# serial: JuKKR_v3.1-1679-g1fae947_intel_20201217202052
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2,#of points= 2
Task 1 treats points 3 to 4,#of points= 2
 ==========================================
 atom:            1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
Task 1 treats points 2 to 2,#of points= 1
Task 2 treats points 3 to 3,#of points= 1
Task 3 treats points 4 to 4,#of points= 1
Task 4 treats points 5 to 5,#of points= 1
Task 5 treats points 6 to 6,#of points= 1
Task 6 treats points 7 to 7,#of points= 1
Task 7 treats points 8 to 8,#of points= 1
Task 8 treats points 9 to 9,#of points= 1
Task 9 treats points 10 to 10,#of points= 1
Task 10 treats points 11 to 11,#of points= 1
Task 11 treats points 12 to 12,#of points= 1
Task 12 treats points 13 to 13,#of points= 1
Task 13 treats points 14 to 14,#of points= 1
Task 14 treats points 15 to 15,#of points= 1
Task 15 treats points 16 to 16,#of points= 1
Task 16 treats points 17 to 17,#of points= 1
Task 17 treats points 18 to 18,#of points= 1
Task 18 treats points 19 to 19,#of points= 1
Task 19 treats points 20 to 20,#of points= 1
Task 20 treats points 21 to 21,#of points= 1
Task 21 treats points 22 to 22,#of points= 1
Task 22 treats points 23 to 23,#of points= 1
Task 23 treats points 24 to 24,#of points= 1
 ==========================================
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.400000000000000,1.614609042080352E-002)
 Born           0   967.635357331574     
 Born           1  2.547637962103481E-002
 Born           2  4.283997691341139E-005
 atom:            1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
Task 1 treats points 2 to 2,#of points= 1
Task 2 treats points 3 to 3,#of points= 1
Task 3 treats points 4 to 4,#of points= 1
Task 4 treats points 5 to 5,#of points= 1
Task 5 treats points 6 to 6,#of points= 1
Task 6 treats points 7 to 7,#of points= 1
Task 7 treats points 8 to 8,#of points= 1
Task 8 treats points 9 to 9,#of points= 1
Task 9 treats points 10 to 10,#of points= 1
Task 10 treats points 11 to 11,#of points= 1
Task 11 treats points 12 to 12,#of points= 1
Task 12 treats points 13 to 13,#of points= 1
Task 13 treats points 14 to 14,#of points= 1
Task 14 treats points 15 to 15,#of points= 1
Task 15 treats points 16 to 16,#of points= 1
Task 16 treats points 17 to 17,#of points= 1
Task 17 treats points 18 to 18,#of points= 1
Task 18 treats points 19 to 19,#of points= 1
Task 19 treats points 20 to 20,#of points= 1
Task 20 treats points 21 to 21,#of points= 1
Task 21 treats points 22 to 22,#of points= 1
Task 22 treats points 23 to 23,#of points= 1
Task 23 treats points 24 to 24,#of points= 1
 ==========================================
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.400000000000000,1.614609042080352E-002)
 Born           0   967.635357331574     
 Born           1  2.547637962103481E-002
 Born           2  4.283997691341139E-005
 atom:            2
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
Task 1 treats points 2 to 2,#of points= 1
Task 2 treats points 3 to 3,#of points= 1
Task 3 treats points 4 to 4,#of points= 1
Task 4 treats points 5 to 5,#of points= 1
Task 5 treats points 6 to 6,#of points= 1
Task 6 treats points 7 to 7,#of points= 1
Task 7 treats points 8 to 8,#of points= 1
Task 8 treats points 9 to 9,#of points= 1
Task 9 treats points 10 to 10,#of points= 1
Task 10 treats points 11 to 11,#of points= 1
Task 11 treats points 12 to 12,#of points= 1
Task 12 treats points 13 to 13,#of points= 1
Task 13 treats points 14 to 14,#of points= 1
Task 14 treats points 15 to 15,#of points= 1
Task 15 treats points 16 to 16,#of points= 1
Task 16 treats points 17 to 17,#of points= 1
Task 17 treats points 18 to 18,#of points= 1
Task 18 treats points 19 to 19,#of points= 1
Task 19 treats points 20 to 20,#of points= 1
Task 20 treats points 21 to 21,#of points= 1
Task 21 treats points 22 to 22,#of points= 1
Task 22 treats points 23 to 23,#of points= 1
Task 23 treats points 24 to 24,#of points= 1
 ==========================================
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1  (-0.400000000000000,1.614609042080352E-002)
 Born           0   967.635357331574     
 Born           1  2.547637962103205E-002
 Born           2  4.283997690434452E-005
 atom:            2
