# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110104519
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,2.51161406545832439E-002)
 Born           0   1056.6190693068072     
 Born           1   3.2407516313002482E-002
 Born           2   4.9777132226460624E-005
 writing tmat to file           1           1           1           9           9
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.11142754887456011)
 Born           0   1052.8989063242814     
 Born           1   3.2277223098903511E-002
 Born           2   4.9338551562679807E-005
 writing tmat to file           2           1           1           9           9
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.19773895709453695)
 Born           0   1045.0926269973149     
 Born           1   3.2066700943064290E-002
 Born           2   4.8775182788910994E-005
 writing tmat to file           3           1           1           9           9
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.49881589096373113,0.22285509774912021)
 Born           0   1041.7287979732585     
 Born           1   3.1979280640929045E-002
 Born           2   4.8572192239670372E-005
 writing tmat to file           4           1           1           9           9
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.49377478716723500,0.22285509774912021)
 Born           0   1039.6503832544336     
 Born           1   3.1916816264149141E-002
 Born           2   4.8479456232465172E-005
 writing tmat to file           5           1           1           9           9
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.48476155536242305,0.22285509774912021)
 Born           0   1035.9668518221533     
 Born           1   3.1805845339536454E-002
 Born           2   4.8314725631981475E-005
 writing tmat to file           6           1           1           9           9
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.47186971101545155,0.22285509774912021)
 Born           0   1030.7714464826759     
 Born           1   3.1648719688984896E-002
 Born           2   4.8081522556183379E-005
 writing tmat to file           7           1           1           9           9
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.45523566138888638,0.22285509774912021)
 Born           0   1024.1969242161522     
 Born           1   3.1448792374246075E-002
 Born           2   4.7784864033205154E-005
 writing tmat to file           8           1           1           9           9
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9             (-0.43503567156849765,0.22285509774912021)
 Born           0   1016.4115967376733     
 Born           1   3.1210313498628944E-002
 Born           2   4.7431100829596788E-005
 writing tmat to file           9           1           1           9           9
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10             (-0.41148384631596086,0.22285509774912021)
 Born           0   1007.6149068001685     
 Born           1   3.0938316250511022E-002
 Born           2   4.7027739903672506E-005
 writing tmat to file          10           1           1           9           9
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11             (-0.38482983251436570,0.22285509774912021)
 Born           0   998.03184873218413     
 Born           1   3.0638472889158060E-002
 Born           2   4.6583218805500883E-005
 writing tmat to file          11           1           1           9           9
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12             (-0.35535616538029330,0.22285509774912021)
 Born           0   987.90585713480186     
 Born           1   3.0316910935252243E-002
 Born           2   4.6106616786451667E-005
 writing tmat to file          12           1           1           9           9
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13             (-0.32337527102426827,0.22285509774912021)
 Born           0   977.48950413389002     
 Born           1   2.9979973288789371E-002
 Born           2   4.5607276747120736E-005
 writing tmat to file          13           1           1           9           9
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14             (-0.28922615367966764,0.22285509774912021)
 Born           0   967.03184030374553     
 Born           1   2.9633894163646292E-002
 Born           2   4.5094294987533755E-005
 writing tmat to file          14           1           1           9           9
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15             (-0.25327080174341721,0.22285509774912021)
 Born           0   956.76044416208583     
 Born           1   2.9284344998215146E-002
 Born           2   4.4575809422805446E-005
 writing tmat to file          15           1           1           9           9
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16             (-0.21589035040077142,0.22285509774912021)
 Born           0   946.85516958241385     
 Born           1   2.8935780544838724E-002
 Born           2   4.4057985472604909E-005
 writing tmat to file          16           1           1           9           9
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17             (-0.17748104138818932,0.22285509774912021)
 Born           0   937.40929783627041     
 Born           1   2.8590488690870088E-002
 Born           2   4.3543567070063086E-005
 writing tmat to file          17           1           1           9           9
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18             (-0.13845002267001069,0.22285509774912021)
 Born           0   928.37285222890785     
