# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110122132
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,2.51161406545832439E-002)
 Born           0   1055.5698202022402     
 Born           1   3.2433434499958412E-002
 Born           2   5.0273020822995866E-005
 writing tmat to file           1           1           1           9           9
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.11142754887456011)
 Born           0   1051.9161233534367     
 Born           1   3.2300751912821925E-002
 Born           2   4.9825539139602569E-005
 writing tmat to file           2           1           1           9           9
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.19773895709453695)
 Born           0   1044.2434313678689     
 Born           1   3.2084350389355941E-002
 Born           2   4.9239446718001932E-005
 writing tmat to file           3           1           1           9           9
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.49880945069926474,0.22285509774912021)
 Born           0   1040.9226833550435     
 Born           1   3.1994819182452325E-002
 Born           2   4.9028260138095912E-005
 writing tmat to file           4           1           1           9           9
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.49374092878445552,0.22285509774912021)
 Born           0   1038.8269265055137     
 Born           1   3.1933140300170429E-002
 Born           2   4.8938071645433894E-005
 writing tmat to file           5           1           1           9           9
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.48467867480791621,0.22285509774912021)
 Born           0   1035.1125582119073     
 Born           1   3.1823595754277824E-002
 Born           2   4.8777966401029280E-005
 writing tmat to file           6           1           1           9           9
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.47171671285816408,0.22285509774912021)
 Born           0   1029.8734307563054     
 Born           1   3.1668560535422614E-002
 Born           2   4.8551540650789529E-005
 writing tmat to file           7           1           1           9           9
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.45499219210481839,0.22285509774912021)
 Born           0   1023.2431804488897     
 Born           1   3.1471421217665711E-002
 Born           2   4.8263918227650987E-005
 writing tmat to file           8           1           1           9           9
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9             (-0.43468233632388287,0.22285509774912021)
 Born           0   1015.3912572000377     
 Born           1   3.1236472472780358E-002
 Born           2   4.7921591779093655E-005
 writing tmat to file           9           1           1           9           9
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10             (-0.41100241477392180,0.22285509774912021)
 Born           0   1006.5185022429882     
 Born           1   3.0968803668907981E-002
 Born           2   4.7532245856552082E-005
 writing tmat to file          10           1           1           9           9
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11             (-0.38420343214537295,0.22285509774912021)
 Born           0   996.85158617715979     
 Born           1   3.0674155329328347E-002
 Born           2   4.7104531529268863E-005
 writing tmat to file          11           1           1           9           9
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12             (-0.35456946033890652,0.22285509774912021)
 Born           0   986.63594219646882     
 Born           1   3.0358735475841822E-002
 Born           2   4.6647775153341663E-005
 writing tmat to file          12           1           1           9           9
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13             (-0.32241462472306842,0.22285509774912021)
 Born           0   976.12654987486167     
 Born           1   3.0028979094251465E-002
 Born           2   4.6171593645917697E-005
 writing tmat to file          13           1           1           9           9
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14             (-0.28807977334531976,0.22285509774912021)
 Born           0   965.57542364241112     
 Born           1   2.9691221708880802E-002
 Born           2   4.5685369563795494E-005
 writing tmat to file          14           1           1           9           9
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15             (-0.25192886342550613,0.22285509774912021)
 Born           0   955.21389242212899     
 Born           1   2.9351239597136043E-002
 Born           2   4.5197509879907692E-005
 writing tmat to file          15           1           1           9           9
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16             (-0.21434510310949215,0.22285509774912021)
 Born           0   945.22667754281531     
 Born           1   2.9013583972275356E-002
 Born           2   4.4714378073023625E-005
 writing tmat to file          16           1           1           9           9
