# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231109085057
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,2.51161406545832439E-002)
 Born           0   1057.7115446411849     
 Born           1   3.2379231884431620E-002
 Born           2   4.9259786620268452E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.11142754887456011)
 Born           0   1053.9209752997265     
 Born           1   3.2251529053519322E-002
 Born           2   4.8831371011552623E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.19773895709453695)
 Born           0   1045.9734096682321     
 Born           1   3.2047296624394511E-002
 Born           2   4.8292968118467525E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.49882382152735005,0.22285509774912021)
 Born           0   1042.5645185506125     
 Born           1   3.1962151384340970E-002
 Born           2   4.8098969497449558E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.49381648049521376,0.22285509774912021)
 Born           0   1040.5062485043031     
 Born           1   3.1898962603811143E-002
 Born           2   4.8003748098995872E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.48486361475978479,0.22285509774912021)
 Born           0   1036.8584876057084     
 Born           1   3.1786672587001498E-002
 Born           2   4.7834500378008447E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.47205811346791021,0.22285509774912021)
 Born           0   1031.7136865436662     
 Born           1   3.1627605606873138E-002
 Born           2   4.7594668799541063E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.45553547029528102,0.22285509774912021)
 Born           0   1025.2034617229795     
 Born           1   3.1425075049491137E-002
 Born           2   4.7289155849404685E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9             (-0.43547076979324556,0.22285509774912021)
 Born           0   1017.4946521216486     
 Born           1   3.1183278756163012E-002
 Born           2   4.6924161541131708E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10             (-0.41207668275804066,0.22285509774912021)
 Born           0   1008.7849003221681     
 Born           1   3.0907184858733124E-002
 Born           2   4.6507006208249796E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11             (-0.38560118406415900,0.22285509774912021)
 Born           0   999.29706420730065     
 Born           1   3.0602387805877880E-002
 Born           2   4.6045906278463737E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12             (-0.35632491665015553,0.22285509774912021)
 Born           0   989.27207462765887     
 Born           1   3.0274925185698173E-002
 Born           2   4.5549690172892836E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13             (-0.32455821415443470,0.22285509774912021)
 Born           0   978.95956927142902     
 Born           1   2.9931039742181847E-002
 Born           2   4.5027430907641276E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14             (-0.29063781033142472,0.22285509774912021)
 Born           0   968.60512824746411     
 Born           1   2.9576859703116371E-002
 Born           2   4.4487956324717180E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15             (-0.25492326916279645,0.22285509774912021)
 Born           0   958.43217213780747     
 Born           1   2.9217953758447521E-002
 Born           2   4.3939176119400246E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16             (-0.21779317318304203,0.22285509774912021)
 Born           0   948.61552460571534     
 Born           1   2.8858694641422915E-002
 Born           2   4.3387136233807984E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17             (-0.17964111030181629,0.22285509774912021)
 Born           0   939.24239993675258     
 Born           1   2.8501341059268336E-002
 Born           2   4.2834686393301067E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18             (-0.14087150161225492,0.22285509774912021)
 Born           0   930.25571260652305     
 Born           1   2.8144736550291597E-002
 Born           2   4.2279645907806664E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19             (-0.10189531438774498,0.22285509774912021)
 Born           0   921.37578766671970     
 Born           1   2.7782565869617522E-002
 Born           2   4.1712428187848767E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20        (-6.31257056981836678E-002,0.22285509774912021)
 Born           0   912.00361681185473     
 Born           1   2.7401291915690421E-002
 Born           2   4.1113330391759020E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21        (-2.49736428169579083E-002,0.22285509774912021)
 Born           0   901.12845729209164     
 Born           1   2.6978365335877816E-002
 Born           2   4.0450275890982722E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (1.21564531627965239E-002,0.22285509774912021)
 Born           0   887.30114361939764     
 Born           1   2.6482185329509259E-002
 Born           2   3.9678918457857927E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (4.78709943314247280E-002,0.22285509774912021)
 Born           0   868.78310636143760     
 Born           1   2.5876354632226223E-002
 Born           2   3.8748535549848686E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (8.17913981544347024E-002,0.22285509774912021)
 Born           0   843.98711461675373     
 Born           1   2.5130699639645177E-002
 Born           2   3.7617336474900069E-005
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25              (0.11355810065015552,0.22285509774912021)
 Born           0   812.19102555226118     
 Born           1   2.4237966200916991E-002
 Born           2   3.6276047608178829E-005
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26              (0.14283436806415908,0.22285509774912021)
 Born           0   774.21006058289220     
 Born           1   2.3227939610905399E-002
 Born           2   3.4768295290973412E-005
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27              (0.16930986675804077,0.22285509774912021)
 Born           0   732.51700947555105     