 Born           1   2.8247233012280059E-002
 Born           2   4.3029851472851242E-005
 writing tmat to file          18           1           1           9           9
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19        (-9.92110325294502937E-002,0.22285509774912021)
 Born           0   919.47386258873939     
 Born           1   2.7899415610904123E-002
 Born           2   4.2506018753484669E-005
 writing tmat to file          19           1           1           9           9
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20        (-6.01800138112716931E-002,0.22285509774912021)
 Born           0   910.12022288210596     
 Born           1   2.7532870273563149E-002
 Born           2   4.1950000875496903E-005
 writing tmat to file          20           1           1           9           9
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21        (-2.17707047986895746E-002,0.22285509774912021)
 Born           0   899.30430762660910     
 Born           1   2.7123879180495716E-002
 Born           2   4.1325709615959365E-005
 writing tmat to file          21           1           1           9           9
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (1.56097465439561881E-002,0.22285509774912021)
 Born           0   885.57147119542594     
 Born           1   2.6638941691447073E-002
 Born           2   4.0582712151556434E-005
 writing tmat to file          22           1           1           9           9
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (5.15650984802065587E-002,0.22285509774912021)
 Born           0   867.16383667582329     
 Born           1   2.6038990079568142E-002
 Born           2   3.9662232890738406E-005
 writing tmat to file          23           1           1           9           9
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (8.57142158248072189E-002,0.22285509774912021)
 Born           0   842.45989363996114     
 Born           1   2.5290784862744609E-002
 Born           2   3.8513782798732372E-005
 writing tmat to file          24           1           1           9           9
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25              (0.11769511018083224,0.22285509774912021)
 Born           0   810.69729166528339     
 Born           1   2.4384594075197448E-002
 Born           2   3.7121637546016264E-005
 writing tmat to file          25           1           1           9           9
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26              (0.14716877731490474,0.22285509774912021)
 Born           0   772.66440657950318     
 Born           1   2.3349640562853085E-002
 Born           2   3.5528776830546771E-005
 writing tmat to file          26           1           1           9           9
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27              (0.17382279111649987,0.22285509774912021)
 Born           0   730.83727034511332     
 Born           1   2.2254347918311546E-002
 Born           2   3.3838470933282764E-005
 writing tmat to file          27           1           1           9           9
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28              (0.19737461636903664,0.22285509774912021)
 Born           0   688.71833964313680     
 Born           1   2.1186833173056151E-002
 Born           2   3.2185675383454110E-005
 writing tmat to file          28           1           1           9           9
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29              (0.21757460618942540,0.22285509774912021)
 Born           0   649.76530142214062     
 Born           1   2.0227365971568871E-002
 Born           2   3.0695147477272558E-005
 writing tmat to file          29           1           1           9           9
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30              (0.23420865581599060,0.22285509774912021)
 Born           0   616.57545503180097     
 Born           1   1.9429989953377694E-002
 Born           2   2.9452522376890254E-005
 writing tmat to file          30           1           1           9           9
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31              (0.24710050016296201,0.22285509774912021)
 Born           0   590.65334824090678     
 Born           1   1.8820104765796531E-002
 Born           2   2.8499541984181757E-005
 writing tmat to file          31           1           1           9           9
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32              (0.25611373196777393,0.22285509774912021)
 Born           0   572.62942231189959     
 Born           1   1.8402830431427524E-002
 Born           2   2.7846200486551416E-005
 writing tmat to file          32           1           1           9           9
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33              (0.26115483576427012,0.22285509774912021)
 Born           0   562.63381377949656     
 Born           1   1.8173869499763469E-002
 Born           2   2.7487235899791003E-005
 writing tmat to file          33           1           1           9           9
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34              (0.28014131135760073,0.22285509774912021)
 Born           0   525.90043479881774     
 Born           1   1.7347937727301848E-002
 Born           2   2.6189461381628154E-005
 writing tmat to file          34           1           1           9           9
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35              (0.34120421465019013,0.22285509774912021)
 Born           0   425.15624970910312     
 Born           1   1.5218916757240318E-002
