# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110095624
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1008.8838470004547     
 Born           1   2.2875473112511431E-002
 Born           2   3.5079464705943201E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1006.4211707246544     
 Born           1   2.2700981599886118E-002
 Born           2   3.4741449837515834E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1001.2861853763612     
 Born           1   2.2343304764729476E-002
 Born           2   3.4071817132572089E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48969550507427778,0.27856887218640025)
 Born           0   994.53342620591525     
 Born           1   2.2205227076669335E-002
 Born           2   3.3871937864284635E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44654611206689815,0.27856887218640025)
 Born           0   974.53529670783303     
 Born           1   2.2197165789292237E-002
 Born           2   3.4097364564577896E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37227947142932211,0.27856887218640025)
 Born           0   941.70236013344220     
 Born           1   2.2241500047984360E-002
 Born           2   3.4599434022709461E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.27238557321853407,0.27856887218640025)
 Born           0   900.73956749260424     
 Born           1   2.2435455050949994E-002
 Born           2   3.5544305167148330E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.15427078893692964,0.27856887218640025)
 Born           0   856.98773518824362     
 Born           1   2.2906256782829287E-002
 Born           2   3.7163567323129687E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-2.66945420795934862E-002,0.27856887218640025)
 Born           0   814.56878291864427     
 Born           1   2.3768493271318275E-002
 Born           2   3.9692472561826508E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10              (0.10088170477774266,0.27856887218640025)
 Born           0   772.85460634326762     
 Born           1   2.4977659339369070E-002
 Born           2   4.3111743026217784E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.21899648905934702,0.27856887218640025)
 Born           0   722.02609110036758     
 Born           1   2.6009315610037154E-002
 Born           2   4.6503321992183417E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.31889038727013513,0.27856887218640025)
 Born           0   650.25278168000784     
 Born           1   2.5852081810368740E-002
 Born           2   4.7832486309282061E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.39315702790771123,0.27856887218640025)
 Born           0   571.00463805121831     
 Born           1   2.4340781678802728E-002
 Born           2   4.6343718857784679E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.43630642091509075,0.27856887218640025)
 Born           0   517.22109368890722     
 Born           1   2.2807304938891652E-002
 Born           2   4.4213742350147023E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.46886387403714014,0.27856887218640025)
 Born           0   475.64371785038651     
 Born           1   2.1384504049360400E-002
 Born           2   4.2053869869569190E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.54519250315287693,0.27856887218640025)
 Born           0   386.34241153752288     
 Born           1   1.7567413228231965E-002
 Born           2   3.5823199812056894E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.61986216910598668,0.27856887218640025)
 Born           0   322.48679234736647     
 Born           1   1.3859490905496518E-002
 Born           2   2.9399644483089106E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.63662068584081299,0.25867109560165735)
 Born           0   302.19989112162170     
 Born           1   1.3481302835643619E-002
 Born           2   2.9122395502021290E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.63662068584081299,0.21887554243217161)
 Born           0   279.29037131136522     
 Born           1   1.4354345675061343E-002
 Born           2   3.1519568931080233E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.63662068584081299,0.17907998926268587)
 Born           0   250.19253886566736     
 Born           1   1.5343348607220258E-002
 Born           2   3.4182841750447589E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.63662068584081299,0.13928443609320013)
 Born           0   220.58285806412303     
 Born           1   1.6417967481322959E-002
 Born           2   3.7026578387538575E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.63662068584081299,9.94888829237143696E-002)
 Born           0   221.11162967733719     
 Born           1   1.7502748081259643E-002
 Born           2   3.9852770670816867E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.63662068584081299,5.96933297542286273E-002)
 Born           0   221.80735440006379     
 Born           1   1.8462262840712649E-002
 Born           2   4.2316114564684832E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.63662068584081299,1.98977765847428746E-002)
 Born           0   222.67585944204089     
 Born           1   1.9113792711397150E-002
 Born           2   4.3958044682587865E-005
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.50000000    0.03139518
TBREF: GREF for energy:    2   -0.50000000    0.13928444
TBREF: GREF for energy:    3   -0.50000000    0.24717370
TBREF: GREF for energy:    4   -0.48969551    0.27856887
TBREF: GREF for energy:    5   -0.44654611    0.27856887
TBREF: GREF for energy:    6   -0.37227947    0.27856887
TBREF: GREF for energy:    7   -0.27238557    0.27856887
TBREF: GREF for energy:    8   -0.15427079    0.27856887
TBREF: GREF for energy:    9   -0.02669454    0.27856887
TBREF: GREF for energy:   10    0.10088170    0.27856887
TBREF: GREF for energy:   11    0.21899649    0.27856887
TBREF: GREF for energy:   12    0.31889039    0.27856887
TBREF: GREF for energy:   13    0.39315703    0.27856887
TBREF: GREF for energy:   14    0.43630642    0.27856887
TBREF: GREF for energy:   15    0.46886387    0.27856887
TBREF: GREF for energy:   16    0.54519250    0.27856887
TBREF: GREF for energy:   17    0.61986217    0.27856887
TBREF: GREF for energy:   18    0.63662069    0.25867110
TBREF: GREF for energy:   19    0.63662069    0.21887554
TBREF: GREF for energy:   20    0.63662069    0.17907999
TBREF: GREF for energy:   21    0.63662069    0.13928444
TBREF: GREF for energy:   22    0.63662069    0.09948888
TBREF: GREF for energy:   23    0.63662069    0.05969333
TBREF: GREF for energy:   24    0.63662069    0.01989778
