# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110121035
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1         (0.22016626584300000,3.97955531694857510E-003)
 Born           0   661.04532228418361     
 Born           1   2.8945870391063382E-002
 Born           2   4.1130881144587586E-005
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1         (0.22016626584300000,3.97955531694857510E-003)
 Born           0   661.04532228418361     
 Born           1   2.8945870391063382E-002
 Born           2   4.1130881144587586E-005
 atom:            2
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1         (0.22016626584300000,3.97955531694857510E-003)
 Born           0   661.41239762763416     
 Born           1   2.8296055506553244E-002
 Born           2   4.7682469900973284E-005
 atom:            2
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1         (0.22016626584300000,3.97955531694857510E-003)
 Born           0   661.41239762763416     
 Born           1   2.8296055506553244E-002
 Born           2   4.7682469900973284E-005
 atom:            3
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1         (0.22016626584300000,3.97955531694857510E-003)
 Born           0   699.78890772351929     
 Born           1   1.9088298515280746     
 Born           2   5.0990700191716962E-002
 atom:            3
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1         (0.22016626584300000,3.97955531694857510E-003)
 Born           0   699.78890772351929     
 Born           1   1.9088298515280746     
 Born           2   5.0990700191716962E-002
 atom:            4
 CALCTMAT: IE=           1  ATOM:           4
 energy:           1         (0.22016626584300000,3.97955531694857510E-003)
 Born           0   3767.5722964799393     
 Born           1   5.7658379044833579     
 Born           2   9.7995242745440941E-002
 atom:            4
 CALCTMAT: IE=           1  ATOM:           4
 energy:           1         (0.22016626584300000,3.97955531694857510E-003)
 Born           0   3767.5722964799393     
 Born           1   5.7658379044833579     
 Born           2   9.7995242745440941E-002
 atom:            5
 CALCTMAT: IE=           1  ATOM:           5
 energy:           1         (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7564.7441324811807     
 Born           1  0.79664700502829111     
 Born           2   1.5252506777320824E-003
 atom:            5
 CALCTMAT: IE=           1  ATOM:           5
 energy:           1         (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7564.7441324811807     
 Born           1  0.79664700502829111     
 Born           2   1.5252506777320824E-003
 atom:            6
 CALCTMAT: IE=           1  ATOM:           6
 energy:           1         (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7613.3967913502665     
 Born           1  0.79004823878510855     
 Born           2   1.5100019023693567E-003
 atom:            6
 CALCTMAT: IE=           1  ATOM:           6
 energy:           1         (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7613.3967913502665     
 Born           1  0.79004823878510855     
 Born           2   1.5100019023693567E-003
           0 start tbref e-loop
TBREF: GREF for energy:    1    0.22016627    0.00397956
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : BANDED MATRIX (slab)               
===============================================================================
 ************ IE =   1 ENERGY =   0.220166   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||
 ************ IE =   1 ENERGY =   0.220166   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1        (0.22016626584300000,3.97955531694857510E-003)
 Born           0   661.04532228418361     
 Born           1   2.8945870391063382E-002
 Born           2   4.1130881144587586E-005
 atom           1
 energy           1        (0.22016626584300000,3.97955531694857510E-003)
 Born           0   661.04532228418361     
 Born           1   2.8945870391063382E-002
 Born           2   4.1130881144587586E-005
 atom           2
 energy           1        (0.22016626584300000,3.97955531694857510E-003)
 Born           0   661.41239762763416     
 Born           1   2.8296055506553244E-002
 Born           2   4.7682469900973284E-005
 atom           2
 energy           1        (0.22016626584300000,3.97955531694857510E-003)
 Born           0   661.41239762763416     
 Born           1   2.8296055506553244E-002
 Born           2   4.7682469900973284E-005
 atom           3
 energy           1        (0.22016626584300000,3.97955531694857510E-003)
 Born           0   699.78890772351929     
 Born           1   1.9088298515280746     
 Born           2   5.0990700191716962E-002
 atom           3
 energy           1        (0.22016626584300000,3.97955531694857510E-003)
 Born           0   699.78890772351929     
 Born           1   1.9088298515280746     
 Born           2   5.0990700191716962E-002
 atom           4
 energy           1        (0.22016626584300000,3.97955531694857510E-003)
 Born           0   3767.5722964799393     
 Born           1   5.7658379044833579     
 Born           2   9.7995242745440941E-002
 atom           4
 energy           1        (0.22016626584300000,3.97955531694857510E-003)
 Born           0   3767.5722964799393     
 Born           1   5.7658379044833579     
 Born           2   9.7995242745440941E-002
 atom           5
 energy           1        (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7564.7441324811807     
 Born           1  0.79664700502829111     
 Born           2   1.5252506777320824E-003
 atom           5
 energy           1        (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7564.7441324811807     
 Born           1  0.79664700502829111     
 Born           2   1.5252506777320824E-003
 atom           6
 energy           1        (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7613.3967913502665     
 Born           1  0.79004823878510855     
 Born           2   1.5100019023693567E-003
 atom           6
 energy           1        (0.22016626584300000,3.97955531694857510E-003)
 Born           0   7613.3967913502665     
 Born           1  0.79004823878510855     
 Born           2   1.5100019023693567E-003

