# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120756
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   941.37842785152145     
 Born           1   2.3056112359914067E-002
 Born           2   3.7336465240630549E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   939.13415339081257     
 Born           1   2.2893735147744430E-002
 Born           2   3.7005040250974878E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   934.42576493075831     
 Born           1   2.2559979363391599E-002
 Born           2   3.6345113088506928E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48914126789888795,0.27856887218640025)
 Born           0   928.15356470817665     
 Born           1   2.2428942448317755E-002
 Born           2   3.6149824738569772E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44367104326680645,0.27856887218640025)
 Born           0   909.55258756358171     
 Born           1   2.2415665143278151E-002
 Born           2   3.6386337803084780E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.36540989989723199,0.27856887218640025)
 Born           0   879.11273826429613     
 Born           1   2.2454747133456868E-002
 Born           2   3.6921262270666462E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.26014311224527165,0.27856887218640025)
 Born           0   841.37963363027472     
 Born           1   2.2651366176680468E-002
 Born           2   3.7945218567770142E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.13567541063158095,0.27856887218640025)
 Born           0   801.55230354952198     
 Born           1   2.3146320327405403E-002
 Born           2   3.9730318205945420E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-1.23735257294615986E-003,0.27856887218640025)
 Born           0   763.63816176348985     
 Born           1   2.4073260465128938E-002
 Born           2   4.2567613066605051E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10              (0.13320070548568863,0.27856887218640025)
 Born           0   726.58444972603286     
 Born           1   2.5394290612857789E-002
 Born           2   4.6464163701677337E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.25766840709937927,0.27856887218640025)
 Born           0   678.80563561320196     
 Born           1   2.6506871152614124E-002
 Born           2   5.0314571658939878E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.36293519475133967,0.27856887218640025)
 Born           0   605.97336779495799     
 Born           1   2.6208559587529604E-002
 Born           2   5.1567933831288585E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.44119633812091419,0.27856887218640025)
 Born           0   523.65200043690243     
 Born           1   2.4360498520093088E-002
 Born           2   4.9400993599571002E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.48666656275299558,0.27856887218640025)
 Born           0   468.47348556695306     
 Born           1   2.2576711214639208E-002
 Born           2   4.6665963596300836E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.51977825305043479,0.27856887218640025)
 Born           0   428.07100435913276     
 Born           1   2.1031452608725246E-002
 Born           2   4.4114573150005895E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.59610688216617158,0.27856887218640025)
 Born           0   345.03167948481314     
 Born           1   1.7126062937342385E-002
 Born           2   3.7259353389574870E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.67077654811928134,0.27856887218640025)
 Born           0   287.40671453712935     
 Born           1   1.3469021847464185E-002
 Born           2   3.0491717456080829E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.68753506485410765,0.25867109560165735)
 Born           0   268.66032869448662     
 Born           1   1.3064670094319207E-002
 Born           2   3.0124336815982380E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.68753506485410765,0.21887554243217161)
 Born           0   246.82413367002852     
 Born           1   1.3826120934629819E-002
 Born           2   3.2411389944195557E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.68753506485410765,0.17907998926268587)
 Born           0   219.58055005746579     
 Born           1   1.4674802748178409E-002
 Born           2   3.4908229873976488E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.68753506485410765,0.13928443609320013)
 Born           0   205.00943089633327     
 Born           1   1.5580597008104536E-002
 Born           2   3.7523267169526357E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.68753506485410765,9.94888829237143696E-002)
 Born           0   205.33072294944324     
 Born           1   1.6479205586473381E-002
 Born           2   4.0072943216283763E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.68753506485410765,5.96933297542286273E-002)
 Born           0   205.78335799609027     
 Born           1   1.7264859133741279E-002
 Born           2   4.2264105681939668E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.68753506485410765,1.98977765847428746E-002)
 Born           0   206.37079224166183     
 Born           1   1.7802712089192624E-002
 Born           2   4.3729707227722560E-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   -0.48914127    0.27856887
TBREF: GREF for energy:    5   -0.44367104    0.27856887
TBREF: GREF for energy:    6   -0.36540990    0.27856887
TBREF: GREF for energy:    7   -0.26014311    0.27856887
TBREF: GREF for energy:    8   -0.13567541    0.27856887
TBREF: GREF for energy:    9   -0.00123735    0.27856887
TBREF: GREF for energy:   10    0.13320071    0.27856887
TBREF: GREF for energy:   11    0.25766841    0.27856887
TBREF: GREF for energy:   12    0.36293519    0.27856887
TBREF: GREF for energy:   13    0.44119634    0.27856887
TBREF: GREF for energy:   14    0.48666656    0.27856887
TBREF: GREF for energy:   15    0.51977825    0.27856887
TBREF: GREF for energy:   16    0.59610688    0.27856887
TBREF: GREF for energy:   17    0.67077655    0.27856887
TBREF: GREF for energy:   18    0.68753506    0.25867110
TBREF: GREF for energy:   19    0.68753506    0.21887554
TBREF: GREF for energy:   20    0.68753506    0.17907999
TBREF: GREF for energy:   21    0.68753506    0.13928444
TBREF: GREF for energy:   22    0.68753506    0.09948888
TBREF: GREF for energy:   23    0.68753506    0.05969333
