# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200220210050
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.037918170404826E-003)
 Born           0   1009.59358160621     
 Born           1  2.309648889357443E-002
 Born           2  3.556735762772667E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1009.56158290608     
 Born           1  2.309290713828698E-002
 Born           2  3.555816662848542E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1009.41921470400     
 Born           1  2.308118261699206E-002
 Born           2  3.553255414936554E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1009.09890096856     
 Born           1  2.305728626939693E-002
 Born           2  3.548397718272487E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.500000000000000,8.391957820455442E-002)
 Born           0   1008.61941751139     
 Born           1  2.302289796902522E-002
 Born           2  3.541639222637897E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.500000000000000,0.103957795339257)
 Born           0   1008.10584172206     
 Born           1  2.298668621104832E-002
 Born           2  3.534641258707378E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.500000000000000,0.116348741338052)
 Born           0   1007.73682562807     
 Born           1  2.296085017906927E-002
 Born           2  3.529689499958908E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.498296346967445,0.119386659508457)
 Born           0   1006.87492738580     
 Born           1  2.295551060688921E-002
 Born           2  3.529607266915040E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-0.491044756565968,0.119386659508457)
 Born           0   1003.63098089751     
 Born           1  2.296198401402649E-002
 Born           2  3.534835939004901E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (-0.478084848993009,0.119386659508457)
 Born           0   997.892978392497     
 Born           1  2.297584189835407E-002
 Born           2  3.544616665297043E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (-0.459560548048486,0.119386659508457)
 Born           0   989.825829291763     
 Born           1  2.300093044196169E-002
 Born           2  3.559605648751879E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (-0.435681382292711,0.119386659508457)
 Born           0   979.665478618431     
 Born           1  2.304293000897580E-002
 Born           2  3.580779344496279E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (-0.406717825830516,0.119386659508457)
 Born           0   967.714202180555     
 Born           1  2.310952034118782E-002
 Born           2  3.609474774795654E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (-0.372998018282181,0.119386659508457)
 Born           0   954.336728444559     
 Born           1  2.321063416523789E-002
 Born           2  3.647447937516040E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (-0.334904006534781,0.119386659508457)
 Born           0   939.957157406539     
 Born           1  2.335883862183059E-002
 Born           2  3.696959086775494E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (-0.292867405242937,0.119386659508457)
 Born           0   925.057637373637     
 Born           1  2.356989989128533E-002
 Born           2  3.760895899183047E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (-0.247364502866626,0.119386659508457)
 Born           0   910.180034367064     
 Born           1  2.386361072509854E-002
 Born           2  3.842950496129474E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (-0.198910863724852,0.119386659508457)
 Born           0   895.932037848790     
 Born           1  2.426499425894600E-002
 Born           2  3.947873149124842E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (-0.148055485825154,0.119386659508457)
 Born           0   882.999161077178     
 Born           1  2.480603968453654E-002
 Born           2  4.081834252657376E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (-9.537458019550224E-002,0.119386659508457)
 Born           0   872.163245718776     
 Born           1  2.552816446812174E-002
 Born           2  4.252935885549542E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (-4.146504202369285E-002,0.119386659508457)
 Born           0   864.324067441278     
 Born           1  2.648560142491282E-002
 Born           2  4.471929374444223E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (1.306231249618084E-002,0.119386659508457)
 Born           0   860.507935196236     
 Born           1  2.774978953270391E-002
 Born           2  4.753235888072941E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (6.758966701605454E-002,0.119386659508457)
 Born           0   861.824958632596     