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
Task 1 treats points 2 to 2,#of points= 1
Task 2 treats points 3 to 3,#of points= 1
Task 3 treats points 4 to 4,#of points= 1
Task 4 treats points 5 to 5,#of points= 1
Task 5 treats points 6 to 6,#of points= 1
Task 6 treats points 7 to 7,#of points= 1
Task 7 treats points 8 to 8,#of points= 1
Task 8 treats points 9 to 9,#of points= 1
Task 9 treats points 10 to 10,#of points= 1
Task 10 treats points 11 to 11,#of points= 1
Task 11 treats points 12 to 12,#of points= 1
Task 12 treats points 13 to 13,#of points= 1
Task 13 treats points 14 to 14,#of points= 1
Task 14 treats points 15 to 15,#of points= 1
Task 15 treats points 16 to 16,#of points= 1
Task 16 treats points 17 to 17,#of points= 1
Task 17 treats points 18 to 18,#of points= 1
Task 18 treats points 19 to 19,#of points= 1
Task 19 treats points 20 to 20,#of points= 1
Task 20 treats points 21 to 21,#of points= 1
Task 21 treats points 22 to 22,#of points= 1
Task 22 treats points 23 to 23,#of points= 1
Task 23 treats points 24 to 24,#of points= 1
 ==========================================
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1  (-0.400000000000000,1.614609042080352E-002)
 Born           0   967.635357331574     
 Born           1  2.547637962103205E-002
 Born           2  4.283997690434452E-005
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.40000000    0.01614609
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
Task 1 treats points 2 to 1,#of points= 0
 ==========================================
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =  -0.400000   0.016146 KMESH =   4
 kkrmat k loop:           8           2
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   1 ENERGY =  -0.400000   0.016146 KMESH =   4
 kkrmat k loop:           8           2
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2,#of points= 2
Task 1 treats points 3 to 4,#of points= 2
 ==========================================
 atom           1
 energy           1 (-0.400000000000000,1.614609042080352E-002)
 Born           0   967.635357331574     
 Born           1  2.547637962103481E-002
 Born           2  4.283997691341139E-005
 atom           1
 energy           1 (-0.400000000000000,1.614609042080352E-002)
 Born           0   967.635357331574     
 Born           1  2.547637962103481E-002
 Born           2  4.283997691341139E-005
 atom           2
 energy           1 (-0.400000000000000,1.614609042080352E-002)
 Born           0   967.635357331574     
 Born           1  2.547637962103205E-002
 Born           2  4.283997690434452E-005
 atom           2
 energy           1 (-0.400000000000000,1.614609042080352E-002)
 Born           0   967.635357331574     
 Born           1  2.547637962103205E-002
 Born           2  4.283997690434452E-005
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.35293194  0.35293194    0.0000
          p =  0.37915544  0.37915544    0.0000
          d =  4.76777809  4.76777809    0.0000
          ns  -0.00143607 -0.00143607    0.0000
          ------------------------------------
          TOT  5.49842940  5.49842940    0.0000
                          10.99685881
   ===========================================
      2   s =  0.35293194  0.35293194    0.0000
          p =  0.37915544  0.37915544    0.0000
          d =  4.76777809  4.76777809    0.0000
          ns  -0.00143607 -0.00143607    0.0000
          ------------------------------------
          TOT  5.49842940  5.49842940    0.0000
                          10.99685881
   ===========================================
      3   s =  0.35293194  0.35293194    0.0000
          p =  0.37915544  0.37915544    0.0000
          d =  4.76777809  4.76777809    0.0000
          ns  -0.00143607 -0.00143607    0.0000
          ------------------------------------
          TOT  5.49842940  5.49842940    0.0000
                          10.99685881
   ===========================================
      4   s =  0.35293194  0.35293194    0.0000
          p =  0.37915544  0.37915544    0.0000
          d =  4.76777809  4.76777809    0.0000
          ns  -0.00143607 -0.00143607    0.0000
          ------------------------------------
          TOT  5.49842940  5.49842940    0.0000
                          10.99685881
 
