# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120540
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1075.0574965427286     
 Born           1   2.7263631247036655E-002
 Born           2   4.5725338109381713E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1072.2531344720048     
 Born           1   2.7050956420462971E-002
 Born           2   4.5275243035873276E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1066.4441257482772     
 Born           1   2.6615922117007709E-002
 Born           2   4.4374180038572632E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.49026788382255237,0.27856887218640025)
 Born           0   1059.2020523399044     
 Born           1   2.6437429925904282E-002
 Born           2   4.4084366354627705E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44951528908004668,0.27856887218640025)
 Born           0   1038.1320867276891     
 Born           1   2.6377972737204082E-002
 Born           2   4.4293554709911831E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37937390126787457,0.27856887218640025)
 Born           0   1003.4534256671558     
 Born           1   2.6336015645767059E-002
 Born           2   4.4784787360319748E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.28502876064591653,0.27856887218640025)
 Born           0   959.97585954915371     
 Born           1   2.6416316040832694E-002
 Born           2   4.5751118812287370E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.17347484061502569,0.27856887218640025)
 Born           0   913.11954965032351     
 Born           1   2.6749597524873124E-002
 Born           2   4.7449806669033328E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-5.29850092503592607E-002,0.27856887218640025)
 Born           0   867.04686824781504     
 Born           1   2.7441011243276529E-002
 Born           2   5.0116890769184847E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10         (6.75048221143071669E-002,0.27856887218640025)
 Born           0   821.40609504376346     
 Born           1   2.8420090259154859E-002
 Born           2   5.3670862757484025E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.17905874214519799,0.27856887218640025)
 Born           0   767.76756834355183     
 Born           1   2.9157946945420198E-002
 Born           2   5.7070551981812682E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.27340388276715605,0.27856887218640025)
 Born           0   696.49084855278159     
 Born           1   2.8733690430092669E-002
 Born           2   5.8229011955528270E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.34354527057932815,0.27856887218640025)
 Born           0   619.77161415168462     
 Born           1   2.7061120449502263E-002
 Born           2   5.6453408671225139E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.38429786532183380,0.27856887218640025)
 Born           0   567.35730631629463     
 Born           1   2.5437817766735382E-002
 Born           2   5.4043766174684682E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.41628293969560859,0.27856887218640025)
 Born           0   524.54277407069401     
 Born           1   2.3869728532601185E-002
 Born           2   5.1482785494228634E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.49261156881134532,0.27856887218640025)
 Born           0   428.40507852147113     
 Born           1   1.9518833529727921E-002
 Born           2   4.3766644858293155E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.56728123476445513,0.27856887218640025)
 Born           0   357.45118436741819     
 Born           1   1.5235762990187791E-002
 Born           2   3.5631199557107497E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.58403975149928145,0.25867109560165735)
 Born           0   335.49109804462796     
 Born           1   1.4734549164695439E-002
 Born           2   3.5228707841399307E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.58403975149928145,0.21887554243217161)
 Born           0   311.65154936070815     
 Born           1   1.5620043781621186E-002
 Born           2   3.8216735933561488E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.58403975149928145,0.17907998926268587)
 Born           0   280.83016369778738     
 Born           1   1.6651818087097665E-002
 Born           2   4.1602365944104838E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.58403975149928145,0.13928443609320013)
 Born           0   240.89113824376182     
 Born           1   1.7806007283977070E-002
 Born           2   4.5294775392205247E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.58403975149928145,9.94888829237143696E-002)
 Born           0   236.92441475799578     
 Born           1   1.9004014977306548E-002
 Born           2   4.9041462293376987E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.58403975149928145,5.96933297542286273E-002)
 Born           0   237.98096986535205     
 Born           1   2.0086796304588581E-002
 Born           2   5.2357899586754108E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.58403975149928145,1.98977765847428746E-002)
 Born           0   239.26464517882224     
 Born           1   2.0824023024042463E-002
 Born           2   5.4560725691347156E-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   -0.49026788    0.27856887
TBREF: GREF for energy:    5   -0.44951529    0.27856887
TBREF: GREF for energy:    6   -0.37937390    0.27856887
TBREF: GREF for energy:    7   -0.28502876    0.27856887
TBREF: GREF for energy:    8   -0.17347484    0.27856887
TBREF: GREF for energy:    9   -0.05298501    0.27856887
TBREF: GREF for energy:   10    0.06750482    0.27856887
TBREF: GREF for energy:   11    0.17905874    0.27856887
TBREF: GREF for energy:   12    0.27340388    0.27856887
TBREF: GREF for energy:   13    0.34354527    0.27856887
TBREF: GREF for energy:   14    0.38429787    0.27856887
TBREF: GREF for energy:   15    0.41628294    0.27856887
TBREF: GREF for energy:   16    0.49261157    0.27856887
TBREF: GREF for energy:   17    0.56728123    0.27856887
TBREF: GREF for energy:   18    0.58403975    0.25867110
TBREF: GREF for energy:   19    0.58403975    0.21887554
TBREF: GREF for energy:   20    0.58403975    0.17907999
TBREF: GREF for energy:   21    0.58403975    0.13928444
TBREF: GREF for energy:   22    0.58403975    0.09948888
TBREF: GREF for energy:   23    0.58403975    0.05969333
