# serial: JuKKR_v3.1-1736-gb72ea30_intel_20210416153238
 ==== 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   1233.55309364216     
 Born           1  5.073408338926513E-002
 Born           2  8.024225383836546E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1233.71295927650     
 Born           1  5.069093114990273E-002
 Born           2  8.015908126533058E-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   1234.68427750931     
 Born           1  8.468054727179124E-002
 Born           2  2.501826806629764E-004
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1234.84892142318     
 Born           1  8.458107984946889E-002
 Born           2  2.496784471769203E-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   1233.55309364216     
 Born           1  5.073408338926513E-002
 Born           2  8.024225383836546E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1233.71295927650     
 Born           1  5.069093114990273E-002
 Born           2  8.015908126533058E-005
 atom           1
 energy           1 (-0.500000000000000,3.139517581822905E-002)
 Born           0   1234.68427750931     
 Born           1  8.468054727179124E-002
 Born           2  2.501826806629764E-004
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1234.84892142318     
 Born           1  8.458107984946889E-002
 Born           2  2.496784471769203E-004
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.31310389  0.32263496    0.0095
          p =  0.36278988  0.40183652    0.0390
          d =  4.34012259  2.16554177   -2.1746
          f =  0.04827913  0.03256315   -0.0157
          ns  -0.00613035 -0.00044544    0.0057
          ------------------------------------
          TOT  5.05816514  2.92213097   -2.1360
                           7.98029611
 
##############################################################################
 
 Sum of valence charges of atoms (local summation)   7.98029610875054     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   26.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  49 OUT OF  50 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 25.980296
       spin moment in wigner seitz cell = -2.136034
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  49 charge neutrality in unit cell =    -0.019704
                    TOTAL mag. moment in unit cell =    -2.136034
 
                old E Fermi   0.6495145322 Delta E_F =  -0.12520989E-02
                new E FERMI   0.6507666311  DOS(E_F) =    15.736689
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.019704    -0.017615
 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.   -20.158807813  VMT ZERO     0.767018192
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  4.6726D-02  ,  v+ - v- =  9.1240D-04
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.5058D-02  ,  v+ - v- =  2.3869D-04
-------------------------------------------------------------------------------

      ITERATION  49 average rms-error : v+ + v- =  6.4912D-02
                                        v+ - v- =  9.4310D-04
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =  -576.92989644 p =  -160.36021474

       valence  contribution :  s =     0.09670289 p =     0.15389364
                                d =     2.15964008 f =     0.02458245
                                ns     -0.00443715
     single particle energies  spin  up    
         core   contribution :  s =  -576.67229565 p =  -159.66424532

       valence  contribution :  s =     0.11207264 p =     0.19760190
                                d =     1.14519302 f =     0.01828161
                                ns     -0.00128496
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1469.72440602
                                   band energy per atom :    3.9022461284

     coulomb  contribution :   0   1068.76257169  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00095564  5      0.00000000
                               6      0.00009119
     --------------------------------------------------------------------
     tot. coulomb contribution :   1068.76170724

     ex.-cor. contribution :   0   -107.43203647  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00471907  5     -0.00000000
                               6     -0.00117207
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -107.42848946

     eff. pot. contribution     :  -2032.73403262
     total double counting contribution                 :  -1071.40081484
                                   sum of band energies :    3.9022461284
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -2541.12522086
                                eV  :           -34574.04152997
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.650767 (Ry)
     E max =     0.650767 (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
 
===============================================================================
