# serial: JuKKR_v3.1-1736-gb72ea30_intel_20210416154101
 ==== 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   1228.25599789058     
 Born           1  3.619575245580207E-002
 Born           2  4.797504255781700E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1228.42834738343     
 Born           1  3.616632638577821E-002
 Born           2  4.792270852651995E-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   1230.67223787825     
 Born           1  5.952718241596845E-002
 Born           2  1.409770043463551E-004
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1230.84848296984     
 Born           1  5.945093201989830E-002
 Born           2  1.409025254803261E-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   1228.25599789058     
 Born           1  3.619575245580207E-002
 Born           2  4.797504255781700E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1228.42834738343     
 Born           1  3.616632638577821E-002
 Born           2  4.792270852651995E-005
 atom           1
 energy           1 (-0.500000000000000,3.139517581822905E-002)
 Born           0   1230.67223787825     
 Born           1  5.952718241596845E-002
 Born           2  1.409770043463551E-004
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1230.84848296984     
 Born           1  5.945093201989830E-002
 Born           2  1.409025254803261E-004
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.31169811  0.32250246    0.0108
          p =  0.36738932  0.41763704    0.0502
          d =  4.34849454  2.14781961   -2.2007
          f =  0.04901394  0.03417707   -0.0148
          ns  -0.00397456  0.00216848    0.0061
          ------------------------------------
          TOT  5.07262135  2.92430466   -2.1483
                           7.99692601
 
##############################################################################
 
 Sum of valence charges of atoms (local summation)   7.99692601372582     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   26.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  14 OUT OF  50 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 25.996926
       spin moment in wigner seitz cell = -2.148317
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.003074
                    TOTAL mag. moment in unit cell =    -2.148317
 
                old E Fermi   0.6990306825 Delta E_F =  -0.20027116E-03
                new E FERMI   0.6992309537  DOS(E_F) =    15.349121
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.003074    -0.018187
 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.   -20.266151574  VMT ZERO     0.771102492
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  5.1518D-03  ,  v+ - v- =  2.8169D-06
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.2319D-03  ,  v+ - v- =  2.2847D-06
-------------------------------------------------------------------------------

      ITERATION  14 average rms-error : v+ + v- =  8.0857D-03
                                        v+ - v- =  3.6270D-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 =  -576.57171625 p =  -159.94522457

       valence  contribution :  s =     0.10374134 p =     0.17156571
                                d =     2.37355425 f =     0.02718802
                                ns     -0.00377996
     single particle energies  spin  up    
         core   contribution :  s =  -576.30189065 p =  -159.21634610

       valence  contribution :  s =     0.12005424 p =     0.22484069
                                d =     1.24280292 f =     0.02084061
                                ns      0.00000238
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1467.75436739
                                   band energy per atom :    4.2808101872

     coulomb  contribution :   0   1067.01461301  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00065282  5      0.00000000
                               6      0.00010850
     --------------------------------------------------------------------
     tot. coulomb contribution :   1067.01406869

     ex.-cor. contribution :   0   -107.35299820  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00216328  5      0.00000000
                               6     -0.00137958
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -107.35221450

     eff. pot. contribution     :  -2033.03405507
     total double counting contribution                 :  -1073.37220088
                                   sum of band energies :    4.2808101872
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -2541.12656828
                                eV  :           -34574.05986268
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.699231 (Ry)
     E max =     0.699231 (Ry)        Temperature  =  1000.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  24             poles = 7
                       contour: N1 = 3, N2 =  11, N3 = 3
 
===============================================================================
