# 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   1233.33364394991     
 Born           1  4.959790540919818E-002
 Born           2  7.882855772172671E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1233.49399443251     
 Born           1  4.955575410016693E-002
 Born           2  7.874679048232610E-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   1234.51819170018     
 Born           1  8.286074524075901E-002
 Born           2  2.417778075834276E-004
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1234.68324328284     
 Born           1  8.276343083983213E-002
 Born           2  2.412858813249642E-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   1233.33364394991     
 Born           1  4.959790540919818E-002
 Born           2  7.882855772172671E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1233.49399443251     
 Born           1  4.955575410016693E-002
 Born           2  7.874679048232610E-005
 atom           1
 energy           1 (-0.500000000000000,3.139517581822905E-002)
 Born           0   1234.51819170018     
 Born           1  8.286074524075901E-002
 Born           2  2.417778075834276E-004
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1234.68324328284     
 Born           1  8.276343083983213E-002
 Born           2  2.412858813249642E-004
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.31291976  0.32287318    0.0100
          p =  0.36253573  0.40179101    0.0393
          d =  4.34205192  2.15860268   -2.1834
          f =  0.04826705  0.03258652   -0.0157
          ns  -0.00605448 -0.00033250    0.0057
          ------------------------------------
          TOT  5.05971999  2.91552089   -2.1442
                           7.97524087
 
##############################################################################
 
 Sum of valence charges of atoms (local summation)   7.97524087360095     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   26.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell = 25.975241
       spin moment in wigner seitz cell = -2.144199
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  50 charge neutrality in unit cell =    -0.024759
                    TOTAL mag. moment in unit cell =    -2.144199
 
                old E Fermi   0.6507666311 Delta E_F =  -0.15779670E-02
                new E FERMI   0.6523445981  DOS(E_F) =    15.690522
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.024759    -0.017638
 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.   -20.163592442  VMT ZERO     0.767200241
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  4.4916D-02  ,  v+ - v- =  5.2431D-04
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.3705D-02  ,  v+ - v- =  1.4322D-04
-------------------------------------------------------------------------------

      ITERATION  50 average rms-error : v+ + v- =  6.2671D-02
                                        v+ - v- =  5.4352D-04
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           3
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          18
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          26
 POT_NS_CUTOFF INFO: cutting ns component          27
 POT_NS_CUTOFF INFO: cutting ns component          28
 POT_NS_CUTOFF INFO: cutting ns component          29
 POT_NS_CUTOFF INFO: cutting ns component          30
 POT_NS_CUTOFF INFO: cutting ns component          31
 POT_NS_CUTOFF INFO: cutting ns component          32
 POT_NS_CUTOFF INFO: cutting ns component          33
 POT_NS_CUTOFF INFO: cutting ns component          34
 POT_NS_CUTOFF INFO: cutting ns component          35
 POT_NS_CUTOFF INFO: cutting ns component          36
 POT_NS_CUTOFF INFO: cutting ns component          37
 POT_NS_CUTOFF INFO: cutting ns component          38
 POT_NS_CUTOFF INFO: cutting ns component          39
 POT_NS_CUTOFF INFO: cutting ns component          40
 POT_NS_CUTOFF INFO: cutting ns component          41
 POT_NS_CUTOFF INFO: cutting ns component          42
 POT_NS_CUTOFF INFO: cutting ns component          44
 POT_NS_CUTOFF INFO: cutting ns component          45
 POT_NS_CUTOFF INFO: cutting ns component          46
 POT_NS_CUTOFF INFO: cutting ns component          48
 POT_NS_CUTOFF INFO: cutting ns component          49
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           3
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          18
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          26
 POT_NS_CUTOFF INFO: cutting ns component          27
 POT_NS_CUTOFF INFO: cutting ns component          28
 POT_NS_CUTOFF INFO: cutting ns component          29
 POT_NS_CUTOFF INFO: cutting ns component          30
 POT_NS_CUTOFF INFO: cutting ns component          31
 POT_NS_CUTOFF INFO: cutting ns component          32
 POT_NS_CUTOFF INFO: cutting ns component          33
 POT_NS_CUTOFF INFO: cutting ns component          34
 POT_NS_CUTOFF INFO: cutting ns component          35
 POT_NS_CUTOFF INFO: cutting ns component          36
 POT_NS_CUTOFF INFO: cutting ns component          37
 POT_NS_CUTOFF INFO: cutting ns component          38
 POT_NS_CUTOFF INFO: cutting ns component          39
 POT_NS_CUTOFF INFO: cutting ns component          40
 POT_NS_CUTOFF INFO: cutting ns component          41
 POT_NS_CUTOFF INFO: cutting ns component          42
 POT_NS_CUTOFF INFO: cutting ns component          44
 POT_NS_CUTOFF INFO: cutting ns component          45
 POT_NS_CUTOFF INFO: cutting ns component          46
 POT_NS_CUTOFF INFO: cutting ns component          48
 POT_NS_CUTOFF INFO: cutting ns component          49
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =  -576.91435410 p =  -160.34318651

       valence  contribution :  s =     0.09872741 p =     0.15424096
                                d =     2.16626408 f =     0.02463459
                                ns     -0.00440728
     single particle energies  spin  up    
         core   contribution :  s =  -576.65154102 p =  -159.63318643

       valence  contribution :  s =     0.11443904 p =     0.19840430
                                d =     1.14806283 f =     0.01838356
                                ns     -0.00124068
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1469.62475927
                                   band energy per atom :    3.9175088035

     coulomb  contribution :   0   1068.66480301  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4     -0.00094538  5      0.00000000
                               6      0.00009191
     --------------------------------------------------------------------
     tot. coulomb contribution :   1068.66394953

     ex.-cor. contribution :   0   -107.42814525  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00462940  5      0.00000000
                               6     -0.00118060
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -107.42469644

     eff. pot. contribution     :  -2032.73994886
     total double counting contribution                 :  -1071.50069577
                                   sum of band energies :    3.9175088035
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -2541.12545503
                                eV  :           -34574.04471611
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