 Born           1  2.941384715104012E-002
 Born           2  5.116178758704356E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.121499205187864,0.119386659508457)
 Born           0   869.318652867990     
 Born           1  3.159344074477975E-002
 Born           2  5.585489706173850E-005
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25  (0.174180110817515,0.119386659508457)
 Born           0   883.566649080929     
 Born           1  3.441673754315604E-002
 Born           2  6.189743037786702E-005
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26  (0.225035488717214,0.119386659508457)
 Born           0   903.602702616223     
 Born           1  3.797952826760680E-002
 Born           2  6.953397143079950E-005
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27  (0.273489127858987,0.119386659508457)
 Born           0   924.341886294054     
 Born           1  4.220369374354773E-002
 Born           2  7.869899288549535E-005
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28  (0.318992030235299,0.119386659508457)
 Born           0   932.192261224481     
 Born           1  4.651855414231123E-002
 Born           2  8.837954303978854E-005
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29  (0.361028631527143,0.119386659508457)
 Born           0   903.817714097993     
 Born           1  4.952804585834134E-002
 Born           2  9.587522881064437E-005
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30  (0.399122643274543,0.119386659508457)
 Born           0   822.204223019036     
 Born           1  4.957840243779646E-002
 Born           2  9.775056660928810E-005
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31  (0.432842450822878,0.119386659508457)
 Born           0   702.698896131536     
 Born           1  4.652698828660401E-002
 Born           2  9.334085768893449E-005
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32  (0.461806007285072,0.119386659508457)
 Born           0   582.231998202246     
 Born           1  4.201439289895572E-002
 Born           2  8.562264943036544E-005
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33  (0.485685173040848,0.119386659508457)
 Born           0   485.417186611536     
 Born           1  3.768105685921417E-002
 Born           2  7.783714265261786E-005
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34  (0.504209473985371,0.119386659508457)
 Born           0   417.644770826575     
 Born           1  3.428306170153481E-002
 Born           2  7.159244852650356E-005
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35  (0.517169381558330,0.119386659508457)
 Born           0   375.361793893452     
 Born           1  3.198373783262475E-002
 Born           2  6.731572446389336E-005
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36  (0.524420971959806,0.119386659508457)
 Born           0   353.714131413692     
 Born           1  3.074083230596182E-002
 Born           2  6.498923371143195E-005
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37  (0.529483312498573,0.119386659508457)
 Born           0   339.479207671529     
 Born           1  2.989460481339308E-002
 Born           2  6.339980082100672E-005
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38  (0.543173408345109,0.119386659508457)
 Born           0   304.618468138690     
 Born           1  2.770218171894836E-002
 Born           2  5.926259109152151E-005
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39  (0.565268419083017,0.119386659508457)
 Born           0   259.341903693594     
 Born           1  2.447668705619262E-002
 Born           2  5.312888417438869E-005
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40  (0.591840002225399,0.119386659508457)
 Born           0   231.641210258056     
 Born           1  2.110561400613163E-002
 Born           2  4.666224524837869E-005
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41  (0.617930430517115,0.119386659508457)
 Born           0   225.341408718397     
 Born           1  1.828794948887185E-002
 Born           2  4.121401833322430E-005
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42  (0.637888034869541,0.119386659508457)
 Born           0   220.590527622119     
 Born           1  1.642007914432565E-002
 Born           2  3.757991657859911E-005
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43  (0.657394201534144,0.119386659508457)
 Born           0   216.005057073071     
 Born           1  1.480301869333485E-002
 Born           2  3.441840004016597E-005
 CALCTMAT: IE=          44  ATOM:           1
 energy:          44  (0.640130486992362,0.107447993557612)
 Born           0   220.226840418796     
 Born           1  1.650833319468741E-002
 Born           2  3.795924887804135E-005