 Born           2   2.2822140477175264E-005
 writing tmat to file          35           1           1           9           9
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36              (0.40093994741267797,0.22285509774912021)
 Born           0   360.18692128634672     
 Born           1   1.3958955671975564E-002
 Born           2   2.0816217880161689E-005
 writing tmat to file          36           1           1           9           9
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37              (0.41434676080053900,0.20693687648132592)
 Born           0   337.87958898185155     
 Born           1   1.3460188645177406E-002
 Born           2   2.0037570416241410E-005
 writing tmat to file          37           1           1           9           9
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38              (0.41434676080053900,0.17510043394573729)
 Born           0   309.67034817323849     
 Born           1   1.2760179435071222E-002
 Born           2   1.8952133006106397E-005
 writing tmat to file          38           1           1           9           9
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39              (0.41434676080053900,0.14326399141014870)
 Born           0   295.18303841333221     
 Born           1   1.1941151131810518E-002
 Born           2   1.7672039416506449E-005
 writing tmat to file          39           1           1           9           9
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40              (0.41434676080053900,0.11142754887456011)
 Born           0   297.99466660969443     
 Born           1   1.1022228218102505E-002
 Born           2   1.6222837526829127E-005
 writing tmat to file          40           1           1           9           9
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41         (0.41434676080053900,7.95911063389714984E-002)
 Born           0   301.16288304249980     
 Born           1   1.0072152141513701E-002
 Born           2   1.4708662733997103E-005
 writing tmat to file          41           1           1           9           9
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42         (0.41434676080053900,4.77546638033829046E-002)
 Born           0   304.72112109770421     
 Born           1   9.2361207003155976E-003
 Born           2   1.3360540582158040E-005
 writing tmat to file          42           1           1           9           9
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43         (0.41434676080053900,1.59182212677943004E-002)
 Born           0   308.70627135506538     
 Born           1   8.7272645787015279E-003
 Born           2   1.2531681922463603E-005
 writing tmat to file          43           1           1           9           9
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.50000000    0.02511614
TBREF: GREF for energy:    2   -0.50000000    0.11142755
TBREF: GREF for energy:    3   -0.50000000    0.19773896
TBREF: GREF for energy:    4   -0.49881589    0.22285510
TBREF: GREF for energy:    5   -0.49377479    0.22285510
TBREF: GREF for energy:    6   -0.48476156    0.22285510
TBREF: GREF for energy:    7   -0.47186971    0.22285510
TBREF: GREF for energy:    8   -0.45523566    0.22285510
TBREF: GREF for energy:    9   -0.43503567    0.22285510
TBREF: GREF for energy:   10   -0.41148385    0.22285510
TBREF: GREF for energy:   11   -0.38482983    0.22285510
TBREF: GREF for energy:   12   -0.35535617    0.22285510
TBREF: GREF for energy:   13   -0.32337527    0.22285510
TBREF: GREF for energy:   14   -0.28922615    0.22285510
TBREF: GREF for energy:   15   -0.25327080    0.22285510
TBREF: GREF for energy:   16   -0.21589035    0.22285510
TBREF: GREF for energy:   17   -0.17748104    0.22285510
TBREF: GREF for energy:   18   -0.13845002    0.22285510
TBREF: GREF for energy:   19   -0.09921103    0.22285510
TBREF: GREF for energy:   20   -0.06018001    0.22285510
TBREF: GREF for energy:   21   -0.02177070    0.22285510
TBREF: GREF for energy:   22    0.01560975    0.22285510
TBREF: GREF for energy:   23    0.05156510    0.22285510
TBREF: GREF for energy:   24    0.08571422    0.22285510
TBREF: GREF for energy:   25    0.11769511    0.22285510
TBREF: GREF for energy:   26    0.14716878    0.22285510
TBREF: GREF for energy:   27    0.17382279    0.22285510
TBREF: GREF for energy:   28    0.19737462    0.22285510
TBREF: GREF for energy:   29    0.21757461    0.22285510
TBREF: GREF for energy:   30    0.23420866    0.22285510
TBREF: GREF for energy:   31    0.24710050    0.22285510
TBREF: GREF for energy:   32    0.25611373    0.22285510
TBREF: GREF for energy:   33    0.26115484    0.22285510
TBREF: GREF for energy:   34    0.28014131    0.22285510
TBREF: GREF for energy:   35    0.34120421    0.22285510
TBREF: GREF for energy:   36    0.40093995    0.22285510
TBREF: GREF for energy:   37    0.41434676    0.20693688
TBREF: GREF for energy:   38    0.41434676    0.17510043
TBREF: GREF for energy:   39    0.41434676    0.14326399
TBREF: GREF for energy:   40    0.41434676    0.11142755
TBREF: GREF for energy:   41    0.41434676    0.07959111
TBREF: GREF for energy:   42    0.41434676    0.04775466
TBREF: GREF for energy:   43    0.41434676    0.01591822
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =  -0.500000   0.025116 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
===============================================================================
      ROTGLL : Expand GF for all pairs by rotation and write out (all E-points)
===============================================================================