 Born           1   2.2166890124405300E-002
 Born           2   3.3190287640077961E-005
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28              (0.19270395379324562,0.22285509774912021)
 Born           0   690.58257140149874     
 Born           1   2.1138570518678200E-002
 Born           2   3.1663813859889717E-005
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29              (0.21276865429528108,0.22285509774912021)
 Born           0   651.82286604212970     
 Born           1   2.0218221950702824E-002
 Born           2   3.0298650573682339E-005
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30              (0.22929129746791030,0.22285509774912021)
 Born           0   618.80274390357386     
 Born           1   1.9455696564855081E-002
 Born           2   2.9167785499789179E-005
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31              (0.24209679875978482,0.22285509774912021)
 Born           0   593.01050763869739     
 Born           1   1.8873712059088148E-002
 Born           2   2.8304597668666872E-005
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32              (0.25104966449521376,0.22285509774912021)
 Born           0   575.07324401259791     
 Born           1   1.8476081885411881E-002
 Born           2   2.7714743025293669E-005
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33              (0.25605700552735011,0.22285509774912021)
 Born           0   565.12386272641800     
 Born           1   1.8258075440693074E-002
 Born           2   2.7391299948007179E-005
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34              (0.27503555055706175,0.22285509774912021)
 Born           0   528.31949742689335     
 Born           1   1.7467808763547869E-002
 Born           2   2.6218457649601570E-005
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35              (0.33609845384965115,0.22285509774912021)
 Born           0   427.28303402724993     
 Born           1   1.5437392238311125E-002
 Born           2   2.3200292498617407E-005
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36              (0.39583418661213898,0.22285509774912021)
 Born           0   362.09656687138471     
 Born           1   1.4235921907300853E-002
 Born           2   2.1405846652249407E-005
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37              (0.40924100000000002,0.20693687648132592)
 Born           0   339.72723747981547     
 Born           1   1.3758258891731222E-002
 Born           2   2.0702605919627873E-005
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38              (0.40924100000000002,0.17510043394573729)
 Born           0   311.44719323258573     
 Born           1   1.3090314716798944E-002
 Born           2   1.9728602898039782E-005
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39              (0.40924100000000002,0.14326399141014870)
 Born           0   297.04849757141471     
 Born           1   1.2311822483270540E-002
 Born           2   1.8589496974116439E-005
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40              (0.40924100000000002,0.11142754887456011)
 Born           0   299.92050912655725     
 Born           1   1.1443077172670398E-002
 Born           2   1.7314972998410481E-005
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41         (0.40924100000000002,7.95911063389714984E-002)
 Born           0   303.15733943979023     
 Born           1   1.0551437517857833E-002
 Born           2   1.6004593077854539E-005
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42         (0.40924100000000002,4.77546638033829046E-002)
 Born           0   306.79385601173294     
 Born           1   9.7737745296264198E-003
 Born           2   1.4860942040937433E-005
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43         (0.40924100000000002,1.59182212677943004E-002)
 Born           0   310.86862969677037     
 Born           1   9.3039933958889310E-003
 Born           2   1.4170522497941645E-005
           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   -0.49882382    0.22285510
TBREF: GREF for energy:    5   -0.49381648    0.22285510
TBREF: GREF for energy:    6   -0.48486361    0.22285510
TBREF: GREF for energy:    7   -0.47205811    0.22285510
TBREF: GREF for energy:    8   -0.45553547    0.22285510
TBREF: GREF for energy:    9   -0.43547077    0.22285510
TBREF: GREF for energy:   10   -0.41207668    0.22285510
TBREF: GREF for energy:   11   -0.38560118    0.22285510
TBREF: GREF for energy:   12   -0.35632492    0.22285510
TBREF: GREF for energy:   13   -0.32455821    0.22285510
TBREF: GREF for energy:   14   -0.29063781    0.22285510
TBREF: GREF for energy:   15   -0.25492327    0.22285510
TBREF: GREF for energy:   16   -0.21779317    0.22285510
TBREF: GREF for energy:   17   -0.17964111    0.22285510
TBREF: GREF for energy:   18   -0.14087150    0.22285510
TBREF: GREF for energy:   19   -0.10189531    0.22285510
TBREF: GREF for energy:   20   -0.06312571    0.22285510
TBREF: GREF for energy:   21   -0.02497364    0.22285510
TBREF: GREF for energy:   22    0.01215645    0.22285510
TBREF: GREF for energy:   23    0.04787099    0.22285510
TBREF: GREF for energy:   24    0.08179140    0.22285510
TBREF: GREF for energy:   25    0.11355810    0.22285510
TBREF: GREF for energy:   26    0.14283437    0.22285510
TBREF: GREF for energy:   27    0.16930987    0.22285510
TBREF: GREF for energy:   28    0.19270395    0.22285510
TBREF: GREF for energy:   29    0.21276865    0.22285510
TBREF: GREF for energy:   30    0.22929130    0.22285510
TBREF: GREF for energy:   31    0.24209680    0.22285510
TBREF: GREF for energy:   32    0.25104966    0.22285510
TBREF: GREF for energy:   33    0.25605701    0.22285510
TBREF: GREF for energy:   34    0.27503555    0.22285510
TBREF: GREF for energy:   35    0.33609845    0.22285510
TBREF: GREF for energy:   36    0.39583419    0.22285510
TBREF: GREF for energy:   37    0.40924100    0.20693688
TBREF: GREF for energy:   38    0.40924100    0.17510043
TBREF: GREF for energy:   39    0.40924100    0.14326399
TBREF: GREF for energy:   40    0.40924100    0.11142755
TBREF: GREF for energy:   41    0.40924100    0.07959111
TBREF: GREF for energy:   42    0.40924100    0.04775466
