18  9.764887797171413E-021
 ac           1          19  2.977349642432839E-021
 ac           1          20 -6.382543774438966E-021
 ac           1          21  1.872938564861253E-003
 ac           1          22 -2.809984080618211E-021
 ac           1          23  1.131050841303910E-019
 ac           1          24 -1.808050923695156E-021
 ac           1          25  1.582921996937540E-003
 ICC in VMADELBLK           1
                         ------------------------------

===============================================================================
 
                      Writing intercell potential for impurity

                    -------------------------------------------------------
                         1 host atoms, LMPOT = 25 output up to LM = 9
                    -------------------------------------------------------
                                     i host lm  Vint
 
                                      1   1  1  -0.024173
                                             2  -0.000000
                                             3   0.000000
                                             4  -0.000000
                                             5  -0.000000
                                             6  -0.000000
                                             7  -0.000000
                                             8  -0.000000
                                             9  -0.000000
                    -------------------------------------------------------
===============================================================================

 KKRFLEX WRITEOUT
 T
 ac2           1           1          25 -2.417269822180392E-002
 -1.640438977236689E-019  3.500469475126107E-021 -6.490694004320704E-020
 -1.603591175803692E-019 -6.892331084767380E-020 -4.597017211338539E-016
 -6.308611872293889E-021 -3.426981858038315E-018 -3.413147328608048E-021
  2.726401605185559E-021  6.484666656871852E-020  8.354296748433371E-022
  6.678759111765566E-020  2.076736881377096E-021  6.470742789058531E-020
 -9.057811735032469E-021  9.764887797171413E-021  2.977349642432839E-021
 -6.382543774438966E-021  1.872938564861253E-003 -2.809984080618211E-021
  1.131050841303910E-019 -1.808050923695156E-021  1.582921996937540E-003
 ac2           1           1          25 -2.417269822180392E-002
 -1.640438977236689E-019  3.500469475126107E-021 -6.490694004320704E-020
 -1.603591175803692E-019 -6.892331084767380E-020 -4.597017211338539E-016
 -6.308611872293889E-021 -3.426981858038315E-018 -3.413147328608048E-021
  2.726401605185559E-021  6.484666656871852E-020  8.354296748433371E-022
  6.678759111765566E-020  2.076736881377096E-021  6.470742789058531E-020
 -9.057811735032469E-021  9.764887797171413E-021  2.977349642432839E-021
 -6.382543774438966E-021  1.872938564861253E-003 -2.809984080618211E-021
  1.131050841303910E-019 -1.808050923695156E-021  1.582921996937540E-003
 ac2           1           1          25 -2.417269822180392E-002
 -1.640438977236689E-019  3.500469475126107E-021 -6.490694004320704E-020
 -1.603591175803692E-019 -6.892331084767380E-020 -4.597017211338539E-016
 -6.308611872293889E-021 -3.426981858038315E-018 -3.413147328608048E-021
  2.726401605185559E-021  6.484666656871852E-020  8.354296748433371E-022
  6.678759111765566E-020  2.076736881377096E-021  6.470742789058531E-020
 -9.057811735032469E-021  9.764887797171413E-021  2.977349642432839E-021
 -6.382543774438966E-021  1.872938564861253E-003 -2.809984080618211E-021
  1.131050841303910E-019 -1.808050923695156E-021  1.582921996937540E-003
 ac2           1           1          25 -2.417269822180392E-002
 -1.640438977236689E-019  3.500469475126107E-021 -6.490694004320704E-020
 -1.603591175803692E-019 -6.892331084767380E-020 -4.597017211338539E-016
 -6.308611872293889E-021 -3.426981858038315E-018 -3.413147328608048E-021
  2.726401605185559E-021  6.484666656871852E-020  8.354296748433371E-022
  6.678759111765566E-020  2.076736881377096E-021  6.470742789058531E-020