TBREF: GREF for energy:   24    0.68753506    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 =  -0.489141   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.443671   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.365410   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.260143   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.135675   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.001237   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.133201   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.257668   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.362935   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.441196   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.486667   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.519778   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.596107   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.670777   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.687535   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.687535   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.687535   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.687535   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.687535   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.687535   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.687535   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   941.37842785152145     
 Born           1   2.3056112359914067E-002
 Born           2   3.7336465240630549E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   939.13415339081257     
 Born           1   2.2893735147744430E-002
 Born           2   3.7005040250974878E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   934.42576493075831     
 Born           1   2.2559979363391599E-002
 Born           2   3.6345113088506928E-005
 energy           4            (-0.48914126789888795,0.27856887218640025)
 Born           0   928.15356470817665     
 Born           1   2.2428942448317755E-002
 Born           2   3.6149824738569772E-005
 energy           5            (-0.44367104326680645,0.27856887218640025)
 Born           0   909.55258756358171     
 Born           1   2.2415665143278151E-002
 Born           2   3.6386337803084780E-005
 energy           6            (-0.36540989989723199,0.27856887218640025)
 Born           0   879.11273826429613     
 Born           1   2.2454747133456868E-002
 Born           2   3.6921262270666462E-005
 energy           7            (-0.26014311224527165,0.27856887218640025)
 Born           0   841.37963363027472     
 Born           1   2.2651366176680468E-002
 Born           2   3.7945218567770142E-005
 energy           8            (-0.13567541063158095,0.27856887218640025)
 Born           0   801.55230354952198     
 Born           1   2.3146320327405403E-002
 Born           2   3.9730318205945420E-005
 energy           9       (-1.23735257294615986E-003,0.27856887218640025)
 Born           0   763.63816176348985     
 Born           1   2.4073260465128938E-002
 Born           2   4.2567613066605051E-005
 energy          10             (0.13320070548568863,0.27856887218640025)
 Born           0   726.58444972603286     
 Born           1   2.5394290612857789E-002
 Born           2   4.6464163701677337E-005
 energy          11             (0.25766840709937927,0.27856887218640025)
 Born           0   678.80563561320196     
 Born           1   2.6506871152614124E-002
 Born           2   5.0314571658939878E-005
 energy          12             (0.36293519475133967,0.27856887218640025)
 Born           0   605.97336779495799     
 Born           1   2.6208559587529604E-002
 Born           2   5.1567933831288585E-005
 energy          13             (0.44119633812091419,0.27856887218640025)
 Born           0   523.65200043690243     
 Born           1   2.4360498520093088E-002
 Born           2   4.9400993599571002E-005
 energy          14             (0.48666656275299558,0.27856887218640025)
 Born           0   468.47348556695306     
 Born           1   2.2576711214639208E-002
 Born           2   4.6665963596300836E-005
 energy          15             (0.51977825305043479,0.27856887218640025)
 Born           0   428.07100435913276     
 Born           1   2.1031452608725246E-002
 Born           2   4.4114573150005895E-005
 energy          16             (0.59610688216617158,0.27856887218640025)
 Born           0   345.03167948481314     
 Born           1   1.7126062937342385E-002
 Born           2   3.7259353389574870E-005
 energy          17             (0.67077654811928134,0.27856887218640025)
 Born           0   287.40671453712935     
 Born           1   1.3469021847464185E-002
 Born           2   3.0491717456080829E-005
 energy          18             (0.68753506485410765,0.25867109560165735)
 Born           0   268.66032869448662     
 Born           1   1.3064670094319207E-002
 Born           2   3.0124336815982380E-005
 energy          19             (0.68753506485410765,0.21887554243217161)
 Born           0   246.82413367002852     
 Born           1   1.3826120934629819E-002
 Born           2   3.2411389944195557E-005
 energy          20             (0.68753506485410765,0.17907998926268587)
 Born           0   219.58055005746579     
 Born           1   1.4674802748178409E-002
 Born           2   3.4908229873976488E-005
 energy          21             (0.68753506485410765,0.13928443609320013)
 Born           0   205.00943089633327     
 Born           1   1.5580597008104536E-002
 Born           2   3.7523267169526357E-005
 energy          22        (0.68753506485410765,9.94888829237143696E-002)
 Born           0   205.33072294944324     
 Born           1   1.6479205586473381E-002
 Born           2   4.0072943216283763E-005
 energy          23        (0.68753506485410765,5.96933297542286273E-002)
 Born           0   205.78335799609027     
 Born           1   1.7264859133741279E-002
 Born           2   4.2264105681939668E-005
 energy          24        (0.68753506485410765,1.98977765847428746E-002)
 Born           0   206.37079224166183     
 Born           1   1.7802712089192624E-002
 Born           2   4.3729707227722560E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.69891857
          p =  0.76159333
          d =  9.54028346
          ns  -0.00274230
          -------------------
          TOT 10.99805306