TBREF: GREF for energy:   43    0.40924100    0.01591822
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =  -0.500000   0.025116 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   2 ENERGY =  -0.500000   0.111428 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =   3 ENERGY =  -0.500000   0.197739 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   4 ENERGY =  -0.498824   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.493816   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.484864   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.472058   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.455535   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.435471   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =  -0.412077   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =  -0.385601   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =  -0.356325   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =  -0.324558   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =  -0.290638   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =  -0.254923   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =  -0.217793   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =  -0.179641   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =  -0.140872   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =  -0.101895   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =  -0.063126   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =  -0.024974   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  22 ENERGY =   0.012156   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  23 ENERGY =   0.047871   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  24 ENERGY =   0.081791   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  25 ENERGY =   0.113558   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  26 ENERGY =   0.142834   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  27 ENERGY =   0.169310   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  28 ENERGY =   0.192704   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  29 ENERGY =   0.212769   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  30 ENERGY =   0.229291   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  31 ENERGY =   0.242097   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  32 ENERGY =   0.251050   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  33 ENERGY =   0.256057   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  34 ENERGY =   0.275036   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  35 ENERGY =   0.336098   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  36 ENERGY =   0.395834   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  37 ENERGY =   0.409241   0.206937 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  38 ENERGY =   0.409241   0.175100 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  39 ENERGY =   0.409241   0.143264 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  40 ENERGY =   0.409241   0.111428 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  41 ENERGY =   0.409241   0.079591 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  42 ENERGY =   0.409241   0.047755 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  43 ENERGY =   0.409241   0.015918 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1       (-0.50000000000000000,2.51161406545832439E-002)
 Born           0   1057.7115446411849     
 Born           1   3.2379231884431620E-002
 Born           2   4.9259786620268452E-005
 energy           2            (-0.50000000000000000,0.11142754887456011)
 Born           0   1053.9209752997265     
 Born           1   3.2251529053519322E-002
 Born           2   4.8831371011552623E-005
 energy           3            (-0.50000000000000000,0.19773895709453695)
 Born           0   1045.9734096682321     
 Born           1   3.2047296624394511E-002
 Born           2   4.8292968118467525E-005
 energy           4            (-0.49882382152735005,0.22285509774912021)
 Born           0   1042.5645185506125     
 Born           1   3.1962151384340970E-002
 Born           2   4.8098969497449558E-005
 energy           5            (-0.49381648049521376,0.22285509774912021)
 Born           0   1040.5062485043031     
 Born           1   3.1898962603811143E-002
 Born           2   4.8003748098995872E-005
 energy           6            (-0.48486361475978479,0.22285509774912021)
 Born           0   1036.8584876057084     
 Born           1   3.1786672587001498E-002
 Born           2   4.7834500378008447E-005
 energy           7            (-0.47205811346791021,0.22285509774912021)
 Born           0   1031.7136865436662     
 Born           1   3.1627605606873138E-002
 Born           2   4.7594668799541063E-005
 energy           8            (-0.45553547029528102,0.22285509774912021)
 Born           0   1025.2034617229795     
 Born           1   3.1425075049491137E-002
 Born           2   4.7289155849404685E-005
 energy           9            (-0.43547076979324556,0.22285509774912021)
 Born           0   1017.4946521216486     
 Born           1   3.1183278756163012E-002
 Born           2   4.6924161541131708E-005
 energy          10            (-0.41207668275804066,0.22285509774912021)
 Born           0   1008.7849003221681     
 Born           1   3.0907184858733124E-002
 Born           2   4.6507006208249796E-005
 energy          11            (-0.38560118406415900,0.22285509774912021)
 Born           0   999.29706420730065     
 Born           1   3.0602387805877880E-002
 Born           2   4.6045906278463737E-005
 energy          12            (-0.35632491665015553,0.22285509774912021)
 Born           0   989.27207462765887     
 Born           1   3.0274925185698173E-002
 Born           2   4.5549690172892836E-005
 energy          13            (-0.32455821415443470,0.22285509774912021)
 Born           0   978.95956927142902     
 Born           1   2.9931039742181847E-002
 Born           2   4.5027430907641276E-005
 energy          14            (-0.29063781033142472,0.22285509774912021)
 Born           0   968.60512824746411     
 Born           1   2.9576859703116371E-002