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

 atom           1
 energy           1       (-0.50000000000000000,2.51161406545832439E-002)
 Born           0   1056.6190693068072     
 Born           1   3.2407516313002482E-002
 Born           2   4.9777132226460624E-005
 energy           2            (-0.50000000000000000,0.11142754887456011)
 Born           0   1052.8989063242814     
 Born           1   3.2277223098903511E-002
 Born           2   4.9338551562679807E-005
 energy           3            (-0.50000000000000000,0.19773895709453695)
 Born           0   1045.0926269973149     
 Born           1   3.2066700943064290E-002
 Born           2   4.8775182788910994E-005
 energy           4            (-0.49881589096373113,0.22285509774912021)
 Born           0   1041.7287979732585     
 Born           1   3.1979280640929045E-002
 Born           2   4.8572192239670372E-005
 energy           5            (-0.49377478716723500,0.22285509774912021)
 Born           0   1039.6503832544336     
 Born           1   3.1916816264149141E-002
 Born           2   4.8479456232465172E-005
 energy           6            (-0.48476155536242305,0.22285509774912021)
 Born           0   1035.9668518221533     
 Born           1   3.1805845339536454E-002
 Born           2   4.8314725631981475E-005
 energy           7            (-0.47186971101545155,0.22285509774912021)
 Born           0   1030.7714464826759     
 Born           1   3.1648719688984896E-002
 Born           2   4.8081522556183379E-005
 energy           8            (-0.45523566138888638,0.22285509774912021)
 Born           0   1024.1969242161522     
 Born           1   3.1448792374246075E-002
 Born           2   4.7784864033205154E-005
 energy           9            (-0.43503567156849765,0.22285509774912021)
 Born           0   1016.4115967376733     
 Born           1   3.1210313498628944E-002
 Born           2   4.7431100829596788E-005
 energy          10            (-0.41148384631596086,0.22285509774912021)
 Born           0   1007.6149068001685     
 Born           1   3.0938316250511022E-002
 Born           2   4.7027739903672506E-005
 energy          11            (-0.38482983251436570,0.22285509774912021)
 Born           0   998.03184873218413     
 Born           1   3.0638472889158060E-002
 Born           2   4.6583218805500883E-005
 energy          12            (-0.35535616538029330,0.22285509774912021)
 Born           0   987.90585713480186     
 Born           1   3.0316910935252243E-002
 Born           2   4.6106616786451667E-005
 energy          13            (-0.32337527102426827,0.22285509774912021)
 Born           0   977.48950413389002     
 Born           1   2.9979973288789371E-002
 Born           2   4.5607276747120736E-005
 energy          14            (-0.28922615367966764,0.22285509774912021)
 Born           0   967.03184030374553     
 Born           1   2.9633894163646292E-002
 Born           2   4.5094294987533755E-005
 energy          15            (-0.25327080174341721,0.22285509774912021)
 Born           0   956.76044416208583     
 Born           1   2.9284344998215146E-002
 Born           2   4.4575809422805446E-005
 energy          16            (-0.21589035040077142,0.22285509774912021)
 Born           0   946.85516958241385     
 Born           1   2.8935780544838724E-002
 Born           2   4.4057985472604909E-005
 energy          17            (-0.17748104138818932,0.22285509774912021)
 Born           0   937.40929783627041     
 Born           1   2.8590488690870088E-002
 Born           2   4.3543567070063086E-005
 energy          18            (-0.13845002267001069,0.22285509774912021)
 Born           0   928.37285222890785     
 Born           1   2.8247233012280059E-002
 Born           2   4.3029851472851242E-005
 energy          19       (-9.92110325294502937E-002,0.22285509774912021)
 Born           0   919.47386258873939     
 Born           1   2.7899415610904123E-002
 Born           2   4.2506018753484669E-005
 energy          20       (-6.01800138112716931E-002,0.22285509774912021)
 Born           0   910.12022288210596     
 Born           1   2.7532870273563149E-002
 Born           2   4.1950000875496903E-005
 energy          21       (-2.17707047986895746E-002,0.22285509774912021)
 Born           0   899.30430762660910     
 Born           1   2.7123879180495716E-002
 Born           2   4.1325709615959365E-005
 energy          22        (1.56097465439561881E-002,0.22285509774912021)
 Born           0   885.57147119542594     
 Born           1   2.6638941691447073E-002