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =  -0.500000   0.031395 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   2 ENERGY =  -0.500000   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =   3 ENERGY =  -0.500000   0.247174 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   4 ENERGY =  -0.489696   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.446546   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.372279   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.272386   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.154271   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.026695   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.100882   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.218996   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.318890   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.393157   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.436306   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.468864   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.545193   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.619862   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.636621   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.636621   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.636621   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.636621   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.636621   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.636621   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.636621   0.019898 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1       (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1008.8838470004547     
 Born           1   2.2875473112511431E-002
 Born           2   3.5079464705943201E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1006.4211707246544     
 Born           1   2.2700981599886118E-002
 Born           2   3.4741449837515834E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1001.2861853763612     
 Born           1   2.2343304764729476E-002
 Born           2   3.4071817132572089E-005
 energy           4            (-0.48969550507427778,0.27856887218640025)
 Born           0   994.53342620591525     
 Born           1   2.2205227076669335E-002
 Born           2   3.3871937864284635E-005
 energy           5            (-0.44654611206689815,0.27856887218640025)
 Born           0   974.53529670783303     
 Born           1   2.2197165789292237E-002
 Born           2   3.4097364564577896E-005
 energy           6            (-0.37227947142932211,0.27856887218640025)
 Born           0   941.70236013344220     
 Born           1   2.2241500047984360E-002
 Born           2   3.4599434022709461E-005
 energy           7            (-0.27238557321853407,0.27856887218640025)
 Born           0   900.73956749260424     
 Born           1   2.2435455050949994E-002
 Born           2   3.5544305167148330E-005
 energy           8            (-0.15427078893692964,0.27856887218640025)
 Born           0   856.98773518824362     
 Born           1   2.2906256782829287E-002
 Born           2   3.7163567323129687E-005
 energy           9       (-2.66945420795934862E-002,0.27856887218640025)
 Born           0   814.56878291864427     
 Born           1   2.3768493271318275E-002
 Born           2   3.9692472561826508E-005
 energy          10             (0.10088170477774266,0.27856887218640025)
 Born           0   772.85460634326762     
 Born           1   2.4977659339369070E-002
 Born           2   4.3111743026217784E-005
 energy          11             (0.21899648905934702,0.27856887218640025)
 Born           0   722.02609110036758     
 Born           1   2.6009315610037154E-002
 Born           2   4.6503321992183417E-005
 energy          12             (0.31889038727013513,0.27856887218640025)
 Born           0   650.25278168000784     
 Born           1   2.5852081810368740E-002
 Born           2   4.7832486309282061E-005
 energy          13             (0.39315702790771123,0.27856887218640025)
 Born           0   571.00463805121831     
 Born           1   2.4340781678802728E-002
 Born           2   4.6343718857784679E-005
 energy          14             (0.43630642091509075,0.27856887218640025)
 Born           0   517.22109368890722     
 Born           1   2.2807304938891652E-002
 Born           2   4.4213742350147023E-005
 energy          15             (0.46886387403714014,0.27856887218640025)
 Born           0   475.64371785038651     
 Born           1   2.1384504049360400E-002
 Born           2   4.2053869869569190E-005
 energy          16             (0.54519250315287693,0.27856887218640025)
 Born           0   386.34241153752288     
 Born           1   1.7567413228231965E-002
 Born           2   3.5823199812056894E-005
 energy          17             (0.61986216910598668,0.27856887218640025)
 Born           0   322.48679234736647     
 Born           1   1.3859490905496518E-002
 Born           2   2.9399644483089106E-005
 energy          18             (0.63662068584081299,0.25867109560165735)
 Born           0   302.19989112162170     
 Born           1   1.3481302835643619E-002
 Born           2   2.9122395502021290E-005
 energy          19             (0.63662068584081299,0.21887554243217161)
 Born           0   279.29037131136522     
 Born           1   1.4354345675061343E-002
 Born           2   3.1519568931080233E-005
 energy          20             (0.63662068584081299,0.17907998926268587)
 Born           0   250.19253886566736     
 Born           1   1.5343348607220258E-002
 Born           2   3.4182841750447589E-005
 energy          21             (0.63662068584081299,0.13928443609320013)
 Born           0   220.58285806412303     
 Born           1   1.6417967481322959E-002
 Born           2   3.7026578387538575E-005
 energy          22        (0.63662068584081299,9.94888829237143696E-002)
 Born           0   221.11162967733719     
 Born           1   1.7502748081259643E-002
 Born           2   3.9852770670816867E-005
 energy          23        (0.63662068584081299,5.96933297542286273E-002)
 Born           0   221.80735440006379     
 Born           1   1.8462262840712649E-002
 Born           2   4.2316114564684832E-005
 energy          24        (0.63662068584081299,1.98977765847428746E-002)
 Born           0   222.67585944204089     
 Born           1   1.9113792711397150E-002
 Born           2   4.3958044682587865E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70253454
          p =  0.73935173
          d =  9.55827919
          ns  -0.00251534
          -------------------
          TOT 10.99765014