 CALCTMAT: IE=          45  ATOM:           1
 energy:          45  (0.640130486992362,8.357066165592007E-002)
 Born           0   220.604517201909     
 Born           1  1.704816118654151E-002
 Born           2  3.939582492048238E-005
 CALCTMAT: IE=          46  ATOM:           1
 energy:          46  (0.640130486992362,5.969332975422862E-002)
 Born           0   221.043083921664     
 Born           1  1.752324138919312E-002
 Born           2  4.064768052299914E-005
 CALCTMAT: IE=          47  ATOM:           1
 energy:          47  (0.640130486992362,3.581599785253717E-002)
 Born           0   221.543794496891     
 Born           1  1.789901212602990E-002
 Born           2  4.162609873943167E-005
 CALCTMAT: IE=          48  ATOM:           1
 energy:          48  (0.640130486992362,1.193866595084572E-002)
 Born           0   222.107911976336     
 Born           1  1.814296789560473E-002
 Born           2  4.224836440797415E-005
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.50000000    0.00303792
TBREF: GREF for energy:    2   -0.50000000    0.01542886
TBREF: GREF for energy:    3   -0.50000000    0.03546708
TBREF: GREF for energy:    4   -0.50000000    0.05969333
TBREF: GREF for energy:    5   -0.50000000    0.08391958
TBREF: GREF for energy:    6   -0.50000000    0.10395780
TBREF: GREF for energy:    7   -0.50000000    0.11634874
TBREF: GREF for energy:    8   -0.49829635    0.11938666
TBREF: GREF for energy:    9   -0.49104476    0.11938666
TBREF: GREF for energy:   10   -0.47808485    0.11938666
TBREF: GREF for energy:   11   -0.45956055    0.11938666
TBREF: GREF for energy:   12   -0.43568138    0.11938666
TBREF: GREF for energy:   13   -0.40671783    0.11938666
TBREF: GREF for energy:   14   -0.37299802    0.11938666
TBREF: GREF for energy:   15   -0.33490401    0.11938666
TBREF: GREF for energy:   16   -0.29286741    0.11938666
TBREF: GREF for energy:   17   -0.24736450    0.11938666
TBREF: GREF for energy:   18   -0.19891086    0.11938666
TBREF: GREF for energy:   19   -0.14805549    0.11938666
TBREF: GREF for energy:   20   -0.09537458    0.11938666
TBREF: GREF for energy:   21   -0.04146504    0.11938666
TBREF: GREF for energy:   22    0.01306231    0.11938666
TBREF: GREF for energy:   23    0.06758967    0.11938666
TBREF: GREF for energy:   24    0.12149921    0.11938666
TBREF: GREF for energy:   25    0.17418011    0.11938666
TBREF: GREF for energy:   26    0.22503549    0.11938666
TBREF: GREF for energy:   27    0.27348913    0.11938666
TBREF: GREF for energy:   28    0.31899203    0.11938666
TBREF: GREF for energy:   29    0.36102863    0.11938666
TBREF: GREF for energy:   30    0.39912264    0.11938666
TBREF: GREF for energy:   31    0.43284245    0.11938666
TBREF: GREF for energy:   32    0.46180601    0.11938666
TBREF: GREF for energy:   33    0.48568517    0.11938666
TBREF: GREF for energy:   34    0.50420947    0.11938666
TBREF: GREF for energy:   35    0.51716938    0.11938666
TBREF: GREF for energy:   36    0.52442097    0.11938666
TBREF: GREF for energy:   37    0.52948331    0.11938666
TBREF: GREF for energy:   38    0.54317341    0.11938666
TBREF: GREF for energy:   39    0.56526842    0.11938666
TBREF: GREF for energy:   40    0.59184000    0.11938666
TBREF: GREF for energy:   41    0.61793043    0.11938666
TBREF: GREF for energy:   42    0.63788803    0.11938666
TBREF: GREF for energy:   43    0.65739420    0.11938666
TBREF: GREF for energy:   44    0.64013049    0.10744799
TBREF: GREF for energy:   45    0.64013049    0.08357066
TBREF: GREF for energy:   46    0.64013049    0.05969333
TBREF: GREF for energy:   47    0.64013049    0.03581600
TBREF: GREF for energy:   48    0.64013049    0.01193867
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =  -0.500000   0.003038 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   2 ENERGY =  -0.500000   0.015429 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.500000   0.035467 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   4 ENERGY =  -0.500000   0.059693 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   5 ENERGY =  -0.500000   0.083920 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   6 ENERGY =  -0.500000   0.103958 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   7 ENERGY =  -0.500000   0.116349 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   8 ENERGY =  -0.498296   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   9 ENERGY =  -0.491045   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  10 ENERGY =  -0.478085   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  11 ENERGY =  -0.459561   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  12 ENERGY =  -0.435681   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  13 ENERGY =  -0.406718   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  14 ENERGY =  -0.372998   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  15 ENERGY =  -0.334904   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  16 ENERGY =  -0.292867   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  17 ENERGY =  -0.247365   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  18 ENERGY =  -0.198911   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  19 ENERGY =  -0.148055   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  20 ENERGY =  -0.095375   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  21 ENERGY =  -0.041465   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  22 ENERGY =   0.013062   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  23 ENERGY =   0.067590   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.121499   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  25 ENERGY =   0.174180   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  26 ENERGY =   0.225035   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  27 ENERGY =   0.273489   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  28 ENERGY =   0.318992   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  29 ENERGY =   0.361029   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  30 ENERGY =   0.399123   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  31 ENERGY =   0.432842   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  32 ENERGY =   0.461806   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  33 ENERGY =   0.485685   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  34 ENERGY =   0.504209   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  35 ENERGY =   0.517169   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  36 ENERGY =   0.524421   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  37 ENERGY =   0.529483   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  38 ENERGY =   0.543173   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  39 ENERGY =   0.565268   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  40 ENERGY =   0.591840   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  41 ENERGY =   0.617930   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  42 ENERGY =   0.637888   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  43 ENERGY =   0.657394   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  44 ENERGY =   0.640130   0.107448 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  45 ENERGY =   0.640130   0.083571 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  46 ENERGY =   0.640130   0.059693 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  47 ENERGY =   0.640130   0.035816 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  48 ENERGY =   0.640130   0.011939 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1 (-0.500000000000000,3.037918170404826E-003)
 Born           0   1009.59358160621     
 Born           1  2.309648889357443E-002
 Born           2  3.556735762772667E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1009.56158290608     
 Born           1  2.309290713828698E-002
 Born           2  3.555816662848542E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1009.41921470400     
 Born           1  2.308118261699206E-002
 Born           2  3.553255414936554E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1009.09890096856     
 Born           1  2.305728626939693E-002
 Born           2  3.548397718272487E-005
 energy           5 (-0.500000000000000,8.391957820455442E-002)
 Born           0   1008.61941751139     
 Born           1  2.302289796902522E-002
 Born           2  3.541639222637897E-005
 energy           6 (-0.500000000000000,0.103957795339257)
 Born           0   1008.10584172206     
 Born           1  2.298668621104832E-002
 Born           2  3.534641258707378E-005
 energy           7 (-0.500000000000000,0.116348741338052)
 Born           0   1007.73682562807     
 Born           1  2.296085017906927E-002
 Born           2  3.529689499958908E-005
 energy           8 (-0.498296346967445,0.119386659508457)
 Born           0   1006.87492738580     
 Born           1  2.295551060688921E-002
 Born           2  3.529607266915040E-005
 energy           9 (-0.491044756565968,0.119386659508457)
 Born           0   1003.63098089751     
 Born           1  2.296198401402649E-002
 Born           2  3.534835939004901E-005
 energy          10 (-0.478084848993009,0.119386659508457)
 Born           0   997.892978392497     
 Born           1  2.297584189835407E-002
 Born           2  3.544616665297043E-005
