# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200220210535
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   996.031220391196     
 Born           1  2.422414394304866E-002
 Born           2  3.891302566571319E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   993.765882953236     
 Born           1  2.405623094028893E-002
 Born           2  3.857438537604255E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   989.029376456033     
 Born           1  2.370923515961619E-002
 Born           2  3.789226399635215E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.489391370634191,0.278568872186400)
 Born           0   982.287968247208     
 Born           1  2.356743863513837E-002
 Born           2  3.768158909073912E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.444968434714036,0.278568872186400)
 Born           0   961.763194966239     
 Born           1  2.352983166056650E-002
 Born           2  3.788971044418305E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.368509833836755,0.278568872186400)
 Born           0   928.090784488253     
 Born           1  2.352621902097420E-002
 Born           2  3.837324302461116E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.265667593662638,0.278568872186400)
 Born           0   886.140353162686     
 Born           1  2.366234876968805E-002
 Born           2  3.932014122410557E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.144066682788474,0.278568872186400)
 Born           0   841.465711466354     
 Born           1  2.407730370003990E-002
 Born           2  4.099413681143514E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-1.272505677514774E-002,0.278568872186400)
 Born           0   798.454730750984     
 Born           1  2.490041610396458E-002
 Born           2  4.367105146628181E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (0.118616569238179,0.278568872186400)
 Born           0   756.767777518248     
 Born           1  2.609946609875826E-002
 Born           2  4.735917051509911E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.240217480112342,0.278568872186400)
 Born           0   706.567841887880     
 Born           1  2.713427702812512E-002
 Born           2  5.106898646548564E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.343059720286459,0.278568872186400)
 Born           0   635.098864318012     
 Born           1  2.691692747354294E-002
 Born           2  5.249837610208435E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.419518321163741,0.278568872186400)
 Born           0   555.190448392757     
 Born           1  2.524649196615024E-002
 Born           2  5.073538159633340E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.463941257083896,0.278568872186400)
 Born           0   500.699431509001     
 Born           1  2.356701039351356E-002
 Born           2  4.826346855642245E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.496802844646032,0.278568872186400)
 Born           0   459.402054174704     
 Born           1  2.204928981146212E-002
 Born           2  4.582622105245127E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.573131473761768,0.278568872186400)
 Born           0   371.547057264716     
 Born           1  1.805534040310405E-002
 Born           2  3.894013994221108E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.647801139714878,0.278568872186400)
 Born           0   308.577391465217     
 Born           1  1.420638340592052E-002
 Born           2  3.189814890046855E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.664559656449704,0.258671095601657)
 Born           0   288.643654671266     
 Born           1  1.379151621656240E-002
 Born           2  3.156179185526151E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.664559656449704,0.218875542432172)
 Born           0   266.325454881252     
 Born           1  1.464436880871734E-002
 Born           2  3.411010696385009E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.664559656449704,0.179079989262686)
 Born           0   238.052796145190     
 Born           1  1.561265969881622E-002
 Born           2  3.694081829059148E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.664559656449704,0.139284436093200)
 Born           0   208.895976892002     
 Born           1  1.666764644744189E-002
 Born           2  3.996447599465639E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.664559656449704,9.948888292371437E-002)
 Born           0   209.172626811085     
 Born           1  1.773703838296746E-002
 Born           2  4.297487430982500E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.664559656449704,5.969332975422863E-002)
 Born           0   209.593903278639     
 Born           1  1.869032833449825E-002
 Born           2  4.561243303163615E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.664559656449704,1.989777658474287E-002)
 Born           0   210.164074815974     
 Born           1  1.934990714787768E-002
 Born           2  4.739716099663268E-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   -0.48939137    0.27856887
TBREF: GREF for energy:    5   -0.44496843    0.27856887
TBREF: GREF for energy:    6   -0.36850983    0.27856887
TBREF: GREF for energy:    7   -0.26566759    0.27856887
TBREF: GREF for energy:    8   -0.14406668    0.27856887
TBREF: GREF for energy:    9   -0.01272506    0.27856887
TBREF: GREF for energy:   10    0.11861657    0.27856887
TBREF: GREF for energy:   11    0.24021748    0.27856887
TBREF: GREF for energy:   12    0.34305972    0.27856887
TBREF: GREF for energy:   13    0.41951832    0.27856887
TBREF: GREF for energy:   14    0.46394126    0.27856887
TBREF: GREF for energy:   15    0.49680284    0.27856887
TBREF: GREF for energy:   16    0.57313147    0.27856887
TBREF: GREF for energy:   17    0.64780114    0.27856887
TBREF: GREF for energy:   18    0.66455966    0.25867110
TBREF: GREF for energy:   19    0.66455966    0.21887554
TBREF: GREF for energy:   20    0.66455966    0.17907999
TBREF: GREF for energy:   21    0.66455966    0.13928444
TBREF: GREF for energy:   22    0.66455966    0.09948888
TBREF: GREF for energy:   23    0.66455966    0.05969333
TBREF: GREF for energy:   24    0.66455966    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 =  -0.489391   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.444968   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.368510   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.265668   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.144067   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.012725   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.118617   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.240217   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.343060   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.419518   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.463941   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.496803   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.573131   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.647801   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.664560   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.664560   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.664560   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.664560   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.664560   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.664560   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.664560   0.019898 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1 (-0.500000000000000,3.139517581822906E-002)
 Born           0   996.031220391196     
 Born           1  2.422414394304866E-002
 Born           2  3.891302566571319E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   993.765882953236     
 Born           1  2.405623094028893E-002
 Born           2  3.857438537604255E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   989.029376456033     
 Born           1  2.370923515961619E-002
 Born           2  3.789226399635215E-005
 energy           4 (-0.489391370634191,0.278568872186400)
 Born           0   982.287968247208     
 Born           1  2.356743863513837E-002
 Born           2  3.768158909073912E-005
 energy           5 (-0.444968434714036,0.278568872186400)
 Born           0   961.763194966239     
 Born           1  2.352983166056650E-002
 Born           2  3.788971044418305E-005
 energy           6 (-0.368509833836755,0.278568872186400)
 Born           0   928.090784488253     
 Born           1  2.352621902097420E-002
 Born           2  3.837324302461116E-005
 energy           7 (-0.265667593662638,0.278568872186400)
 Born           0   886.140353162686     
 Born           1  2.366234876968805E-002
 Born           2  3.932014122410557E-005
 energy           8 (-0.144066682788474,0.278568872186400)
 Born           0   841.465711466354     
 Born           1  2.407730370003990E-002
 Born           2  4.099413681143514E-005
 energy           9 (-1.272505677514774E-002,0.278568872186400)
 Born           0   798.454730750984     
 Born           1  2.490041610396458E-002
 Born           2  4.367105146628181E-005
 energy          10 (0.118616569238179,0.278568872186400)
 Born           0   756.767777518248     
 Born           1  2.609946609875826E-002
 Born           2  4.735917051509911E-005
 energy          11 (0.240217480112342,0.278568872186400)
 Born           0   706.567841887880     
 Born           1  2.713427702812512E-002
 Born           2  5.106898646548564E-005
 energy          12 (0.343059720286459,0.278568872186400)
 Born           0   635.098864318012     
 Born           1  2.691692747354294E-002
 Born           2  5.249837610208435E-005
 energy          13 (0.419518321163741,0.278568872186400)
 Born           0   555.190448392757     
 Born           1  2.524649196615024E-002
 Born           2  5.073538159633340E-005
 energy          14 (0.463941257083896,0.278568872186400)
 Born           0   500.699431509001     
 Born           1  2.356701039351356E-002
 Born           2  4.826346855642245E-005
 energy          15 (0.496802844646032,0.278568872186400)
 Born           0   459.402054174704     
 Born           1  2.204928981146212E-002
 Born           2  4.582622105245127E-005
 energy          16 (0.573131473761768,0.278568872186400)
 Born           0   371.547057264716     
 Born           1  1.805534040310405E-002
 Born           2  3.894013994221108E-005
 energy          17 (0.647801139714878,0.278568872186400)
 Born           0   308.577391465217     
 Born           1  1.420638340592052E-002
 Born           2  3.189814890046855E-005
 energy          18 (0.664559656449704,0.258671095601657)
 Born           0   288.643654671266     
 Born           1  1.379151621656240E-002
 Born           2  3.156179185526151E-005
 energy          19 (0.664559656449704,0.218875542432172)
 Born           0   266.325454881252     
 Born           1  1.464436880871734E-002
 Born           2  3.411010696385009E-005
 energy          20 (0.664559656449704,0.179079989262686)
 Born           0   238.052796145190     
 Born           1  1.561265969881622E-002
 Born           2  3.694081829059148E-005
 energy          21 (0.664559656449704,0.139284436093200)
 Born           0   208.895976892002     
 Born           1  1.666764644744189E-002
 Born           2  3.996447599465639E-005
 energy          22 (0.664559656449704,9.948888292371437E-002)
 Born           0   209.172626811085     
 Born           1  1.773703838296746E-002
 Born           2  4.297487430982500E-005
 energy          23 (0.664559656449704,5.969332975422863E-002)
 Born           0   209.593903278639     
 Born           1  1.869032833449825E-002
 Born           2  4.561243303163615E-005
 energy          24 (0.664559656449704,1.989777658474287E-002)
 Born           0   210.164074815974     
 Born           1  1.934990714787768E-002
 Born           2  4.739716099663268E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.70189327
          p =  0.74027569
          d =  9.55775938
          ns  -0.00243390
          -------------------
          TOT 10.99749443
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9974944295755     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell = 28.997494
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.002506
 
