# serial: JuKKR_v3.1-1736-gb72ea30_intel_20210416153649
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
 atom:            1
 ==== 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
Task 2 treats points 5 to 6,#of points= 2
Task 3 treats points 7 to 8,#of points= 2
Task 4 treats points 9 to 10,#of points= 2
Task 5 treats points 11 to 12,#of points= 2
Task 6 treats points 13 to 14,#of points= 2
Task 7 treats points 15 to 16,#of points= 2
Task 8 treats points 17 to 18,#of points= 2
Task 9 treats points 19 to 20,#of points= 2
Task 10 treats points 21 to 22,#of points= 2
Task 11 treats points 23 to 24,#of points= 2
 ==========================================
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822905E-002)
 Born           0   1228.68514843386     
 Born           1  3.723611446274137E-002
 Born           2  5.052391863417021E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1228.85649401829     
 Born           1  3.720589398924567E-002
 Born           2  5.046954158768658E-005
 atom:            1
 ==== 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
Task 2 treats points 5 to 6,#of points= 2
Task 3 treats points 7 to 8,#of points= 2
Task 4 treats points 9 to 10,#of points= 2
Task 5 treats points 11 to 12,#of points= 2
Task 6 treats points 13 to 14,#of points= 2
Task 7 treats points 15 to 16,#of points= 2
Task 8 treats points 17 to 18,#of points= 2
Task 9 treats points 19 to 20,#of points= 2
Task 10 treats points 21 to 22,#of points= 2
Task 11 treats points 23 to 24,#of points= 2
 ==========================================
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822905E-002)
 Born           0   1231.01100716242     
 Born           1  6.154058024224695E-002
 Born           2  1.471305613380604E-004
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1231.18628143284     
 Born           1  6.146484640757881E-002
 Born           2  1.467816224304502E-004
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.50000000    0.03139518
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    2   -0.50000000    0.13928444
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =  -0.500000   0.031395 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   2 ENERGY =  -0.500000   0.139284 KMESH =   3
 kkrmat k loop:          10           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 10,#of points= 10
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =   1 ENERGY =  -0.500000   0.031395 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   2 ENERGY =  -0.500000   0.139284 KMESH =   3
 kkrmat k loop:          10           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 10,#of points= 10
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
 atom           1
 energy           1 (-0.500000000000000,3.139517581822905E-002)
 Born           0   1228.68514843386     
 Born           1  3.723611446274137E-002
 Born           2  5.052391863417021E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1228.85649401829     
 Born           1  3.720589398924567E-002
 Born           2  5.046954158768658E-005
 atom           1
 energy           1 (-0.500000000000000,3.139517581822905E-002)
 Born           0   1231.01100716242     
 Born           1  6.154058024224695E-002
 Born           2  1.471305613380604E-004
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1231.18628143284     
 Born           1  6.146484640757881E-002
 Born           2  1.467816224304502E-004
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.31191985  0.32270268    0.0108
          p =  0.36733690  0.41718371    0.0498
          d =  4.34705548  2.14817617   -2.1989
          f =  0.04898840  0.03409253   -0.0149
          ns  -0.00415934  0.00195585    0.0061
          ------------------------------------
          TOT  5.07114128  2.92411094   -2.1470
                           7.99525222
 
##############################################################################
 
 Sum of valence charges of atoms (local summation)   7.99525222085237     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   26.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell = 25.995252
       spin moment in wigner seitz cell = -2.147030
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  50 charge neutrality in unit cell =    -0.004748
                    TOTAL mag. moment in unit cell =    -2.147030
 
                old E Fermi   0.6954674186 Delta E_F =  -0.30900028E-03
                new E FERMI   0.6957764189  DOS(E_F) =    15.364967
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.004748    -0.018158
 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
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
  VOL INT.    26.282046536  VAV INT.   -20.263246876  VMT ZERO     0.770991972
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  7.9326D-03  ,  v+ - v- =  4.3729D-06
      rms-error non spherical contribution for atom   1 :v+ + v- =  9.5383D-03  ,  v+ - v- =  3.4896D-06
-------------------------------------------------------------------------------

      ITERATION  50 average rms-error : v+ + v- =  1.2406D-02
                                        v+ - v- =  5.5946D-06
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =  -576.59569760 p =  -159.97153120

       valence  contribution :  s =     0.10339699 p =     0.17036527
                                d =     2.35752236 f =     0.02701322
                                ns     -0.00384788
     single particle energies  spin  up    
         core   contribution :  s =  -576.32609503 p =  -159.24325043

       valence  contribution :  s =     0.11967894 p =     0.22322232
                                d =     1.23558043 f =     0.02067562
                                ns     -0.00011314
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1467.88308014
                                   band energy per atom :    4.2534941304

     coulomb  contribution :   0   1067.03696877  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4     -0.00068241  5      0.00000000
                               6      0.00010750
     --------------------------------------------------------------------
     tot. coulomb contribution :   1067.03639387

     ex.-cor. contribution :   0   -107.35401898  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00238569  5     -0.00000000
                               6     -0.00136697
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -107.35300026

     eff. pot. contribution     :  -2032.92691293
     total double counting contribution                 :  -1073.24351933
                                   sum of band energies :    4.2534941304
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -2541.12659947
                                eV  :           -34574.06028701
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
