# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110121032
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1         (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7631.5503932191059     
 Born           1  0.81054576055927119     
 Born           2   1.5317196065614523E-003
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1         (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7631.5503932191059     
 Born           1  0.81054576055927119     
 Born           2   1.5317196065614523E-003
 atom:            2
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1         (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7417.3772472539140     
 Born           1  0.76604808783476719     
 Born           2   1.5076648569230240E-003
 atom:            2
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1         (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7417.3772472539140     
 Born           1  0.76604808783476719     
 Born           2   1.5076648569230240E-003
 atom:            3
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1         (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7631.5504209096243     
 Born           1  0.81054575915865446     
 Born           2   1.5317196005909129E-003
 atom:            3
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1         (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7631.5504209096243     
 Born           1  0.81054575915865446     
 Born           2   1.5317196005909129E-003
           0 start tbref e-loop
TBREF: GREF for energy:    1    0.22016627    0.00397956
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =   0.220166   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||
 ************ IE =   1 ENERGY =   0.220166   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1        (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7631.5503932191059     
 Born           1  0.81054576055927119     
 Born           2   1.5317196065614523E-003
 atom           1
 energy           1        (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7631.5503932191059     
 Born           1  0.81054576055927119     
 Born           2   1.5317196065614523E-003
 atom           2
 energy           1        (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7417.3772472539140     
 Born           1  0.76604808783476719     
 Born           2   1.5076648569230240E-003
 atom           2
 energy           1        (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7417.3772472539140     
 Born           1  0.76604808783476719     
 Born           2   1.5076648569230240E-003
 atom           3
 energy           1        (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7631.5504209096243     
 Born           1  0.81054575915865446     
 Born           2   1.5317196005909129E-003
 atom           3
 energy           1        (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7631.5504209096243     
 Born           1  0.81054575915865446     
 Born           2   1.5317196005909129E-003

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

   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.43406143  0.43406143    0.0000
          p =  0.78286406  0.78286406    0.0000
          d = 15.31491900 15.31491900    0.0000
          ns   0.01613264  0.01613264    0.0000
          ------------------------------------
          TOT 16.54797714 16.54797714    0.0000
                          33.09595427
   ===========================================
      2   s =  0.43845067  0.43845067    0.0000
          p =  0.78740471  0.78740471    0.0000
          d = 15.09630236 15.09630236    0.0000
          ns   0.01700561  0.01700561    0.0000
          ------------------------------------
          TOT 16.33916334 16.33916334    0.0000
                          32.67832668
   ===========================================
      3   s =  0.43406142  0.43406142    0.0000
          p =  0.78286406  0.78286406    0.0000
          d = 15.31491893 15.31491893    0.0000
          ns   0.01613264  0.01613264    0.0000
          ------------------------------------
          TOT 16.54797706 16.54797706    0.0000
                          33.09595411

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

 Sum of valence charges of atoms (local summation)   98.870235070388475     
===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell = 33.221384
       spin moment in wigner seitz cell = -0.125481
  =============================================================================
  Atom    2 charge in wigner seitz cell = 32.681400
       spin moment in wigner seitz cell = -0.003070
  =============================================================================
  Atom    3 charge in wigner seitz cell = 33.117776
       spin moment in wigner seitz cell = -0.021869

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =  -137.979440
                    TOTAL mag. moment in unit cell =    -0.150419

                old E Fermi   0.8081554207 Delta E_F =  -0.50000000E-01
                new E FERMI   0.8581554207  DOS(E_F) =    32.956745
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1  -45.778616     0.000000
                            2  -46.318600     0.000000
                            3  -45.882224     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. -3137.953333343  VMT ZERO    32.427235496
===============================================================================

