# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110095642
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1009.6142958495889     
 Born           1   2.3095688118620891E-002
 Born           2   3.5563981876986216E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1009.5822772179135     
 Born           1   2.3092105504077979E-002
 Born           2   3.5554786737239380E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1009.4398204053758     
 Born           1   2.3080379056163457E-002
 Born           2   3.5529166665540355E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1009.1193077159949     
 Born           1   2.3056479532645561E-002
 Born           2   3.5480579041554796E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1008.6395275037562     
 Born           1   2.3022087216321940E-002
 Born           2   3.5412981964326427E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1008.1256352739326     
 Born           1   2.2985871593726174E-002
 Born           2   3.5342991403181915E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1007.7563927142553     
 Born           1   2.2960032968720533E-002
 Born           2   3.5293466736357221E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.49829663976116373,0.11938665950845724)
 Born           0   1006.8946284329542     
 Born           1   2.2954687849714384E-002
 Born           2   3.5292630830703091E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9             (-0.49104629563465230,0.11938665950845724)
 Born           0   1003.6515018965904     
 Born           1   2.2961140268449171E-002
 Born           2   3.5344867156129603E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10             (-0.47808861538114472,0.11938665950845724)
 Born           0   997.91495938545927     
 Born           1   2.2974959941157318E-002
 Born           2   3.5442582609083404E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11             (-0.45956749806548552,0.11938665950845724)
 Born           0   989.84988588039460     
 Born           1   2.2999992244594879E-002
 Born           2   3.5592337548166190E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12             (-0.43569243623792686,0.11938665950845724)
 Born           0   979.69219331288593     
 Born           1   2.3041916339274326E-002
 Born           2   3.5803893910255106E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13             (-0.40673385751900176,0.11938665950845724)
 Born           0   967.74411876319789     
 Born           1   2.3108410294681855E-002
 Born           2   3.6090618122824357E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14             (-0.37301984513416103,0.11938665950845724)
 Born           0   954.37034978094459     
 Born           1   2.3209404600926162E-002
 Born           2   3.6470065089633602E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15             (-0.33493238031102607,0.11938665950845724)
 Born           0   939.99494723311216     
 Born           1   2.3357463459119876E-002
 Born           2   3.6964830700755573E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16             (-0.29290300352593118,0.11938665950845724)
 Born           0   925.10002648606496     
 Born           1   2.3568349204868676E-002
 Born           2   3.7603782914844302E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17             (-0.24740792138282724,0.11938665950845724)
 Born           0   910.22743150293206     
 Born           1   2.3861849544919898E-002
 Born           2   3.8423831327587737E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18             (-0.19896260959465201,0.11938665950845724)
 Born           0   895.98484539854314     
 Born           1   2.4262980934578741E-002
 Born           2   3.9472463196960189E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19             (-0.14811597181688568,0.11938665950845724)
 Born           0   883.05779560229655     
 Born           1   2.4803723600350720E-002
 Born           2   4.0811361861596771E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20        (-9.54441200485503932E-002,0.11938665950845724)
 Born           0   872.22816357959380     
 Born           1   2.5525482792084615E-002
 Born           2   4.2521520034555120E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21        (-4.15438468936649777E-002,0.11938665950845724)
 Born           0   864.39579891939616     
 Born           1   2.6482474398316535E-002
 Born           2   4.4710412138002617E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (1.29741364299496009E-002,0.11938665950845724)
 Born           0   860.58713820511741     
 Born           1   2.7746113570869643E-002
 Born           2   4.7522194244913499E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (6.74921197535641726E-002,0.11938665950845724)
 Born           0   861.91247830582631     
 Born           1   2.9409485723371036E-002
 Born           2   5.1150023263073898E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24              (0.12139239290844960,0.11938665950845724)
 Born           0   869.41543806263064     
 Born           1   3.1588209959915681E-002
 Born           2   5.5841114225903045E-005
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25              (0.17406424467678488,0.11938665950845724)
 Born           0   883.67319826444418     
