# 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   1228.23185764182     
 Born           1  3.613797057055931E-002
 Born           2  4.783252416097510E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1228.40426361187     
 Born           1  3.610858736154168E-002
 Born           2  4.778030316829722E-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   1230.65311658295     
 Born           1  5.941324326245474E-002
 Born           2  1.409087620142206E-004
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1230.82941631928     
 Born           1  5.933695007037453E-002
 Born           2  1.408343336926064E-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   1228.23185764182     
 Born           1  3.613797057055931E-002
 Born           2  4.783252416097510E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1228.40426361187     
 Born           1  3.610858736154168E-002
 Born           2  4.778030316829722E-005
 atom           1
 energy           1 (-0.500000000000000,3.139517581822905E-002)
 Born           0   1230.65311658295     
 Born           1  5.941324326245474E-002
 Born           2  1.409087620142206E-004
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1230.82941631928     
 Born           1  5.933695007037453E-002
 Born           2  1.408343336926064E-004
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.31168553  0.32249104    0.0108
          p =  0.36739202  0.41766164    0.0503
          d =  4.34857644  2.14779929   -2.2008
          f =  0.04901537  0.03418182   -0.0148
          ns  -0.00396413  0.00218049    0.0061
          ------------------------------------
          TOT  5.07270523  2.92431428   -2.1484
                           7.99701951
 
##############################################################################
 
 Sum of valence charges of atoms (local summation)   7.99701951402922     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   26.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  15 OUT OF  50 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 25.997020
       spin moment in wigner seitz cell = -2.148391
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.002980
                    TOTAL mag. moment in unit cell =    -2.148391
 
                old E Fermi   0.6992309537 Delta E_F =  -0.19419089E-03
                new E FERMI   0.6994251446  DOS(E_F) =    15.348228
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.002980    -0.018188
 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.   -20.266311325  VMT ZERO     0.771108570
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  4.9956D-03  ,  v+ - v- =  2.7304D-06
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.0453D-03  ,  v+ - v- =  2.2167D-06
-------------------------------------------------------------------------------

      ITERATION  15 average rms-error : v+ + v- =  7.8423D-03
                                        v+ - v- =  3.5169D-06
-------------------------------------------------------------------------------
                    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 =  -576.57038849 p =  -159.94376082

       valence  contribution :  s =     0.10376069 p =     0.17163309
                                d =     2.37445603 f =     0.02719785
                                ns     -0.00377609
     single particle energies  spin  up    
         core   contribution :  s =  -576.30055019 p =  -159.21484829

       valence  contribution :  s =     0.12007533 p =     0.22493123
                                d =     1.24320878 f =     0.02084990
                                ns      0.00000894
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1467.74720205
                                   band energy per atom :    4.2823457417

     coulomb  contribution :   0   1067.01341474  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00065114  5     -0.00000000
                               6      0.00010855
     --------------------------------------------------------------------
     tot. coulomb contribution :   1067.01287216

     ex.-cor. contribution :   0   -107.35294430  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00215070  5      0.00000000
                               6     -0.00138028
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -107.35217388

     eff. pot. contribution     :  -2033.04006255
     total double counting contribution                 :  -1073.37936427
                                   sum of band energies :    4.2823457417
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -2541.12656632
                                eV  :           -34574.05983608
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
