   FDMNES program, Revision 2 July 2009           
   Date = 02 07 2009                              
   Time = 14 h 17 mn 56 s                         

 Threshold: Neodymium L2 edge                                                                                                       
 Radius =  3.50
 icheck = 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
 Range =  -5.000   1.000  -4.000
 Dipole component
 Relativistic calculation
 Magnetic calculation with spin-orbit interaction
 Real bases
 Finite difference method calculation
   iord = 4, ad =  0.30
   lmaxso0 = -5
   Eclie =  1.000 eV

 Calculation in single precision

 XANES :    Polarization             Wave vector     Weight_dip Weight_quad
        0.000  0.000  1.000     0.000  0.000  0.000     0.000      0.000

 DAFS : (h, k, l)  Polarization   Angle_i   Angle_o  Azimuth
         5  0  0   pi    sigma    90.000     0.000    45.000
         2  0  0   pi    sigma    90.000     0.000    45.000
         0  0  1   pi    sigma    90.000     0.000    45.000
         1  1  0   pi    sigma    90.000     0.000    45.000

 ngroup =    8, ntype = 2
   Crystal
   a, b, c =  7.74000  7.74000  3.84000
   alfa, beta, gamma =   90.000   90.000   90.000
    typ    posx      posy      posz      popats
     1   0.00000   0.00000   0.00000    2.0000  1.0000  0.5000  0.5000
     2   0.25000   0.25000   0.50000
     1   0.50000   0.00000   0.00000    2.0000  1.0000  0.5000  0.5000
     2   0.75000   0.25000   0.50000
     1   0.00000   0.50000   0.00000    2.0000  1.0000  0.5000  0.5000
     2   0.25000   0.75000   0.50000
     1   0.50000   0.50000   0.00000    2.0000  1.0000  0.5000  0.5000
     2   0.75000   0.75000   0.50000

 Hedin and Lundqvist exchange-correlation potential

 Self consistent calculation
   Radius used for the self-consistent part =   3.500 A
   Maximum number of iteration =   1
   Weight = 0.000
   Delta energy for convergence =  1.000 eV / atom
   Non excited absorbing atom in this part

 General Z axis =  0.00000  0.00000  1.00000
 Euler angles   =    0.000    0.000    0.000

       local matrix rotation       local Z axis   Atom =  1
     0.00000 -0.70711  0.70711       0.70711
     0.00000  0.70711  0.70711       0.70711
    -1.00000  0.00000  0.00000       0.00000

       local matrix rotation       local Z axis   Atom =  2
     1.00000  0.00000  0.00000       0.00000
     0.00000  1.00000  0.00000       0.00000
     0.00000  0.00000  1.00000       1.00000

       local matrix rotation       local Z axis   Atom =  3
     0.00000 -0.70711 -0.70711      -0.70711
     0.00000 -0.70711  0.70711       0.70711
    -1.00000  0.00000  0.00000       0.00000

       local matrix rotation       local Z axis   Atom =  4
     1.00000  0.00000  0.00000       0.00000
     0.00000  1.00000  0.00000       0.00000
     0.00000  0.00000  1.00000       1.00000

       local matrix rotation       local Z axis   Atom =  5
     0.00000  0.70711  0.70711       0.70711
     0.00000  0.70711 -0.70711      -0.70711
    -1.00000  0.00000  0.00000       0.00000

       local matrix rotation       local Z axis   Atom =  6
     1.00000  0.00000  0.00000       0.00000
     0.00000  1.00000  0.00000       0.00000
     0.00000  0.00000  1.00000       1.00000

       local matrix rotation       local Z axis   Atom =  7
     0.00000  0.70711 -0.70711      -0.70711
     0.00000 -0.70711 -0.70711      -0.70711
    -1.00000  0.00000  0.00000       0.00000

       local matrix rotation       local Z axis   Atom =  8
     1.00000  0.00000  0.00000       0.00000
     0.00000  1.00000  0.00000       0.00000
     0.00000  0.00000  1.00000       1.00000

 Sequential calculation

 Atom type  1,  Z = 60   Relativistic atomic calculation
   n  l   j      pop
   4  0  0.5    2.000
   4  1  0.5    2.000
   4  1  1.5    4.000
   4  2  1.5    4.000
   4  2  2.5    6.000
   5  0  0.5    2.000
   5  1  0.5    2.000
   5  1  1.5    4.000
   6  0  0.5    2.000
   5  2  1.5    0.400
   5  2  2.5    0.600
   4  3  2.5    1.286
   4  3  3.5    1.714

 Atom type  2,  Z = 12   Non relativistic atomic calculation
   n  l     pop
   1  0    2.000
   2  0    2.000
   2  1    6.000
   3  0    2.000

 FDM atom radius = 1.000 0.667

 ---- Symsite ----------------------------------------------------------------------------------------------------------

   ipr =  1, Z = 60, natomsym =     4

  igr      posx     posy     posz          sym    code
    1    0.00000  0.00000  0.00000            E     1
    3    0.50000  0.00000  0.00000          C4z    18
    5    0.00000  0.50000  0.00000        T.C4z   -18
    7    0.50000  0.50000  0.00000          T.E    -1

   ipr =  2, Z = 12, natomsym =     2

  igr      posx     posy     posz          sym    code
    2    0.25000  0.25000  0.50000            E     1
    8    0.75000  0.75000  0.50000          T.E    -1

   ipr =  3, Z = 12, natomsym =     2

  igr      posx     posy     posz          sym    code
    4    0.75000  0.25000  0.50000            E     1
    6    0.25000  0.75000  0.50000          T.E    -1

 ---- Esdata -----------------------------------------------------------------------------------------------------------

 E_edge =  6722.00 eV, WorkF =   4.00 eV

 ---- Init_run ----------------------------------------------------------------------------------------------------------

 Excited atom, type 0,  Z = 60   Relativistic atomic calculation
   n  l   j      pop
   4  0  0.5    2.000
   4  1  0.5    2.000
   4  1  1.5    4.000
   4  2  1.5    4.000
   4  2  2.5    6.000
   5  0  0.5    2.000
   5  1  0.5    2.000
   5  1  1.5    4.000
   6  0  0.5    2.000
   5  2  1.5    0.400
   5  2  2.5    0.600
   4  3  2.5    1.714
   4  3  3.5    2.286

 Atom type                     Z  n  l  popatv
  0  Dirac                    60  4  3  4.00  5  2  1.00
  1  Dirac                    60  4  3  3.00  5  2  1.00
  2  Dirac                    12

 Default or imposed orbital screening :
      When default is used, if the screening orbital is full,
      it is the next one which is filled
   n_screening_orbital = 4
   l_screening_orbital = 3
   Screening = 0.500 0.500