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17             (-0.17572688925754493,0.22285509774912021)
 Born           0   935.71347152016460     
 Born           1   2.8680607772726525E-002
 Born           2   4.4238750001610193E-005
 writing tmat to file          17           1           1           9           9
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18             (-0.13648358427582255,0.22285509774912021)
 Born           0   926.63270711798805     
 Born           1   2.8351066035680529E-002
 Born           2   4.3767630032541508E-005
 writing tmat to file          18           1           1           9           9
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19        (-9.70311767335203801E-002,0.22285509774912021)
 Born           0   917.72308616253713     
 Born           1   2.8018205379204575E-002
 Born           2   4.3289326340643770E-005
 writing tmat to file          19           1           1           9           9
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20        (-5.77878717517980589E-002,0.22285509774912021)
 Born           0   908.40501038876948     
 Born           1   2.7667437679628405E-002
 Born           2   4.2779943980804499E-005
 writing tmat to file          20           1           1           9           9
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21        (-1.91696578998508428E-002,0.22285509774912021)
 Born           0   897.68317809717962     
 Born           1   2.7274181701028043E-002
 Born           2   4.2200121761960008E-005
 writing tmat to file          21           1           1           9           9
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (1.84141024161631264E-002,0.22285509774912021)
 Born           0   884.11034780846023     
 Born           1   2.6803423718472490E-002
 Born           2   4.1494225735681550E-005
 writing tmat to file          22           1           1           9           9
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (5.45650123359767425E-002,0.22285509774912021)
 Born           0   865.92342740670790     
 Born           1   2.6213797884713438E-002
 Born           2   4.0596239430246790E-005
 writing tmat to file          23           1           1           9           9
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (8.88998637137253800E-002,0.22285509774912021)
 Born           0   841.47540635117127     
 Born           1   2.5469148895266497E-002
 Born           2   3.9447271010729636E-005
 writing tmat to file          24           1           1           9           9
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25              (0.12105469932956346,0.22285509774912021)
 Born           0   809.95818543210339     
 Born           1   2.4556942216930912E-002
 Born           2   3.8024393791474005E-005
 writing tmat to file          25           1           1           9           9
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26              (0.15068867113603002,0.22285509774912021)
 Born           0   772.10888478233983     
 Born           1   2.3504956252187553E-002
 Born           2   3.6367953598603354E-005
 writing tmat to file          26           1           1           9           9
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27              (0.17748765376457887,0.22285509774912021)
 Born           0   730.37080204271967     
 Born           1   2.2382609013157004E-002
 Born           2   3.4585602899323586E-005
 writing tmat to file          27           1           1           9           9
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28              (0.20116757531453991,0.22285509774912021)
 Born           0   688.24697343236585     
 Born           1   2.1281461264663487E-002
 Born           2   3.2823156655360112E-005
 writing tmat to file          28           1           1           9           9
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29              (0.22147743109547544,0.22285509774912021)
 Born           0   649.22292590012978     
 Born           1   2.0286484538303260E-002
 Born           2   3.1219251936537388E-005
 writing tmat to file          29           1           1           9           9
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30              (0.23820195184882115,0.22285509774912021)
 Born           0   615.93278780992796     
 Born           1   1.9456155088512089E-002
 Born           2   2.9872372812949919E-005
 writing tmat to file          30           1           1           9           9
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31              (0.25116391379857322,0.22285509774912021)
 Born           0   589.91204818691210     
 Born           1   1.8819091616568501E-002
 Born           2   2.8833648196672322E-005
 writing tmat to file          31           1           1           9           9
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32              (0.26022616777511248,0.22285509774912021)
 Born           0   571.81100093424413     
 Born           1   1.8382280854672195E-002
 Born           2   2.8118655341395907E-005
