# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120539
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   988.12746613225806     
 Born           1   2.4761428878597599E-002
 Born           2   4.1029569702927462E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   985.63472975080504     
 Born           1   2.4578380248010050E-002
 Born           2   4.0646792804785908E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   980.43082301982690     
 Born           1   2.4203235687626605E-002
 Born           2   3.9883754770841290E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48964087800583933,0.27856887218640025)
 Born           0   973.83647626556115     
 Born           1   2.4053147101003244E-002
 Born           2   3.9649150235522047E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44626273775156566,0.27856887218640025)
 Born           0   954.60898422314483     
 Born           1   2.4022506116150054E-002
 Born           2   3.9878975473498784E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37160238845674382,0.27856887218640025)
 Born           0   923.07457082119208     
 Born           1   2.4031125260372845E-002
 Born           2   4.0405159939693654E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.27117892418245820,0.27856887218640025)
 Born           0   883.81216219623252     
 Born           1   2.4183864961633165E-002
 Born           2   4.1421134079383882E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.15243797972017004,0.27856887218640025)
 Born           0   842.02095013682185     
 Born           1   2.4616894904326100E-002
 Born           2   4.3195131824598914E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-2.41854147687950438E-002,0.27856887218640025)
 Born           0   801.66774584238181     
 Born           1   2.5450347268232358E-002
 Born           2   4.5995964127946644E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10              (0.10406715018257993,0.27856887218640025)
 Born           0   761.85982420448556     
 Born           1   2.6627758695348152E-002
 Born           2   4.9785704734352714E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.22280809464486803,0.27856887218640025)
 Born           0   712.20086783970635     
 Born           1   2.7569576254124564E-002
 Born           2   5.3460618936943398E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.32323155891915373,0.27856887218640025)
 Born           0   640.34470963402600     
 Born           1   2.7193817368804375E-002
 Born           2   5.4642107199150032E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.39789190821397563,0.27856887218640025)
 Born           0   560.48568369438101     
 Born           1   2.5396483273813036E-002
 Born           2   5.2576529894848411E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.44127004846824919,0.27856887218640025)
 Born           0   506.43852611388667     
 Born           1   2.3665190041560161E-002
 Born           2   4.9924014017492731E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.47388212865873702,0.27856887218640025)
 Born           0   464.97395305061383     
 Born           1   2.2097853506532674E-002
 Born           2   4.7319472275466346E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.55021075777447381,0.27856887218640025)
 Born           0   376.59785194604768     
 Born           1   1.7990888635569888E-002
 Born           2   4.0009120407239872E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.62488042372758357,0.27856887218640025)
 Born           0   313.83865347341271     
 Born           1   1.4080373338693778E-002
 Born           2   3.2626897134604306E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.64163894046240988,0.25867109560165735)
 Born           0   293.82687031352413     
 Born           1   1.3631112939517551E-002
 Born           2   3.2229360224139498E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.64163894046240988,0.21887554243217161)
 Born           0   271.09647195830428     
 Born           1   1.4424849139501509E-002
 Born           2   3.4778238155648839E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.64163894046240988,0.17907998926268587)
 Born           0   242.34218858497030     
 Born           1   1.5324944780917329E-002
 Born           2   3.7599718253238709E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.64163894046240988,0.13928443609320013)
 Born           0   218.17676335685564     
 Born           1   1.6302722271691224E-002
 Born           2   4.0598069956960601E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.64163894046240988,9.94888829237143696E-002)
 Born           0   218.73092123968320     
 Born           1   1.7288548948682668E-002
 Born           2   4.3561340098389120E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.64163894046240988,5.96933297542286273E-002)
 Born           0   219.44852503988000     
 Born           1   1.8159617504424987E-002
 Born           2   4.6129811952628882E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.64163894046240988,1.98977765847428746E-002)
 Born           0   220.33522128896345     
 Born           1   1.8752582356836665E-002
 Born           2   4.7835389562835941E-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   -0.48964088    0.27856887
TBREF: GREF for energy:    5   -0.44626274    0.27856887
TBREF: GREF for energy:    6   -0.37160239    0.27856887
TBREF: GREF for energy:    7   -0.27117892    0.27856887
TBREF: GREF for energy:    8   -0.15243798    0.27856887
TBREF: GREF for energy:    9   -0.02418541    0.27856887
TBREF: GREF for energy:   10    0.10406715    0.27856887
TBREF: GREF for energy:   11    0.22280809    0.27856887
TBREF: GREF for energy:   12    0.32323156    0.27856887
TBREF: GREF for energy:   13    0.39789191    0.27856887
TBREF: GREF for energy:   14    0.44127005    0.27856887
TBREF: GREF for energy:   15    0.47388213    0.27856887
TBREF: GREF for energy:   16    0.55021076    0.27856887
TBREF: GREF for energy:   17    0.62488042    0.27856887
TBREF: GREF for energy:   18    0.64163894    0.25867110
TBREF: GREF for energy:   19    0.64163894    0.21887554
TBREF: GREF for energy:   20    0.64163894    0.17907999
TBREF: GREF for energy:   21    0.64163894    0.13928444
TBREF: GREF for energy:   22    0.64163894    0.09948888
TBREF: GREF for energy:   23    0.64163894    0.05969333