 ---- Screening --------------------------------------------------------------------------------------------------------

 iprabs =  1

  ipr  it    charge   popatm(1,up)  popatm(1,dn) ...
   0   0    0.00000    2.50000    1.50000    0.50000    0.50000
   1   1    0.00000    2.00000    1.00000    0.50000    0.50000
   2   2    0.00000
   3   2    0.00000

 ---- Natomp_cal --------------------------------------------------------------------------------------------------------

 Cluster radius = 3.50 A, nb. of atom =   9
 Potential sup calculation: cluster radius =11.60 A, nb. of atom = 255

 ---- Agregat ----------------------------------------------------------------------------------------------------------

 Index of the absorbing atom, iaabs =  1

 Point group : m'm'm        number = 44
   Non magnetic corresponding point group   : mmm      (D2h  )
   Subgroup not multiplied by time reversal : 2/m      (C2h  )

 iopsymc =
                                         E :  1
        C3_111, -C3_111, C3_1-11, -C3_1-11 :  0 0 0 0
      C3_-111, -C3_-111, C3_11-1, -C3_11-1 :  0 0 0 0
                   C2_110, C2_-110, C2_101 :  0 0 0
                  C2_-101, C2_011, C2_0-11 :  0 0 0
                             C4x, C4y, C4z :  0 0 0
                          -C4x, -C4y, -C4z :  0 0 0
                             C2x, C2y, C2z : -1-1 1
                                         i :  1
                             S4x, S4y, S4z :  0 0 0
                          -S4x, -S4y, -S4z :  0 0 0
    iC3_111, -iC3_111, iC3_1-11, -iC3_1-11 :  0 0 0 0
  iC3_-111, -iC3_-111, iC3_11-1, -iC3_11-1 :  0 0 0 0
                                mx, my, mz : -1-1 1
                       d_011, d_101, d_110 :  0 0 0
                    d_01-1, d_10-1, d_1-10 :  0 0 0
                      C3z, -C3z, C6z, -C6z :  0 0 0 0
                      S3z, -S3z, S6z, -S6z :  0 0 0 0
              d_030, C2_030, d_060, C2_060 :  0 0 0 0
              d_120, C2_120, d_150, C2_150 :  0 0 0 0

 Point group used : 1        (C1   )

 iopsymr =
                                         E :  1
        C3_111, -C3_111, C3_1-11, -C3_1-11 :  0 0 0 0
      C3_-111, -C3_-111, C3_11-1, -C3_11-1 :  0 0 0 0
                   C2_110, C2_-110, C2_101 :  0 0 0
                  C2_-101, C2_011, C2_0-11 :  0 0 0
                             C4x, C4y, C4z :  0 0 0
                          -C4x, -C4y, -C4z :  0 0 0
                             C2x, C2y, C2z :  0 0 0
                                         i :  0
                             S4x, S4y, S4z :  0 0 0
                          -S4x, -S4y, -S4z :  0 0 0
    iC3_111, -iC3_111, iC3_1-11, -iC3_1-11 :  0 0 0 0
  iC3_-111, -iC3_-111, iC3_11-1, -iC3_11-1 :  0 0 0 0
                                mx, my, mz :  0 0 0
                       d_011, d_101, d_110 :  0 0 0
                    d_01-1, d_10-1, d_1-10 :  0 0 0
                      C3z, -C3z, C6z, -C6z :  0 0 0 0
                      S3z, -S3z, S6z, -S6z :  0 0 0 0
              d_030, C2_030, d_060, C2_060 :  0 0 0 0
              d_120, C2_120, d_150, C2_150 :  0 0 0 0

 Character table :
       1
       1                                                                                                                                             

 Symmetry code:
    1        E

 Transformation matrices :
    R1 : internal orthonormal bases with z along c, x along b x c
         but for trigonal symmetry where z is along the hexagonal axis,
         used for the tensorial expansion.
    R2 : internal orthonormal bases used for the electronic structure calculation

 Transformation Crystal Bases - Bases R1 :
    14.62648  0.00000  0.00000
     0.00000 14.62648  0.00000
     0.00000  0.00000  7.25655

 Transformation Crystal Normalized Bases - Bases R1 :
     1.00000  0.00000  0.00000
     0.00000  1.00000  0.00000
     0.00000  0.00000  1.00000

 Rotation Bases R1 - Bases R2 :
     0.00000  0.00000 -1.00000
    -0.70711  0.70711  0.00000
     0.70711  0.70711  0.00000

 Inverse matrix :
     0.00000 -0.70711  0.70711
     0.00000  0.70711  0.70711
    -1.00000  0.00000  0.00000

 Transformation Crystal Bases - Bases R2 :
     0.00000  0.00000 -7.25655
   -10.34248 10.34248  0.00000
    10.34248 10.34248  0.00000

 Inverse matrix :
     0.00000 -0.04834  0.04834
     0.00000  0.04834  0.04834
    -0.13781  0.00000  0.00000