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

   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.00080268  0.00080268    0.0000
          p =  0.00112274  0.00112274    0.0000
          d =  0.00093277  0.00093277    0.0000
          ns   0.00000586  0.00000586    0.0000
          ------------------------------------
          TOT  0.00286404  0.00286404    0.0000
                           0.00572809
   ===========================================
      2   s =  0.00088677  0.00088677    0.0000
          p =  0.00123605  0.00123605    0.0000
          d =  0.00099876  0.00099876    0.0000
          ns   0.00000529  0.00000529    0.0000
          ------------------------------------
          TOT  0.00312687  0.00312687    0.0000
                           0.00625374
   ===========================================
      3   s =  0.03224993  0.03224993    0.0000
          p =  0.04777894  0.04777894    0.0000
          d =  0.03206967  0.03206967    0.0000
          ns   0.00022030  0.00022030    0.0000
          ------------------------------------
          TOT  0.11231884  0.11231884    0.0000
                           0.22463769
   ===========================================
      4   s =  0.30454923  0.30454923    0.0000
          p =  0.41318310  0.41318310    0.0000
          d =  8.98871040  8.98871040    0.0000
          ns   0.02282660  0.02282660    0.0000
          ------------------------------------
          TOT  9.72926933  9.72926933    0.0000
                          19.45853866
   ===========================================
      5   s =  0.43334469  0.43334469    0.0000
          p =  1.04665768  1.04665768    0.0000
          d = 13.19781672 13.19781672    0.0000
          ns  -0.00588109 -0.00588109    0.0000
          ------------------------------------
          TOT 14.67193799 14.67193799    0.0000
                          29.34387598
   ===========================================
      6   s =  0.43133281  0.43133281    0.0000
          p =  0.97128895  0.97128895    0.0000
          d = 14.69977747 14.69977747    0.0000
          ns   0.00171096  0.00171096    0.0000
          ------------------------------------
          TOT 16.10411019 16.10411019    0.0000
                          32.20822038

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

 Sum of valence charges of atoms (local summation)   81.247254533076742     
===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell =  0.005728
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    2 charge in wigner seitz cell =  0.006254
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    3 charge in wigner seitz cell =  0.224638
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    4 charge in wigner seitz cell = 19.458539
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    5 charge in wigner seitz cell = 29.344324
       spin moment in wigner seitz cell = -0.000448
  =============================================================================
  Atom    6 charge in wigner seitz cell = 32.207247
       spin moment in wigner seitz cell =  0.000973

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =  -155.753270
                    TOTAL mag. moment in unit cell =     0.000525

                old E Fermi   0.8081554207 Delta E_F =  -0.50000000E-01
                new E FERMI   0.8081554207  DOS(E_F) =    13.541209
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

===============================================================================
                          INTERFACE MADELUNG POTENTIALS 

