# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200219101658
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-1.00000000000000,3.979555316948575E-003)
 Born           0   1332.25218560244     
 Born           1  3.973673032943439E-002
 Born           2  6.101136045823251E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.777777777777778,3.979555316948575E-003)
 Born           0   1181.27364734955     
 Born           1  3.613451094665097E-002
 Born           2  5.548811220943860E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.555555555555556,3.979555316948575E-003)
 Born           0   1077.93721178934     
 Born           1  3.308249003509539E-002
 Born           2  5.085172975334226E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.333333333333333,3.979555316948575E-003)
 Born           0   1009.69760798597     
 Born           1  3.081116512516307E-002
 Born           2  4.746431275261686E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.111111111111111,3.979555316948575E-003)
 Born           0   1022.38051131614     
 Born           1  3.029596695151855E-002
 Born           2  4.688811016979531E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (0.111111111111111,3.979555316948575E-003)
 Born           0   1630.91392332907     
 Born           1  4.235718059861784E-002
 Born           2  6.508794352256141E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (0.333333333333333,3.979555316948575E-003)
 Born           0   338.110150254631     
 Born           1  3.705874939627109E-003
 Born           2  4.510952537550212E-006
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (0.555555555555555,3.979555316948575E-003)
 Born           0   261.921417559884     
 Born           1  1.116161487421347E-002
 Born           2  1.643620898749029E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (0.777777777777778,3.979555316948575E-003)
 Born           0   265.764291655490     
 Born           1  1.160851384135499E-002
 Born           2  1.723902741657737E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (1.00000000000000,3.979555316948575E-003)
 Born           0   258.676551199505     
 Born           1  1.102078304455062E-002
 Born           2  1.642355479134968E-005
           0 start tbref e-loop
TBREF: GREF for energy:    1   -1.00000000    0.00397956
TBREF: GREF for energy:    2   -0.77777778    0.00397956
TBREF: GREF for energy:    3   -0.55555556    0.00397956
TBREF: GREF for energy:    4   -0.33333333    0.00397956
TBREF: GREF for energy:    5   -0.11111111    0.00397956
TBREF: GREF for energy:    6    0.11111111    0.00397956
TBREF: GREF for energy:    7    0.33333333    0.00397956
TBREF: GREF for energy:    8    0.55555556    0.00397956
TBREF: GREF for energy:    9    0.77777778    0.00397956
TBREF: GREF for energy:   10    1.00000000    0.00397956
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =  -1.000000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   2 ENERGY =  -0.777778   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.555556   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   4 ENERGY =  -0.333333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   5 ENERGY =  -0.111111   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   6 ENERGY =   0.111111   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   7 ENERGY =   0.333333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   8 ENERGY =   0.555556   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   9 ENERGY =   0.777778   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  10 ENERGY =   1.000000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1 (-1.00000000000000,3.979555316948575E-003)
 Born           0   1332.25218560244     
 Born           1  3.973673032943439E-002
 Born           2  6.101136045823251E-005
 energy           2 (-0.777777777777778,3.979555316948575E-003)
 Born           0   1181.27364734955     
 Born           1  3.613451094665097E-002
 Born           2  5.548811220943860E-005
 energy           3 (-0.555555555555556,3.979555316948575E-003)
 Born           0   1077.93721178934     
 Born           1  3.308249003509539E-002
 Born           2  5.085172975334226E-005
 energy           4 (-0.333333333333333,3.979555316948575E-003)
 Born           0   1009.69760798597     
 Born           1  3.081116512516307E-002
 Born           2  4.746431275261686E-005
 energy           5 (-0.111111111111111,3.979555316948575E-003)
 Born           0   1022.38051131614     
 Born           1  3.029596695151855E-002
 Born           2  4.688811016979531E-005
 energy           6 (0.111111111111111,3.979555316948575E-003)
 Born           0   1630.91392332907     
 Born           1  4.235718059861784E-002
 Born           2  6.508794352256141E-005
 energy           7 (0.333333333333333,3.979555316948575E-003)
 Born           0   338.110150254631     
 Born           1  3.705874939627109E-003
 Born           2  4.510952537550212E-006
 energy           8 (0.555555555555555,3.979555316948575E-003)
 Born           0   261.921417559884     
 Born           1  1.116161487421347E-002
 Born           2  1.643620898749029E-005
 energy           9 (0.777777777777778,3.979555316948575E-003)
 Born           0   265.764291655490     
 Born           1  1.160851384135499E-002
 Born           2  1.723902741657737E-005
 energy          10 (1.00000000000000,3.979555316948575E-003)
 Born           0   258.676551199505     
 Born           1  1.102078304455062E-002
 Born           2  1.642355479134968E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.90533101
          p =  1.79639605
          d =  7.99558645
          ns  -0.02977796
          -------------------
          TOT 10.66753554
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.6675355416028     
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :   1 OUT OF   1 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 10.667536
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =   -18.332464
 
                old E Fermi   1.0000000000 Delta E_F =  -0.50000000E-01
                new E FERMI   1.0500000000  DOS(E_F) =     1.699320
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1  -18.332464     0.000000
 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.    22.343768184  VAV INT.  -336.128282467  VMT ZERO    15.043491308
===============================================================================

 MIXSTR  0.000000000000000E+000
      rms-error for atom  1 :v+ + v- =  7.6489D+00
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.1337D-02
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  7.6491D+00
-------------------------------------------------------------------------------
                    mixing factor used :     0.00D+00
===============================================================================

================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.32056237 p =  -431.55767768

       valence  contribution :  s =    18.71236464 p =     0.97830251
                                d =     1.55001476
                                ns     -0.00976265
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1881.64732079
                                   band energy per atom :   21.2309192567

     coulomb  contribution :   0     54.84351557  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.21669522
     --------------------------------------------------------------------
     tot. coulomb contribution :     55.06021079

     ex.-cor. contribution :   0    -13.18313479  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.02779367
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -13.21092846

     eff. pot. contribution     :   -531.77796996
     total double counting contribution                 :   -489.92868763
                                   sum of band energies :   21.2309192567
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -2371.57600842
                                eV  :           -32267.18885534
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