 Atom positions in order, in the internal R2 bases
   Z      posx       posy       posz          dista    ia   igr ity ipr  chargat
  60   0.000000   0.000000   0.000000   !    0.000000   1     1   1   1  0.00000
  12  -1.920000   0.000000  -2.736503   !    3.342880   2     8   2   2  0.00000
  12   1.920000   2.736503   0.000000   !    3.342880   3     4   2   3  0.00000
  12  -1.920000   2.736503   0.000000   !    3.342880   4     4   2   3  0.00000
  12   1.920000  -2.736503   0.000000   !    3.342880   5     6   2   3  0.00000
  12  -1.920000  -2.736503   0.000000   !    3.342880   6     6   2   3  0.00000
  12   1.920000   0.000000   2.736503   !    3.342880   7     2   2   2  0.00000
  12   1.920000   0.000000  -2.736503   !    3.342880   8     8   2   2  0.00000
  12  -1.920000   0.000000   2.736503   !    3.342880   9     2   2   2  0.00000
  60   3.840000   0.000000   0.000000   !    3.840000  10     1   1   1  0.00000
  60  -3.840000   0.000000   0.000000   !    3.840000  11     1   1   1  0.00000
  60   0.000000   2.736503  -2.736503   !    3.870000  12     3   1   1  0.00000
  60   0.000000  -2.736503   2.736503   !    3.870000  13     3   1   1  0.00000
  60   0.000000   2.736503   2.736503   !    3.870000  14     5   1   1  0.00000
  60   0.000000  -2.736503  -2.736503   !    3.870000  15     5   1   1  0.00000
  60   3.840000   2.736503   2.736503   !    5.451835  16     5   1   1  0.00000
  60   3.840000  -2.736503  -2.736503   !    5.451835  17     5   1   1  0.00000
  60  -3.840000  -2.736503  -2.736503   !    5.451835  18     5   1   1  0.00000
  60   3.840000   2.736503  -2.736503   !    5.451835  19     3   1   1  0.00000
  60  -3.840000   2.736503  -2.736503   !    5.451835  20     3   1   1  0.00000
  60   3.840000  -2.736503   2.736503   !    5.451835  21     3   1   1  0.00000
  60  -3.840000  -2.736503   2.736503   !    5.451835  22     3   1   1  0.00000
  60  -3.840000   2.736503   2.736503   !    5.451835  23     5   1   1  0.00000
  60   0.000000   0.000000   5.473006   !    5.473006  24     7   1   1  0.00000
  60   0.000000   5.473006   0.000000   !    5.473006  25     7   1   1  0.00000
  60   0.000000   0.000000  -5.473006   !    5.473006  26     7   1   1  0.00000
  60   0.000000  -5.473006   0.000000   !    5.473006  27     7   1   1  0.00000
  12  -5.760000  -2.736503   0.000000   !    6.376994  28     6   2   3  0.00000
  12   5.760000   0.000000   2.736503   !    6.376994  29     2   2   2  0.00000
  12  -5.760000   0.000000  -2.736503   !    6.376994  30     8   2   2  0.00000
  12   5.760000   2.736503   0.000000   !    6.376994  31     4   2   3  0.00000
  12  -5.760000   2.736503   0.000000   !    6.376994  32     4   2   3  0.00000
  12  -5.760000   0.000000   2.736503   !    6.376994  33     2   2   2  0.00000
  12   5.760000  -2.736503   0.000000   !    6.376994  34     6   2   3  0.00000
  12   5.760000   0.000000  -2.736503   !    6.376994  35     8   2   2  0.00000
  12  -1.920000   5.473006  -2.736503   !    6.413162  36     2   2   2  0.00000
  12  -1.920000  -2.736503  -5.473006   !    6.413162  37     4   2   3  0.00000
  12   1.920000  -2.736503   5.473006   !    6.413162  38     4   2   3  0.00000
  12   1.920000  -5.473006   2.736503   !    6.413162  39     8   2   2  0.00000
  12   1.920000   2.736503   5.473006   !    6.413162  40     6   2   3  0.00000
  12  -1.920000  -5.473006  -2.736503   !    6.413162  41     2   2   2  0.00000
  12  -1.920000   2.736503  -5.473006   !    6.413162  42     6   2   3  0.00000
  12   1.920000   5.473006  -2.736503   !    6.413162  43     2   2   2  0.00000
  12  -1.920000  -2.736503   5.473006   !    6.413162  44     4   2   3  0.00000
  12  -1.920000   5.473006   2.736503   !    6.413162  45     8   2   2  0.00000
  12  -1.920000   2.736503   5.473006   !    6.413162  46     6   2   3  0.00000
  12  -1.920000  -5.473006   2.736503   !    6.413162  47     8   2   2  0.00000
  12   1.920000   2.736503  -5.473006   !    6.413162  48     6   2   3  0.00000
  12   1.920000  -2.736503  -5.473006   !    6.413162  49     4   2   3  0.00000
  12   1.920000   5.473006   2.736503   !    6.413162  50     8   2   2  0.00000
  12   1.920000  -5.473006  -2.736503   !    6.413162  51     2   2   2  0.00000
  60  -3.840000  -5.473006   0.000000   !    6.685761  52     7   1   1  0.00000
  60  -3.840000   5.473006   0.000000   !    6.685761  53     7   1   1  0.00000
  60   3.840000   0.000000   5.473006   !    6.685761  54     7   1   1  0.00000
  60   3.840000  -5.473006   0.000000   !    6.685761  55     7   1   1  0.00000
  60   3.840000   5.473006   0.000000   !    6.685761  56     7   1   1  0.00000
  60  -3.840000   0.000000  -5.473006   !    6.685761  57     7   1   1  0.00000
  60   3.840000   0.000000  -5.473006   !    6.685761  58     7   1   1  0.00000
  60  -3.840000   0.000000   5.473006   !    6.685761  59     7   1   1  0.00000
  60   7.680000   0.000000   0.000000   !    7.680000  60     1   1   1  0.00000
  60  -7.680000   0.000000   0.000000   !    7.680000  61     1   1   1  0.00000
  60   0.000000   5.473006  -5.473006   !    7.740000  62     1   1   1  0.00000
  60   0.000000  -5.473006  -5.473006   !    7.740000  63     1   1   1  0.00000
  60   0.000000   5.473006   5.473006   !    7.740000  64     1   1   1  0.00000
  60   0.000000  -5.473006   5.473006   !    7.740000  65     1   1   1  0.00000
  12   5.760000   5.473006   2.736503   !    8.403562  66     8   2   2  0.00000
  12  -5.760000  -5.473006   2.736503   !    8.403562  67     8   2   2  0.00000
  12  -5.760000   2.736503  -5.473006   !    8.403562  68     6   2   3  0.00000
  12   5.760000   2.736503  -5.473006   !    8.403562  69     6   2   3  0.00000
  12   5.760000  -2.736503   5.473006   !    8.403562  70     4   2   3  0.00000
  12   5.760000   2.736503   5.473006   !    8.403562  71     6   2   3  0.00000
  12  -5.760000   5.473006   2.736503   !    8.403562  72     8   2   2  0.00000
  12   5.760000  -5.473006  -2.736503   !    8.403562  73     2   2   2  0.00000
  12   5.760000  -2.736503  -5.473006   !    8.403562  74     4   2   3  0.00000
  12  -5.760000  -2.736503   5.473006   !    8.403562  75     4   2   3  0.00000
  12   5.760000  -5.473006   2.736503   !    8.403562  76     8   2   2  0.00000
  12  -5.760000   2.736503   5.473006   !    8.403562  77     6   2   3  0.00000
  12   5.760000   5.473006  -2.736503   !    8.403562  78     2   2   2  0.00000
  12  -5.760000  -5.473006  -2.736503   !    8.403562  79     2   2   2  0.00000
  12  -5.760000  -2.736503  -5.473006   !    8.403562  80     4   2   3  0.00000
  12  -5.760000   5.473006  -2.736503   !    8.403562  81     2   2   2  0.00000
  12  -1.920000   8.209510   0.000000   !    8.431041  82     6   2   3  0.00000
  12  -1.920000  -8.209510   0.000000   !    8.431041  83     4   2   3  0.00000
  12   1.920000   0.000000  -8.209510   !    8.431041  84     2   2   2  0.00000
