# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110121049
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1         (0.22016626584300000,9.94888829237143774E-004)
 Born           0   8377.4883125845099     
 Born           1  0.88839925363597594     
 Born           2   1.6733114952082520E-003
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1         (0.22016626584300000,9.94888829237143774E-004)
 Born           0   8377.4883125845099     
 Born           1  0.88839925363597594     
 Born           2   1.6733114952082520E-003
 atom:            2
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1         (0.22016626584300000,9.94888829237143774E-004)
 Born           0   8096.6669110332205     
 Born           1  0.83499888158528590     
 Born           2   1.6385174759636601E-003
 atom:            2
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1         (0.22016626584300000,9.94888829237143774E-004)
 Born           0   8096.6669110332205     
 Born           1  0.83499888158528590     
 Born           2   1.6385174759636601E-003
 atom:            3
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1         (0.22016626584300000,9.94888829237143774E-004)
 Born           0   8377.4883494348251     
 Born           1  0.88839925277425169     
 Born           2   1.6733114904379826E-003
 atom:            3
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1         (0.22016626584300000,9.94888829237143774E-004)
 Born           0   8377.4883494348251     
 Born           1  0.88839925277425169     
 Born           2   1.6733114904379826E-003
           0 start tbref e-loop
TBREF: GREF for energy:    1    0.22016627    0.00099489
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =   0.220166   0.000995 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||
 ************ IE =   1 ENERGY =   0.220166   0.000995 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1        (0.22016626584300000,9.94888829237143774E-004)
 Born           0   8377.4883125845099     
 Born           1  0.88839925363597594     
 Born           2   1.6733114952082520E-003
 atom           1
 energy           1        (0.22016626584300000,9.94888829237143774E-004)
 Born           0   8377.4883125845099     
 Born           1  0.88839925363597594     
 Born           2   1.6733114952082520E-003
 atom           2
 energy           1        (0.22016626584300000,9.94888829237143774E-004)
 Born           0   8096.6669110332205     
 Born           1  0.83499888158528590     
 Born           2   1.6385174759636601E-003
 atom           2
 energy           1        (0.22016626584300000,9.94888829237143774E-004)
 Born           0   8096.6669110332205     
 Born           1  0.83499888158528590     
 Born           2   1.6385174759636601E-003
 atom           3
 energy           1        (0.22016626584300000,9.94888829237143774E-004)
 Born           0   8377.4883494348251     
 Born           1  0.88839925277425169     
 Born           2   1.6733114904379826E-003
 atom           3
 energy           1        (0.22016626584300000,9.94888829237143774E-004)
 Born           0   8377.4883494348251     
 Born           1  0.88839925277425169     
 Born           2   1.6733114904379826E-003

##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################

   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.02128787  0.02128787    0.0000
          p =  0.04745607  0.04745607    0.0000
          d =211.65943392211.65943392    0.0000
          ns  -1.47529905 -1.47529905    0.0000
          ------------------------------------
          TOT210.25287880210.25287880    0.0000
                         420.50575761
   ===========================================
      2   s =  0.02251113  0.02251113    0.0000
          p =  0.04589573  0.04589573    0.0000
          d =197.49794319197.49794319    0.0000
          ns  -1.39143985 -1.39143985    0.0000
          ------------------------------------
          TOT196.17491020196.17491020    0.0000
                         392.34982039
   ===========================================
      3   s =  0.02128787  0.02128787    0.0000
          p =  0.04745606  0.04745606    0.0000
          d =211.65944005211.65944005    0.0000
          ns  -1.47529909 -1.47529909    0.0000
          ------------------------------------
          TOT210.25288489210.25288489    0.0000
                         420.50576977

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

 Sum of valence charges of atoms (local summation)   1233.3613477700139     
===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell =420.631383
       spin moment in wigner seitz cell = -0.125676
  =============================================================================
  Atom    2 charge in wigner seitz cell =392.352863
       spin moment in wigner seitz cell = -0.003040
  =============================================================================
  Atom    3 charge in wigner seitz cell =420.528564
       spin moment in wigner seitz cell = -0.022842