 Born           2   4.0582712151556434E-005
 energy          23        (5.15650984802065587E-002,0.22285509774912021)
 Born           0   867.16383667582329     
 Born           1   2.6038990079568142E-002
 Born           2   3.9662232890738406E-005
 energy          24        (8.57142158248072189E-002,0.22285509774912021)
 Born           0   842.45989363996114     
 Born           1   2.5290784862744609E-002
 Born           2   3.8513782798732372E-005
 energy          25             (0.11769511018083224,0.22285509774912021)
 Born           0   810.69729166528339     
 Born           1   2.4384594075197448E-002
 Born           2   3.7121637546016264E-005
 energy          26             (0.14716877731490474,0.22285509774912021)
 Born           0   772.66440657950318     
 Born           1   2.3349640562853085E-002
 Born           2   3.5528776830546771E-005
 energy          27             (0.17382279111649987,0.22285509774912021)
 Born           0   730.83727034511332     
 Born           1   2.2254347918311546E-002
 Born           2   3.3838470933282764E-005
 energy          28             (0.19737461636903664,0.22285509774912021)
 Born           0   688.71833964313680     
 Born           1   2.1186833173056151E-002
 Born           2   3.2185675383454110E-005
 energy          29             (0.21757460618942540,0.22285509774912021)
 Born           0   649.76530142214062     
 Born           1   2.0227365971568871E-002
 Born           2   3.0695147477272558E-005
 energy          30             (0.23420865581599060,0.22285509774912021)
 Born           0   616.57545503180097     
 Born           1   1.9429989953377694E-002
 Born           2   2.9452522376890254E-005
 energy          31             (0.24710050016296201,0.22285509774912021)
 Born           0   590.65334824090678     
 Born           1   1.8820104765796531E-002
 Born           2   2.8499541984181757E-005
 energy          32             (0.25611373196777393,0.22285509774912021)
 Born           0   572.62942231189959     
 Born           1   1.8402830431427524E-002
 Born           2   2.7846200486551416E-005
 energy          33             (0.26115483576427012,0.22285509774912021)
 Born           0   562.63381377949656     
 Born           1   1.8173869499763469E-002
 Born           2   2.7487235899791003E-005
 energy          34             (0.28014131135760073,0.22285509774912021)
 Born           0   525.90043479881774     
 Born           1   1.7347937727301848E-002
 Born           2   2.6189461381628154E-005
 energy          35             (0.34120421465019013,0.22285509774912021)
 Born           0   425.15624970910312     
 Born           1   1.5218916757240318E-002
 Born           2   2.2822140477175264E-005
 energy          36             (0.40093994741267797,0.22285509774912021)
 Born           0   360.18692128634672     
 Born           1   1.3958955671975564E-002
 Born           2   2.0816217880161689E-005
 energy          37             (0.41434676080053900,0.20693687648132592)
 Born           0   337.87958898185155     
 Born           1   1.3460188645177406E-002
 Born           2   2.0037570416241410E-005
 energy          38             (0.41434676080053900,0.17510043394573729)
 Born           0   309.67034817323849     
 Born           1   1.2760179435071222E-002
 Born           2   1.8952133006106397E-005
 energy          39             (0.41434676080053900,0.14326399141014870)
 Born           0   295.18303841333221     
 Born           1   1.1941151131810518E-002
 Born           2   1.7672039416506449E-005
 energy          40             (0.41434676080053900,0.11142754887456011)
 Born           0   297.99466660969443     
 Born           1   1.1022228218102505E-002
 Born           2   1.6222837526829127E-005
 energy          41        (0.41434676080053900,7.95911063389714984E-002)
 Born           0   301.16288304249980     
 Born           1   1.0072152141513701E-002
 Born           2   1.4708662733997103E-005
 energy          42        (0.41434676080053900,4.77546638033829046E-002)
 Born           0   304.72112109770421     
 Born           1   9.2361207003155976E-003
 Born           2   1.3360540582158040E-005
 energy          43        (0.41434676080053900,1.59182212677943004E-002)
 Born           0   308.70627135506538     
 Born           1   8.7272645787015279E-003
 Born           2   1.2531681922463603E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.69784796
          p =  0.65329570
          d =  9.62612596
          ns  -0.00519358
          -------------------
          TOT 10.97207603