  12  -1.920000   0.000000  -8.209510   !    8.431041  85     2   2   2  0.00000
  12   1.920000   0.000000   8.209510   !    8.431041  86     8   2   2  0.00000
  12  -1.920000   0.000000   8.209510   !    8.431041  87     8   2   2  0.00000
  12   1.920000   8.209510   0.000000   !    8.431041  88     6   2   3  0.00000
  12   1.920000  -8.209510   0.000000   !    8.431041  89     4   2   3  0.00000
  60   7.680000  -2.736503   2.736503   !    8.599959  90     3   1   1  0.00000
  60   7.680000   2.736503  -2.736503   !    8.599959  91     3   1   1  0.00000
  60   7.680000   2.736503   2.736503   !    8.599959  92     5   1   1  0.00000
  60  -7.680000  -2.736503  -2.736503   !    8.599959  93     5   1   1  0.00000
  60  -7.680000  -2.736503   2.736503   !    8.599959  94     3   1   1  0.00000
  60  -7.680000   2.736503   2.736503   !    8.599959  95     5   1   1  0.00000
  60   7.680000  -2.736503  -2.736503   !    8.599959  96     5   1   1  0.00000
  60  -7.680000   2.736503  -2.736503   !    8.599959  97     3   1   1  0.00000
  60  -3.840000   5.473006  -5.473006   !    8.640208  98     1   1   1  0.00000
  60   3.840000  -5.473006  -5.473006   !    8.640208  99     1   1   1  0.00000
  60   3.840000   5.473006   5.473006   !    8.640208 100     1   1   1  0.00000
  60   3.840000   5.473006  -5.473006   !    8.640208 101     1   1   1  0.00000
  60  -3.840000   5.473006   5.473006   !    8.640208 102     1   1   1  0.00000
  60   3.840000  -5.473006   5.473006   !    8.640208 103     1   1   1  0.00000
  60  -3.840000  -5.473006  -5.473006   !    8.640208 104     1   1   1  0.00000
  60  -3.840000  -5.473006   5.473006   !    8.640208 105     1   1   1  0.00000
  60   0.000000   8.209510  -2.736503   !    8.653583 106     5   1   1  0.00000
  60   0.000000   2.736503   8.209510   !    8.653583 107     3   1   1  0.00000
  60   0.000000  -2.736503  -8.209510   !    8.653583 108     3   1   1  0.00000
  60   0.000000  -8.209510   2.736503   !    8.653583 109     5   1   1  0.00000
  60   0.000000   8.209510   2.736503   !    8.653583 110     3   1   1  0.00000
  60   0.000000   2.736503  -8.209510   !    8.653583 111     5   1   1  0.00000
  60   0.000000  -2.736503   8.209510   !    8.653583 112     5   1   1  0.00000
  60   0.000000  -8.209510  -2.736503   !    8.653583 113     3   1   1  0.00000
  60   7.680000   0.000000   5.473006   !    9.430599 114     7   1   1  0.00000
  60  -7.680000   5.473006   0.000000   !    9.430599 115     7   1   1  0.00000
  60   7.680000  -5.473006   0.000000   !    9.430599 116     7   1   1  0.00000
  60   7.680000   5.473006   0.000000   !    9.430599 117     7   1   1  0.00000
  60  -7.680000   0.000000  -5.473006   !    9.430599 118     7   1   1  0.00000
  60   7.680000   0.000000  -5.473006   !    9.430599 119     7   1   1  0.00000
  60  -7.680000   0.000000   5.473006   !    9.430599 120     7   1   1  0.00000
  60  -7.680000  -5.473006   0.000000   !    9.430599 121     7   1   1  0.00000
  60  -3.840000  -8.209510  -2.736503   !    9.467317 122     3   1   1  0.00000
  60   3.840000   8.209510   2.736503   !    9.467317 123     3   1   1  0.00000
  60   3.840000   2.736503   8.209510   !    9.467317 124     3   1   1  0.00000
  60   3.840000   8.209510  -2.736503   !    9.467317 125     5   1   1  0.00000
  60   3.840000  -8.209510  -2.736503   !    9.467317 126     3   1   1  0.00000
  60  -3.840000   8.209510   2.736503   !    9.467317 127     3   1   1  0.00000
  60  -3.840000   2.736503   8.209510   !    9.467317 128     3   1   1  0.00000
  60   3.840000  -8.209510   2.736503   !    9.467317 129     5   1   1  0.00000
  60  -3.840000   8.209510  -2.736503   !    9.467317 130     5   1   1  0.00000
  60  -3.840000  -8.209510   2.736503   !    9.467317 131     5   1   1  0.00000
  60  -3.840000  -2.736503  -8.209510   !    9.467317 132     3   1   1  0.00000
  60   3.840000  -2.736503   8.209510   !    9.467317 133     5   1   1  0.00000
  60   3.840000  -2.736503  -8.209510   !    9.467317 134     3   1   1  0.00000
  60  -3.840000   2.736503  -8.209510   !    9.467317 135     5   1   1  0.00000
  60   3.840000   2.736503  -8.209510   !    9.467317 136     5   1   1  0.00000
  60  -3.840000  -2.736503   8.209510   !    9.467317 137     5   1   1  0.00000
  12   9.600000  -2.736503   0.000000   !    9.982407 138     6   2   3  0.00000
  12   9.600000   0.000000   2.736503   !    9.982407 139     2   2   2  0.00000
  12   9.600000   2.736503   0.000000   !    9.982407 140     4   2   3  0.00000
  12   9.600000   0.000000  -2.736503   !    9.982407 141     8   2   2  0.00000
  12  -9.600000   0.000000  -2.736503   !    9.982407 142     8   2   2  0.00000
  12  -9.600000   0.000000   2.736503   !    9.982407 143     2   2   2  0.00000
  12  -9.600000   2.736503   0.000000   !    9.982407 144     4   2   3  0.00000
  12  -9.600000  -2.736503   0.000000   !    9.982407 145     6   2   3  0.00000
  12   5.760000   0.000000   8.209510   !   10.028641 146     8   2   2  0.00000
  12  -5.760000   8.209510   0.000000   !   10.028641 147     6   2   3  0.00000
  12   5.760000   8.209510   0.000000   !   10.028641 148     6   2   3  0.00000
  12  -5.760000   0.000000   8.209510   !   10.028641 149     8   2   2  0.00000
  12  -5.760000  -8.209510   0.000000   !   10.028641 150     4   2   3  0.00000
  12   5.760000   0.000000  -8.209510   !   10.028641 151     2   2   2  0.00000
  12   5.760000  -8.209510   0.000000   !   10.028641 152     4   2   3  0.00000
  12  -5.760000   0.000000  -8.209510   !   10.028641 153     2   2   2  0.00000
  12   1.920000  -5.473006  -8.209510   !   10.051679 154     8   2   2  0.00000
  12  -1.920000   8.209510   5.473006   !   10.051679 155     4   2   3  0.00000
  12  -1.920000  -5.473006  -8.209510   !   10.051679 156     8   2   2  0.00000
  12   1.920000  -8.209510  -5.473006   !   10.051679 157     6   2   3  0.00000
  12   1.920000  -8.209510   5.473006   !   10.051679 158     6   2   3  0.00000
  12  -1.920000  -8.209510  -5.473006   !   10.051679 159     6   2   3  0.00000
  12  -1.920000  -8.209510   5.473006   !   10.051679 160     6   2   3  0.00000
  12   1.920000   5.473006  -8.209510   !   10.051679 161     8   2   2  0.00000
  12  -1.920000   5.473006  -8.209510   !   10.051679 162     8   2   2  0.00000
  12   1.920000  -5.473006   8.209510   !   10.051679 163     2   2   2  0.00000
  12   1.920000   8.209510  -5.473006   !   10.051679 164     4   2   3  0.00000
  12   1.920000   5.473006   8.209510   !   10.051679 165     2   2   2  0.00000
  12  -1.920000  -5.473006   8.209510   !   10.051679 166     2   2   2  0.00000
  12  -1.920000   8.209510  -5.473006   !   10.051679 167     4   2   3  0.00000
  12   1.920000   8.209510   5.473006   !   10.051679 168     4   2   3  0.00000
  12  -1.920000   5.473006   8.209510   !   10.051679 169     2   2   2  0.00000