 writing tmat to file          32           1           1           9           9
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33              (0.26529468968992176,0.22285509774912021)
 Born           0   561.77007046291021     
 Born           1   1.8142285175384555E-002
 Born           2   2.7724828791463895E-005
 writing tmat to file          33           1           1           9           9
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34              (0.28428760554771870,0.22285509774912021)
 Born           0   525.04051805104348     
 Born           1   1.7279000917219001E-002
 Born           2   2.6302173986370531E-005
 writing tmat to file          34           1           1           9           9
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35              (0.34535050884030810,0.22285509774912021)
 Born           0   424.18308978143460     
 Born           1   1.5040290355103120E-002
 Born           2   2.2565403772821535E-005
 writing tmat to file          35           1           1           9           9
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36              (0.40508624160279594,0.22285509774912021)
 Born           0   358.99077080371706     
 Born           1   1.3709639821722359E-002
 Born           2   2.0314422806561042E-005
 writing tmat to file          36           1           1           9           9
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37              (0.41849305499065698,0.20693687648132592)
 Born           0   336.65451046395344     
 Born           1   1.3187496737505510E-002
 Born           2   1.9456578776755964E-005
 writing tmat to file          37           1           1           9           9
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38              (0.41849305499065698,0.17510043394573729)
 Born           0   308.47748357993174     
 Born           1   1.2454721182090808E-002
 Born           2   1.8265750249452406E-005
 writing tmat to file          38           1           1           9           9
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39              (0.41849305499065698,0.14326399141014870)
 Born           0   293.63155059377550     
 Born           1   1.1592773307833136E-002
 Born           2   1.6847578835692495E-005
 writing tmat to file          39           1           1           9           9
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40              (0.41849305499065698,0.11142754887456011)
 Born           0   296.38940072747806     
 Born           1   1.0618591971882588E-002
 Born           2   1.5219314399226350E-005
 writing tmat to file          40           1           1           9           9
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41         (0.41849305499065698,7.95911063389714984E-002)
 Born           0   299.49669031043527     
 Born           1   9.6013804907007887E-003
 Born           2   1.3483434422319492E-005
 writing tmat to file          41           1           1           9           9
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42         (0.41849305499065698,4.77546638033829046E-002)
 Born           0   302.98564718149890     
 Born           1   8.6953367398447008E-003
 Born           2   1.1896115783032353E-005
 writing tmat to file          42           1           1           9           9
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43         (0.41849305499065698,1.59182212677943004E-002)
 Born           0   306.89175576942131     
 Born           1   8.1377920912064812E-003
 Born           2   1.0893358985925188E-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   -0.49880945    0.22285510
TBREF: GREF for energy:    5   -0.49374093    0.22285510
TBREF: GREF for energy:    6   -0.48467867    0.22285510
TBREF: GREF for energy:    7   -0.47171671    0.22285510
TBREF: GREF for energy:    8   -0.45499219    0.22285510
TBREF: GREF for energy:    9   -0.43468234    0.22285510
TBREF: GREF for energy:   10   -0.41100241    0.22285510
TBREF: GREF for energy:   11   -0.38420343    0.22285510
TBREF: GREF for energy:   12   -0.35456946    0.22285510
TBREF: GREF for energy:   13   -0.32241462    0.22285510
TBREF: GREF for energy:   14   -0.28807977    0.22285510
TBREF: GREF for energy:   15   -0.25192886    0.22285510
TBREF: GREF for energy:   16   -0.21434510    0.22285510
TBREF: GREF for energy:   17   -0.17572689    0.22285510
TBREF: GREF for energy:   18   -0.13648358    0.22285510
TBREF: GREF for energy:   19   -0.09703118    0.22285510
TBREF: GREF for energy:   20   -0.05778787    0.22285510
TBREF: GREF for energy:   21   -0.01916966    0.22285510
TBREF: GREF for energy:   22    0.01841410    0.22285510
TBREF: GREF for energy:   23    0.05456501    0.22285510
TBREF: GREF for energy:   24    0.08889986    0.22285510
TBREF: GREF for energy:   25    0.12105470    0.22285510
TBREF: GREF for energy:   26    0.15068867    0.22285510
TBREF: GREF for energy:   27    0.17748765    0.22285510
TBREF: GREF for energy:   28    0.20116758    0.22285510
TBREF: GREF for energy:   29    0.22147743    0.22285510
TBREF: GREF for energy:   30    0.23820195    0.22285510