 Born           2   4.4487956324717180E-005
 energy          15            (-0.25492326916279645,0.22285509774912021)
 Born           0   958.43217213780747     
 Born           1   2.9217953758447521E-002
 Born           2   4.3939176119400246E-005
 energy          16            (-0.21779317318304203,0.22285509774912021)
 Born           0   948.61552460571534     
 Born           1   2.8858694641422915E-002
 Born           2   4.3387136233807984E-005
 energy          17            (-0.17964111030181629,0.22285509774912021)
 Born           0   939.24239993675258     
 Born           1   2.8501341059268336E-002
 Born           2   4.2834686393301067E-005
 energy          18            (-0.14087150161225492,0.22285509774912021)
 Born           0   930.25571260652305     
 Born           1   2.8144736550291597E-002
 Born           2   4.2279645907806664E-005
 energy          19            (-0.10189531438774498,0.22285509774912021)
 Born           0   921.37578766671970     
 Born           1   2.7782565869617522E-002
 Born           2   4.1712428187848767E-005
 energy          20       (-6.31257056981836678E-002,0.22285509774912021)
 Born           0   912.00361681185473     
 Born           1   2.7401291915690421E-002
 Born           2   4.1113330391759020E-005
 energy          21       (-2.49736428169579083E-002,0.22285509774912021)
 Born           0   901.12845729209164     
 Born           1   2.6978365335877816E-002
 Born           2   4.0450275890982722E-005
 energy          22        (1.21564531627965239E-002,0.22285509774912021)
 Born           0   887.30114361939764     
 Born           1   2.6482185329509259E-002
 Born           2   3.9678918457857927E-005
 energy          23        (4.78709943314247280E-002,0.22285509774912021)
 Born           0   868.78310636143760     
 Born           1   2.5876354632226223E-002
 Born           2   3.8748535549848686E-005
 energy          24        (8.17913981544347024E-002,0.22285509774912021)
 Born           0   843.98711461675373     
 Born           1   2.5130699639645177E-002
 Born           2   3.7617336474900069E-005
 energy          25             (0.11355810065015552,0.22285509774912021)
 Born           0   812.19102555226118     
 Born           1   2.4237966200916991E-002
 Born           2   3.6276047608178829E-005
 energy          26             (0.14283436806415908,0.22285509774912021)
 Born           0   774.21006058289220     
 Born           1   2.3227939610905399E-002
 Born           2   3.4768295290973412E-005
 energy          27             (0.16930986675804077,0.22285509774912021)
 Born           0   732.51700947555105     
 Born           1   2.2166890124405300E-002
 Born           2   3.3190287640077961E-005
 energy          28             (0.19270395379324562,0.22285509774912021)
 Born           0   690.58257140149874     
 Born           1   2.1138570518678200E-002
 Born           2   3.1663813859889717E-005
 energy          29             (0.21276865429528108,0.22285509774912021)
 Born           0   651.82286604212970     
 Born           1   2.0218221950702824E-002
 Born           2   3.0298650573682339E-005
 energy          30             (0.22929129746791030,0.22285509774912021)
 Born           0   618.80274390357386     
 Born           1   1.9455696564855081E-002
 Born           2   2.9167785499789179E-005
 energy          31             (0.24209679875978482,0.22285509774912021)
 Born           0   593.01050763869739     
 Born           1   1.8873712059088148E-002
 Born           2   2.8304597668666872E-005
 energy          32             (0.25104966449521376,0.22285509774912021)
 Born           0   575.07324401259791     
 Born           1   1.8476081885411881E-002
 Born           2   2.7714743025293669E-005
 energy          33             (0.25605700552735011,0.22285509774912021)
 Born           0   565.12386272641800     
 Born           1   1.8258075440693074E-002
 Born           2   2.7391299948007179E-005
 energy          34             (0.27503555055706175,0.22285509774912021)
 Born           0   528.31949742689335     
 Born           1   1.7467808763547869E-002
 Born           2   2.6218457649601570E-005
 energy          35             (0.33609845384965115,0.22285509774912021)
 Born           0   427.28303402724993     
 Born           1   1.5437392238311125E-002
 Born           2   2.3200292498617407E-005
 energy          36             (0.39583418661213898,0.22285509774912021)
 Born           0   362.09656687138471     
 Born           1   1.4235921907300853E-002
 Born           2   2.1405846652249407E-005
 energy          37             (0.40924100000000002,0.20693687648132592)
 Born           0   339.72723747981547     
 Born           1   1.3758258891731222E-002
 Born           2   2.0702605919627873E-005
 energy          38             (0.40924100000000002,0.17510043394573729)
 Born           0   311.44719323258573     
 Born           1   1.3090314716798944E-002
 Born           2   1.9728602898039782E-005
 energy          39             (0.40924100000000002,0.14326399141014870)
 Born           0   297.04849757141471     
 Born           1   1.2311822483270540E-002
 Born           2   1.8589496974116439E-005
 energy          40             (0.40924100000000002,0.11142754887456011)
 Born           0   299.92050912655725     
 Born           1   1.1443077172670398E-002
 Born           2   1.7314972998410481E-005
 energy          41        (0.40924100000000002,7.95911063389714984E-002)
 Born           0   303.15733943979023     
 Born           1   1.0551437517857833E-002
 Born           2   1.6004593077854539E-005
 energy          42        (0.40924100000000002,4.77546638033829046E-002)
 Born           0   306.79385601173294     
 Born           1   9.7737745296264198E-003
 Born           2   1.4860942040937433E-005
 energy          43        (0.40924100000000002,1.59182212677943004E-002)
 Born           0   310.86862969677037     
 Born           1   9.3039933958889310E-003
 Born           2   1.4170522497941645E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.69584902
          p =  0.64821639
          d =  9.62662403
          ns  -0.00519303
          -------------------
          TOT 10.96549641