  60  -7.680000   5.473006  -5.473006   !   10.903669 170     1   1   1  0.00000
  60   7.680000   5.473006   5.473006   !   10.903669 171     1   1   1  0.00000
  60   7.680000   5.473006  -5.473006   !   10.903669 172     1   1   1  0.00000
  60   7.680000  -5.473006  -5.473006   !   10.903669 173     1   1   1  0.00000
  60  -7.680000  -5.473006  -5.473006   !   10.903669 174     1   1   1  0.00000
  60   7.680000  -5.473006   5.473006   !   10.903669 175     1   1   1  0.00000
  60  -7.680000   5.473006   5.473006   !   10.903669 176     1   1   1  0.00000
  60  -7.680000  -5.473006   5.473006   !   10.903669 177     1   1   1  0.00000
  60   0.000000   0.000000 -10.946013   !   10.946013 178     1   1   1  0.00000
  60   0.000000 -10.946013   0.000000   !   10.946013 179     1   1   1  0.00000
  60   0.000000  10.946013   0.000000   !   10.946013 180     1   1   1  0.00000
  60   0.000000   0.000000  10.946013   !   10.946013 181     1   1   1  0.00000
  12  -9.600000  -5.473006  -2.736503   !   11.384298 182     2   2   2  0.00000
  12  -9.600000  -2.736503   5.473006   !   11.384298 183     4   2   3  0.00000
  12  -9.600000   5.473006  -2.736503   !   11.384298 184     2   2   2  0.00000
  12  -9.600000   2.736503   5.473006   !   11.384298 185     6   2   3  0.00000
  12   9.600000   2.736503  -5.473006   !   11.384298 186     6   2   3  0.00000
  12   9.600000   5.473006  -2.736503   !   11.384298 187     2   2   2  0.00000
  12  -9.600000  -5.473006   2.736503   !   11.384298 188     8   2   2  0.00000
  12  -9.600000  -2.736503  -5.473006   !   11.384298 189     4   2   3  0.00000
  12   9.600000  -2.736503   5.473006   !   11.384298 190     4   2   3  0.00000
  12   9.600000   2.736503   5.473006   !   11.384298 191     6   2   3  0.00000
  12  -9.600000   5.473006   2.736503   !   11.384298 192     8   2   2  0.00000
  12   9.600000  -5.473006  -2.736503   !   11.384298 193     2   2   2  0.00000
  12   9.600000   5.473006   2.736503   !   11.384298 194     8   2   2  0.00000
  12   9.600000  -5.473006   2.736503   !   11.384298 195     8   2   2  0.00000
  12  -9.600000   2.736503  -5.473006   !   11.384298 196     6   2   3  0.00000
  12   9.600000  -2.736503  -5.473006   !   11.384298 197     4   2   3  0.00000
  12  -5.760000   8.209510   5.473006   !   11.424861 198     4   2   3  0.00000
  12   5.760000  -8.209510  -5.473006   !   11.424861 199     6   2   3  0.00000
  12  -5.760000  -8.209510   5.473006   !   11.424861 200     6   2   3  0.00000
  12   5.760000   8.209510   5.473006   !   11.424861 201     4   2   3  0.00000
  12   5.760000  -5.473006   8.209510   !   11.424861 202     2   2   2  0.00000
  12   5.760000  -5.473006  -8.209510   !   11.424861 203     8   2   2  0.00000
  12  -5.760000  -8.209510  -5.473006   !   11.424861 204     6   2   3  0.00000
  12  -5.760000   5.473006   8.209510   !   11.424861 205     2   2   2  0.00000
  12   5.760000   8.209510  -5.473006   !   11.424861 206     4   2   3  0.00000
  12   5.760000   5.473006  -8.209510   !   11.424861 207     8   2   2  0.00000
  12   5.760000  -8.209510   5.473006   !   11.424861 208     6   2   3  0.00000
  12  -5.760000  -5.473006  -8.209510   !   11.424861 209     8   2   2  0.00000
  12  -5.760000  -5.473006   8.209510   !   11.424861 210     2   2   2  0.00000
  12   5.760000   5.473006   8.209510   !   11.424861 211     2   2   2  0.00000
  12  -5.760000   5.473006  -8.209510   !   11.424861 212     8   2   2  0.00000
  12  -5.760000   8.209510  -5.473006   !   11.424861 213     4   2   3  0.00000
  12  -1.920000   2.736503  10.946013   !   11.445088 214     4   2   3  0.00000
  12   1.920000  10.946013  -2.736503   !   11.445088 215     8   2   2  0.00000
  12   1.920000  -2.736503 -10.946013   !   11.445088 216     6   2   3  0.00000
  12   1.920000   2.736503 -10.946013   !   11.445088 217     4   2   3  0.00000
  12   1.920000  10.946013   2.736503   !   11.445088 218     2   2   2  0.00000
  12  -1.920000  -2.736503 -10.946013   !   11.445088 219     6   2   3  0.00000
  12   1.920000  -2.736503  10.946013   !   11.445088 220     6   2   3  0.00000
  12   1.920000 -10.946013   2.736503   !   11.445088 221     2   2   2  0.00000
  12  -1.920000  10.946013  -2.736503   !   11.445088 222     8   2   2  0.00000
  12   1.920000 -10.946013  -2.736503   !   11.445088 223     8   2   2  0.00000
  12  -1.920000  -2.736503  10.946013   !   11.445088 224     6   2   3  0.00000
  12   1.920000   2.736503  10.946013   !   11.445088 225     4   2   3  0.00000
  12  -1.920000 -10.946013   2.736503   !   11.445088 226     2   2   2  0.00000
  12  -1.920000   2.736503 -10.946013   !   11.445088 227     4   2   3  0.00000
  12  -1.920000 -10.946013  -2.736503   !   11.445088 228     8   2   2  0.00000
  12  -1.920000  10.946013   2.736503   !   11.445088 229     2   2   2  0.00000
  60 -11.520000   0.000000   0.000000   !   11.520000 230     1   1   1  0.00000
  60  11.520000   0.000000   0.000000   !   11.520000 231     1   1   1  0.00000
  60  -7.680000   2.736503   8.209510   !   11.570086 232     3   1   1  0.00000
  60   7.680000  -2.736503   8.209510   !   11.570086 233     5   1   1  0.00000
  60   7.680000  -8.209510   2.736503   !   11.570086 234     5   1   1  0.00000
  60  -7.680000   8.209510  -2.736503   !   11.570086 235     5   1   1  0.00000
  60  -7.680000   2.736503  -8.209510   !   11.570086 236     5   1   1  0.00000
  60   7.680000  -2.736503  -8.209510   !   11.570086 237     3   1   1  0.00000
  60   7.680000  -8.209510  -2.736503   !   11.570086 238     3   1   1  0.00000
  60   7.680000   8.209510   2.736503   !   11.570086 239     3   1   1  0.00000
  60  -7.680000  -2.736503  -8.209510   !   11.570086 240     3   1   1  0.00000
  60   7.680000   8.209510  -2.736503   !   11.570086 241     5   1   1  0.00000
  60   7.680000   2.736503  -8.209510   !   11.570086 242     5   1   1  0.00000
  60  -7.680000  -8.209510  -2.736503   !   11.570086 243     3   1   1  0.00000
  60   7.680000   2.736503   8.209510   !   11.570086 244     3   1   1  0.00000
  60  -7.680000  -8.209510   2.736503   !   11.570086 245     5   1   1  0.00000
  60  -7.680000  -2.736503   8.209510   !   11.570086 246     5   1   1  0.00000
  60  -7.680000   8.209510   2.736503   !   11.570086 247     3   1   1  0.00000
  60   3.840000 -10.946013   0.000000   !   11.600034 248     1   1   1  0.00000
  60   3.840000  10.946013   0.000000   !   11.600034 249     1   1   1  0.00000
  60  -3.840000   0.000000 -10.946013   !   11.600034 250     1   1   1  0.00000
  60  -3.840000 -10.946013   0.000000   !   11.600034 251     1   1   1  0.00000
  60  -3.840000  10.946013   0.000000   !   11.600034 252     1   1   1  0.00000
  60   3.840000   0.000000  10.946013   !   11.600034 253     1   1   1  0.00000
  60   3.840000   0.000000 -10.946013   !   11.600034 254     1   1   1  0.00000
  60  -3.840000   0.000000  10.946013   !   11.600034 255     1   1   1  0.00000