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =   996.512810
                    TOTAL mag. moment in unit cell =    -0.151558

                old E Fermi   0.8081554207 Delta E_F =   0.50000000E-01
                new E FERMI   0.7581554207  DOS(E_F) =   411.120449
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1  341.631383     0.000000
                            2  313.352863     0.000000
                            3  341.528564     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           0           1           1
 in espcb:           5           0           1           1
 in espcb:           6           1           1           1
 in espcb:           7           1           1           1
 in espcb:           8           1           1           1
 in espcb:           9           1           1           1
 in espcb:          10           2           1           1
 in espcb:          11           2           1           1
 in espcb:          12           3           1           1
 in espcb:           1           0           2           1
 in espcb:           2           0           2           1
 in espcb:           3           0           2           1
 in espcb:           4           0           2           1
 in espcb:           5           0           2           1
 in espcb:           6           1           2           1
 in espcb:           7           1           2           1
 in espcb:           8           1           2           1
 in espcb:           9           1           2           1
 in espcb:          10           2           2           1
 in espcb:          11           2           2           1
 in espcb:          12           3           2           1
 in espcb:           1           0           3           2
 in espcb:           2           0           3           2
 in espcb:           3           0           3           2
 in espcb:           4           0           3           2
 in espcb:           5           0           3           2
 in espcb:           6           1           3           2
 in espcb:           7           1           3           2
 in espcb:           8           1           3           2
 in espcb:           9           1           3           2
 in espcb:          10           2           3           2
 in espcb:          11           2           3           2
 in espcb:          12           3           3           2
 in espcb:           1           0           4           2
 in espcb:           2           0           4           2
 in espcb:           3           0           4           2
 in espcb:           4           0           4           2
 in espcb:           5           0           4           2
 in espcb:           6           1           4           2
 in espcb:           7           1           4           2
 in espcb:           8           1           4           2
 in espcb:           9           1           4           2
 in espcb:          10           2           4           2
 in espcb:          11           2           4           2
 in espcb:          12           3           4           2
 in espcb:           1           0           5           3
 in espcb:           2           0           5           3
 in espcb:           3           0           5           3
 in espcb:           4           0           5           3
 in espcb:           5           0           5           3
 in espcb:           6           1           5           3
 in espcb:           7           1           5           3
 in espcb:           8           1           5           3
 in espcb:           9           1           5           3
 in espcb:          10           2           5           3
 in espcb:          11           2           5           3
 in espcb:          12           3           5           3
 in espcb:           1           0           6           3
 in espcb:           2           0           6           3
 in espcb:           3           0           6           3
 in espcb:           4           0           6           3
 in espcb:           5           0           6           3
 in espcb:           6           1           6           3
 in espcb:           7           1           6           3
 in espcb:           8           1           6           3
 in espcb:           9           1           6           3
 in espcb:          10           2           6           3
 in espcb:          11           2           6           3
 in espcb:          12           3           6           3
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 ATOM=           1 LAMBDA_XC=   1.0000000000000000     
 ATOM=           2 LAMBDA_XC=   1.0000000000000000     
 ATOM=           3 LAMBDA_XC=   1.0000000000000000     
  VOL INT.    96.769067279  VAV INT. 21748.660739223  VMT ZERO  -224.748066204
===============================================================================