 -9.057811735032469E-021  9.764887797171413E-021  2.977349642432839E-021
 -6.382543774438966E-021  1.872938564861253E-003 -2.809984080618211E-021
  1.131050841303910E-019 -1.808050923695156E-021  1.582921996937540E-003
 ac2           1           1          25 -2.417269822180392E-002
 -1.640438977236689E-019  3.500469475126107E-021 -6.490694004320704E-020
 -1.603591175803692E-019 -6.892331084767380E-020 -4.597017211338539E-016
 -6.308611872293889E-021 -3.426981858038315E-018 -3.413147328608048E-021
  2.726401605185559E-021  6.484666656871852E-020  8.354296748433371E-022
  6.678759111765566E-020  2.076736881377096E-021  6.470742789058531E-020
 -9.057811735032469E-021  9.764887797171413E-021  2.977349642432839E-021
 -6.382543774438966E-021  1.872938564861253E-003 -2.809984080618211E-021
  1.131050841303910E-019 -1.808050923695156E-021  1.582921996937540E-003
 ac2           1           1          25 -2.417269822180392E-002
 -1.640438977236689E-019  3.500469475126107E-021 -6.490694004320704E-020
 -1.603591175803692E-019 -6.892331084767380E-020 -4.597017211338539E-016
 -6.308611872293889E-021 -3.426981858038315E-018 -3.413147328608048E-021
  2.726401605185559E-021  6.484666656871852E-020  8.354296748433371E-022
  6.678759111765566E-020  2.076736881377096E-021  6.470742789058531E-020
 -9.057811735032469E-021  9.764887797171413E-021  2.977349642432839E-021
 -6.382543774438966E-021  1.872938564861253E-003 -2.809984080618211E-021
  1.131050841303910E-019 -1.808050923695156E-021  1.582921996937540E-003
 ac2           1           1          25 -2.417269822180392E-002
 -1.640438977236689E-019  3.500469475126107E-021 -6.490694004320704E-020
 -1.603591175803692E-019 -6.892331084767380E-020 -4.597017211338539E-016
 -6.308611872293889E-021 -3.426981858038315E-018 -3.413147328608048E-021
  2.726401605185559E-021  6.484666656871852E-020  8.354296748433371E-022
  6.678759111765566E-020  2.076736881377096E-021  6.470742789058531E-020
 -9.057811735032469E-021  9.764887797171413E-021  2.977349642432839E-021
 -6.382543774438966E-021  1.872938564861253E-003 -2.809984080618211E-021
  1.131050841303910E-019 -1.808050923695156E-021  1.582921996937540E-003
 ac2           1           1          25 -2.417269822180392E-002
 -1.640438977236689E-019  3.500469475126107E-021 -6.490694004320704E-020
 -1.603591175803692E-019 -6.892331084767380E-020 -4.597017211338539E-016
 -6.308611872293889E-021 -3.426981858038315E-018 -3.413147328608048E-021
  2.726401605185559E-021  6.484666656871852E-020  8.354296748433371E-022
  6.678759111765566E-020  2.076736881377096E-021  6.470742789058531E-020
 -9.057811735032469E-021  9.764887797171413E-021  2.977349642432839E-021
 -6.382543774438966E-021  1.872938564861253E-003 -2.809984080618211E-021
  1.131050841303910E-019 -1.808050923695156E-021  1.582921996937540E-003
 ac2           1           1          25 -2.417269822180392E-002
 -1.640438977236689E-019  3.500469475126107E-021 -6.490694004320704E-020
 -1.603591175803692E-019 -6.892331084767380E-020 -4.597017211338539E-016
 -6.308611872293889E-021 -3.426981858038315E-018 -3.413147328608048E-021
  2.726401605185559E-021  6.484666656871852E-020  8.354296748433371E-022
  6.678759111765566E-020  2.076736881377096E-021  6.470742789058531E-020
 -9.057811735032469E-021  9.764887797171413E-021  2.977349642432839E-021
 -6.382543774438966E-021  1.872938564861253E-003 -2.809984080618211E-021
  1.131050841303910E-019 -1.808050923695156E-021  1.582921996937540E-003
 ac2           1           1          25 -2.417269822180392E-002
 -1.640438977236689E-019  3.500469475126107E-021 -6.490694004320704E-020
 -1.603591175803692E-019 -6.892331084767380E-020 -4.597017211338539E-016
 -6.308611872293889E-021 -3.426981858038315E-018 -3.413147328608048E-021
  2.726401605185559E-021  6.484666656871852E-020  8.354296748433371E-022
  6.678759111765566E-020  2.076736881377096E-021  6.470742789058531E-020
 -9.057811735032469E-021  9.764887797171413E-021  2.977349642432839E-021
 -6.382543774438966E-021  1.872938564861253E-003 -2.809984080618211E-021
