# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120351
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,1.34550753506695944E-002)
 Born           0   767.59224518258600     
 Born           1   1.2600125120957305E-002
 Born           2   1.2685578972680657E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   767.20829627776322     
 Born           1   1.2589383602130459E-002
 Born           2   1.2684420113073138E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.10593158415778765)
 Born           0   766.34861065592884     
 Born           1   1.2556738357169927E-002
 Born           2   1.2660952150683836E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48571333053649218,0.11938665950845724)
 Born           0   762.59117449760095     
 Born           1   1.2658178787247298E-002
 Born           2   1.2756017359318369E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.42611963954655518,0.11938665950845724)
 Born           0   748.97935237504828     
 Born           1   1.3173557138764402E-002
 Born           2   1.3232589025582258E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.32447067137505037,0.11938665950845724)
 Born           0   728.46358386867303     
 Born           1   1.4211693165935005E-002
 Born           2   1.4198127267394438E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.18977325512614548,0.11938665950845724)
 Born           0   707.72372396826847     
 Born           1   1.6014562370929811E-002
 Born           2   1.5887872274929996E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8        (-3.39925927877712183E-002,0.11938665950845724)
 Born           0   696.82814499909080     
 Born           1   1.9091636983748026E-002
 Born           2   1.8799589805113953E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9              (0.12903044337884040,0.11938665950845724)
 Born           0   710.79306399664506     
 Born           1   2.4526724302050495E-002
 Born           2   2.3989460603174583E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10              (0.28481110571721469,0.11938665950845724)
 Born           0   767.51990248847642     
 Born           1   3.4396675335758665E-002
 Born           2   3.3428329375109516E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.41950852196611954,0.11938665950845724)
 Born           0   854.47848912830671     
 Born           1   5.0373293956753537E-002
 Born           2   4.8658594663484152E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.52115749013762447,0.11938665950845724)
 Born           0   821.08597114057318     
 Born           1   6.2183574575968188E-002
 Born           2   5.9631572999151096E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.58075118112756141,0.11938665950845724)
 Born           0   669.28872248038681     
 Born           1   6.0173037283269622E-002
 Born           2   5.7381209950557954E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.60838962550886533,0.11938665950845724)
 Born           0   577.67936433742034     
 Born           1   5.6692132832285545E-002
 Born           2   5.3934091712562243E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.65418680297830734,0.11938665950845724)
 Born           0   430.09598889931885     
 Born           1   4.9450439804547427E-002
 Born           2   4.6891188621261096E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.69898860255017325,0.11938665950845724)
 Born           0   310.61082648158595     
 Born           1   4.2429932307911956E-002
 Born           2   4.0130250241592276E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.70904371259106902,0.10744799355761152)
 Born           0   289.08785317710425     
 Born           1   4.2416695764802240E-002
 Born           2   4.0085844844405019E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18         (0.70904371259106902,8.35706616559200727E-002)
 Born           0   292.49479632461185     
 Born           1   4.5377406953077536E-002
 Born           2   4.2858742429031368E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19         (0.70904371259106902,5.96933297542286204E-002)
 Born           0   297.43366538322954     
 Born           1   4.8328889439279960E-002
 Born           2   4.5617374529377876E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20         (0.70904371259106902,3.58159978525371750E-002)
 Born           0   303.96481602239601     
 Born           1   5.1065064965421854E-002
 Born           2   4.8168982800579827E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21         (0.70904371259106902,1.19386659508457244E-002)
 Born           0   311.82384127080883     
 Born           1   5.3308115599718840E-002
 Born           2   5.0255560837326232E-005
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,1.34550753506695944E-002)
 Born           0   763.92555806820371     
 Born           1   4.4178959779217937E-002
 Born           2   9.5619396119651356E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   763.65252032541400     
 Born           1   4.4128792782281066E-002
 Born           2   9.5498010774300749E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.10593158415778765)
 Born           0   763.04021125968063     
 Born           1   4.4024066441038304E-002
 Born           2   9.5250749217611790E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48571333053649218,0.11938665950845724)
 Born           0   759.08069777403682     
 Born           1   4.4111783862967713E-002
 Born           2   9.5593294873715185E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.42611963954655518,0.11938665950845724)
 Born           0   744.11303809430262     
 Born           1   4.4709444660985607E-002
 Born           2   9.7577240709436681E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.32447067137505037,0.11938665950845724)
 Born           0   720.77113870942674     
 Born           1   4.5999182886498326E-002
 Born           2   1.0164581039708203E-004
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.18977325512614548,0.11938665950845724)
 Born           0   694.79316009377294     
 Born           1   4.8395775027195505E-002
 Born           2   1.0878753817582254E-004
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8        (-3.39925927877712183E-002,0.11938665950845724)
 Born           0   673.99325405990623     
 Born           1   5.2634237929703030E-002
 Born           2   1.2079694823275519E-004
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9              (0.12903044337884040,0.11938665950845724)
 Born           0   668.10830163192338     
 Born           1   5.9971288978946817E-002
 Born           2   1.4081919821394716E-004
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10              (0.28481110571721469,0.11938665950845724)
 Born           0   686.16202005119339     
 Born           1   7.2202285097642580E-002
 Born           2   1.7352332431391619E-004
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.41950852196611954,0.11938665950845724)
 Born           0   729.45086094301712     
 Born           1   9.0625972985820910E-002
 Born           2   2.2248853927679199E-004