 Born           1   3.4410371952411770E-002
 Born           2   6.1881045505451471E-005
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26              (0.22491088245455126,0.11938665950845724)
 Born           0   903.71739149824737     
 Born           1   3.7971603514540424E-002
 Born           2   6.9514096477422851E-005
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27              (0.27335619424272639,0.11938665950845724)
 Born           0   924.45700578660694     
 Born           1   4.2193467886891586E-002
 Born           2   7.8674154810157206E-005
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28              (0.31885127638583033,0.11938665950845724)
 Born           0   932.28789262707062     
 Born           1   4.6504754552157329E-002
 Born           2   8.8347310621691630E-005
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29              (0.36088065317092527,0.11938665950845724)
 Born           0   903.86291446724965     
 Born           1   4.9509080464934144E-002
 Born           2   9.5832626222523503E-005
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30              (0.39896811799406023,0.11938665950845724)
 Born           0   822.18276657779131     
 Born           1   4.9553878823121941E-002
 Born           2   9.7696956716866748E-005
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31              (0.43268213037890091,0.11938665950845724)
 Born           0   702.63243484900102     
 Born           1   4.6498999232184000E-002
 Born           2   9.3280437321970833E-005
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32              (0.46164070909782612,0.11938665950845724)
 Born           0   582.15514728042137     
 Born           1   4.1985792881779803E-002
 Born           2   8.5561130233671845E-005
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33              (0.48551577092538473,0.11938665950845724)
 Born           0   485.34947597567725     
 Born           1   3.7653465809035350E-002
 Born           2   7.7777788781582189E-005
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34              (0.50403688824104398,0.11938665950845724)
 Born           0   417.59081696647394     
 Born           1   3.4256846463447246E-002
 Born           2   7.1535994558518412E-005
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35              (0.51699456849455150,0.11938665950845724)
 Born           0   375.31924680710472     
 Born           1   3.1958647083473200E-002
 Born           2   6.7261637678883403E-005
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36              (0.52424491262106288,0.11938665950845724)
 Born           0   353.67828228519630     
 Born           1   3.0716399092170624E-002
 Born           2   6.4936531962404468E-005
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37              (0.52930696036611069,0.11938665950845724)
 Born           0   339.44651669933319     
 Born           1   2.9870540705695843E-002
 Born           2   6.3347898738542831E-005
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38              (0.54299705621264682,0.11938665950845724)
 Born           0   304.59330787239850     
 Born           1   2.7679016624323156E-002
 Born           2   5.9212662845188610E-005
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39              (0.56509206695055436,0.11938665950845724)
 Born           0   259.33175266411314     
 Born           1   2.4455011500943768E-002
 Born           2   5.3082196432559140E-005
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40              (0.59166365009293609,0.11938665950845724)
 Born           0   231.68693030459346     
 Born           1   2.1085679358338619E-002
 Born           2   4.6619316593197203E-005
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41              (0.61775407838465246,0.11938665950845724)
 Born           0   225.38621123375904     
 Born           1   1.8269595594720897E-002
 Born           2   4.1174485125459744E-005
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42              (0.63771168273707857,0.11938665950845724)
 Born           0   220.63461798720874     
 Born           1   1.6402830312642766E-002
 Born           2   3.7542748269328647E-005
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43              (0.65721784940168126,0.11938665950845724)
 Born           0   216.04844416821297     
 Born           1   1.4786761540976710E-002
 Born           2   3.4383347505019632E-005
 CALCTMAT: IE=          44  ATOM:           1
 energy:          44              (0.63995413485989905,0.10744799355761152)
 Born           0   220.27107288790538     
 Born           1   1.6490634045187393E-002
 Born           2   3.7921266084109592E-005
 CALCTMAT: IE=          45  ATOM:           1
 energy:          45         (0.63995413485989905,8.35706616559200727E-002)
 Born           0   220.64921575930552     
 Born           1   1.7029371869616634E-002
 Born           2   3.9355773906172225E-005
 CALCTMAT: IE=          46  ATOM:           1
 energy:          46         (0.63995413485989905,5.96933297542286204E-002)
 Born           0   221.08827781498098     
 Born           1   1.7503473149535539E-002
 Born           2   4.0605740865022801E-005
 CALCTMAT: IE=          47  ATOM:           1
 energy:          47         (0.63995413485989905,3.58159978525371750E-002)