TBREF: GREF for energy:   31    0.25116391    0.22285510
TBREF: GREF for energy:   32    0.26022617    0.22285510
TBREF: GREF for energy:   33    0.26529469    0.22285510
TBREF: GREF for energy:   34    0.28428761    0.22285510
TBREF: GREF for energy:   35    0.34535051    0.22285510
TBREF: GREF for energy:   36    0.40508624    0.22285510
TBREF: GREF for energy:   37    0.41849305    0.20693688
TBREF: GREF for energy:   38    0.41849305    0.17510043
TBREF: GREF for energy:   39    0.41849305    0.14326399
TBREF: GREF for energy:   40    0.41849305    0.11142755
TBREF: GREF for energy:   41    0.41849305    0.07959111
TBREF: GREF for energy:   42    0.41849305    0.04775466
TBREF: GREF for energy:   43    0.41849305    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 =  -0.498809   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.493741   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.484679   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.471717   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.454992   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.434682   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =  -0.411002   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =  -0.384203   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =  -0.354569   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =  -0.322415   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =  -0.288080   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =  -0.251929   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =  -0.214345   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =  -0.175727   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =  -0.136484   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =  -0.097031   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =  -0.057788   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =  -0.019170   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  22 ENERGY =   0.018414   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  23 ENERGY =   0.054565   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  24 ENERGY =   0.088900   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  25 ENERGY =   0.121055   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  26 ENERGY =   0.150689   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  27 ENERGY =   0.177488   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  28 ENERGY =   0.201168   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  29 ENERGY =   0.221477   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  30 ENERGY =   0.238202   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  31 ENERGY =   0.251164   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  32 ENERGY =   0.260226   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  33 ENERGY =   0.265295   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  34 ENERGY =   0.284288   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  35 ENERGY =   0.345351   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  36 ENERGY =   0.405086   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  37 ENERGY =   0.418493   0.206937 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  38 ENERGY =   0.418493   0.175100 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  39 ENERGY =   0.418493   0.143264 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  40 ENERGY =   0.418493   0.111428 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  41 ENERGY =   0.418493   0.079591 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  42 ENERGY =   0.418493   0.047755 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  43 ENERGY =   0.418493   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   1055.5698202022402     
 Born           1   3.2433434499958412E-002
 Born           2   5.0273020822995866E-005
 energy           2            (-0.50000000000000000,0.11142754887456011)
 Born           0   1051.9161233534367     
 Born           1   3.2300751912821925E-002
 Born           2   4.9825539139602569E-005
 energy           3            (-0.50000000000000000,0.19773895709453695)
 Born           0   1044.2434313678689     
 Born           1   3.2084350389355941E-002
 Born           2   4.9239446718001932E-005
 energy           4            (-0.49880945069926474,0.22285509774912021)
 Born           0   1040.9226833550435     
 Born           1   3.1994819182452325E-002
 Born           2   4.9028260138095912E-005
 energy           5            (-0.49374092878445552,0.22285509774912021)
 Born           0   1038.8269265055137     
 Born           1   3.1933140300170429E-002
 Born           2   4.8938071645433894E-005
 energy           6            (-0.48467867480791621,0.22285509774912021)
 Born           0   1035.1125582119073     
 Born           1   3.1823595754277824E-002
 Born           2   4.8777966401029280E-005
 energy           7            (-0.47171671285816408,0.22285509774912021)
 Born           0   1029.8734307563054     
 Born           1   3.1668560535422614E-002