 ipr   iapot
   0     1
   1     1
   2     2
   3     3

 ia ib Za Zb   Angle(a,O,b)

 Cluster charge =    0.00000  Vsphere =    0.00000 eV


 ---- Tensor_shape ------------------------------------------------------------------------------------------------------------

  Internal basis, z along c :

  Dipole-dipole matrix shape :

      1  0   2  0   0  3
      2  0   1  0   0 -3
      0 -3   0  3   4  0

  Absorbing atom basis :

  Dipole-dipole matrix shape :

      1  0   0  2   0  0
      0 -2   3  0   0  0
      0  0   0  0   4  0

 ldip = ( 1 1 1)

 ---- Atom_selec ------------------------------------------------------------------------------------------------------

  Rsort =    4.310 A
  nx = 20
  natome =   9, igrpt =   1, Cluster_comp = F, Cluster_mag = T

 ia   Z  it  igr ipr iap     posx      posy      posz   igrpt PtGrName  Atom_comp  Atom_mag         Axe_atom
  1  60   1    1   1   1   0.00000   0.00000   0.00000    1      1         F         T   0.00000   0.00000   1.00000
  2  12   2    8   2   2  -1.92000   0.00000  -2.73650    1      1         F         T   0.00000   0.00000   1.00000
  3  12   2    4   3   3   1.92000   2.73650   0.00000    1      1         F         T   0.00000   0.00000   1.00000
  4  12   2    4   3   4  -1.92000   2.73650   0.00000    1      1         F         T   0.00000   0.00000   1.00000
  5  12   2    6   3   5   1.92000  -2.73650   0.00000    1      1         F         T   0.00000   0.00000   1.00000
  6  12   2    6   3   6  -1.92000  -2.73650   0.00000    1      1         F         T   0.00000   0.00000   1.00000
  7  12   2    2   2   7   1.92000   0.00000   2.73650    1      1         F         T   0.00000   0.00000   1.00000
  8  12   2    8   2   8   1.92000   0.00000  -2.73650    1      1         F         T   0.00000   0.00000   1.00000
  9  12   2    2   2   9  -1.92000   0.00000   2.73650    1      1         F         T   0.00000   0.00000   1.00000

 Atom rotation matrices :

  Atom :      1                       2                       3                       4
     1.000  0.000  0.000     1.000  0.000  0.000     1.000  0.000  0.000     1.000  0.000  0.000
     0.000  1.000  0.000     0.000  1.000  0.000     0.000  1.000  0.000     0.000  1.000  0.000
     0.000  0.000  1.000     0.000  0.000  1.000     0.000  0.000  1.000     0.000  0.000  1.000

  Atom :      5                       6                       7                       8
     1.000  0.000  0.000     1.000  0.000  0.000     1.000  0.000  0.000     1.000  0.000  0.000
     0.000  1.000  0.000     0.000  1.000  0.000     0.000  1.000  0.000     0.000  1.000  0.000
     0.000  0.000  1.000     0.000  0.000  1.000     0.000  0.000  1.000     0.000  0.000  1.000

  Atom :      9
     1.000  0.000  0.000
     0.000  1.000  0.000
     0.000  0.000  1.000