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

 Sum of valence charges of atoms (local summation)   10.972076031588623     

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

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

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


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

  Atom    1 charge in wigner seitz cell = 28.972076

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.027924

                old E Fermi   0.4143467608 Delta E_F =  -0.41462940E-02
                new E FERMI   0.4184930548  DOS(E_F) =     6.734681
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.027924    -0.006819
 ac           1           1  -2.4172698302461191E-002
 ac           1           2   1.8895345728653983E-019
 ac           1           3   1.3107132514397467E-019
 ac           1           4   3.8908045579218751E-020
 ac           1           5  -3.4273219210926453E-019
 ac           1           6  -5.1608819664244795E-020
 ac           1           7  -4.3823242931567271E-016
 ac           1           8  -2.6711245981897247E-021
 ac           1           9   3.2749376300666091E-018
 ac           1          10  -2.6586177453727251E-020
 ac           1          11   6.7849306869371516E-022
 ac           1          12   1.6737565241282887E-020
 ac           1          13   1.8288389900944493E-020
 ac           1          14  -1.9117363166816535E-021
 ac           1          15   3.9663379308034122E-021
 ac           1          16   9.7011861621870311E-020
 ac           1          17  -9.1114926743049892E-021
 ac           1          18  -1.7454575752779038E-021
 ac           1          19  -1.7162572806219030E-020
 ac           1          20  -6.0618830332209214E-021
 ac           1          21   1.8729385744090548E-003
 ac           1          22  -4.8260849584724788E-021
 ac           1          23  -1.7363768396685569E-019
 ac           1          24   2.2978647188660855E-021
 ac           1          25   1.5829220050069003E-003
 ICC in VMADELBLK           1
                         ------------------------------

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

                      Writing intercell potential for impurity

                    -------------------------------------------------------
                         1 host atoms, LMPOT = 25 output up to LM = 9
                    -------------------------------------------------------
                                     i host lm  Vint

                                      1   1  1  -0.024173
                                             2   0.000000
                                             3   0.000000
                                             4   0.000000
                                             5  -0.000000
                                             6  -0.000000
                                             7  -0.000000
                                             8  -0.000000
                                             9   0.000000
                    -------------------------------------------------------
===============================================================================