 Born           2   4.8551540650789529E-005
 energy           8            (-0.45499219210481839,0.22285509774912021)
 Born           0   1023.2431804488897     
 Born           1   3.1471421217665711E-002
 Born           2   4.8263918227650987E-005
 energy           9            (-0.43468233632388287,0.22285509774912021)
 Born           0   1015.3912572000377     
 Born           1   3.1236472472780358E-002
 Born           2   4.7921591779093655E-005
 energy          10            (-0.41100241477392180,0.22285509774912021)
 Born           0   1006.5185022429882     
 Born           1   3.0968803668907981E-002
 Born           2   4.7532245856552082E-005
 energy          11            (-0.38420343214537295,0.22285509774912021)
 Born           0   996.85158617715979     
 Born           1   3.0674155329328347E-002
 Born           2   4.7104531529268863E-005
 energy          12            (-0.35456946033890652,0.22285509774912021)
 Born           0   986.63594219646882     
 Born           1   3.0358735475841822E-002
 Born           2   4.6647775153341663E-005
 energy          13            (-0.32241462472306842,0.22285509774912021)
 Born           0   976.12654987486167     
 Born           1   3.0028979094251465E-002
 Born           2   4.6171593645917697E-005
 energy          14            (-0.28807977334531976,0.22285509774912021)
 Born           0   965.57542364241112     
 Born           1   2.9691221708880802E-002
 Born           2   4.5685369563795494E-005
 energy          15            (-0.25192886342550613,0.22285509774912021)
 Born           0   955.21389242212899     
 Born           1   2.9351239597136043E-002
 Born           2   4.5197509879907692E-005
 energy          16            (-0.21434510310949215,0.22285509774912021)
 Born           0   945.22667754281531     
 Born           1   2.9013583972275356E-002
 Born           2   4.4714378073023625E-005
 energy          17            (-0.17572688925754493,0.22285509774912021)
 Born           0   935.71347152016460     
 Born           1   2.8680607772726525E-002
 Born           2   4.4238750001610193E-005
 energy          18            (-0.13648358427582255,0.22285509774912021)
 Born           0   926.63270711798805     
 Born           1   2.8351066035680529E-002
 Born           2   4.3767630032541508E-005
 energy          19       (-9.70311767335203801E-002,0.22285509774912021)
 Born           0   917.72308616253713     
 Born           1   2.8018205379204575E-002
 Born           2   4.3289326340643770E-005
 energy          20       (-5.77878717517980589E-002,0.22285509774912021)
 Born           0   908.40501038876948     
 Born           1   2.7667437679628405E-002
 Born           2   4.2779943980804499E-005
 energy          21       (-1.91696578998508428E-002,0.22285509774912021)
 Born           0   897.68317809717962     
 Born           1   2.7274181701028043E-002
 Born           2   4.2200121761960008E-005
 energy          22        (1.84141024161631264E-002,0.22285509774912021)
 Born           0   884.11034780846023     
 Born           1   2.6803423718472490E-002
 Born           2   4.1494225735681550E-005
 energy          23        (5.45650123359767425E-002,0.22285509774912021)
 Born           0   865.92342740670790     
 Born           1   2.6213797884713438E-002
 Born           2   4.0596239430246790E-005
 energy          24        (8.88998637137253800E-002,0.22285509774912021)
 Born           0   841.47540635117127     
 Born           1   2.5469148895266497E-002
 Born           2   3.9447271010729636E-005
 energy          25             (0.12105469932956346,0.22285509774912021)
 Born           0   809.95818543210339     
 Born           1   2.4556942216930912E-002
 Born           2   3.8024393791474005E-005
 energy          26             (0.15068867113603002,0.22285509774912021)
 Born           0   772.10888478233983     
 Born           1   2.3504956252187553E-002
 Born           2   3.6367953598603354E-005
 energy          27             (0.17748765376457887,0.22285509774912021)
 Born           0   730.37080204271967     
 Born           1   2.2382609013157004E-002
 Born           2   3.4585602899323586E-005
 energy          28             (0.20116757531453991,0.22285509774912021)
 Born           0   688.24697343236585     
 Born           1   2.1281461264663487E-002
 Born           2   3.2823156655360112E-005
 energy          29             (0.22147743109547544,0.22285509774912021)
 Born           0   649.22292590012978     
 Born           1   2.0286484538303260E-002
 Born           2   3.1219251936537388E-005
 energy          30             (0.23820195184882115,0.22285509774912021)
 Born           0   615.93278780992796     
 Born           1   1.9456155088512089E-002
 Born           2   2.9872372812949919E-005
 energy          31             (0.25116391379857322,0.22285509774912021)
 Born           0   589.91204818691210     
 Born           1   1.8819091616568501E-002
 Born           2   2.8833648196672322E-005
 energy          32             (0.26022616777511248,0.22285509774912021)
 Born           0   571.81100093424413     