 Born           0   221.58951476477085     
 Born           1   1.7878441263143197E-002
 Born           2   4.1582576202175433E-005
 CALCTMAT: IE=          48  ATOM:           1
 energy:          48         (0.63995413485989905,1.19386659508457244E-002)
 Born           0   222.15419153238631     
 Born           1   1.8121836116271831E-002
 Born           2   4.2203695836349568E-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   -0.49829664    0.11938666
TBREF: GREF for energy:    9   -0.49104630    0.11938666
TBREF: GREF for energy:   10   -0.47808862    0.11938666
TBREF: GREF for energy:   11   -0.45956750    0.11938666
TBREF: GREF for energy:   12   -0.43569244    0.11938666
TBREF: GREF for energy:   13   -0.40673386    0.11938666
TBREF: GREF for energy:   14   -0.37301985    0.11938666
TBREF: GREF for energy:   15   -0.33493238    0.11938666
TBREF: GREF for energy:   16   -0.29290300    0.11938666
TBREF: GREF for energy:   17   -0.24740792    0.11938666
TBREF: GREF for energy:   18   -0.19896261    0.11938666
TBREF: GREF for energy:   19   -0.14811597    0.11938666
TBREF: GREF for energy:   20   -0.09544412    0.11938666
TBREF: GREF for energy:   21   -0.04154385    0.11938666
TBREF: GREF for energy:   22    0.01297414    0.11938666
TBREF: GREF for energy:   23    0.06749212    0.11938666
TBREF: GREF for energy:   24    0.12139239    0.11938666
TBREF: GREF for energy:   25    0.17406424    0.11938666
TBREF: GREF for energy:   26    0.22491088    0.11938666
TBREF: GREF for energy:   27    0.27335619    0.11938666
TBREF: GREF for energy:   28    0.31885128    0.11938666
TBREF: GREF for energy:   29    0.36088065    0.11938666
TBREF: GREF for energy:   30    0.39896812    0.11938666
TBREF: GREF for energy:   31    0.43268213    0.11938666
TBREF: GREF for energy:   32    0.46164071    0.11938666
TBREF: GREF for energy:   33    0.48551577    0.11938666
TBREF: GREF for energy:   34    0.50403689    0.11938666
TBREF: GREF for energy:   35    0.51699457    0.11938666
TBREF: GREF for energy:   36    0.52424491    0.11938666
TBREF: GREF for energy:   37    0.52930696    0.11938666
TBREF: GREF for energy:   38    0.54299706    0.11938666
TBREF: GREF for energy:   39    0.56509207    0.11938666
TBREF: GREF for energy:   40    0.59166365    0.11938666
TBREF: GREF for energy:   41    0.61775408    0.11938666
TBREF: GREF for energy:   42    0.63771168    0.11938666
TBREF: GREF for energy:   43    0.65721785    0.11938666
TBREF: GREF for energy:   44    0.63995413    0.10744799
TBREF: GREF for energy:   45    0.63995413    0.08357066
TBREF: GREF for energy:   46    0.63995413    0.05969333
TBREF: GREF for energy:   47    0.63995413    0.03581600
TBREF: GREF for energy:   48    0.63995413    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 =  -0.498297   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   9 ENERGY =  -0.491046   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  10 ENERGY =  -0.478089   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  11 ENERGY =  -0.459567   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  12 ENERGY =  -0.435692   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  13 ENERGY =  -0.406734   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  14 ENERGY =  -0.373020   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  15 ENERGY =  -0.334932   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  16 ENERGY =  -0.292903   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  17 ENERGY =  -0.247408   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  18 ENERGY =  -0.198963   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  19 ENERGY =  -0.148116   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  20 ENERGY =  -0.095444   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  21 ENERGY =  -0.041544   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  22 ENERGY =   0.012974   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  23 ENERGY =   0.067492   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.121392   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  25 ENERGY =   0.174064   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  26 ENERGY =   0.224911   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  27 ENERGY =   0.273356   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  28 ENERGY =   0.318851   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  29 ENERGY =   0.360881   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  30 ENERGY =   0.398968   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  31 ENERGY =   0.432682   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  32 ENERGY =   0.461641   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  33 ENERGY =   0.485516   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  34 ENERGY =   0.504037   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  35 ENERGY =   0.516995   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  36 ENERGY =   0.524245   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  37 ENERGY =   0.529307   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  38 ENERGY =   0.542997   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  39 ENERGY =   0.565092   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  40 ENERGY =   0.591664   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  41 ENERGY =   0.617754   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  42 ENERGY =   0.637712   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  43 ENERGY =   0.657218   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  44 ENERGY =   0.639954   0.107448 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  45 ENERGY =   0.639954   0.083571 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  46 ENERGY =   0.639954   0.059693 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  47 ENERGY =   0.639954   0.035816 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  48 ENERGY =   0.639954   0.011939 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1       (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1009.6142958495889     
