# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120851
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1071.4815328661064     
 Born           1   2.4579570236102747E-002
 Born           2   3.8239734229579680E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1068.8316435583431     
 Born           1   2.4388462911695705E-002
 Born           2   3.7865780183384460E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1063.3355042812764     
 Born           1   2.3995629896802866E-002
 Born           2   3.7117347119052493E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.49011113058773836,0.27856887218640025)
 Born           0   1056.1039384702656     
 Born           1   2.3839154018555707E-002
 Born           2   3.6884263202318787E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44870214201099579,0.27856887218640025)
 Born           0   1034.6212079115114     
 Born           1   2.3807519028830767E-002
 Born           2   3.7093035053083312E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37743100099474847,0.27856887218640025)
 Born           0   999.26830761457279     
 Born           1   2.3810594929732198E-002
 Born           2   3.7567455365966242E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.28156626219785830,0.27856887218640025)
 Born           0   954.95899407364743     
 Born           1   2.3945988562740314E-002
 Born           2   3.8475090995767081E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.16821556564866511,0.27856887218640025)
 Born           0   907.24606244767665     
 Born           1   2.4337842464961866E-002
 Born           2   4.0043129038116959E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-4.57850288419102691E-002,0.27856887218640025)
 Born           0   860.45196850031368     
 Born           1   2.5091402389958814E-002
 Born           2   4.2489550012162719E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10         (7.66455079648445531E-002,0.27856887218640025)
 Born           0   814.39349195631644     
 Born           1   2.6153529025314478E-002
 Born           2   4.5770067871976266E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.18999620451403773,0.27856887218640025)
 Born           0   760.66240961257188     
 Born           1   2.7034014380818164E-002
 Born           2   4.9000606582853586E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.28586094331092793,0.27856887218640025)
 Born           0   689.25509071707165     
 Born           1   2.6829903875109196E-002
 Born           2   5.0312602752329455E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.35713208432717530,0.27856887218640025)
 Born           0   612.13555957497636     
 Born           1   2.5391541368063500E-002
 Born           2   4.8984490868707217E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.39854107290391777,0.27856887218640025)
 Born           0   559.40632111883394     
 Born           1   2.3925398145514035E-002
 Born           2   4.6986142913969186E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.43068290051250657,0.27856887218640025)
 Born           0   516.86096369926736     
 Born           1   2.2503875422371408E-002
 Born           2   4.4843253195908010E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.50701152962824336,0.27856887218640025)
 Born           0   422.02789433222364     
 Born           1   1.8534209166971762E-002
 Born           2   3.8339788613709599E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.58168119558135312,0.27856887218640025)
 Born           0   352.20659533580982     
 Born           1   1.4583672410377200E-002
 Born           2   3.1419593649762342E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.59843971231617943,0.25867109560165735)
 Born           0   330.52946262048300     
 Born           1   1.4172238211786583E-002
 Born           2   3.1141480650841555E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.59843971231617943,0.21887554243217161)
 Born           0   306.91170449596166     
 Born           1   1.5110045343274772E-002
 Born           2   3.3834307526690191E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.59843971231617943,0.17907998926268587)
 Born           0   276.44032581033491     
 Born           1   1.6193744786042016E-002
 Born           2   3.6877502336206065E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.59843971231617943,0.13928443609320013)
 Born           0   237.03809749394691     
 Born           1   1.7397041994518723E-002
 Born           2   4.0189719676277594E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.59843971231617943,9.94888829237143696E-002)
 Born           0   232.19642272592810     
 Born           1   1.8638539228943644E-002
 Born           2   4.3547278070948932E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.59843971231617943,5.96933297542286273E-002)
 Born           0   233.07241379019680     
 Born           1   1.9756504676320168E-002
 Born           2   4.6522346268821152E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.59843971231617943,1.98977765847428746E-002)
 Born           0   234.15711090755698     
 Born           1   2.0518216263641260E-002
 Born           2   4.8510878485863130E-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   -0.49011113    0.27856887
TBREF: GREF for energy:    5   -0.44870214    0.27856887
TBREF: GREF for energy:    6   -0.37743100    0.27856887
TBREF: GREF for energy:    7   -0.28156626    0.27856887
TBREF: GREF for energy:    8   -0.16821557    0.27856887
TBREF: GREF for energy:    9   -0.04578503    0.27856887
TBREF: GREF for energy:   10    0.07664551    0.27856887
TBREF: GREF for energy:   11    0.18999620    0.27856887
TBREF: GREF for energy:   12    0.28586094    0.27856887
TBREF: GREF for energy:   13    0.35713208    0.27856887
TBREF: GREF for energy:   14    0.39854107    0.27856887
TBREF: GREF for energy:   15    0.43068290    0.27856887
TBREF: GREF for energy:   16    0.50701153    0.27856887
TBREF: GREF for energy:   17    0.58168120    0.27856887
TBREF: GREF for energy:   18    0.59843971    0.25867110
TBREF: GREF for energy:   19    0.59843971    0.21887554
TBREF: GREF for energy:   20    0.59843971    0.17907999
TBREF: GREF for energy:   21    0.59843971    0.13928444
TBREF: GREF for energy:   22    0.59843971    0.09948888
TBREF: GREF for energy:   23    0.59843971    0.05969333