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.52115749013762447,0.11938665950845724)
 Born           0   775.93498750924641     
 Born           1  0.11200955571476749     
 Born           2   2.7969416266658494E-004
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.58075118112756141,0.11938665950845724)
 Born           0   790.79443083714818     
 Born           1  0.12631902431057682     
 Born           2   3.1876348673858602E-004
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.60838962550886533,0.11938665950845724)
 Born           0   785.63678841237436     
 Born           1  0.13206971337135132     
 Born           2   3.3497895821459203E-004
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.65418680297830734,0.11938665950845724)
 Born           0   747.20086609131522     
 Born           1  0.13761488598087412     
 Born           2   3.5213250607078072E-004
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.69898860255017325,0.11938665950845724)
 Born           0   666.52812720228746     
 Born           1  0.13547045210491868     
 Born           2   3.4977691064633812E-004
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.70904371259106902,0.10744799355761152)
 Born           0   680.79562563959030     
 Born           1  0.14301619229777596     
 Born           2   3.7007062035605365E-004
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18         (0.70904371259106902,8.35706616559200727E-002)
 Born           0   776.17597193895563     
 Born           1  0.16575796348297783     
 Born           2   4.2903629252855573E-004
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19         (0.70904371259106902,5.96933297542286204E-002)
 Born           0   911.51670689431546     
 Born           1  0.19716312448932752     
 Born           2   5.1047022792906566E-004
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20         (0.70904371259106902,3.58159978525371750E-002)
 Born           0   1114.3003410562401     
 Born           1  0.24316352611270922     
 Born           2   6.2980504780122835E-004
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21         (0.70904371259106902,1.19386659508457244E-002)
 Born           0   1442.6487568281580     
 Born           1  0.31633048166049510     
 Born           2   8.1986485430910730E-004
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.50000000    0.01345508
TBREF: GREF for energy:    2   -0.50000000    0.05969333
TBREF: GREF for energy:    3   -0.50000000    0.10593158
TBREF: GREF for energy:    4   -0.48571333    0.11938666
TBREF: GREF for energy:    5   -0.42611964    0.11938666
TBREF: GREF for energy:    6   -0.32447067    0.11938666
TBREF: GREF for energy:    7   -0.18977326    0.11938666
TBREF: GREF for energy:    8   -0.03399259    0.11938666
TBREF: GREF for energy:    9    0.12903044    0.11938666
TBREF: GREF for energy:   10    0.28481111    0.11938666
TBREF: GREF for energy:   11    0.41950852    0.11938666
TBREF: GREF for energy:   12    0.52115749    0.11938666
TBREF: GREF for energy:   13    0.58075118    0.11938666
TBREF: GREF for energy:   14    0.60838963    0.11938666
TBREF: GREF for energy:   15    0.65418680    0.11938666
TBREF: GREF for energy:   16    0.69898860    0.11938666
TBREF: GREF for energy:   17    0.70904371    0.10744799
TBREF: GREF for energy:   18    0.70904371    0.08357066
TBREF: GREF for energy:   19    0.70904371    0.05969333
TBREF: GREF for energy:   20    0.70904371    0.03581600
TBREF: GREF for energy:   21    0.70904371    0.01193867
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =  -0.500000   0.013455 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   2 ENERGY =  -0.500000   0.059693 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.500000   0.105932 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   4 ENERGY =  -0.485713   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   5 ENERGY =  -0.426120   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   6 ENERGY =  -0.324471   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   7 ENERGY =  -0.189773   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   8 ENERGY =  -0.033993   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   9 ENERGY =   0.129030   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  10 ENERGY =   0.284811   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  11 ENERGY =   0.419509   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  12 ENERGY =   0.521157   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  13 ENERGY =   0.580751   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  14 ENERGY =   0.608390   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  15 ENERGY =   0.654187   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  16 ENERGY =   0.698989   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  17 ENERGY =   0.709044   0.107448 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  18 ENERGY =   0.709044   0.083571 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  19 ENERGY =   0.709044   0.059693 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  20 ENERGY =   0.709044   0.035816 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  21 ENERGY =   0.709044   0.011939 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   1 ENERGY =  -0.500000   0.013455 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   2 ENERGY =  -0.500000   0.059693 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.500000   0.105932 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   4 ENERGY =  -0.485713   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   5 ENERGY =  -0.426120   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   6 ENERGY =  -0.324471   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   7 ENERGY =  -0.189773   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   8 ENERGY =  -0.033993   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   9 ENERGY =   0.129030   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  10 ENERGY =   0.284811   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  11 ENERGY =   0.419509   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  12 ENERGY =   0.521157   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  13 ENERGY =   0.580751   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  14 ENERGY =   0.608390   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  15 ENERGY =   0.654187   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  16 ENERGY =   0.698989   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  17 ENERGY =   0.709044   0.107448 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  18 ENERGY =   0.709044   0.083571 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  19 ENERGY =   0.709044   0.059693 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  20 ENERGY =   0.709044   0.035816 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  21 ENERGY =   0.709044   0.011939 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
          TBXCCPLJIJ : Off-diagonal exchange coupling constants J_ij
===============================================================================

