# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120416
 atom:            1  NSRA:           2
   ==> find_isave_wavefun
   (maxmem given per rank for storage:           0.00MB
    number of wavefunctions that fit in:          0
    total memory needed for storage:           0.00MB
    Ne=         21, Nat=          1
    memory demand per atom and energy point for rll, rllleft, sll and sllleft respectively:          10.80MB)  <==
    Number of saved wavefunctions per atom and energy:  4; save rll:T; save sll:T; save rllleft:T; save sllleft:T
 energy:           1        (-0.50000000000000000,1.34550753506695944E-002)
 energy:           2        (-0.50000000000000000,5.96933297542286204E-002)
 energy:           3             (-0.50000000000000000,0.10593158415778765)
 energy:           4             (-0.48571333053649218,0.11938665950845724)
 energy:           5             (-0.42611963954655518,0.11938665950845724)
 energy:           6             (-0.32447067137505037,0.11938665950845724)
 energy:           7             (-0.18977325512614548,0.11938665950845724)
 energy:           8        (-3.39925927877712183E-002,0.11938665950845724)
 energy:           9              (0.12903044337884040,0.11938665950845724)
 energy:          10              (0.28481110571721469,0.11938665950845724)
 energy:          11              (0.41950852196611954,0.11938665950845724)
 energy:          12              (0.52115749013762447,0.11938665950845724)
 energy:          13              (0.58075118112756141,0.11938665950845724)
 energy:          14              (0.60838962550886533,0.11938665950845724)
 energy:          15              (0.65418680297830734,0.11938665950845724)
 energy:          16              (0.69898860255017325,0.11938665950845724)
 energy:          17              (0.70904371259106902,0.10744799355761152)
 energy:          18         (0.70904371259106902,8.35706616559200727E-002)
 energy:          19         (0.70904371259106902,5.96933297542286204E-002)
 energy:          20         (0.70904371259106902,3.58159978525371750E-002)
 energy:          21         (0.70904371259106902,1.19386659508457244E-002)
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.50000000    0.01345508
TBREF: GREF for energy:    2   -0.50000000    0.05969333
TBREF: GREF for energy:    3   -0.50000000    0.10593158
TBREF: GREF for energy:    4   -0.48571333    0.11938666
TBREF: GREF for energy:    5   -0.42611964    0.11938666
TBREF: GREF for energy:    6   -0.32447067    0.11938666
TBREF: GREF for energy:    7   -0.18977326    0.11938666
TBREF: GREF for energy:    8   -0.03399259    0.11938666
TBREF: GREF for energy:    9    0.12903044    0.11938666
TBREF: GREF for energy:   10    0.28481111    0.11938666
TBREF: GREF for energy:   11    0.41950852    0.11938666
TBREF: GREF for energy:   12    0.52115749    0.11938666
TBREF: GREF for energy:   13    0.58075118    0.11938666
TBREF: GREF for energy:   14    0.60838963    0.11938666
TBREF: GREF for energy:   15    0.65418680    0.11938666
TBREF: GREF for energy:   16    0.69898860    0.11938666
TBREF: GREF for energy:   17    0.70904371    0.10744799
TBREF: GREF for energy:   18    0.70904371    0.08357066
TBREF: GREF for energy:   19    0.70904371    0.05969333
TBREF: GREF for energy:   20    0.70904371    0.03581600
TBREF: GREF for energy:   21    0.70904371    0.01193867
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =  -0.500000   0.013455 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   2 ENERGY =  -0.500000   0.059693 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.500000   0.105932 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   4 ENERGY =  -0.485713   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   5 ENERGY =  -0.426120   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   6 ENERGY =  -0.324471   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   7 ENERGY =  -0.189773   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   8 ENERGY =  -0.033993   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   9 ENERGY =   0.129030   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  10 ENERGY =   0.284811   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  11 ENERGY =   0.419509   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  12 ENERGY =   0.521157   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  13 ENERGY =   0.580751   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  14 ENERGY =   0.608390   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  15 ENERGY =   0.654187   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  16 ENERGY =   0.698989   0.119387 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  17 ENERGY =   0.709044   0.107448 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  18 ENERGY =   0.709044   0.083571 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  19 ENERGY =   0.709044   0.059693 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  20 ENERGY =   0.709044   0.035816 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  21 ENERGY =   0.709044   0.011939 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom:            1
 energy:           1        (-0.50000000000000000,1.34550753506695944E-002)
 energy:           2        (-0.50000000000000000,5.96933297542286204E-002)
 energy:           3             (-0.50000000000000000,0.10593158415778765)
 energy:           4             (-0.48571333053649218,0.11938665950845724)
 energy:           5             (-0.42611963954655518,0.11938665950845724)
 energy:           6             (-0.32447067137505037,0.11938665950845724)
 energy:           7             (-0.18977325512614548,0.11938665950845724)
 energy:           8        (-3.39925927877712183E-002,0.11938665950845724)
 energy:           9              (0.12903044337884040,0.11938665950845724)
 energy:          10              (0.28481110571721469,0.11938665950845724)
 energy:          11              (0.41950852196611954,0.11938665950845724)
 energy:          12              (0.52115749013762447,0.11938665950845724)
 energy:          13              (0.58075118112756141,0.11938665950845724)
 energy:          14              (0.60838962550886533,0.11938665950845724)
 energy:          15              (0.65418680297830734,0.11938665950845724)
 energy:          16              (0.69898860255017325,0.11938665950845724)
 energy:          17              (0.70904371259106902,0.10744799355761152)
 energy:          18         (0.70904371259106902,8.35706616559200727E-002)
 energy:          19         (0.70904371259106902,5.96933297542286204E-002)
 energy:          20         (0.70904371259106902,3.58159978525371750E-002)
 energy:          21         (0.70904371259106902,1.19386659508457244E-002)
moment    0  -2.0896749E+00   0.0000000E+00  -8.8817842E-16
   9.0000000E+01   1.8000000E+02