TBREF: GREF for energy:   24    0.64163894    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 =  -0.489641   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.446263   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.371602   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.271179   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.152438   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.024185   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.104067   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.222808   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.323232   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.397892   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.441270   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.473882   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.550211   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.624880   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.641639   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.641639   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.641639   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.641639   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.641639   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.641639   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.641639   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   988.12746613225806     
 Born           1   2.4761428878597599E-002
 Born           2   4.1029569702927462E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   985.63472975080504     
 Born           1   2.4578380248010050E-002
 Born           2   4.0646792804785908E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   980.43082301982690     
 Born           1   2.4203235687626605E-002
 Born           2   3.9883754770841290E-005
 energy           4            (-0.48964087800583933,0.27856887218640025)
 Born           0   973.83647626556115     
 Born           1   2.4053147101003244E-002
 Born           2   3.9649150235522047E-005
 energy           5            (-0.44626273775156566,0.27856887218640025)
 Born           0   954.60898422314483     
 Born           1   2.4022506116150054E-002
 Born           2   3.9878975473498784E-005
 energy           6            (-0.37160238845674382,0.27856887218640025)
 Born           0   923.07457082119208     
 Born           1   2.4031125260372845E-002
 Born           2   4.0405159939693654E-005
 energy           7            (-0.27117892418245820,0.27856887218640025)
 Born           0   883.81216219623252     
 Born           1   2.4183864961633165E-002
 Born           2   4.1421134079383882E-005
 energy           8            (-0.15243797972017004,0.27856887218640025)
 Born           0   842.02095013682185     
 Born           1   2.4616894904326100E-002
 Born           2   4.3195131824598914E-005
 energy           9       (-2.41854147687950438E-002,0.27856887218640025)
 Born           0   801.66774584238181     
 Born           1   2.5450347268232358E-002
 Born           2   4.5995964127946644E-005
 energy          10             (0.10406715018257993,0.27856887218640025)
 Born           0   761.85982420448556     
 Born           1   2.6627758695348152E-002
 Born           2   4.9785704734352714E-005
 energy          11             (0.22280809464486803,0.27856887218640025)
 Born           0   712.20086783970635     
 Born           1   2.7569576254124564E-002
 Born           2   5.3460618936943398E-005
 energy          12             (0.32323155891915373,0.27856887218640025)
 Born           0   640.34470963402600     
 Born           1   2.7193817368804375E-002
 Born           2   5.4642107199150032E-005
 energy          13             (0.39789190821397563,0.27856887218640025)
 Born           0   560.48568369438101     
 Born           1   2.5396483273813036E-002
 Born           2   5.2576529894848411E-005
 energy          14             (0.44127004846824919,0.27856887218640025)
 Born           0   506.43852611388667     
 Born           1   2.3665190041560161E-002
 Born           2   4.9924014017492731E-005
 energy          15             (0.47388212865873702,0.27856887218640025)
 Born           0   464.97395305061383     
 Born           1   2.2097853506532674E-002
 Born           2   4.7319472275466346E-005
 energy          16             (0.55021075777447381,0.27856887218640025)
 Born           0   376.59785194604768     
 Born           1   1.7990888635569888E-002
 Born           2   4.0009120407239872E-005
 energy          17             (0.62488042372758357,0.27856887218640025)
 Born           0   313.83865347341271     
 Born           1   1.4080373338693778E-002
 Born           2   3.2626897134604306E-005
 energy          18             (0.64163894046240988,0.25867109560165735)
 Born           0   293.82687031352413     
 Born           1   1.3631112939517551E-002
 Born           2   3.2229360224139498E-005
 energy          19             (0.64163894046240988,0.21887554243217161)
 Born           0   271.09647195830428     
 Born           1   1.4424849139501509E-002
 Born           2   3.4778238155648839E-005
 energy          20             (0.64163894046240988,0.17907998926268587)
 Born           0   242.34218858497030     
 Born           1   1.5324944780917329E-002
 Born           2   3.7599718253238709E-005
 energy          21             (0.64163894046240988,0.13928443609320013)
 Born           0   218.17676335685564     
 Born           1   1.6302722271691224E-002
 Born           2   4.0598069956960601E-005
 energy          22        (0.64163894046240988,9.94888829237143696E-002)
 Born           0   218.73092123968320     
 Born           1   1.7288548948682668E-002
 Born           2   4.3561340098389120E-005
 energy          23        (0.64163894046240988,5.96933297542286273E-002)
 Born           0   219.44852503988000     
 Born           1   1.8159617504424987E-002
 Born           2   4.6129811952628882E-005
 energy          24        (0.64163894046240988,1.98977765847428746E-002)
 Born           0   220.33522128896345     
 Born           1   1.8752582356836665E-002
 Born           2   4.7835389562835941E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70205139
          p =  0.74532155
          d =  9.55238263
          ns  -0.00286150
          -------------------
          TOT 10.99689407