                ATOM   Delta_Q     MONOPOLE       DIPOLE
               ---------------------------------------------
                  1    0.005728  0.000000D+00  0.000000D+00
                  2    0.006254  0.000000D+00  0.000000D+00
                  3    0.224638  0.000000D+00  0.000000D+00
                  4  -59.541461  0.000000D+00  0.000000D+00
                  5  -49.655676  0.000000D+00  0.000000D+00
                  6  -46.792753  0.000000D+00  0.000000D+00
               ---------------------------------------------

===============================================================================
 in espcb:           1           0           7           4
 in espcb:           2           0           7           4
 in espcb:           3           0           7           4
 in espcb:           4           0           7           4
 in espcb:           5           0           7           4
 in espcb:           6           1           7           4
 in espcb:           7           1           7           4
 in espcb:           8           1           7           4
 in espcb:           9           1           7           4
 in espcb:          10           2           7           4
 in espcb:          11           2           7           4
 in espcb:          12           3           7           4
 in espcb:           1           0           8           4
 in espcb:           2           0           8           4
 in espcb:           3           0           8           4
 in espcb:           4           0           8           4
 in espcb:           5           0           8           4
 in espcb:           6           1           8           4
 in espcb:           7           1           8           4
 in espcb:           8           1           8           4
 in espcb:           9           1           8           4
 in espcb:          10           2           8           4
 in espcb:          11           2           8           4
 in espcb:          12           3           8           4
 in espcb:           1           0           9           5
 in espcb:           2           0           9           5
 in espcb:           3           0           9           5
 in espcb:           4           0           9           5
 in espcb:           5           0           9           5
 in espcb:           6           1           9           5
 in espcb:           7           1           9           5
 in espcb:           8           1           9           5
 in espcb:           9           1           9           5
 in espcb:          10           2           9           5
 in espcb:          11           2           9           5
 in espcb:          12           3           9           5
 in espcb:           1           0          10           5
 in espcb:           2           0          10           5
 in espcb:           3           0          10           5
 in espcb:           4           0          10           5
 in espcb:           5           0          10           5
 in espcb:           6           1          10           5
 in espcb:           7           1          10           5
 in espcb:           8           1          10           5
 in espcb:           9           1          10           5
 in espcb:          10           2          10           5
 in espcb:          11           2          10           5
 in espcb:          12           3          10           5
 in espcb:           1           0          11           6
 in espcb:           2           0          11           6
 in espcb:           3           0          11           6
 in espcb:           4           0          11           6
 in espcb:           5           0          11           6
 in espcb:           6           1          11           6
 in espcb:           7           1          11           6
 in espcb:           8           1          11           6
 in espcb:           9           1          11           6
 in espcb:          10           2          11           6
 in espcb:          11           2          11           6
 in espcb:          12           3          11           6
 in espcb:           1           0          12           6
 in espcb:           2           0          12           6
 in espcb:           3           0          12           6
 in espcb:           4           0          12           6
 in espcb:           5           0          12           6
 in espcb:           6           1          12           6
 in espcb:           7           1          12           6
 in espcb:           8           1          12           6
 in espcb:           9           1          12           6
 in espcb:          10           2          12           6
 in espcb:          11           2          12           6
 in espcb:          12           3          12           6
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 ATOM=           1 LAMBDA_XC=   1.0000000000000000     
 ATOM=           2 LAMBDA_XC=   1.0000000000000000     
 ATOM=           3 LAMBDA_XC=   1.0000000000000000     
 ATOM=           4 LAMBDA_XC=   1.0000000000000000     
 ATOM=           5 LAMBDA_XC=   1.0000000000000000     
 ATOM=           6 LAMBDA_XC=   1.0000000000000000     
 Vacancies are ignored for VBC
  VOL INT.    96.769067279  VAV INT. -3531.995287881  VMT ZERO     0.000000000
 SHIFTING OF THE POTENTIALS OF ATOM           1  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           1  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           2  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           2  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           3  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           3  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           4  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           4  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           5  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           5  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           6  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           6  BY -0.83000240516230905      RY.
===============================================================================