        ------------------------------------------------------------
        Data used for J_ij calculation:

          Number of sites/types i        (NAEZ/NATYP) :   1   1
          Number of atoms in the cluster   (NATOMIMP) :  59
          Number of ij pairs                 (NOFGIJ) : ***
          Number of representative pairs     (NSHELL) :   6

          ij-pairs calculation table ( 1 = calculated )
          IA   JA = 1 .. 25
            1     0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1

          ij-shells table 
          IA   JA = 1 .. 25
            1     1  2  3  3  4  3  3  2  3  4  3  4  5  6  3  3  6  5  4  3  4  3  3  2  3

          ij-symmetries table 
          IA   JA = 1 .. 25
            1     1  1  1  6  1 16 19 14  2  2 13  6  1  1 10 18  6 14  5  9  9 14 22 13 17

          effectively calculated pairs/shells
          SHELL   (IAT,JAT) 
          SHELL   (IQ,JQ - ISYM) 
             2     1,  2
                   1,  1 -  1
             3     1,  3
                   1,  1 -  1
             4     1,  5
                   1,  1 -  1
             5     1, 13
                   1,  1 -  1
             6     1, 14
                   1,  1 -  1

        ------------------------------------------------------------

    --------------------------------------
      IT/IQ    R_IQ,JQ  JQ  (J_IT,JT  JT)
                [ ALAT ]     [ mRy ]
    --------------------------------------
       1   1  2.000000   1  0.06829787  1           2  shell