 Atom  ia_eq  is_eq
   1      1  1
   2      2  1
   3      3  1
   4      4  1
   5      5  1
   6      6  1
   7      7  1
   8      8  1
   9      9  1

 Useful representation number  1 :

   Number of the corresponding representation : 1 x 1

   Orbital belonging to the representation :
    0  0  1    0  0  2    1 -1  1    1 -1  2    1  0  1    1  0  2    1  1  1    1  1  2    2 -2  1    2 -2  2    2 -1  1    2 -1  2    2  0  1    2  0  2    2  1  1    2  1  2    2  2  1    2  2  2    3 -3  1    3 -3  2    3 -2  1    3 -2  2    3 -1  1    3 -1  2    3  0  1    3  0  2    3  1  1    3  1  2    3  2  1    3  2  2
    3  3  1    3  3  2

     is  Symmetry    Character
      1        E   1.000  0.000
      1        E   1.000  0.000

 ---- Reseau -----------------------------------------------------------------------------------------------------------

 npr =  5420, npoint =  5743, npso =  5743
 natome =   9

 ---- Raymuf -----------------------------------------------------------------------------------------------------------

 Vrop =    -12.735 eV

 Rmtg : muffin-tin radius
 Rmtsd : Radius for the density of state calculation

 ipr    Rn     Rnorm     Dab     Rdem     Rayop     Rv0     Rmtsd     Rmtg    nrmtg
  1  1.83182  2.03821  3.34288  1.67144  1.95327  2.19290  1.95327  1.95327    509
  2  1.51106  1.68130  3.34288  1.67144  1.69207  1.85625  1.69207  1.69207    501
  3  1.51106  1.68130  3.34288  1.67144  1.69207  1.69209  1.69207  1.69207    501

 ---- Potrmt -----------------------------------------------------------------------------------------------------------

   Z    ch(u)    ch(d)   ch_ion  Vmft(u)  Vmft(d)   Ionic radius
  60   30.471   29.467   -1.348  -12.738  -12.732      0.995
  12    6.031    6.031    1.348  -12.735  -12.735      0.670
  12    6.031    6.031    1.348  -12.735  -12.735      0.670

 ---- En_dep ------------------------------------------------------------------------------------------------------------

  ia     Z    n  l    E_core   n  l     E_val   zero at infinity
  1     60    5  1    -22.640  6  0     -8.789
  2     12    2  1    -47.857  3  0    -10.044
  3     12    2  1    -47.857  3  0    -10.044

 Starting energy =  -16.044 eV,    zero at  -4.00 eV

 ---- Chg_agr ------------------------------------------------------------------------------------------------------------

 Number of valence electrons =   31.301
 Number of core electrons    =  254.834
 Total                       =  286.135
 Charge from outer sphere    =    4.374
 Sum of atomic number        =  288
 Initial charge              =    0.000
 Cluster charge              =    1.865

 ia   Z     ch_val    ch_core   ch_total     ch_out   Atom charge
  1  60      5.841     53.709     59.550      0.402      0.450
  2  12      1.984      9.999     11.984      0.691      0.016
  3  12      1.984      9.999     11.984      0.691      0.016

chg_level for neutral absorber= 2.990

chg_level for excited absorber= 3.991

 ---- Potcomp ----------------------------------------------------------------------------------------------------------

     VmoyF =   -12.261 eV,      Vmoyc =    -4.729 eV

 ---- Write_state ------------------------------------------------------------------------------------------------------------

 Sum of atomic numbers =  288, Reference charge =   286.135

 Cycle  1,   Fermi energy =  -3.478 eV,  Cluster Energy_KS =   -128.859 eV
         Level val excite =  -3.564 eV
         Level val absorb =  -3.564 eV

  At the Fermi level :

             ia   Z   Energy_KS      Charge  pop_orb_val(l)   l    Radius
              1  60     -25.135       0.413       3.729       3   1.95327
              2  12      -7.080       0.053       0.711       0   1.69207
              3  12      -7.080       0.053       0.711       0   1.69207

 ---- En_DFT ----------------------------------------------------------------------------------------------------------

 Cluster energy:  -819479.515 eV

  ia    Energ_atom      Energ_KS   delta_En_coeur   Fonc_exc     Fonc_coul      Vxc_int
   1   -199778.682       -25.135         0.000     -5790.790    201645.224     -7682.467
   2     -5091.205        -7.080         0.000      -423.855      5219.548      -559.279
   3     -5091.189        -7.080         0.000      -423.854      5219.532      -559.277

 Sum   -819479.515      -128.859         0.000    -24858.581    827459.054    -32966.979

 E_cut =   -3.56435 eV

 ---- Agregat ----------------------------------------------------------------------------------------------------------

 Index of the absorbing atom, iaabs =  1

 Point group : m'm'm        number = 44
   Non magnetic corresponding point group   : mmm      (D2h  )
   Subgroup not multiplied by time reversal : 2/m      (C2h  )

 iopsymc =
                                         E :  1
        C3_111, -C3_111, C3_1-11, -C3_1-11 :  0 0 0 0
      C3_-111, -C3_-111, C3_11-1, -C3_11-1 :  0 0 0 0
                   C2_110, C2_-110, C2_101 :  0 0 0
                  C2_-101, C2_011, C2_0-11 :  0 0 0
                             C4x, C4y, C4z :  0 0 0
                          -C4x, -C4y, -C4z :  0 0 0
                             C2x, C2y, C2z : -1-1 1
                                         i :  1
                             S4x, S4y, S4z :  0 0 0
                          -S4x, -S4y, -S4z :  0 0 0
    iC3_111, -iC3_111, iC3_1-11, -iC3_1-11 :  0 0 0 0
  iC3_-111, -iC3_-111, iC3_11-1, -iC3_11-1 :  0 0 0 0
                                mx, my, mz : -1-1 1
                       d_011, d_101, d_110 :  0 0 0
                    d_01-1, d_10-1, d_1-10 :  0 0 0
                      C3z, -C3z, C6z, -C6z :  0 0 0 0
                      S3z, -S3z, S6z, -S6z :  0 0 0 0
              d_030, C2_030, d_060, C2_060 :  0 0 0 0
              d_120, C2_120, d_150, C2_150 :  0 0 0 0