TBREF: GREF for energy:   24    0.58403975    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 =  -0.490268   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.449515   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.379374   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.285029   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.173475   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.052985   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.067505   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.179059   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.273404   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.343545   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.384298   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.416283   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.492612   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.567281   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.584040   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.584040   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.584040   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.584040   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.584040   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.584040   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.584040   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   1075.0574965427286     
 Born           1   2.7263631247036655E-002
 Born           2   4.5725338109381713E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1072.2531344720048     
 Born           1   2.7050956420462971E-002
 Born           2   4.5275243035873276E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1066.4441257482772     
 Born           1   2.6615922117007709E-002
 Born           2   4.4374180038572632E-005
 energy           4            (-0.49026788382255237,0.27856887218640025)
 Born           0   1059.2020523399044     
 Born           1   2.6437429925904282E-002
 Born           2   4.4084366354627705E-005
 energy           5            (-0.44951528908004668,0.27856887218640025)
 Born           0   1038.1320867276891     
 Born           1   2.6377972737204082E-002
 Born           2   4.4293554709911831E-005
 energy           6            (-0.37937390126787457,0.27856887218640025)
 Born           0   1003.4534256671558     
 Born           1   2.6336015645767059E-002
 Born           2   4.4784787360319748E-005
 energy           7            (-0.28502876064591653,0.27856887218640025)
 Born           0   959.97585954915371     
 Born           1   2.6416316040832694E-002
 Born           2   4.5751118812287370E-005
 energy           8            (-0.17347484061502569,0.27856887218640025)
 Born           0   913.11954965032351     
 Born           1   2.6749597524873124E-002
 Born           2   4.7449806669033328E-005
 energy           9       (-5.29850092503592607E-002,0.27856887218640025)
 Born           0   867.04686824781504     
 Born           1   2.7441011243276529E-002
 Born           2   5.0116890769184847E-005
 energy          10        (6.75048221143071669E-002,0.27856887218640025)
 Born           0   821.40609504376346     
 Born           1   2.8420090259154859E-002
 Born           2   5.3670862757484025E-005
 energy          11             (0.17905874214519799,0.27856887218640025)
 Born           0   767.76756834355183     
 Born           1   2.9157946945420198E-002
 Born           2   5.7070551981812682E-005
 energy          12             (0.27340388276715605,0.27856887218640025)
 Born           0   696.49084855278159     
 Born           1   2.8733690430092669E-002
 Born           2   5.8229011955528270E-005
 energy          13             (0.34354527057932815,0.27856887218640025)
 Born           0   619.77161415168462     
 Born           1   2.7061120449502263E-002
 Born           2   5.6453408671225139E-005
 energy          14             (0.38429786532183380,0.27856887218640025)
 Born           0   567.35730631629463     
 Born           1   2.5437817766735382E-002
 Born           2   5.4043766174684682E-005
 energy          15             (0.41628293969560859,0.27856887218640025)
 Born           0   524.54277407069401     
 Born           1   2.3869728532601185E-002
 Born           2   5.1482785494228634E-005
 energy          16             (0.49261156881134532,0.27856887218640025)
 Born           0   428.40507852147113     
 Born           1   1.9518833529727921E-002
 Born           2   4.3766644858293155E-005
 energy          17             (0.56728123476445513,0.27856887218640025)
 Born           0   357.45118436741819     
 Born           1   1.5235762990187791E-002
 Born           2   3.5631199557107497E-005
 energy          18             (0.58403975149928145,0.25867109560165735)
 Born           0   335.49109804462796     
 Born           1   1.4734549164695439E-002
 Born           2   3.5228707841399307E-005
 energy          19             (0.58403975149928145,0.21887554243217161)
 Born           0   311.65154936070815     
 Born           1   1.5620043781621186E-002
 Born           2   3.8216735933561488E-005
 energy          20             (0.58403975149928145,0.17907998926268587)
 Born           0   280.83016369778738     
 Born           1   1.6651818087097665E-002
 Born           2   4.1602365944104838E-005
 energy          21             (0.58403975149928145,0.13928443609320013)
 Born           0   240.89113824376182     
 Born           1   1.7806007283977070E-002
 Born           2   4.5294775392205247E-005
 energy          22        (0.58403975149928145,9.94888829237143696E-002)
 Born           0   236.92441475799578     
 Born           1   1.9004014977306548E-002
 Born           2   4.9041462293376987E-005
 energy          23        (0.58403975149928145,5.96933297542286273E-002)
 Born           0   237.98096986535205     
 Born           1   2.0086796304588581E-002
 Born           2   5.2357899586754108E-005
 energy          24        (0.58403975149928145,1.98977765847428746E-002)
 Born           0   239.26464517882224     
 Born           1   2.0824023024042463E-002
 Born           2   5.4560725691347156E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70745904
          p =  0.71587740
          d =  9.57659133
          ns  -0.00278819
          -------------------
          TOT 10.99713958