##############################################################################
 
 Sum of valence charges of atoms (local summation)   43.9874352347574     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
    nuclear charge   29.000000         core charge =    18.000000
    nuclear charge   29.000000         core charge =    18.000000
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  50 OUT OF  50 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.996859
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    2 charge in wigner seitz cell = 28.996859
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    3 charge in wigner seitz cell = 28.996859
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    4 charge in wigner seitz cell = 28.996859
       spin moment in wigner seitz cell =  0.000000
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  50 charge neutrality in unit cell =    -0.012565
                    TOTAL mag. moment in unit cell =     0.000000
 
                old E Fermi   0.6221261111 Delta E_F =  -0.69499118E-03
                new E FERMI   0.6228211023  DOS(E_F) =     4.519757
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.003141    -0.007738
                            2   -0.003141    -0.007738
                            3   -0.003141    -0.007738
                            4   -0.003141    -0.007738
 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
 in espcb:           1           0           2           1
 in espcb:           2           0           2           1
 in espcb:           3           0           2           1
 in espcb:           4           1           2           1
 in espcb:           5           1           2           1
 in espcb:           1           0           3           2
 in espcb:           2           0           3           2
 in espcb:           3           0           3           2
 in espcb:           4           1           3           2
 in espcb:           5           1           3           2
 in espcb:           1           0           4           2
 in espcb:           2           0           4           2
 in espcb:           3           0           4           2
 in espcb:           4           1           4           2
 in espcb:           5           1           4           2
 in espcb:           1           0           5           3
 in espcb:           2           0           5           3
 in espcb:           3           0           5           3
 in espcb:           4           1           5           3
 in espcb:           5           1           5           3
 in espcb:           1           0           6           3
 in espcb:           2           0           6           3
 in espcb:           3           0           6           3
 in espcb:           4           1           6           3
 in espcb:           5           1           6           3
 in espcb:           1           0           7           4
 in espcb:           2           0           7           4
 in espcb:           3           0           7           4
 in espcb:           4           1           7           4
 in espcb:           5           1           7           4
 in espcb:           1           0           8           4
 in espcb:           2           0           8           4
 in espcb:           3           0           8           4
 in espcb:           4           1           8           4
 in espcb:           5           1           8           4
  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
 Including cutoff of vxc for small density
  VOL INT.    89.375072738  VAV INT.   -64.199314037  VMT ZERO     0.718313419
===============================================================================

 MIXSTR  5.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  8.6151D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.3152D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  2 :v+ + v- =  8.6151D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   2 :v+ + v- =  6.3152D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  3 :v+ + v- =  8.6151D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   3 :v+ + v- =  6.3152D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  4 :v+ + v- =  8.6151D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   4 :v+ + v- =  6.3152D-03  ,  v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------

      ITERATION  50 average rms-error : v+ + v- =  1.0682D-02
                                        v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =  -733.20207953 p =  -213.22577336

       valence  contribution :  s =     0.07555424 p =     0.13552129
                                d =     1.95777890
                                ns     -0.00048455
     single particle energies  spin  up    
         core   contribution :  s =  -733.20207953 p =  -213.22577336

       valence  contribution :  s =     0.07555424 p =     0.13552129
                                d =     1.95777890
                                ns     -0.00048455
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1888.51896599
                                   band energy per atom :    4.3367397833

     coulomb  contribution :   0   1423.01492359  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00028292
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.01464067

     ex.-cor. contribution :   0   -130.07464032  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00143885
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07320147

     eff. pot. contribution     :  -2709.29862502
     total double counting contribution                 :  -1416.35718582

   Total contribution of atom  1 = -3304.87615181
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =  -733.20207953 p =  -213.22577336

       valence  contribution :  s =     0.07555424 p =     0.13552129
                                d =     1.95777890
                                ns     -0.00048455
     single particle energies  spin  up    
         core   contribution :  s =  -733.20207953 p =  -213.22577336

       valence  contribution :  s =     0.07555424 p =     0.13552129
                                d =     1.95777890
                                ns     -0.00048455
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1888.51896599
                                   band energy per atom :    4.3367397833

     coulomb  contribution :   0   1423.01492359  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00028292
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.01464067

     ex.-cor. contribution :   0   -130.07464032  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00143885
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07320147

     eff. pot. contribution     :  -2709.29862502
     total double counting contribution                 :  -1416.35718582

   Total contribution of atom  2 = -3304.87615181
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =  -733.20207953 p =  -213.22577336

       valence  contribution :  s =     0.07555424 p =     0.13552129
                                d =     1.95777890
                                ns     -0.00048455
     single particle energies  spin  up    
         core   contribution :  s =  -733.20207953 p =  -213.22577336

       valence  contribution :  s =     0.07555424 p =     0.13552129
                                d =     1.95777890
                                ns     -0.00048455
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1888.51896599
                                   band energy per atom :    4.3367397833

     coulomb  contribution :   0   1423.01492359  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00028292
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.01464067

     ex.-cor. contribution :   0   -130.07464032  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00143885
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07320147

     eff. pot. contribution     :  -2709.29862502
     total double counting contribution                 :  -1416.35718582

   Total contribution of atom  3 = -3304.87615181
   ----------------------------------------------------------------------
   Total energies atom   4
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =  -733.20207953 p =  -213.22577336

       valence  contribution :  s =     0.07555424 p =     0.13552129
                                d =     1.95777890
                                ns     -0.00048455
     single particle energies  spin  up    
         core   contribution :  s =  -733.20207953 p =  -213.22577336

       valence  contribution :  s =     0.07555424 p =     0.13552129
                                d =     1.95777890
                                ns     -0.00048455
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1888.51896599
                                   band energy per atom :    4.3367397833

     coulomb  contribution :   0   1423.01492359  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00028292
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.01464067

     ex.-cor. contribution :   0   -130.07464032  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00143885
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07320147

     eff. pot. contribution     :  -2709.29862502
     total double counting contribution                 :  -1416.35718582

   Total contribution of atom  4 = -3304.87615181
   ----------------------------------------------------------------------
                                   sum of band energies :   17.3469591330
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :           -13219.50460725
                                eV  :          -179861.93578528
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