              1.914854   1 -0.08242322  1           3  shell

              1.632993   1  0.00819339  1           4  shell

              1.000000   1  0.87982878  1           5  shell

              1.154701   1  0.44257675  1           6  shell

    --------------------------------------

      Output written into the files Jij.atomX
        X = atom index in the input file
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1       (-0.50000000000000000,1.34550753506695944E-002)
 Born           0   767.59224518258600     
 Born           1   1.2600125120957305E-002
 Born           2   1.2685578972680657E-005
 energy           2       (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   767.20829627776322     
 Born           1   1.2589383602130459E-002
 Born           2   1.2684420113073138E-005
 energy           3            (-0.50000000000000000,0.10593158415778765)
 Born           0   766.34861065592884     
 Born           1   1.2556738357169927E-002
 Born           2   1.2660952150683836E-005
 energy           4            (-0.48571333053649218,0.11938665950845724)
 Born           0   762.59117449760095     
 Born           1   1.2658178787247298E-002
 Born           2   1.2756017359318369E-005
 energy           5            (-0.42611963954655518,0.11938665950845724)
 Born           0   748.97935237504828     
 Born           1   1.3173557138764402E-002
 Born           2   1.3232589025582258E-005
 energy           6            (-0.32447067137505037,0.11938665950845724)
 Born           0   728.46358386867303     
 Born           1   1.4211693165935005E-002
 Born           2   1.4198127267394438E-005
 energy           7            (-0.18977325512614548,0.11938665950845724)
 Born           0   707.72372396826847     
 Born           1   1.6014562370929811E-002
 Born           2   1.5887872274929996E-005
 energy           8       (-3.39925927877712183E-002,0.11938665950845724)
 Born           0   696.82814499909080     
 Born           1   1.9091636983748026E-002
 Born           2   1.8799589805113953E-005
 energy           9             (0.12903044337884040,0.11938665950845724)
 Born           0   710.79306399664506     
 Born           1   2.4526724302050495E-002
 Born           2   2.3989460603174583E-005
 energy          10             (0.28481110571721469,0.11938665950845724)
 Born           0   767.51990248847642     
 Born           1   3.4396675335758665E-002
 Born           2   3.3428329375109516E-005
 energy          11             (0.41950852196611954,0.11938665950845724)
 Born           0   854.47848912830671     
 Born           1   5.0373293956753537E-002
 Born           2   4.8658594663484152E-005
 energy          12             (0.52115749013762447,0.11938665950845724)
 Born           0   821.08597114057318     
 Born           1   6.2183574575968188E-002
 Born           2   5.9631572999151096E-005
 energy          13             (0.58075118112756141,0.11938665950845724)
 Born           0   669.28872248038681     
 Born           1   6.0173037283269622E-002
 Born           2   5.7381209950557954E-005
 energy          14             (0.60838962550886533,0.11938665950845724)
 Born           0   577.67936433742034     
 Born           1   5.6692132832285545E-002
 Born           2   5.3934091712562243E-005
 energy          15             (0.65418680297830734,0.11938665950845724)
 Born           0   430.09598889931885     
 Born           1   4.9450439804547427E-002
 Born           2   4.6891188621261096E-005
 energy          16             (0.69898860255017325,0.11938665950845724)
 Born           0   310.61082648158595     
 Born           1   4.2429932307911956E-002
 Born           2   4.0130250241592276E-005
 energy          17             (0.70904371259106902,0.10744799355761152)
 Born           0   289.08785317710425     
 Born           1   4.2416695764802240E-002
 Born           2   4.0085844844405019E-005
 energy          18        (0.70904371259106902,8.35706616559200727E-002)
 Born           0   292.49479632461185     
 Born           1   4.5377406953077536E-002
 Born           2   4.2858742429031368E-005
 energy          19        (0.70904371259106902,5.96933297542286204E-002)
 Born           0   297.43366538322954     
 Born           1   4.8328889439279960E-002
 Born           2   4.5617374529377876E-005
 energy          20        (0.70904371259106902,3.58159978525371750E-002)
 Born           0   303.96481602239601     
 Born           1   5.1065064965421854E-002
 Born           2   4.8168982800579827E-005