 MIXSTR   0.0000000000000000     
      rms-error for atom  1 :v+ + v- =  1.5951D-01  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.1798D-02  ,  v+ - v- =  0.0000D+00
      rms-error for atom  2 :v+ + v- =  1.5983D-01  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   2 :v+ + v- =  2.2361D-02  ,  v+ - v- =  0.0000D+00
      rms-error for atom  3 :v+ + v- =  9.5374D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   3 :v+ + v- =  6.7772D-02  ,  v+ - v- =  0.0000D+00
      rms-error for atom  4 :v+ + v- =  4.5426D+01  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   4 :v+ + v- =  3.6993D+00  ,  v+ - v- =  0.0000D+00
      rms-error for atom  5 :v+ + v- =  3.9743D+01  ,  v+ - v- =  1.1381D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  3.0912D+00  ,  v+ - v- =  6.4238D-05
      rms-error for atom  6 :v+ + v- =  3.8075D+01  ,  v+ - v- =  4.1895D-04
      rms-error non spherical contribution for atom   6 :v+ + v- =  2.9127D+00  ,  v+ - v- =  1.1265D-05
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  2.9225D+01
                                        v+ - v- =  4.9583D-04
-------------------------------------------------------------------------------
                    mixing factor used :     0.00D+00
===============================================================================

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 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 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          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          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 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           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 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          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          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 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           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 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          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          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 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           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 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          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          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 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           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 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          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          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 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           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 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          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          25
 SHIFTING OF THE POTENTIALS OF ATOM           1  BY  0.78000240516230901      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           1  BY  0.78000240516230901      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           2  BY  0.78000240516230901      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           2  BY  0.78000240516230901      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           3  BY  0.78000240516230901      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           3  BY  0.78000240516230901      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           4  BY  0.78000240516230901      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           4  BY  0.78000240516230901      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           5  BY  0.78000240516230901      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           5  BY  0.78000240516230901      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           6  BY  0.78000240516230901      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           6  BY  0.78000240516230901      RY.
 New VMT ZERO:  0.78000240516230901     
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =    10.49128591 p =     0.00390599
                                d =     0.00479754
                                ns      0.00000952
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =    10.49128591 p =     0.00390599
                                d =     0.00479754
                                ns      0.00000952
     --------------------------------------------------------------------
     total contribution of the single particle energies :     20.99999791
                                   band energy per atom :   20.9999979108

     coulomb  contribution :   0      0.00001376  1      0.00000001
                               2      0.00000000  3     -0.00000000
                               4      0.00000002
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00001379

     ex.-cor. contribution :   0     -0.00046571  1     -0.00000053
                               2     -0.00000009  3      0.00000001
                               4     -0.00000084
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00046717

     eff. pot. contribution     :     -0.00586442
     total double counting contribution                 :     -0.00631780

   Total contribution of atom  1 =    20.99368011
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =    10.49133163 p =     0.00397796
                                d =     0.00485027
                                ns      0.00000762
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =    10.49133163 p =     0.00397796
                                d =     0.00485027
                                ns      0.00000762
     --------------------------------------------------------------------
     total contribution of the single particle energies :     21.00033498
                                   band energy per atom :   21.0003349835

     coulomb  contribution :   0      0.00001611  1      0.00000001
                               2      0.00000000  3     -0.00000000
                               4      0.00000002
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00001614

     ex.-cor. contribution :   0     -0.00051960  1     -0.00000042
                               2     -0.00000011  3      0.00000000
                               4     -0.00000082
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00052095

     eff. pot. contribution     :     -0.00638001
     total double counting contribution                 :     -0.00688481

   Total contribution of atom  2 =    20.99345017
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =    10.49878958 p =     0.01497591
                                d =     0.01221609
                                ns      0.00005013
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =    10.49878958 p =     0.01497591
                                d =     0.01221609
                                ns      0.00005013
     --------------------------------------------------------------------
     total contribution of the single particle energies :     21.05206341
                                   band energy per atom :   21.0520634079

     coulomb  contribution :   0      0.01796954  1      0.00534839
                               2      0.00077359  3     -0.00004156
                               4      0.00004389
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.02409384

     ex.-cor. contribution :   0     -0.04863475  1     -0.02017170
                               2     -0.00313902  3      0.00061877
                               4     -0.00018007
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07150678

     eff. pot. contribution     :     -0.11351017
     total double counting contribution                 :     -0.16092311