 Born           1   2.3095688118620891E-002
 Born           2   3.5563981876986216E-005
 energy           2       (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1009.5822772179135     
 Born           1   2.3092105504077979E-002
 Born           2   3.5554786737239380E-005
 energy           3       (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1009.4398204053758     
 Born           1   2.3080379056163457E-002
 Born           2   3.5529166665540355E-005
 energy           4       (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1009.1193077159949     
 Born           1   2.3056479532645561E-002
 Born           2   3.5480579041554796E-005
 energy           5       (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1008.6395275037562     
 Born           1   2.3022087216321940E-002
 Born           2   3.5412981964326427E-005
 energy           6            (-0.50000000000000000,0.10395779533925738)
 Born           0   1008.1256352739326     
 Born           1   2.2985871593726174E-002
 Born           2   3.5342991403181915E-005
 energy           7            (-0.50000000000000000,0.11634874133805241)
 Born           0   1007.7563927142553     
 Born           1   2.2960032968720533E-002
 Born           2   3.5293466736357221E-005
 energy           8            (-0.49829663976116373,0.11938665950845724)
 Born           0   1006.8946284329542     
 Born           1   2.2954687849714384E-002
 Born           2   3.5292630830703091E-005
 energy           9            (-0.49104629563465230,0.11938665950845724)
 Born           0   1003.6515018965904     
 Born           1   2.2961140268449171E-002
 Born           2   3.5344867156129603E-005
 energy          10            (-0.47808861538114472,0.11938665950845724)
 Born           0   997.91495938545927     
 Born           1   2.2974959941157318E-002
 Born           2   3.5442582609083404E-005
 energy          11            (-0.45956749806548552,0.11938665950845724)
 Born           0   989.84988588039460     
 Born           1   2.2999992244594879E-002
 Born           2   3.5592337548166190E-005
 energy          12            (-0.43569243623792686,0.11938665950845724)
 Born           0   979.69219331288593     
 Born           1   2.3041916339274326E-002
 Born           2   3.5803893910255106E-005
 energy          13            (-0.40673385751900176,0.11938665950845724)
 Born           0   967.74411876319789     
 Born           1   2.3108410294681855E-002
 Born           2   3.6090618122824357E-005
 energy          14            (-0.37301984513416103,0.11938665950845724)
 Born           0   954.37034978094459     
 Born           1   2.3209404600926162E-002
 Born           2   3.6470065089633602E-005
 energy          15            (-0.33493238031102607,0.11938665950845724)
 Born           0   939.99494723311216     
 Born           1   2.3357463459119876E-002
 Born           2   3.6964830700755573E-005
 energy          16            (-0.29290300352593118,0.11938665950845724)
 Born           0   925.10002648606496     
 Born           1   2.3568349204868676E-002
 Born           2   3.7603782914844302E-005
 energy          17            (-0.24740792138282724,0.11938665950845724)
 Born           0   910.22743150293206     
 Born           1   2.3861849544919898E-002
 Born           2   3.8423831327587737E-005
 energy          18            (-0.19896260959465201,0.11938665950845724)
 Born           0   895.98484539854314     
 Born           1   2.4262980934578741E-002
 Born           2   3.9472463196960189E-005
 energy          19            (-0.14811597181688568,0.11938665950845724)
 Born           0   883.05779560229655     
 Born           1   2.4803723600350720E-002
 Born           2   4.0811361861596771E-005
 energy          20       (-9.54441200485503932E-002,0.11938665950845724)
 Born           0   872.22816357959380     
 Born           1   2.5525482792084615E-002
 Born           2   4.2521520034555120E-005
 energy          21       (-4.15438468936649777E-002,0.11938665950845724)
 Born           0   864.39579891939616     
 Born           1   2.6482474398316535E-002
 Born           2   4.4710412138002617E-005
 energy          22        (1.29741364299496009E-002,0.11938665950845724)
 Born           0   860.58713820511741     
 Born           1   2.7746113570869643E-002
 Born           2   4.7522194244913499E-005
 energy          23        (6.74921197535641726E-002,0.11938665950845724)
 Born           0   861.91247830582631     
 Born           1   2.9409485723371036E-002
 Born           2   5.1150023263073898E-005