  1.131050841303910E-019 -1.808050923695156E-021  1.582921996937540E-003
 ac2           1           1          25 -2.417269822180392E-002
 -1.640438977236689E-019  3.500469475126107E-021 -6.490694004320704E-020
 -1.603591175803692E-019 -6.892331084767380E-020 -4.597017211338539E-016
 -6.308611872293889E-021 -3.426981858038315E-018 -3.413147328608048E-021
  2.726401605185559E-021  6.484666656871852E-020  8.354296748433371E-022
  6.678759111765566E-020  2.076736881377096E-021  6.470742789058531E-020
 -9.057811735032469E-021  9.764887797171413E-021  2.977349642432839E-021
 -6.382543774438966E-021  1.872938564861253E-003 -2.809984080618211E-021
  1.131050841303910E-019 -1.808050923695156E-021  1.582921996937540E-003
 ac2           1           1          25 -2.417269822180392E-002
 -1.640438977236689E-019  3.500469475126107E-021 -6.490694004320704E-020
 -1.603591175803692E-019 -6.892331084767380E-020 -4.597017211338539E-016
 -6.308611872293889E-021 -3.426981858038315E-018 -3.413147328608048E-021
  2.726401605185559E-021  6.484666656871852E-020  8.354296748433371E-022
  6.678759111765566E-020  2.076736881377096E-021  6.470742789058531E-020
 -9.057811735032469E-021  9.764887797171413E-021  2.977349642432839E-021
 -6.382543774438966E-021  1.872938564861253E-003 -2.809984080618211E-021
  1.131050841303910E-019 -1.808050923695156E-021  1.582921996937540E-003
 ac2           1           1          25 -2.417269822180392E-002
 -1.640438977236689E-019  3.500469475126107E-021 -6.490694004320704E-020
 -1.603591175803692E-019 -6.892331084767380E-020 -4.597017211338539E-016
 -6.308611872293889E-021 -3.426981858038315E-018 -3.413147328608048E-021
  2.726401605185559E-021  6.484666656871852E-020  8.354296748433371E-022
  6.678759111765566E-020  2.076736881377096E-021  6.470742789058531E-020
 -9.057811735032469E-021  9.764887797171413E-021  2.977349642432839E-021
 -6.382543774438966E-021  1.872938564861253E-003 -2.809984080618211E-021
  1.131050841303910E-019 -1.808050923695156E-021  1.582921996937540E-003
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 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
  VOL INT.    22.343768184  VAV INT.   -15.583299198  VMT ZERO     0.697433802
===============================================================================

 MIXSTR  1.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  1.5522D-01
      rms-error non spherical contribution for atom   1 :v+ + v- =  7.9230D-02
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  1.7427D-01
-------------------------------------------------------------------------------
                    mixing factor used :     1.00D-02
===============================================================================

================================ TOTAL ENERGIES ===============================

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

       valence  contribution :  s =     0.04352328 p =     0.09945537
                                d =     1.97961740
                                ns     -0.00026078
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.55397117
                                   band energy per atom :    2.1223352707

     coulomb  contribution :   0   1436.97361459  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00044093
     --------------------------------------------------------------------
     tot. coulomb contribution :   1436.97317366

     ex.-cor. contribution :   0   -130.79623104  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00253883
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.79369220

     eff. pot. contribution     :  -2710.47910125
     total double counting contribution                 :  -1404.29961979
                                   sum of band energies :    2.1223352707
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.85359096
                                eV  :           -44965.17698791
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