   Total contribution of atom  3 =    20.89114029
   ----------------------------------------------------------------------
   Total energies atom   4
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.66039834 p = -3454.96872474
                                d =  -921.39839302 f =   -36.19636556
       valence  contribution :  s =    10.55733288 p =     0.09460235
                                d =     2.02402123
                                ns      0.00509706
     single particle energies  spin  up    
         core   contribution :  s = -7280.66039834 p = -3454.96872474
                                d =  -921.39839302 f =   -36.19636556
       valence  contribution :  s =    10.55733288 p =     0.09460235
                                d =     2.02402123
                                ns      0.00509706
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23361.08565628
                                   band energy per atom :   25.3621070549

     coulomb  contribution :   0    117.49009239  1      0.25294379
                               2      0.04431902  3      0.00957169
                               4     -0.78671153
     --------------------------------------------------------------------
     tot. coulomb contribution :    117.01021535

     ex.-cor. contribution :   0    -22.17397901  1     -0.09144471
                               2     -0.01712822  3     -0.00559110
                               4     -0.09767788
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -22.38582091

     eff. pot. contribution     :  -2057.27543165
     total double counting contribution                 :  -1962.65103720

   Total contribution of atom  4 =-25323.73669348
   ----------------------------------------------------------------------
   Total energies atom   5
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79353156 p = -3455.29579849
                                d =  -921.66518218 f =   -36.38657964
       valence  contribution :  s =    10.58451689 p =     0.23375618
                                d =     2.94805102
                                ns     -0.00116504
     single particle energies  spin  up    
         core   contribution :  s = -7280.79353156 p = -3455.29579849
                                d =  -921.66518218 f =   -36.38657964
       valence  contribution :  s =    10.58451689 p =     0.23375618
                                d =     2.94805102
                                ns     -0.00116504
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23360.75186564
                                   band energy per atom :   27.5303180829

     coulomb  contribution :   0    341.96844466  1      0.16291045
                               2      0.04642734  3      0.03586241
                               4      0.23866140
     --------------------------------------------------------------------
     tot. coulomb contribution :    342.45230625

     ex.-cor. contribution :   0    -38.41289696  1     -0.04111874
                               2     -0.01363632  3     -0.02180194
                               4     -0.02887845
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -38.51833241

     eff. pot. contribution     :  -3132.13742663
     total double counting contribution                 :  -2828.20345280

   Total contribution of atom  5 =-26188.95531844
   ----------------------------------------------------------------------
   Total energies atom   6
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79908724 p = -3455.30877349
                                d =  -921.67675262 f =   -36.39446628
       valence  contribution :  s =    10.58413229 p =     0.21813451
                                d =     3.28201884
                                ns      0.00048756
     single particle energies  spin  up    
         core   contribution :  s = -7280.79908724 p = -3455.30877349
                                d =  -921.67675262 f =   -36.39446628
       valence  contribution :  s =    10.58413229 p =     0.21813451
                                d =     3.28201884
                                ns      0.00048756
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23360.18861285
                                   band energy per atom :   28.1695464065

     coulomb  contribution :   0    436.57628934  1      0.01205383
                               2      0.16998534  3      0.00765465
                               4      0.05486280
     --------------------------------------------------------------------
     tot. coulomb contribution :    436.82084597

     ex.-cor. contribution :   0    -43.67862435  1     -0.00268286
                               2     -0.03836149  3     -0.00483150
                               4     -0.06913048
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -43.79363068

     eff. pot. contribution     :  -3463.73374549
     total double counting contribution                 :  -3070.70653020

   Total contribution of atom  6 =-26430.89514305
   ----------------------------------------------------------------------
                                   sum of band energies :  144.1143678466
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :           -77880.70888439
                                eV  :         -1059629.34893920
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