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

 Sum of valence charges of atoms (local summation)   10.997139582656867     

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

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

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


*******************************************************************************
                   ****** ITERATION :  79 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.997140

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  79 charge neutrality in unit cell =    -0.002860

                old E Fermi   0.5840397515 Delta E_F =  -0.44302904E-03
                new E FERMI   0.5844827805  DOS(E_F) =     6.456501
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.002860    -0.007258
 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.   -20.597959817  VMT ZERO     0.710529228
===============================================================================

 MIXSTR   2.9999999999999999E-002
      rms-error for atom  1 :v+ + v- =  9.0536D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  7.2176D-03
-------------------------------------------------------------------------------

      ITERATION  79 average rms-error : v+ + v- =  1.1578D-02
-------------------------------------------------------------------------------
                    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 = -1466.56795369 p =  -426.72170656

       valence  contribution :  s =     0.13388316 p =     0.22826584
                                d =     3.72697076
                                ns     -0.00078223
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1889.20132273
                                   band energy per atom :    4.0883375329

     coulomb  contribution :   0   1419.70474475  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00026308
     --------------------------------------------------------------------
     tot. coulomb contribution :   1419.70448168

     ex.-cor. contribution :   0   -130.05148045  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00135695
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05012350

     eff. pot. contribution     :  -2705.34670037
     total double counting contribution                 :  -1415.69234220
                                   sum of band energies :    4.0883375329
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89366492
                                eV  :           -44965.72222622
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

     E min =    -0.500000 (Ry)        Fermi energy =     0.584483 (Ry)
     E max =     0.584483 (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

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