 energy          11 (-0.459560548048486,0.119386659508457)
 Born           0   989.825829291763     
 Born           1  2.300093044196169E-002
 Born           2  3.559605648751879E-005
 energy          12 (-0.435681382292711,0.119386659508457)
 Born           0   979.665478618431     
 Born           1  2.304293000897580E-002
 Born           2  3.580779344496279E-005
 energy          13 (-0.406717825830516,0.119386659508457)
 Born           0   967.714202180555     
 Born           1  2.310952034118782E-002
 Born           2  3.609474774795654E-005
 energy          14 (-0.372998018282181,0.119386659508457)
 Born           0   954.336728444559     
 Born           1  2.321063416523789E-002
 Born           2  3.647447937516040E-005
 energy          15 (-0.334904006534781,0.119386659508457)
 Born           0   939.957157406539     
 Born           1  2.335883862183059E-002
 Born           2  3.696959086775494E-005
 energy          16 (-0.292867405242937,0.119386659508457)
 Born           0   925.057637373637     
 Born           1  2.356989989128533E-002
 Born           2  3.760895899183047E-005
 energy          17 (-0.247364502866626,0.119386659508457)
 Born           0   910.180034367064     
 Born           1  2.386361072509854E-002
 Born           2  3.842950496129474E-005
 energy          18 (-0.198910863724852,0.119386659508457)
 Born           0   895.932037848790     
 Born           1  2.426499425894600E-002
 Born           2  3.947873149124842E-005
 energy          19 (-0.148055485825154,0.119386659508457)
 Born           0   882.999161077178     
 Born           1  2.480603968453654E-002
 Born           2  4.081834252657376E-005
 energy          20 (-9.537458019550224E-002,0.119386659508457)
 Born           0   872.163245718776     
 Born           1  2.552816446812174E-002
 Born           2  4.252935885549542E-005
 energy          21 (-4.146504202369285E-002,0.119386659508457)
 Born           0   864.324067441278     
 Born           1  2.648560142491282E-002
 Born           2  4.471929374444223E-005
 energy          22 (1.306231249618084E-002,0.119386659508457)
 Born           0   860.507935196236     
 Born           1  2.774978953270391E-002
 Born           2  4.753235888072941E-005
 energy          23 (6.758966701605454E-002,0.119386659508457)
 Born           0   861.824958632596     
 Born           1  2.941384715104012E-002
 Born           2  5.116178758704356E-005
 energy          24 (0.121499205187864,0.119386659508457)
 Born           0   869.318652867990     
 Born           1  3.159344074477975E-002
 Born           2  5.585489706173850E-005
 energy          25 (0.174180110817515,0.119386659508457)
 Born           0   883.566649080929     
 Born           1  3.441673754315604E-002
 Born           2  6.189743037786702E-005
 energy          26 (0.225035488717214,0.119386659508457)
 Born           0   903.602702616223     
 Born           1  3.797952826760680E-002
 Born           2  6.953397143079950E-005
 energy          27 (0.273489127858987,0.119386659508457)
 Born           0   924.341886294054     
 Born           1  4.220369374354773E-002
 Born           2  7.869899288549535E-005
 energy          28 (0.318992030235299,0.119386659508457)
 Born           0   932.192261224481     
 Born           1  4.651855414231123E-002
 Born           2  8.837954303978854E-005
 energy          29 (0.361028631527143,0.119386659508457)
 Born           0   903.817714097993     
 Born           1  4.952804585834134E-002
 Born           2  9.587522881064437E-005
 energy          30 (0.399122643274543,0.119386659508457)
 Born           0   822.204223019036     
 Born           1  4.957840243779646E-002
 Born           2  9.775056660928810E-005
 energy          31 (0.432842450822878,0.119386659508457)
 Born           0   702.698896131536     
 Born           1  4.652698828660401E-002
 Born           2  9.334085768893449E-005
 energy          32 (0.461806007285072,0.119386659508457)
 Born           0   582.231998202246     
 Born           1  4.201439289895572E-002
 Born           2  8.562264943036544E-005
 energy          33 (0.485685173040848,0.119386659508457)
 Born           0   485.417186611536     
 Born           1  3.768105685921417E-002
 Born           2  7.783714265261786E-005
 energy          34 (0.504209473985371,0.119386659508457)
 Born           0   417.644770826575     
 Born           1  3.428306170153481E-002
 Born           2  7.159244852650356E-005
 energy          35 (0.517169381558330,0.119386659508457)
 Born           0   375.361793893452     
 Born           1  3.198373783262475E-002
 Born           2  6.731572446389336E-005
 energy          36 (0.524420971959806,0.119386659508457)