 Born           1   1.8382280854672195E-002
 Born           2   2.8118655341395907E-005
 energy          33             (0.26529468968992176,0.22285509774912021)
 Born           0   561.77007046291021     
 Born           1   1.8142285175384555E-002
 Born           2   2.7724828791463895E-005
 energy          34             (0.28428760554771870,0.22285509774912021)
 Born           0   525.04051805104348     
 Born           1   1.7279000917219001E-002
 Born           2   2.6302173986370531E-005
 energy          35             (0.34535050884030810,0.22285509774912021)
 Born           0   424.18308978143460     
 Born           1   1.5040290355103120E-002
 Born           2   2.2565403772821535E-005
 energy          36             (0.40508624160279594,0.22285509774912021)
 Born           0   358.99077080371706     
 Born           1   1.3709639821722359E-002
 Born           2   2.0314422806561042E-005
 energy          37             (0.41849305499065698,0.20693687648132592)
 Born           0   336.65451046395344     
 Born           1   1.3187496737505510E-002
 Born           2   1.9456578776755964E-005
 energy          38             (0.41849305499065698,0.17510043394573729)
 Born           0   308.47748357993174     
 Born           1   1.2454721182090808E-002
 Born           2   1.8265750249452406E-005
 energy          39             (0.41849305499065698,0.14326399141014870)
 Born           0   293.63155059377550     
 Born           1   1.1592773307833136E-002
 Born           2   1.6847578835692495E-005
 energy          40             (0.41849305499065698,0.11142754887456011)
 Born           0   296.38940072747806     
 Born           1   1.0618591971882588E-002
 Born           2   1.5219314399226350E-005
 energy          41        (0.41849305499065698,7.95911063389714984E-002)
 Born           0   299.49669031043527     
 Born           1   9.6013804907007887E-003
 Born           2   1.3483434422319492E-005
 energy          42        (0.41849305499065698,4.77546638033829046E-002)
 Born           0   302.98564718149890     
 Born           1   8.6953367398447008E-003
 Born           2   1.1896115783032353E-005
 energy          43        (0.41849305499065698,1.59182212677943004E-002)
 Born           0   306.89175576942131     
 Born           1   8.1377920912064812E-003
 Born           2   1.0893358985925188E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.69890832
          p =  0.65695437
          d =  9.62337482
          ns  -0.00519134
          -------------------
          TOT 10.97404617

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

 Sum of valence charges of atoms (local summation)   10.974046167876368     

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

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

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


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

  Atom    1 charge in wigner seitz cell = 28.974046

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.025954

                old E Fermi   0.4184930550 Delta E_F =  -0.38447418E-02
                new E FERMI   0.4223377967  DOS(E_F) =     6.750475
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.025954    -0.006845
 ac           1           1  -2.4263162441382422E-002
 ac           1           2   2.0176647167466727E-019
 ac           1           3   1.2748035418380787E-019
 ac           1           4   3.6835005228018463E-020
 ac           1           5  -3.4807199238436599E-019
 ac           1           6  -5.7416281316544828E-020
 ac           1           7  -4.3989067442259219E-016
 ac           1           8  -1.1980164552631625E-020
 ac           1           9   3.0909643514221904E-018
 ac           1          10  -3.1605927567329225E-020
 ac           1          11   1.7597869263604821E-021
 ac           1          12   1.6212585962661856E-020
 ac           1          13   1.7731405654696205E-020
 ac           1          14  -4.6180892561537672E-022
 ac           1          15   4.5677763020163647E-021
 ac           1          16   9.3505027366887550E-020
 ac           1          17  -9.3773571333380708E-021
 ac           1          18   5.0923455429665045E-021
 ac           1          19  -1.6336190329304490E-020
 ac           1          20  -8.2306985973818329E-021
 ac           1          21   1.8799478777671752E-003
 ac           1          22  -5.9230174804182269E-021
 ac           1          23  -4.3629043675348513E-020
 ac           1          24   7.2839872756931649E-022
 ac           1          25   1.5888459475626982E-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  -0.024263
                                             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  -2.4263162441382422E-002   2.0176647167466727E-019   1.2748035418380787E-019   3.6835005228018463E-020  -3.4807199238436599E-019  -5.7416281316544828E-020  -4.3989067442259219E-016  -1.1980164552631625E-020   3.0909643514221904E-018  -3.1605927567329225E-020   1.7597869263604821E-021   1.6212585962661856E-020   1.7731405654696205E-020  -4.6180892561537672E-022   4.5677763020163647E-021   9.3505027366887550E-020  -9.3773571333380708E-021   5.0923455429665045E-021  -1.6336190329304490E-020  -8.2306985973818329E-021   1.8799478777671752E-003  -5.9230174804182269E-021  -4.3629043675348513E-020   7.2839872756931649E-022   1.5888459475626982E-003