 energy          21        (0.70904371259106902,1.19386659508457244E-002)
 Born           0   311.82384127080883     
 Born           1   5.3308115599718840E-002
 Born           2   5.0255560837326232E-005
 atom           1
 energy           1       (-0.50000000000000000,1.34550753506695944E-002)
 Born           0   763.92555806820371     
 Born           1   4.4178959779217937E-002
 Born           2   9.5619396119651356E-005
 energy           2       (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   763.65252032541400     
 Born           1   4.4128792782281066E-002
 Born           2   9.5498010774300749E-005
 energy           3            (-0.50000000000000000,0.10593158415778765)
 Born           0   763.04021125968063     
 Born           1   4.4024066441038304E-002
 Born           2   9.5250749217611790E-005
 energy           4            (-0.48571333053649218,0.11938665950845724)
 Born           0   759.08069777403682     
 Born           1   4.4111783862967713E-002
 Born           2   9.5593294873715185E-005
 energy           5            (-0.42611963954655518,0.11938665950845724)
 Born           0   744.11303809430262     
 Born           1   4.4709444660985607E-002
 Born           2   9.7577240709436681E-005
 energy           6            (-0.32447067137505037,0.11938665950845724)
 Born           0   720.77113870942674     
 Born           1   4.5999182886498326E-002
 Born           2   1.0164581039708203E-004
 energy           7            (-0.18977325512614548,0.11938665950845724)
 Born           0   694.79316009377294     
 Born           1   4.8395775027195505E-002
 Born           2   1.0878753817582254E-004
 energy           8       (-3.39925927877712183E-002,0.11938665950845724)
 Born           0   673.99325405990623     
 Born           1   5.2634237929703030E-002
 Born           2   1.2079694823275519E-004
 energy           9             (0.12903044337884040,0.11938665950845724)
 Born           0   668.10830163192338     
 Born           1   5.9971288978946817E-002
 Born           2   1.4081919821394716E-004
 energy          10             (0.28481110571721469,0.11938665950845724)
 Born           0   686.16202005119339     
 Born           1   7.2202285097642580E-002
 Born           2   1.7352332431391619E-004
 energy          11             (0.41950852196611954,0.11938665950845724)
 Born           0   729.45086094301712     
 Born           1   9.0625972985820910E-002
 Born           2   2.2248853927679199E-004
 energy          12             (0.52115749013762447,0.11938665950845724)
 Born           0   775.93498750924641     
 Born           1  0.11200955571476749     
 Born           2   2.7969416266658494E-004
 energy          13             (0.58075118112756141,0.11938665950845724)
 Born           0   790.79443083714818     
 Born           1  0.12631902431057682     
 Born           2   3.1876348673858602E-004
 energy          14             (0.60838962550886533,0.11938665950845724)
 Born           0   785.63678841237436     
 Born           1  0.13206971337135132     
 Born           2   3.3497895821459203E-004
 energy          15             (0.65418680297830734,0.11938665950845724)
 Born           0   747.20086609131522     
 Born           1  0.13761488598087412     
 Born           2   3.5213250607078072E-004
 energy          16             (0.69898860255017325,0.11938665950845724)
 Born           0   666.52812720228746     
 Born           1  0.13547045210491868     
 Born           2   3.4977691064633812E-004
 energy          17             (0.70904371259106902,0.10744799355761152)
 Born           0   680.79562563959030     
 Born           1  0.14301619229777596     
 Born           2   3.7007062035605365E-004
 energy          18        (0.70904371259106902,8.35706616559200727E-002)
 Born           0   776.17597193895563     
 Born           1  0.16575796348297783     
 Born           2   4.2903629252855573E-004
 energy          19        (0.70904371259106902,5.96933297542286204E-002)
 Born           0   911.51670689431546     
 Born           1  0.19716312448932752     
 Born           2   5.1047022792906566E-004
 energy          20        (0.70904371259106902,3.58159978525371750E-002)
 Born           0   1114.3003410562401     
 Born           1  0.24316352611270922     
 Born           2   6.2980504780122835E-004
 energy          21        (0.70904371259106902,1.19386659508457244E-002)
 Born           0   1442.6487568281580     
 Born           1  0.31633048166049510     
 Born           2   8.1986485430910730E-004