 Born           0   353.714131413692     
 Born           1  3.074083230596182E-002
 Born           2  6.498923371143195E-005
 energy          37 (0.529483312498573,0.119386659508457)
 Born           0   339.479207671529     
 Born           1  2.989460481339308E-002
 Born           2  6.339980082100672E-005
 energy          38 (0.543173408345109,0.119386659508457)
 Born           0   304.618468138690     
 Born           1  2.770218171894836E-002
 Born           2  5.926259109152151E-005
 energy          39 (0.565268419083017,0.119386659508457)
 Born           0   259.341903693594     
 Born           1  2.447668705619262E-002
 Born           2  5.312888417438869E-005
 energy          40 (0.591840002225399,0.119386659508457)
 Born           0   231.641210258056     
 Born           1  2.110561400613163E-002
 Born           2  4.666224524837869E-005
 energy          41 (0.617930430517115,0.119386659508457)
 Born           0   225.341408718397     
 Born           1  1.828794948887185E-002
 Born           2  4.121401833322430E-005
 energy          42 (0.637888034869541,0.119386659508457)
 Born           0   220.590527622119     
 Born           1  1.642007914432565E-002
 Born           2  3.757991657859911E-005
 energy          43 (0.657394201534144,0.119386659508457)
 Born           0   216.005057073071     
 Born           1  1.480301869333485E-002
 Born           2  3.441840004016597E-005
 energy          44 (0.640130486992362,0.107447993557612)
 Born           0   220.226840418796     
 Born           1  1.650833319468741E-002
 Born           2  3.795924887804135E-005
 energy          45 (0.640130486992362,8.357066165592007E-002)
 Born           0   220.604517201909     
 Born           1  1.704816118654151E-002
 Born           2  3.939582492048238E-005
 energy          46 (0.640130486992362,5.969332975422862E-002)
 Born           0   221.043083921664     
 Born           1  1.752324138919312E-002
 Born           2  4.064768052299914E-005
 energy          47 (0.640130486992362,3.581599785253717E-002)
 Born           0   221.543794496891     
 Born           1  1.789901212602990E-002
 Born           2  4.162609873943167E-005
 energy          48 (0.640130486992362,1.193866595084572E-002)
 Born           0   222.107911976336     
 Born           1  1.814296789560473E-002
 Born           2  4.224836440797415E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.70012016
          p =  0.75634299
          d =  9.54664152
          ns  -0.00260973
          -------------------
          TOT 11.00049495
 
############################################
 
 Sum of valence charges of atoms (local summation)   11.0004949486411     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  10 OUT OF  50 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 29.000495
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =     0.000495
 
                old E Fermi   0.6401304870 Delta E_F =   0.97293048E-04
                new E FERMI   0.6400331939  DOS(E_F) =     5.087194
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1    0.000495    -0.007737
 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
  VOL INT.    22.423340954  VAV INT.   -16.077681410  VMT ZERO     0.717006509
===============================================================================

 MIXSTR  5.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  2.5540D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.1623D-06
-------------------------------------------------------------------------------

      ITERATION  10 average rms-error : v+ + v- =  2.5566D-05
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.13080932 p =  -426.19659990

       valence  contribution :  s =     0.15334054 p =     0.27808379
                                d =     4.04265816
                                ns     -0.00090885
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.85423558
                                   band energy per atom :    4.4731736415

     coulomb  contribution :   0   1423.07109261  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00026612
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.07082649

     ex.-cor. contribution :   0   -130.07069994  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00131135
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06938859

     eff. pot. contribution     :  -2710.02479809
     total double counting contribution                 :  -1417.02336019
                                   sum of band energies :    4.4731736415
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.87759578
                                eV  :           -44965.50359261
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