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

 Sum of valence charges of atoms (local summation)   10.997650135216361     

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

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

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


*******************************************************************************
                   ****** ITERATION :   7 OUT OF  50 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.997650

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.002350

                old E Fermi   0.6366206858 Delta E_F =  -0.39113602E-03
                new E FERMI   0.6370118219  DOS(E_F) =     6.007794
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.002350    -0.007694
 ICC in VMADELBLK           0
                         ------------------------------

===============================================================================
 in espcb:           1           0           1           1
 in espcb:           2           0           1           1
 in espcb:           3           0           1           1
 in espcb:           4           1           1           1
 in espcb:           5           1           1           1
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 ATOM=           1 LAMBDA_XC=   1.0000000000000000     
  VOL INT.    22.423340925  VAV INT.   -16.051403245  VMT ZERO     0.715834598
===============================================================================

 MIXSTR   5.0000000000000003E-002
      rms-error for atom  1 :v+ + v- =  3.2130D-04
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.6666D-05
-------------------------------------------------------------------------------

      ITERATION   7 average rms-error : v+ + v- =  3.2173D-04
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

 GENERALIZED ANDERSON METHOD USED 
 Iteration index (read in):   7
      AMJ , ---> J=2,  6
           1.68D-02 -7.54D-01 -2.17D-01  2.79D-03 -2.05D-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 = -1466.09160524 p =  -426.11613771

       valence  contribution :  s =     0.15141220 p =     0.26106551
                                d =     4.09464369
                                ns     -0.00083206
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.70145360
                                   band energy per atom :    4.5062893404

     coulomb  contribution :   0   1423.30761076  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00025550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.30735526

     ex.-cor. contribution :   0   -130.07638305  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00125527
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07512777

     eff. pot. contribution     :  -2710.42811420
     total double counting contribution                 :  -1417.19588671
                                   sum of band energies :    4.5062893404
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89734031
                                eV  :           -44965.77223274
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

     E min =    -0.500000 (Ry)        Fermi energy =     0.637012 (Ry)
     E max =     0.637012 (Ry)        Temperature  =  1000.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  24             poles = 7
                       contour: N1 = 3, N2 =  11, N3 = 3

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