 MIXSTR   0.0000000000000000     
      rms-error for atom  1 :v+ + v- =  2.1867D+01  ,  v+ - v- =  2.8292D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.5822D-01  ,  v+ - v- =  4.5142D-05
      rms-error for atom  2 :v+ + v- =  2.2102D+01  ,  v+ - v- =  1.8412D-04
      rms-error non spherical contribution for atom   2 :v+ + v- =  2.3635D-01  ,  v+ - v- =  3.2620D-06
      rms-error for atom  3 :v+ + v- =  2.1917D+01  ,  v+ - v- =  2.9896D-04
      rms-error non spherical contribution for atom   3 :v+ + v- =  2.5327D-01  ,  v+ - v- =  6.8705D-06
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  2.1964D+01
                                        v+ - v- =  1.6462D-03
-------------------------------------------------------------------------------
                    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 =    18.68052490 p =     0.17667651
                                d =     3.41663761
                                ns      0.00364355
     single particle energies  spin  up    
         core   contribution :  s = -7280.79942652 p = -3455.30961568
                                d =  -921.67747728 f =   -36.39495997
       valence  contribution :  s =    18.68052490 p =     0.17667651
                                d =     3.41663761
                                ns      0.00364355
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23343.80799375
                                   band energy per atom :   44.5549651513

     coulomb  contribution :   0    480.89351751  1      0.00000022
                               2      0.07840033  3      0.00000954
                               4     -0.42788277
     --------------------------------------------------------------------
     tot. coulomb contribution :    480.54404484

     ex.-cor. contribution :   0    -45.77317393  1     -0.00000007
                               2     -0.01905330  3     -0.00000634
                               4     -0.04625432
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -45.83848797

     eff. pot. contribution     :  -3602.46711739
     total double counting contribution                 :  -3167.76156052

   Total contribution of atom  1 =-26511.56955427
   ----------------------------------------------------------------------
   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 =    18.68151153 p =     0.17768633
                                d =     3.36863775
                                ns      0.00383809
     single particle energies  spin  up    
         core   contribution :  s = -7280.79402823 p = -3455.29667656
                                d =  -921.66674068 f =   -36.38743409
       valence  contribution :  s =    18.68151153 p =     0.17768633
                                d =     3.36863775
                                ns      0.00383809
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23343.82641171
                                   band energy per atom :   44.4633474095

     coulomb  contribution :   0    459.95985423  1      0.00000000
                               2      0.11249965  3      0.00000000
                               4     -0.45557106
     --------------------------------------------------------------------
     tot. coulomb contribution :    459.61678282

     ex.-cor. contribution :   0    -44.72406908  1     -0.00000000
                               2     -0.02792406  3     -0.00000000
                               4     -0.04999973
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -44.80199286

     eff. pot. contribution     :  -3532.66872722
     total double counting contribution                 :  -3117.85393727

   Total contribution of atom  2 =-26461.68034898
   ----------------------------------------------------------------------
   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 =    18.68052490 p =     0.17667651
                                d =     3.41663760
                                ns      0.00364355
     single particle energies  spin  up    
         core   contribution :  s = -7280.79942651 p = -3455.30961568
                                d =  -921.67747728 f =   -36.39495997
       valence  contribution :  s =    18.68052490 p =     0.17667651
                                d =     3.41663760
                                ns      0.00364355
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23343.80799375
                                   band energy per atom :   44.5549651161

     coulomb  contribution :   0    476.44188938  1      0.00000022
                               2      0.07840033  3      0.00000954
                               4     -0.42895086
     --------------------------------------------------------------------
     tot. coulomb contribution :    476.09134861

     ex.-cor. contribution :   0    -45.57511121  1     -0.00000007
                               2     -0.01909755  3     -0.00000636
                               4     -0.04630664
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -45.64052183

     eff. pot. contribution     :  -3585.45128920
     total double counting contribution                 :  -3155.00046242

   Total contribution of atom  3 =-26498.80845617
   ----------------------------------------------------------------------
                                   sum of band energies :  133.5732776769
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :           -79472.05835942
                                eV  :         -1081280.93162663
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
