# serial: JuKKR_v3.1-1736-gb72ea30_intel_20210416154704
 ==== 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 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1227.42985754934     
 Born           1  3.442662605820729E-002
 Born           2  4.276652914696029E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1227.43202064898     
 Born           1  3.442562724412460E-002
 Born           2  4.276391060605426E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1227.44166252669     
 Born           1  3.442324475002344E-002
 Born           2  4.275867884565657E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1227.46346291691     
 Born           1  3.441909843321609E-002
 Born           2  4.275071209852291E-005
 atom:            1
 ==== 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
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1229.94575033013     
 Born           1  5.462928995200862E-002
 Born           2  1.320875165029884E-004
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1229.94796149855     
 Born           1  5.462049210230965E-002
 Born           2  1.320887799204335E-004
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1229.95781758631     
 Born           1  5.460620288374666E-002
 Born           2  1.320877028581616E-004
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1229.98010198665     
 Born           1  5.458883784125482E-002
 Born           2  1.320812352737207E-004
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.50000000    0.00303792
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    2   -0.50000000    0.01542886
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    3   -0.50000000    0.03546708
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    4   -0.50000000    0.05969333
 ==== 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   0.003038 KMESH =   4
 kkrmat k loop:          47           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 47,#of points= 47
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   2 ENERGY =  -0.500000   0.015429 KMESH =   1
 kkrmat k loop:         752           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 752,#of points= 752
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.500000   0.035467 KMESH =   2
 kkrmat k loop:         286           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 286,#of points= 286
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   4 ENERGY =  -0.500000   0.059693 KMESH =   3
 kkrmat k loop:         120           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 120,#of points= 120
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   1 ENERGY =  -0.500000   0.003038 KMESH =   4
 kkrmat k loop:          47           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 47,#of points= 47
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   2 ENERGY =  -0.500000   0.015429 KMESH =   1
 kkrmat k loop:         752           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 752,#of points= 752
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.500000   0.035467 KMESH =   2
 kkrmat k loop:         286           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 286,#of points= 286
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   4 ENERGY =  -0.500000   0.059693 KMESH =   3
 kkrmat k loop:         120           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 120,#of points= 120
 ==========================================
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 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1227.42985754934     
 Born           1  3.442662605820729E-002
 Born           2  4.276652914696029E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1227.43202064898     
 Born           1  3.442562724412460E-002
 Born           2  4.276391060605426E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1227.44166252669     
 Born           1  3.442324475002344E-002
 Born           2  4.275867884565657E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1227.46346291691     
 Born           1  3.441909843321609E-002
 Born           2  4.275071209852291E-005
 atom           1
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1229.94575033013     
 Born           1  5.462928995200862E-002
 Born           2  1.320875165029884E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1229.94796149855     
 Born           1  5.462049210230965E-002
 Born           2  1.320887799204335E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1229.95781758631     
 Born           1  5.460620288374666E-002
 Born           2  1.320877028581616E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1229.98010198665     
 Born           1  5.458883784125482E-002
 Born           2  1.320812352737207E-004
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.31067506  0.32221678    0.0115
          p =  0.35628673  0.40850909    0.0522
          d =  4.36497933  2.15387315   -2.2111
          f =  0.05028878  0.03552288   -0.0148
          ns  -0.00416680  0.00181514    0.0060
          ------------------------------------
          TOT  5.07806309  2.92193704   -2.1561
                           8.00000014
 
##############################################################################
 
 Sum of valence charges of atoms (local summation)   8.00000013740610     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   26.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  18 OUT OF  50 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 26.000000
       spin moment in wigner seitz cell = -2.156126
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =    -2.156126
 
                old E Fermi   0.7090437217 Delta E_F =   0.90712683E-08
                new E FERMI   0.7090437126  DOS(E_F) =    15.147378
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1    0.000000    -0.018075
 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.   -20.248228837  VMT ZERO     0.770420553
===============================================================================

 MIXSTR  5.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  9.5579D-09  ,  v+ - v- =  4.2520D-09
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.4998D-09  ,  v+ - v- =  2.1803D-09
-------------------------------------------------------------------------------

      ITERATION  18 average rms-error : v+ + v- =  9.6748D-09
                                        v+ - v- =  4.7785D-09
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =  -576.52139565 p =  -159.87949754

       valence  contribution :  s =     0.10416625 p =     0.16926427
                                d =     2.42016787 f =     0.02780686
                                ns     -0.00365961
     single particle energies  spin  up    
         core   contribution :  s =  -576.25063869 p =  -159.14810558

       valence  contribution :  s =     0.12102926 p =     0.22178476
                                d =     1.26414271 f =     0.02162816
                                ns     -0.00002617
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1467.45333312
                                   band energy per atom :    4.3463043529

     coulomb  contribution :   0   1067.16851484  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00061425  5     -0.00000000
                               6      0.00009272
     --------------------------------------------------------------------
     tot. coulomb contribution :   1067.16799331

     ex.-cor. contribution :   0   -107.35584969  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00219457  5     -0.00000000
                               6     -0.00118071
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -107.35483583

     eff. pot. contribution     :  -2033.48950314
     total double counting contribution                 :  -1073.67634565
                                   sum of band energies :    4.3463043529
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -2541.12967877
                                eV  :           -34574.10218343
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