TBREF: GREF for energy:   24    0.59843971    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 =  -0.490111   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.448702   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.377431   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.281566   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.168216   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.045785   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.076646   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.189996   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.285861   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.357132   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.398541   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.430683   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.507012   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.581681   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.598440   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.598440   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.598440   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.598440   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.598440   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.598440   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.598440   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   1071.4815328661064     
 Born           1   2.4579570236102747E-002
 Born           2   3.8239734229579680E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1068.8316435583431     
 Born           1   2.4388462911695705E-002
 Born           2   3.7865780183384460E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1063.3355042812764     
 Born           1   2.3995629896802866E-002
 Born           2   3.7117347119052493E-005
 energy           4            (-0.49011113058773836,0.27856887218640025)
 Born           0   1056.1039384702656     
 Born           1   2.3839154018555707E-002
 Born           2   3.6884263202318787E-005
 energy           5            (-0.44870214201099579,0.27856887218640025)
 Born           0   1034.6212079115114     
 Born           1   2.3807519028830767E-002
 Born           2   3.7093035053083312E-005
 energy           6            (-0.37743100099474847,0.27856887218640025)
 Born           0   999.26830761457279     
 Born           1   2.3810594929732198E-002
 Born           2   3.7567455365966242E-005
 energy           7            (-0.28156626219785830,0.27856887218640025)
 Born           0   954.95899407364743     
 Born           1   2.3945988562740314E-002
 Born           2   3.8475090995767081E-005
 energy           8            (-0.16821556564866511,0.27856887218640025)
 Born           0   907.24606244767665     
 Born           1   2.4337842464961866E-002
 Born           2   4.0043129038116959E-005
 energy           9       (-4.57850288419102691E-002,0.27856887218640025)
 Born           0   860.45196850031368     
 Born           1   2.5091402389958814E-002
 Born           2   4.2489550012162719E-005
 energy          10        (7.66455079648445531E-002,0.27856887218640025)
 Born           0   814.39349195631644     
 Born           1   2.6153529025314478E-002
 Born           2   4.5770067871976266E-005
 energy          11             (0.18999620451403773,0.27856887218640025)
 Born           0   760.66240961257188     
 Born           1   2.7034014380818164E-002
 Born           2   4.9000606582853586E-005
 energy          12             (0.28586094331092793,0.27856887218640025)
 Born           0   689.25509071707165     
 Born           1   2.6829903875109196E-002
 Born           2   5.0312602752329455E-005
 energy          13             (0.35713208432717530,0.27856887218640025)
 Born           0   612.13555957497636     
 Born           1   2.5391541368063500E-002
 Born           2   4.8984490868707217E-005
 energy          14             (0.39854107290391777,0.27856887218640025)
 Born           0   559.40632111883394     
 Born           1   2.3925398145514035E-002
 Born           2   4.6986142913969186E-005
 energy          15             (0.43068290051250657,0.27856887218640025)
 Born           0   516.86096369926736     
 Born           1   2.2503875422371408E-002
 Born           2   4.4843253195908010E-005
 energy          16             (0.50701152962824336,0.27856887218640025)
 Born           0   422.02789433222364     
 Born           1   1.8534209166971762E-002
 Born           2   3.8339788613709599E-005
 energy          17             (0.58168119558135312,0.27856887218640025)
 Born           0   352.20659533580982     
 Born           1   1.4583672410377200E-002
 Born           2   3.1419593649762342E-005
 energy          18             (0.59843971231617943,0.25867109560165735)
 Born           0   330.52946262048300     
 Born           1   1.4172238211786583E-002
 Born           2   3.1141480650841555E-005
 energy          19             (0.59843971231617943,0.21887554243217161)
 Born           0   306.91170449596166     
 Born           1   1.5110045343274772E-002
 Born           2   3.3834307526690191E-005
 energy          20             (0.59843971231617943,0.17907998926268587)
 Born           0   276.44032581033491     
 Born           1   1.6193744786042016E-002
 Born           2   3.6877502336206065E-005
 energy          21             (0.59843971231617943,0.13928443609320013)
 Born           0   237.03809749394691     
 Born           1   1.7397041994518723E-002
 Born           2   4.0189719676277594E-005
 energy          22        (0.59843971231617943,9.94888829237143696E-002)
 Born           0   232.19642272592810     
 Born           1   1.8638539228943644E-002
 Born           2   4.3547278070948932E-005
 energy          23        (0.59843971231617943,5.96933297542286273E-002)
 Born           0   233.07241379019680     
 Born           1   1.9756504676320168E-002
 Born           2   4.6522346268821152E-005
 energy          24        (0.59843971231617943,1.98977765847428746E-002)
 Born           0   234.15711090755698     
 Born           1   2.0518216263641260E-002
 Born           2   4.8510878485863130E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70644545
          p =  0.71742463
          d =  9.57617395
          ns  -0.00244420
          -------------------
          TOT 10.99759983