      I1    In/Out THETA[deg]       In/Out PHI[deg]        FIXDIR[boolean]   RMS(angles)[deg]
       1   90.000000   90.000000    0.000000  180.000000   T                     0.000000
Total RMS(angles) [deg]:    0.000000

##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################

   ATOM        Ne spin dn  Ne spin up    m_spin    m_orb   spin dn  spin up
   ========================================================================
      1   s =  0.30768057  0.32108278    0.0134    0.0000  0.0000  0.0000
          p =  0.35164649  0.41517320    0.0635   -0.0000 -0.0000 -0.0000
          d =  4.32894401  2.16342305   -2.1655    0.0000  0.0000  0.0000
          ns  -0.00138909 -0.00247199   -0.0011    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  4.98688198  2.89720704   -2.0897    0.0000  0.0000  0.0000
                           7.88408901             -2.0897

##############################################################################

 Sum of valence charges of atoms (local summation)   7.8840890139712130     

##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   26.000000         core charge =    18.000000

##############################################################################

===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :   1 OUT OF   1 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 25.884089
       spin moment in wigner seitz cell = -2.089675

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.115911
                    TOTAL mag. moment in unit cell =    -2.089675

                old E Fermi   0.7090437126 Delta E_F =  -0.83086258E-02
                new E FERMI   0.7173523384  DOS(E_F) =    13.950734
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.115911    -0.010791
 ac           1           1  -3.8253840074274195E-002
 ac           1           2   3.2635422792506937E-018
 ac           1           3   1.3937328373940397E-018
 ac           1           4   9.8237086522216733E-020
 ac           1           5   4.1970063268995145E-019
 ac           1           6   2.6757731598439349E-019
 ac           1           7  -6.7889919354134895E-016
 ac           1           8   2.8116691787998915E-020
 ac           1           9   1.0139339995807973E-017
 ac           1          10   1.1742849834754854E-017
 ac           1          11   1.1393707216622650E-018
 ac           1          12   8.7985486829744874E-018
 ac           1          13   1.8684541475986470E-017
 ac           1          14   8.4244600694049173E-018
 ac           1          15  -8.6509167886205671E-019
 ac           1          16  -1.2441426923321826E-017
 ac           1          17   6.7572798612379472E-021
 ac           1          18   6.3616647039158515E-019
 ac           1          19  -7.7865824912619399E-020
 ac           1          20  -2.6481346463603708E-019
 ac           1          21   1.7658929317514722E-003
 ac           1          22   3.7025766498761703E-021
 ac           1          23   1.2589591386201520E-018
 ac           1          24   8.0850496036963527E-020
 ac           1          25   1.4924519246648379E-003
 ICC in VMADELBLK          -1
                         ------------------------------

===============================================================================

                      Writing intercell potential for impurity

                    -------------------------------------------------------
                         0 host atoms, LMPOT = 25 output up to LM = 9
                    -------------------------------------------------------
                                     i host lm  Vint
===============================================================================

 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
 ATOM=           1 LAMBDA_XC=   1.0000000000000000     
  VOL INT.    26.282046536  VAV INT.   -20.489836517  VMT ZERO     0.779613433
===============================================================================

 MIXSTR   5.0000000000000003E-002
      rms-error for atom  1 :v+ + v- =  3.7446D-02  ,  v+ - v- =  1.2288D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  9.1988D-03  ,  v+ - v- =  6.6073D-04
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  3.8560D-02
                                        v+ - v- =  1.3952D-03
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

 GENERALIZED ANDERSON METHOD USED 
 Iteration index (read in):   1
 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           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
================================ TOTAL ENERGIES ===============================

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

       valence  contribution :  s =     0.14355885 p =     0.16613540
                                d =     2.39986999
                                ns     -0.00109865
     single particle energies  spin  up    
         core   contribution :  s =  -576.25063869 p =  -159.14810558

       valence  contribution :  s =     0.16165989 p =     0.22668424
                                d =     1.27347937
                                ns     -0.00220147
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1467.43154986
                                   band energy per atom :    4.3680876108

     coulomb  contribution :   0   1071.01320475  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4     -0.00031423
     --------------------------------------------------------------------
     tot. coulomb contribution :   1071.01289052

     ex.-cor. contribution :   0   -107.49267791  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00194799
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -107.49072992

     eff. pot. contribution     :  -2037.20910060
     total double counting contribution                 :  -1073.68694000
                                   sum of band energies :    4.3680876108
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -2541.11848986
                                eV  :           -34573.94994927
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