 KKRFLEX WRITEOUT
 T
 ac2           1           1          25  -2.4172698302461191E-002   1.8895345728653983E-019   1.3107132514397467E-019   3.8908045579218751E-020  -3.4273219210926453E-019  -5.1608819664244795E-020  -4.3823242931567271E-016  -2.6711245981897247E-021   3.2749376300666091E-018  -2.6586177453727251E-020   6.7849306869371516E-022   1.6737565241282887E-020   1.8288389900944493E-020  -1.9117363166816535E-021   3.9663379308034122E-021   9.7011861621870311E-020  -9.1114926743049892E-021  -1.7454575752779038E-021  -1.7162572806219030E-020  -6.0618830332209214E-021   1.8729385744090548E-003  -4.8260849584724788E-021  -1.7363768396685569E-019   2.2978647188660855E-021   1.5829220050069003E-003
 ac2           1           1          25  -2.4172698302461191E-002   1.8895345728653983E-019   1.3107132514397467E-019   3.8908045579218751E-020  -3.4273219210926453E-019  -5.1608819664244795E-020  -4.3823242931567271E-016  -2.6711245981897247E-021   3.2749376300666091E-018  -2.6586177453727251E-020   6.7849306869371516E-022   1.6737565241282887E-020   1.8288389900944493E-020  -1.9117363166816535E-021   3.9663379308034122E-021   9.7011861621870311E-020  -9.1114926743049892E-021  -1.7454575752779038E-021  -1.7162572806219030E-020  -6.0618830332209214E-021   1.8729385744090548E-003  -4.8260849584724788E-021  -1.7363768396685569E-019   2.2978647188660855E-021   1.5829220050069003E-003
 ac2           1           1          25  -2.4172698302461191E-002   1.8895345728653983E-019   1.3107132514397467E-019   3.8908045579218751E-020  -3.4273219210926453E-019  -5.1608819664244795E-020  -4.3823242931567271E-016  -2.6711245981897247E-021   3.2749376300666091E-018  -2.6586177453727251E-020   6.7849306869371516E-022   1.6737565241282887E-020   1.8288389900944493E-020  -1.9117363166816535E-021   3.9663379308034122E-021   9.7011861621870311E-020  -9.1114926743049892E-021  -1.7454575752779038E-021  -1.7162572806219030E-020  -6.0618830332209214E-021   1.8729385744090548E-003  -4.8260849584724788E-021  -1.7363768396685569E-019   2.2978647188660855E-021   1.5829220050069003E-003
 ac2           1           1          25  -2.4172698302461191E-002   1.8895345728653983E-019   1.3107132514397467E-019   3.8908045579218751E-020  -3.4273219210926453E-019  -5.1608819664244795E-020  -4.3823242931567271E-016  -2.6711245981897247E-021   3.2749376300666091E-018  -2.6586177453727251E-020   6.7849306869371516E-022   1.6737565241282887E-020   1.8288389900944493E-020  -1.9117363166816535E-021   3.9663379308034122E-021   9.7011861621870311E-020  -9.1114926743049892E-021  -1.7454575752779038E-021  -1.7162572806219030E-020  -6.0618830332209214E-021   1.8729385744090548E-003  -4.8260849584724788E-021  -1.7363768396685569E-019   2.2978647188660855E-021   1.5829220050069003E-003
 ac2           1           1          25  -2.4172698302461191E-002   1.8895345728653983E-019   1.3107132514397467E-019   3.8908045579218751E-020  -3.4273219210926453E-019  -5.1608819664244795E-020  -4.3823242931567271E-016  -2.6711245981897247E-021   3.2749376300666091E-018  -2.6586177453727251E-020   6.7849306869371516E-022   1.6737565241282887E-020   1.8288389900944493E-020  -1.9117363166816535E-021   3.9663379308034122E-021   9.7011861621870311E-020  -9.1114926743049892E-021  -1.7454575752779038E-021  -1.7162572806219030E-020  -6.0618830332209214E-021   1.8729385744090548E-003  -4.8260849584724788E-021  -1.7363768396685569E-019   2.2978647188660855E-021   1.5829220050069003E-003
 ac2           1           1          25  -2.4172698302461191E-002   1.8895345728653983E-019   1.3107132514397467E-019   3.8908045579218751E-020  -3.4273219210926453E-019  -5.1608819664244795E-020  -4.3823242931567271E-016  -2.6711245981897247E-021   3.2749376300666091E-018  -2.6586177453727251E-020   6.7849306869371516E-022   1.6737565241282887E-020   1.8288389900944493E-020  -1.9117363166816535E-021   3.9663379308034122E-021   9.7011861621870311E-020  -9.1114926743049892E-021  -1.7454575752779038E-021  -1.7162572806219030E-020  -6.0618830332209214E-021   1.8729385744090548E-003  -4.8260849584724788E-021  -1.7363768396685569E-019   2.2978647188660855E-021   1.5829220050069003E-003
 ac2           1           1          25  -2.4172698302461191E-002   1.8895345728653983E-019   1.3107132514397467E-019   3.8908045579218751E-020  -3.4273219210926453E-019  -5.1608819664244795E-020  -4.3823242931567271E-016  -2.6711245981897247E-021   3.2749376300666091E-018  -2.6586177453727251E-020   6.7849306869371516E-022   1.6737565241282887E-020   1.8288389900944493E-020  -1.9117363166816535E-021   3.9663379308034122E-021   9.7011861621870311E-020  -9.1114926743049892E-021  -1.7454575752779038E-021  -1.7162572806219030E-020  -6.0618830332209214E-021   1.8729385744090548E-003  -4.8260849584724788E-021  -1.7363768396685569E-019   2.2978647188660855E-021   1.5829220050069003E-003
 ac2           1           1          25  -2.4172698302461191E-002   1.8895345728653983E-019   1.3107132514397467E-019   3.8908045579218751E-020  -3.4273219210926453E-019  -5.1608819664244795E-020  -4.3823242931567271E-016  -2.6711245981897247E-021   3.2749376300666091E-018  -2.6586177453727251E-020   6.7849306869371516E-022   1.6737565241282887E-020   1.8288389900944493E-020  -1.9117363166816535E-021   3.9663379308034122E-021   9.7011861621870311E-020  -9.1114926743049892E-021  -1.7454575752779038E-021  -1.7162572806219030E-020  -6.0618830332209214E-021   1.8729385744090548E-003  -4.8260849584724788E-021  -1.7363768396685569E-019   2.2978647188660855E-021   1.5829220050069003E-003