 ac2           1           1          25  -2.4263162441382422E-002   2.0176647167466727E-019   1.2748035418380787E-019   3.6835005228018463E-020  -3.4807199238436599E-019  -5.7416281316544828E-020  -4.3989067442259219E-016  -1.1980164552631625E-020   3.0909643514221904E-018  -3.1605927567329225E-020   1.7597869263604821E-021   1.6212585962661856E-020   1.7731405654696205E-020  -4.6180892561537672E-022   4.5677763020163647E-021   9.3505027366887550E-020  -9.3773571333380708E-021   5.0923455429665045E-021  -1.6336190329304490E-020  -8.2306985973818329E-021   1.8799478777671752E-003  -5.9230174804182269E-021  -4.3629043675348513E-020   7.2839872756931649E-022   1.5888459475626982E-003
 ac2           1           1          25  -2.4263162441382422E-002   2.0176647167466727E-019   1.2748035418380787E-019   3.6835005228018463E-020  -3.4807199238436599E-019  -5.7416281316544828E-020  -4.3989067442259219E-016  -1.1980164552631625E-020   3.0909643514221904E-018  -3.1605927567329225E-020   1.7597869263604821E-021   1.6212585962661856E-020   1.7731405654696205E-020  -4.6180892561537672E-022   4.5677763020163647E-021   9.3505027366887550E-020  -9.3773571333380708E-021   5.0923455429665045E-021  -1.6336190329304490E-020  -8.2306985973818329E-021   1.8799478777671752E-003  -5.9230174804182269E-021  -4.3629043675348513E-020   7.2839872756931649E-022   1.5888459475626982E-003
 ac2           1           1          25  -2.4263162441382422E-002   2.0176647167466727E-019   1.2748035418380787E-019   3.6835005228018463E-020  -3.4807199238436599E-019  -5.7416281316544828E-020  -4.3989067442259219E-016  -1.1980164552631625E-020   3.0909643514221904E-018  -3.1605927567329225E-020   1.7597869263604821E-021   1.6212585962661856E-020   1.7731405654696205E-020  -4.6180892561537672E-022   4.5677763020163647E-021   9.3505027366887550E-020  -9.3773571333380708E-021   5.0923455429665045E-021  -1.6336190329304490E-020  -8.2306985973818329E-021   1.8799478777671752E-003  -5.9230174804182269E-021  -4.3629043675348513E-020   7.2839872756931649E-022   1.5888459475626982E-003
 ac2           1           1          25  -2.4263162441382422E-002   2.0176647167466727E-019   1.2748035418380787E-019   3.6835005228018463E-020  -3.4807199238436599E-019  -5.7416281316544828E-020  -4.3989067442259219E-016  -1.1980164552631625E-020   3.0909643514221904E-018  -3.1605927567329225E-020   1.7597869263604821E-021   1.6212585962661856E-020   1.7731405654696205E-020  -4.6180892561537672E-022   4.5677763020163647E-021   9.3505027366887550E-020  -9.3773571333380708E-021   5.0923455429665045E-021  -1.6336190329304490E-020  -8.2306985973818329E-021   1.8799478777671752E-003  -5.9230174804182269E-021  -4.3629043675348513E-020   7.2839872756931649E-022   1.5888459475626982E-003
 ac2           1           1          25  -2.4263162441382422E-002   2.0176647167466727E-019   1.2748035418380787E-019   3.6835005228018463E-020  -3.4807199238436599E-019  -5.7416281316544828E-020  -4.3989067442259219E-016  -1.1980164552631625E-020   3.0909643514221904E-018  -3.1605927567329225E-020   1.7597869263604821E-021   1.6212585962661856E-020   1.7731405654696205E-020  -4.6180892561537672E-022   4.5677763020163647E-021   9.3505027366887550E-020  -9.3773571333380708E-021   5.0923455429665045E-021  -1.6336190329304490E-020  -8.2306985973818329E-021   1.8799478777671752E-003  -5.9230174804182269E-021  -4.3629043675348513E-020   7.2839872756931649E-022   1.5888459475626982E-003
 ac2           1           1          25  -2.4263162441382422E-002   2.0176647167466727E-019   1.2748035418380787E-019   3.6835005228018463E-020  -3.4807199238436599E-019  -5.7416281316544828E-020  -4.3989067442259219E-016  -1.1980164552631625E-020   3.0909643514221904E-018  -3.1605927567329225E-020   1.7597869263604821E-021   1.6212585962661856E-020   1.7731405654696205E-020  -4.6180892561537672E-022   4.5677763020163647E-021   9.3505027366887550E-020  -9.3773571333380708E-021   5.0923455429665045E-021  -1.6336190329304490E-020  -8.2306985973818329E-021   1.8799478777671752E-003  -5.9230174804182269E-021  -4.3629043675348513E-020   7.2839872756931649E-022   1.5888459475626982E-003
 ac2           1           1          25  -2.4263162441382422E-002   2.0176647167466727E-019   1.2748035418380787E-019   3.6835005228018463E-020  -3.4807199238436599E-019  -5.7416281316544828E-020  -4.3989067442259219E-016  -1.1980164552631625E-020   3.0909643514221904E-018  -3.1605927567329225E-020   1.7597869263604821E-021   1.6212585962661856E-020   1.7731405654696205E-020  -4.6180892561537672E-022   4.5677763020163647E-021   9.3505027366887550E-020  -9.3773571333380708E-021   5.0923455429665045E-021  -1.6336190329304490E-020  -8.2306985973818329E-021   1.8799478777671752E-003  -5.9230174804182269E-021  -4.3629043675348513E-020   7.2839872756931649E-022   1.5888459475626982E-003