##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################

   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.30768424  0.32108759    0.0134
          p =  0.35166937  0.41519585    0.0635
          d =  4.32900155  2.16338563   -2.1656
          ns  -0.00138835 -0.00247219   -0.0011
          ------------------------------------
          TOT  4.98696680  2.89719689   -2.0898
                           7.88416369

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

 Sum of valence charges of atoms (local summation)   7.8841636926446839     

##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   26.000000         core charge =    18.000000

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

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


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

  Atom    1 charge in wigner seitz cell = 25.884164
       spin moment in wigner seitz cell = -2.089770

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.115836
                    TOTAL mag. moment in unit cell =    -2.089770

                old E Fermi   0.7090437126 Delta E_F =  -0.83024489E-02
                new E FERMI   0.7173461615  DOS(E_F) =    13.952065
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.115836    -0.010792
 ac           1           1  -3.8255593686864799E-002
 ac           1           2  -8.3425215002050363E-021
 ac           1           3   1.4378412665406939E-020
 ac           1           4   2.1229093854841679E-019
 ac           1           5   2.0181108371022338E-019
 ac           1           6   8.8486589276317635E-021
 ac           1           7  -6.7373119480150651E-016
 ac           1           8   1.5918113261106840E-019
 ac           1           9   4.5882869555260558E-018
 ac           1          10  -1.3621451045309781E-020
 ac           1          11   1.2026962857049939E-020
 ac           1          12   3.5270076344474828E-020
 ac           1          13   2.7076547231152059E-020
 ac           1          14   2.8282538405348637E-020
 ac           1          15   2.3127557034442096E-021
 ac           1          16   4.7300491469768954E-020
 ac           1          17  -1.4360848007072795E-021
 ac           1          18   2.7349943901246578E-020
 ac           1          19   7.6230597913154907E-020
 ac           1          20  -2.9386973642167615E-020
 ac           1          21   1.7659738828944872E-003
 ac           1          22  -2.9703951180878667E-020
 ac           1          23   7.6136151769972323E-019
 ac           1          24  -1.2744638333576009E-020
 ac           1          25   1.4925203408677847E-003
 ICC in VMADELBLK          -1
                         ------------------------------

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

                      Writing intercell potential for impurity

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

 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
 in espcb:           1           0           2           1
 in espcb:           2           0           2           1
 in espcb:           3           0           2           1
 in espcb:           4           1           2           1
 in espcb:           5           1           2           1
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 ATOM=           1 LAMBDA_XC=   1.0000000000000000     
  VOL INT.    26.282046536  VAV INT.   -20.490043073  VMT ZERO     0.779621292
===============================================================================

 MIXSTR   5.0000000000000003E-002
      rms-error for atom  1 :v+ + v- =  3.7428D-02  ,  v+ - v- =  1.2282D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  9.1989D-03  ,  v+ - v- =  6.6055D-04
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  3.8542D-02
                                        v+ - v- =  1.3945D-03
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

 GENERALIZED ANDERSON METHOD USED 
 Iteration index (read in):   1
 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
 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  spin down   
         core   contribution :  s =  -576.52139565 p =  -159.87949754

       valence  contribution :  s =     0.14352493 p =     0.16614028
                                d =     2.39991913
                                ns     -0.00109782
     single particle energies  spin  up    
         core   contribution :  s =  -576.25063869 p =  -159.14810558

       valence  contribution :  s =     0.16162711 p =     0.22669009
                                d =     1.27344768
                                ns     -0.00220197
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1467.43158804
                                   band energy per atom :    4.3680494303

     coulomb  contribution :   0   1071.00989207  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00031419
     --------------------------------------------------------------------
     tot. coulomb contribution :   1071.00957788

     ex.-cor. contribution :   0   -107.49254317  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00194772
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -107.49059545

     eff. pot. contribution     :  -2037.20592802
     total double counting contribution                 :  -1073.68694559
                                   sum of band energies :    4.3680494303
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -2541.11853363
                                eV  :           -34573.95054483
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