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

 Sum of valence charges of atoms (local summation)   10.998053060568365     

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

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

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


*******************************************************************************
                   ****** ITERATION :  16 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.998053

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.001947

                old E Fermi   0.6875350649 Delta E_F =  -0.34751308E-03
                new E FERMI   0.6878825779  DOS(E_F) =     5.602492
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.001947    -0.008103
 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.    21.077940469  VAV INT.   -15.536763636  VMT ZERO     0.737110139
===============================================================================

 MIXSTR   2.9999999999999999E-002
      rms-error for atom  1 :v+ + v- =  7.0047D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.2616D-03
-------------------------------------------------------------------------------

      ITERATION  16 average rms-error : v+ + v- =  8.1992D-03
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-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 = -1465.98415851 p =  -425.71972856

       valence  contribution :  s =     0.16645369 p =     0.29232103
                                d =     4.42275195
                                ns     -0.00097499
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1886.82333539
                                   band energy per atom :    4.8805516797

     coulomb  contribution :   0   1423.29186514  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00029058
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.29157456

     ex.-cor. contribution :   0   -130.12423456  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00140674
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12282782

     eff. pot. contribution     :  -2711.24399032
     total double counting contribution                 :  -1418.07524358
                                   sum of band energies :    4.8805516797
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89857896
                                eV  :           -44965.78908568
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

     E min =    -0.500000 (Ry)        Fermi energy =     0.687883 (Ry)
     E max =     0.687883 (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

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