# serial: JuKKR_v3.1-1736-gb72ea30_intel_20210416154416
 ==== 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   1227.45879971223     
 Born           1  3.437307656729967E-002
 Born           2  4.335726133847310E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1227.63301975824     
 Born           1  3.434493053836822E-002
 Born           2  4.330854714585836E-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   1230.03273513788     
 Born           1  5.571708084158572E-002
 Born           2  1.380847280114904E-004
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1230.21079133078     
 Born           1  5.563858359136831E-002
 Born           2  1.380123530401122E-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   1227.45879971223     
 Born           1  3.437307656729967E-002
 Born           2  4.335726133847310E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1227.63301975824     
 Born           1  3.434493053836822E-002
 Born           2  4.330854714585836E-005
 atom           1
 energy           1 (-0.500000000000000,3.139517581822905E-002)
 Born           0   1230.03273513788     
 Born           1  5.571708084158572E-002
 Born           2  1.380847280114904E-004
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1230.21079133078     
 Born           1  5.563858359136831E-002
 Born           2  1.380123530401122E-004
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.31127421  0.32211265    0.0108
          p =  0.36746046  0.41839311    0.0509
          d =  4.35127160  2.14714881   -2.2041
          f =  0.04906155  0.03433443   -0.0147
          ns  -0.00362654  0.00257037    0.0062
          ------------------------------------
          TOT  5.07544128  2.92455936   -2.1509
                           8.00000064
 
##############################################################################
 
 Sum of valence charges of atoms (local summation)   8.00000063660633     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   26.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  19 OUT OF  50 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 26.000001
       spin moment in wigner seitz cell = -2.150882
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =     0.000001
                    TOTAL mag. moment in unit cell =    -2.150882
 
                old E Fermi   0.7056488091 Delta E_F =   0.41557695E-07
                new E FERMI   0.7056487675  DOS(E_F) =    15.318611
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1    0.000001    -0.018240
 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.   -20.271180806  VMT ZERO     0.771293848
===============================================================================

 MIXSTR  5.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  1.2630D-08  ,  v+ - v- =  4.4913D-09
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.5852D-09  ,  v+ - v- =  2.2542D-09
-------------------------------------------------------------------------------

      ITERATION  19 average rms-error : v+ + v- =  1.2730D-08
                                        v+ - v- =  5.0253D-09
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

 GENERALIZED ANDERSON METHOD USED 
 Iteration index (read in):  19
      AMJ , ---> J=2, 18
          -3.76D-05  4.11D-04  1.57D-04  4.17D-04 -4.42D-04 -1.93D-05 -1.17D-03
           4.66D-04 -4.09D-04 -1.21D-02 -1.19D-03 -4.00D-02 -5.70D-02  4.29D-03
           7.90D-01 -3.18D-01  2.95D+01
 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 =  -576.53021235 p =  -159.89850053

       valence  contribution :  s =     0.10437416 p =     0.17378465
                                d =     2.40337738 f =     0.02751248
                                ns     -0.00364879
     single particle energies  spin  up    
         core   contribution :  s =  -576.25996124 p =  -159.16848140

       valence  contribution :  s =     0.12074344 p =     0.22780264
                                d =     1.25620865 f =     0.02114837
                                ns      0.00022410
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1467.52562845
                                   band energy per atom :    4.3315270724

     coulomb  contribution :   0   1066.97794126  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00059651  5      0.00000000
                               6      0.00011033
     --------------------------------------------------------------------
     tot. coulomb contribution :   1066.97745508

     ex.-cor. contribution :   0   -107.35143383  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00174217  5      0.00000000
                               6     -0.00140278
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -107.35109444

     eff. pot. contribution     :  -2033.22722667
     total double counting contribution                 :  -1073.60086602
                                   sum of band energies :    4.3315270724
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -2541.12649448
                                eV  :           -34574.05885855
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.705649 (Ry)
     E max =     0.705649 (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
 
===============================================================================