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

 Sum of valence charges of atoms (local summation)   10.997599830156920     

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

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

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


*******************************************************************************
                   ****** ITERATION :   7 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.997600

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.002400

                old E Fermi   0.5984397123 Delta E_F =  -0.37576110E-03
                new E FERMI   0.5988154734  DOS(E_F) =     6.387489
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.002400    -0.007297
 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.    28.989602388  VAV INT.   -20.608208059  VMT ZERO     0.710882743
===============================================================================

 MIXSTR   5.0000000000000003E-002
      rms-error for atom  1 :v+ + v- =  3.9584D-04
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.0834D-05
-------------------------------------------------------------------------------

      ITERATION   7 average rms-error : v+ + v- =  3.9639D-04
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

 GENERALIZED ANDERSON METHOD USED 
 Iteration index (read in):   7
      AMJ , ---> J=2,  6
           3.98D-02 -1.35D+00 -6.49D-01  7.28D-01  1.02D-01
 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 = -1466.25894716 p =  -426.44295471

       valence  contribution :  s =     0.14293961 p =     0.23847479
                                d =     3.86026270
                                ns     -0.00075216
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1888.46097693
                                   band energy per atom :    4.2409249379

     coulomb  contribution :   0   1419.55481765  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00023617
     --------------------------------------------------------------------
     tot. coulomb contribution :   1419.55458148

     ex.-cor. contribution :   0   -130.04135865  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00118912
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04016954

     eff. pot. contribution     :  -2705.94693398
     total double counting contribution                 :  -1416.43252204
                                   sum of band energies :    4.2409249379
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89349897
                                eV  :           -44965.71996827
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

     E min =    -0.500000 (Ry)        Fermi energy =     0.598815 (Ry)
     E max =     0.598815 (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

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