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

 Sum of valence charges of atoms (local summation)   10.965496406489859     

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

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

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


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

  Atom    1 charge in wigner seitz cell = 28.965496

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.034504

                old E Fermi   0.4092410000 Delta E_F =  -0.51057606E-02
                new E FERMI   0.4143467606  DOS(E_F) =     6.757777
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.034504    -0.006792
 ICC in VMADELBLK           0
                         ------------------------------

===============================================================================
 in espcb:           1           0           1           1
 in espcb:           2           0           1           1
 in espcb:           3           0           1           1
 in espcb:           4           1           1           1
 in espcb:           5           1           1           1
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 ATOM=           1 LAMBDA_XC=   1.0000000000000000     
  VOL INT.    22.343768184  VAV INT.   -15.565022270  VMT ZERO     0.696615814
===============================================================================

 MIXSTR   1.0000000000000000E-002
      rms-error for atom  1 :v+ + v- =  1.5896D-01
      rms-error non spherical contribution for atom   1 :v+ + v- =  8.0083D-02
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  1.7800D-01
-------------------------------------------------------------------------------
                    mixing factor used :     1.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.32056237 p =  -431.55767768

       valence  contribution :  s =     0.04390628 p =     0.09613993
                                d =     1.93268956
                                ns     -0.00023465
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.80573893
                                   band energy per atom :    2.0725011159

     coulomb  contribution :   0   1437.57571063  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00044110
     --------------------------------------------------------------------
     tot. coulomb contribution :   1437.57526953

     ex.-cor. contribution :   0   -130.82622787  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00253925
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.82368861

     eff. pot. contribution     :  -2710.79473154
     total double counting contribution                 :  -1404.04315063
                                   sum of band energies :    2.0725011159
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.84888955
                                eV  :           -44965.11302148
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