 ac2           1           1          25  -2.4172698302461191E-002   1.8895345728653983E-019   1.3107132514397467E-019   3.8908045579218751E-020  -3.4273219210926453E-019  -5.1608819664244795E-020  -4.3823242931567271E-016  -2.6711245981897247E-021   3.2749376300666091E-018  -2.6586177453727251E-020   6.7849306869371516E-022   1.6737565241282887E-020   1.8288389900944493E-020  -1.9117363166816535E-021   3.9663379308034122E-021   9.7011861621870311E-020  -9.1114926743049892E-021  -1.7454575752779038E-021  -1.7162572806219030E-020  -6.0618830332209214E-021   1.8729385744090548E-003  -4.8260849584724788E-021  -1.7363768396685569E-019   2.2978647188660855E-021   1.5829220050069003E-003
 ac2           1           1          25  -2.4172698302461191E-002   1.8895345728653983E-019   1.3107132514397467E-019   3.8908045579218751E-020  -3.4273219210926453E-019  -5.1608819664244795E-020  -4.3823242931567271E-016  -2.6711245981897247E-021   3.2749376300666091E-018  -2.6586177453727251E-020   6.7849306869371516E-022   1.6737565241282887E-020   1.8288389900944493E-020  -1.9117363166816535E-021   3.9663379308034122E-021   9.7011861621870311E-020  -9.1114926743049892E-021  -1.7454575752779038E-021  -1.7162572806219030E-020  -6.0618830332209214E-021   1.8729385744090548E-003  -4.8260849584724788E-021  -1.7363768396685569E-019   2.2978647188660855E-021   1.5829220050069003E-003
 ac2           1           1          25  -2.4172698302461191E-002   1.8895345728653983E-019   1.3107132514397467E-019   3.8908045579218751E-020  -3.4273219210926453E-019  -5.1608819664244795E-020  -4.3823242931567271E-016  -2.6711245981897247E-021   3.2749376300666091E-018  -2.6586177453727251E-020   6.7849306869371516E-022   1.6737565241282887E-020   1.8288389900944493E-020  -1.9117363166816535E-021   3.9663379308034122E-021   9.7011861621870311E-020  -9.1114926743049892E-021  -1.7454575752779038E-021  -1.7162572806219030E-020  -6.0618830332209214E-021   1.8729385744090548E-003  -4.8260849584724788E-021  -1.7363768396685569E-019   2.2978647188660855E-021   1.5829220050069003E-003
 ac2           1           1          25  -2.4172698302461191E-002   1.8895345728653983E-019   1.3107132514397467E-019   3.8908045579218751E-020  -3.4273219210926453E-019  -5.1608819664244795E-020  -4.3823242931567271E-016  -2.6711245981897247E-021   3.2749376300666091E-018  -2.6586177453727251E-020   6.7849306869371516E-022   1.6737565241282887E-020   1.8288389900944493E-020  -1.9117363166816535E-021   3.9663379308034122E-021   9.7011861621870311E-020  -9.1114926743049892E-021  -1.7454575752779038E-021  -1.7162572806219030E-020  -6.0618830332209214E-021   1.8729385744090548E-003  -4.8260849584724788E-021  -1.7363768396685569E-019   2.2978647188660855E-021   1.5829220050069003E-003
 ac2           1           1          25  -2.4172698302461191E-002   1.8895345728653983E-019   1.3107132514397467E-019   3.8908045579218751E-020  -3.4273219210926453E-019  -5.1608819664244795E-020  -4.3823242931567271E-016  -2.6711245981897247E-021   3.2749376300666091E-018  -2.6586177453727251E-020   6.7849306869371516E-022   1.6737565241282887E-020   1.8288389900944493E-020  -1.9117363166816535E-021   3.9663379308034122E-021   9.7011861621870311E-020  -9.1114926743049892E-021  -1.7454575752779038E-021  -1.7162572806219030E-020  -6.0618830332209214E-021   1.8729385744090548E-003  -4.8260849584724788E-021  -1.7363768396685569E-019   2.2978647188660855E-021   1.5829220050069003E-003
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 in espcb:           1           0           1           1
 in espcb:           2           0           1           1
 in espcb:           3           0           1           1
 in espcb:           4           1           1           1
 in espcb:           5           1           1           1
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 ATOM=           1 LAMBDA_XC=   1.0000000000000000     
  VOL INT.    22.343768184  VAV INT.   -15.583299201  VMT ZERO     0.697433802
===============================================================================

 MIXSTR   1.0000000000000000E-002
      rms-error for atom  1 :v+ + v- =  1.5522D-01
      rms-error non spherical contribution for atom   1 :v+ + v- =  7.9230D-02
-------------------------------------------------------------------------------

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

 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 = -1471.23217954 p =  -431.44412691

       valence  contribution :  s =     0.04352328 p =     0.09945537
                                d =     1.97961740
                                ns     -0.00026078
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.55397118
                                   band energy per atom :    2.1223352698

     coulomb  contribution :   0   1436.97361452  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00044093
     --------------------------------------------------------------------
     tot. coulomb contribution :   1436.97317359

     ex.-cor. contribution :   0   -130.79623103  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00253883
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.79369220

     eff. pot. contribution     :  -2710.47910118
     total double counting contribution                 :  -1404.29961979
                                   sum of band energies :    2.1223352698
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.85359096
                                eV  :           -44965.17698792
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