 energy          24             (0.12139239290844960,0.11938665950845724)
 Born           0   869.41543806263064     
 Born           1   3.1588209959915681E-002
 Born           2   5.5841114225903045E-005
 energy          25             (0.17406424467678488,0.11938665950845724)
 Born           0   883.67319826444418     
 Born           1   3.4410371952411770E-002
 Born           2   6.1881045505451471E-005
 energy          26             (0.22491088245455126,0.11938665950845724)
 Born           0   903.71739149824737     
 Born           1   3.7971603514540424E-002
 Born           2   6.9514096477422851E-005
 energy          27             (0.27335619424272639,0.11938665950845724)
 Born           0   924.45700578660694     
 Born           1   4.2193467886891586E-002
 Born           2   7.8674154810157206E-005
 energy          28             (0.31885127638583033,0.11938665950845724)
 Born           0   932.28789262707062     
 Born           1   4.6504754552157329E-002
 Born           2   8.8347310621691630E-005
 energy          29             (0.36088065317092527,0.11938665950845724)
 Born           0   903.86291446724965     
 Born           1   4.9509080464934144E-002
 Born           2   9.5832626222523503E-005
 energy          30             (0.39896811799406023,0.11938665950845724)
 Born           0   822.18276657779131     
 Born           1   4.9553878823121941E-002
 Born           2   9.7696956716866748E-005
 energy          31             (0.43268213037890091,0.11938665950845724)
 Born           0   702.63243484900102     
 Born           1   4.6498999232184000E-002
 Born           2   9.3280437321970833E-005
 energy          32             (0.46164070909782612,0.11938665950845724)
 Born           0   582.15514728042137     
 Born           1   4.1985792881779803E-002
 Born           2   8.5561130233671845E-005
 energy          33             (0.48551577092538473,0.11938665950845724)
 Born           0   485.34947597567725     
 Born           1   3.7653465809035350E-002
 Born           2   7.7777788781582189E-005
 energy          34             (0.50403688824104398,0.11938665950845724)
 Born           0   417.59081696647394     
 Born           1   3.4256846463447246E-002
 Born           2   7.1535994558518412E-005
 energy          35             (0.51699456849455150,0.11938665950845724)
 Born           0   375.31924680710472     
 Born           1   3.1958647083473200E-002
 Born           2   6.7261637678883403E-005
 energy          36             (0.52424491262106288,0.11938665950845724)
 Born           0   353.67828228519630     
 Born           1   3.0716399092170624E-002
 Born           2   6.4936531962404468E-005
 energy          37             (0.52930696036611069,0.11938665950845724)
 Born           0   339.44651669933319     
 Born           1   2.9870540705695843E-002
 Born           2   6.3347898738542831E-005
 energy          38             (0.54299705621264682,0.11938665950845724)
 Born           0   304.59330787239850     
 Born           1   2.7679016624323156E-002
 Born           2   5.9212662845188610E-005
 energy          39             (0.56509206695055436,0.11938665950845724)
 Born           0   259.33175266411314     
 Born           1   2.4455011500943768E-002
 Born           2   5.3082196432559140E-005
 energy          40             (0.59166365009293609,0.11938665950845724)
 Born           0   231.68693030459346     
 Born           1   2.1085679358338619E-002
 Born           2   4.6619316593197203E-005
 energy          41             (0.61775407838465246,0.11938665950845724)
 Born           0   225.38621123375904     
 Born           1   1.8269595594720897E-002
 Born           2   4.1174485125459744E-005
 energy          42             (0.63771168273707857,0.11938665950845724)
 Born           0   220.63461798720874     
 Born           1   1.6402830312642766E-002
 Born           2   3.7542748269328647E-005
 energy          43             (0.65721784940168126,0.11938665950845724)
 Born           0   216.04844416821297     
 Born           1   1.4786761540976710E-002
 Born           2   3.4383347505019632E-005
 energy          44             (0.63995413485989905,0.10744799355761152)
 Born           0   220.27107288790538     
 Born           1   1.6490634045187393E-002
 Born           2   3.7921266084109592E-005
 energy          45        (0.63995413485989905,8.35706616559200727E-002)
 Born           0   220.64921575930552     
 Born           1   1.7029371869616634E-002
 Born           2   3.9355773906172225E-005
 energy          46        (0.63995413485989905,5.96933297542286204E-002)
 Born           0   221.08827781498098     
 Born           1   1.7503473149535539E-002
 Born           2   4.0605740865022801E-005
 energy          47        (0.63995413485989905,3.58159978525371750E-002)
 Born           0   221.58951476477085     
 Born           1   1.7878441263143197E-002
 Born           2   4.1582576202175433E-005
 energy          48        (0.63995413485989905,1.19386659508457244E-002)
 Born           0   222.15419153238631     
 Born           1   1.8121836116271831E-002
 Born           2   4.2203695836349568E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70004725
          p =  0.75606570
          d =  9.54682153
          ns  -0.00260916
          -------------------
          TOT 11.00032532