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

 Sum of valence charges of atoms (local summation)   10.996894069605673     

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

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

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


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

  Atom    1 charge in wigner seitz cell = 28.996894

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  79 charge neutrality in unit cell =    -0.003106

                old E Fermi   0.6416389405 Delta E_F =  -0.52333030E-03
                new E FERMI   0.6421622708  DOS(E_F) =     5.934933
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.003106    -0.007791
 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.    22.617360656  VAV INT.   -16.387532953  VMT ZERO     0.724555495
===============================================================================

 MIXSTR   2.9999999999999999E-002
      rms-error for atom  1 :v+ + v- =  1.0591D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  7.2128D-03
-------------------------------------------------------------------------------

      ITERATION  79 average rms-error : v+ + v- =  1.2813D-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 = -1466.30642021 p =  -426.20859513

       valence  contribution :  s =     0.14984844 p =     0.26282855
                                d =     4.09854098
                                ns     -0.00090485
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1888.00470222
                                   band energy per atom :    4.5103131195

     coulomb  contribution :   0   1422.86535448  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00028915
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.86506533

     ex.-cor. contribution :   0   -130.09891712  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00144144
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09747567

     eff. pot. contribution     :  -2709.66115549
     total double counting contribution                 :  -1416.89356583
                                   sum of band energies :    4.5103131195
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89826806
                                eV  :           -44965.78485551
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

     E min =    -0.500000 (Ry)        Fermi energy =     0.642162 (Ry)
     E max =     0.642162 (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

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