 MIXSTR   0.0000000000000000     
      rms-error for atom  1 :v+ + v- =  6.4549D+01  ,  v+ - v- =  1.2901D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.8451D+00  ,  v+ - v- =  4.0749D-04
      rms-error for atom  2 :v+ + v- =  4.9135D+01  ,  v+ - v- =  7.7114D-05
      rms-error non spherical contribution for atom   2 :v+ + v- =  4.4551D+00  ,  v+ - v- =  3.0247D-05
      rms-error for atom  3 :v+ + v- =  6.4484D+01  ,  v+ - v- =  1.4681D-04
      rms-error non spherical contribution for atom   3 :v+ + v- =  3.8469D+00  ,  v+ - v- =  6.0767D-05
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  5.9968D+01
                                        v+ - v- =  7.8793D-04
-------------------------------------------------------------------------------
                    mixing factor used :     0.00D+00
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79942652 p = -3455.30961568
                                d =  -921.67747728 f =   -36.39495997
       valence  contribution :  s =  -134.21800591 p =     0.01259592
                                d =    46.47766288
                                ns     -0.32364714
     single particle energies  spin  up    
         core   contribution :  s = -7280.79942652 p = -3455.30961568
                                d =  -921.67747728 f =   -36.39495997
       valence  contribution :  s =  -134.21800591 p =     0.01259592
                                d =    46.47766288
                                ns     -0.32364714
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23564.46574739
                                   band energy per atom : -176.1027884908

     coulomb  contribution :   0 101205.77856688  1      0.06054907
                               2      6.55585849  3      0.00933730
                               4    383.85812970
     --------------------------------------------------------------------
     tot. coulomb contribution : 101596.26244145

     ex.-cor. contribution :   0  -1312.73911485  1     -0.00289117
                               2     -0.26296436  3     -0.00124705
                               4   -100.61696844
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :  -1413.62318587

     eff. pot. contribution     : -47663.49048897
     total double counting contribution                 :  52519.14876661

   Total contribution of atom  1 = 28954.68301922
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79402823 p = -3455.29667656
                                d =  -921.66674068 f =   -36.38743409
       valence  contribution :  s =  -134.21774109 p =     0.01225499
                                d =    43.37015290
                                ns     -0.30525896
     single particle energies  spin  up    
         core   contribution :  s = -7280.79402823 p = -3455.29667656
                                d =  -921.66674068 f =   -36.38743409
       valence  contribution :  s =  -134.21774109 p =     0.01225499
                                d =    43.37015290
                                ns     -0.30525896
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23570.57094345
                                   band energy per atom : -182.2811843268

     coulomb  contribution :   0  87909.33826606  1      0.00000000
                               2      2.12972034  3      0.00000000
                               4    334.55493019
     --------------------------------------------------------------------
     tot. coulomb contribution :  88246.02291659

     ex.-cor. contribution :   0  -1196.75346037  1     -0.00000000
                               2     -0.09711388  3     -0.00000000
                               4    -91.51277264
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :  -1288.36334688

     eff. pot. contribution     : -44419.94118633
     total double counting contribution                 :  42537.71838337

   Total contribution of atom  2 = 18967.14743992
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79942651 p = -3455.30961568
                                d =  -921.67747728 f =   -36.39495997
       valence  contribution :  s =  -134.21800591 p =     0.01259592
                                d =    46.47766423
                                ns     -0.32364714
     single particle energies  spin  up    
         core   contribution :  s = -7280.79942651 p = -3455.30961568
                                d =  -921.67747728 f =   -36.39495997
       valence  contribution :  s =  -134.21800591 p =     0.01259592
                                d =    46.47766423
                                ns     -0.32364714
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23564.46574469
                                   band energy per atom : -176.1027858221

     coulomb  contribution :   0 101148.45351680  1      0.06054868
                               2      6.55584659  3      0.00933723
                               4    383.95599686
     --------------------------------------------------------------------
     tot. coulomb contribution : 101539.03524616

     ex.-cor. contribution :   0  -1312.26974504  1     -0.00289212
                               2     -0.26302677  3     -0.00124719
                               4   -100.65603415
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :  -1413.19294527

     eff. pot. contribution     : -47646.54942109
     total double counting contribution                 :  52479.29287981

   Total contribution of atom  3 = 28914.82713512
   ----------------------------------------------------------------------
                                   sum of band energies : -534.4867586397
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            76836.65759426
                                eV  :          1045424.19589601
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