                old E Fermi   0.6645596564 Delta E_F =  -0.42402026E-03
                new E FERMI   0.6649836767  DOS(E_F) =     5.909082
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.002506    -0.007693
 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
  VOL INT.    30.663939835  VAV INT.   -22.759975634  VMT ZERO     0.742239117
===============================================================================

 MIXSTR  5.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  3.0895D-04
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.6572D-05
-------------------------------------------------------------------------------

      ITERATION   7 average rms-error : v+ + v- =  3.0939D-04
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

 GENERALIZED ANDERSON METHOD USED 
 Iteration index (read in):   7
      AMJ , ---> J=2,  6
           7.05D-03 -3.05D-01 -6.57D-02 -3.92D-02 -1.06D-02
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1465.92705038 p =  -425.78939073

       valence  contribution :  s =     0.17036842 p =     0.28138336
                                d =     4.35161437
                                ns     -0.00087771
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1886.91395268
                                   band energy per atom :    4.8024884304

     coulomb  contribution :   0   1416.24252185  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00024843
     --------------------------------------------------------------------
     tot. coulomb contribution :   1416.24227342

     ex.-cor. contribution :   0   -130.07768553  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00121403
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07647150

     eff. pot. contribution     :  -2704.14940388
     total double counting contribution                 :  -1417.98360196
                                   sum of band energies :    4.8024884304
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89755463
                                eV  :           -44965.77514882
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.664984 (Ry)
     E max =     0.664984 (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
 
===============================================================================