 ac2           1           1          25  -2.4263162441382422E-002   2.0176647167466727E-019   1.2748035418380787E-019   3.6835005228018463E-020  -3.4807199238436599E-019  -5.7416281316544828E-020  -4.3989067442259219E-016  -1.1980164552631625E-020   3.0909643514221904E-018  -3.1605927567329225E-020   1.7597869263604821E-021   1.6212585962661856E-020   1.7731405654696205E-020  -4.6180892561537672E-022   4.5677763020163647E-021   9.3505027366887550E-020  -9.3773571333380708E-021   5.0923455429665045E-021  -1.6336190329304490E-020  -8.2306985973818329E-021   1.8799478777671752E-003  -5.9230174804182269E-021  -4.3629043675348513E-020   7.2839872756931649E-022   1.5888459475626982E-003
 ac2           1           1          25  -2.4263162441382422E-002   2.0176647167466727E-019   1.2748035418380787E-019   3.6835005228018463E-020  -3.4807199238436599E-019  -5.7416281316544828E-020  -4.3989067442259219E-016  -1.1980164552631625E-020   3.0909643514221904E-018  -3.1605927567329225E-020   1.7597869263604821E-021   1.6212585962661856E-020   1.7731405654696205E-020  -4.6180892561537672E-022   4.5677763020163647E-021   9.3505027366887550E-020  -9.3773571333380708E-021   5.0923455429665045E-021  -1.6336190329304490E-020  -8.2306985973818329E-021   1.8799478777671752E-003  -5.9230174804182269E-021  -4.3629043675348513E-020   7.2839872756931649E-022   1.5888459475626982E-003
 ac2           1           1          25  -2.4263162441382422E-002   2.0176647167466727E-019   1.2748035418380787E-019   3.6835005228018463E-020  -3.4807199238436599E-019  -5.7416281316544828E-020  -4.3989067442259219E-016  -1.1980164552631625E-020   3.0909643514221904E-018  -3.1605927567329225E-020   1.7597869263604821E-021   1.6212585962661856E-020   1.7731405654696205E-020  -4.6180892561537672E-022   4.5677763020163647E-021   9.3505027366887550E-020  -9.3773571333380708E-021   5.0923455429665045E-021  -1.6336190329304490E-020  -8.2306985973818329E-021   1.8799478777671752E-003  -5.9230174804182269E-021  -4.3629043675348513E-020   7.2839872756931649E-022   1.5888459475626982E-003
 ac2           1           1          25  -2.4263162441382422E-002   2.0176647167466727E-019   1.2748035418380787E-019   3.6835005228018463E-020  -3.4807199238436599E-019  -5.7416281316544828E-020  -4.3989067442259219E-016  -1.1980164552631625E-020   3.0909643514221904E-018  -3.1605927567329225E-020   1.7597869263604821E-021   1.6212585962661856E-020   1.7731405654696205E-020  -4.6180892561537672E-022   4.5677763020163647E-021   9.3505027366887550E-020  -9.3773571333380708E-021   5.0923455429665045E-021  -1.6336190329304490E-020  -8.2306985973818329E-021   1.8799478777671752E-003  -5.9230174804182269E-021  -4.3629043675348513E-020   7.2839872756931649E-022   1.5888459475626982E-003
 ac2           1           1          25  -2.4263162441382422E-002   2.0176647167466727E-019   1.2748035418380787E-019   3.6835005228018463E-020  -3.4807199238436599E-019  -5.7416281316544828E-020  -4.3989067442259219E-016  -1.1980164552631625E-020   3.0909643514221904E-018  -3.1605927567329225E-020   1.7597869263604821E-021   1.6212585962661856E-020   1.7731405654696205E-020  -4.6180892561537672E-022   4.5677763020163647E-021   9.3505027366887550E-020  -9.3773571333380708E-021   5.0923455429665045E-021  -1.6336190329304490E-020  -8.2306985973818329E-021   1.8799478777671752E-003  -5.9230174804182269E-021  -4.3629043675348513E-020   7.2839872756931649E-022   1.5888459475626982E-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.   -15.600409876  VMT ZERO     0.698199594
===============================================================================

 MIXSTR   1.0000000000000000E-002
      rms-error for atom  1 :v+ + v- =  1.5164D-01
      rms-error non spherical contribution for atom   1 :v+ + v- =  7.8388D-02
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  1.7071D-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 = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =     0.04460283 p =     0.10222769
                                d =     2.02402543
                                ns     -0.00028522
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.30981606
                                   band energy per atom :    2.1705707304

     coulomb  contribution :   0   1436.40540738  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00044072
     --------------------------------------------------------------------
     tot. coulomb contribution :   1436.40496665

     ex.-cor. contribution :   0   -130.76785974  1     -0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00253814
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.76532160

     eff. pot. contribution     :  -2710.18758872
     total double counting contribution                 :  -1404.54794366
                                   sum of band energies :    2.1705707304
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.85775972
                                eV  :           -44965.23370726
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