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

 Sum of valence charges of atoms (local summation)   11.000325318706810     

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

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

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


*******************************************************************************
                   ****** ITERATION :   8 OUT OF  50 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 29.000325

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =     0.000325

                old E Fermi   0.6399541349 Delta E_F =   0.63967595E-04
                new E FERMI   0.6398901673  DOS(E_F) =     5.085680
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1    0.000325    -0.007735
 ICC in VMADELBLK           0
                         ------------------------------

===============================================================================
 in espcb:           1           0           1           1
 in espcb:           2           0           1           1
 in espcb:           3           0           1           1
 in espcb:           4           1           1           1
 in espcb:           5           1           1           1
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 ATOM=           1 LAMBDA_XC=   1.0000000000000000     
  VOL INT.    22.423340925  VAV INT.   -16.076564683  VMT ZERO     0.716956708
===============================================================================

 MIXSTR   5.0000000000000003E-002
      rms-error for atom  1 :v+ + v- =  2.2864D-04
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.3241D-05
-------------------------------------------------------------------------------

      ITERATION   8 average rms-error : v+ + v- =  2.2902D-04
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

 GENERALIZED ANDERSON METHOD USED 
 Iteration index (read in):   8
      AMJ , ---> J=2,  7
           1.58D-01  2.57D-02  2.13D-02 -1.26D-01 -2.69D-02  8.50D-01
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           3
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          18
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.13225222 p =  -426.19959935

       valence  contribution :  s =     0.15338273 p =     0.27788774
                                d =     4.04081741
                                ns     -0.00090801
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.86067170
                                   band energy per atom :    4.4711798714

     coulomb  contribution :   0   1423.10233619  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00026609
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.10207010

     ex.-cor. contribution :   0   -130.07213347  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00131108
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07082239

     eff. pot. contribution     :  -2710.04816645
     total double counting contribution                 :  -1417.01691875
                                   sum of band energies :    4.4711798714
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.87759045
                                eV  :           -44965.50352010
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================

     E min =    -0.500000 (Ry)        Fermi energy =     0.639890 (Ry)
     E max =     0.639890 (Ry)        Temperature  =   600.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  48             poles = 5
                       contour: N1 = 7, N2 =  29, N3 = 7

===============================================================================