 Point group used : 2/m      (C2h  )

 iopsymr =
                                         E :  1
        C3_111, -C3_111, C3_1-11, -C3_1-11 :  0 0 0 0
      C3_-111, -C3_-111, C3_11-1, -C3_11-1 :  0 0 0 0
                   C2_110, C2_-110, C2_101 :  0 0 0
                  C2_-101, C2_011, C2_0-11 :  0 0 0
                             C4x, C4y, C4z :  0 0 0
                          -C4x, -C4y, -C4z :  0 0 0
                             C2x, C2y, C2z :  0 0 1
                                         i :  1
                             S4x, S4y, S4z :  0 0 0
                          -S4x, -S4y, -S4z :  0 0 0
    iC3_111, -iC3_111, iC3_1-11, -iC3_1-11 :  0 0 0 0
  iC3_-111, -iC3_-111, iC3_11-1, -iC3_11-1 :  0 0 0 0
                                mx, my, mz :  0 0 1
                       d_011, d_101, d_110 :  0 0 0
                    d_01-1, d_10-1, d_1-10 :  0 0 0
                      C3z, -C3z, C6z, -C6z :  0 0 0 0
                      S3z, -S3z, S6z, -S6z :  0 0 0 0
              d_030, C2_030, d_060, C2_060 :  0 0 0 0
              d_120, C2_120, d_150, C2_150 :  0 0 0 0

 Character table :
       1 24 25 42
       1  1  1  1                                                                                                                                    
       1 -1  1 -1                                                                                                                                    
       1  1 -1 -1                                                                                                                                    
       1 -1 -1  1                                                                                                                                    

 Symmetry code:
    1        E
   24      C2z
   25        i
   42       mz

 Transformation matrices :
    R1 : internal orthonormal bases with z along c, x along b x c
         but for trigonal symmetry where z is along the hexagonal axis,
         used for the tensorial expansion.
    R2 : internal orthonormal bases used for the electronic structure calculation

 Transformation Crystal Bases - Bases R1 :
    14.62648  0.00000  0.00000
     0.00000 14.62648  0.00000
     0.00000  0.00000  7.25655

 Transformation Crystal Normalized Bases - Bases R1 :
     1.00000  0.00000  0.00000
     0.00000  1.00000  0.00000
     0.00000  0.00000  1.00000

 Rotation Bases R1 - Bases R2 :
     0.00000  0.00000 -1.00000
    -0.70711  0.70711  0.00000
     0.70711  0.70711  0.00000

 Inverse matrix :
     0.00000 -0.70711  0.70711
     0.00000  0.70711  0.70711
    -1.00000  0.00000  0.00000

 Transformation Crystal Bases - Bases R2 :
     0.00000  0.00000 -7.25655
   -10.34248 10.34248  0.00000
    10.34248 10.34248  0.00000

 Inverse matrix :
     0.00000 -0.04834  0.04834
     0.00000  0.04834  0.04834
    -0.13781  0.00000  0.00000

 Atom positions in order, in the internal R2 bases
   Z      posx       posy       posz          dista    ia   igr ity ipr  chargat
  60   0.000000   0.000000   0.000000   !    0.000000   1     1   0   0  0.00000
  12  -1.920000   0.000000  -2.736503   !    3.342880   2     8   2   2  0.00000
  12   1.920000   2.736503   0.000000   !    3.342880   3     4   2   3  0.00000
  12  -1.920000   2.736503   0.000000   !    3.342880   4     4   2   3  0.00000
  12   1.920000  -2.736503   0.000000   !    3.342880   5     6   2   3  0.00000
  12  -1.920000  -2.736503   0.000000   !    3.342880   6     6   2   3  0.00000
  12   1.920000   0.000000   2.736503   !    3.342880   7     2   2   2  0.00000
  12   1.920000   0.000000  -2.736503   !    3.342880   8     8   2   2  0.00000
  12  -1.920000   0.000000   2.736503   !    3.342880   9     2   2   2  0.00000
  60   3.840000   0.000000   0.000000   !    3.840000  10     1   1   1  0.00000
  60  -3.840000   0.000000   0.000000   !    3.840000  11     1   1   1  0.00000
  60   0.000000   2.736503  -2.736503   !    3.870000  12     3   1   1  0.00000
  60   0.000000  -2.736503   2.736503   !    3.870000  13     3   1   1  0.00000
  60   0.000000   2.736503   2.736503   !    3.870000  14     5   1   1  0.00000
  60   0.000000  -2.736503  -2.736503   !    3.870000  15     5   1   1  0.00000
  60   3.840000   2.736503   2.736503   !    5.451835  16     5   1   1  0.00000
  60   3.840000  -2.736503  -2.736503   !    5.451835  17     5   1   1  0.00000
  60  -3.840000  -2.736503  -2.736503   !    5.451835  18     5   1   1  0.00000
  60   3.840000   2.736503  -2.736503   !    5.451835  19     3   1   1  0.00000
  60  -3.840000   2.736503  -2.736503   !    5.451835  20     3   1   1  0.00000
  60   3.840000  -2.736503   2.736503   !    5.451835  21     3   1   1  0.00000
  60  -3.840000  -2.736503   2.736503   !    5.451835  22     3   1   1  0.00000
  60  -3.840000   2.736503   2.736503   !    5.451835  23     5   1   1  0.00000
  60   0.000000   0.000000   5.473006   !    5.473006  24     7   1   1  0.00000
  60   0.000000   5.473006   0.000000   !    5.473006  25     7   1   1  0.00000
  60   0.000000   0.000000  -5.473006   !    5.473006  26     7   1   1  0.00000
  60   0.000000  -5.473006   0.000000   !    5.473006  27     7   1   1  0.00000
  12  -5.760000  -2.736503   0.000000   !    6.376994  28     6   2   3  0.00000
  12   5.760000   0.000000   2.736503   !    6.376994  29     2   2   2  0.00000
  12  -5.760000   0.000000  -2.736503   !    6.376994  30     8   2   2  0.00000
  12   5.760000   2.736503   0.000000   !    6.376994  31     4   2   3  0.00000
  12  -5.760000   2.736503   0.000000   !    6.376994  32     4   2   3  0.00000
  12  -5.760000   0.000000   2.736503   !    6.376994  33     2   2   2  0.00000
  12   5.760000  -2.736503   0.000000   !    6.376994  34     6   2   3  0.00000
  12   5.760000   0.000000  -2.736503   !    6.376994  35     8   2   2  0.00000
  12  -1.920000   5.473006  -2.736503   !    6.413162  36     2   2   2  0.00000
  12  -1.920000  -2.736503  -5.473006   !    6.413162  37     4   2   3  0.00000
  12   1.920000  -2.736503   5.473006   !    6.413162  38     4   2   3  0.00000
  12   1.920000  -5.473006   2.736503   !    6.413162  39     8   2   2  0.00000
  12   1.920000   2.736503   5.473006   !    6.413162  40     6   2   3  0.00000
  12  -1.920000  -5.473006  -2.736503   !    6.413162  41     2   2   2  0.00000
  12  -1.920000   2.736503  -5.473006   !    6.413162  42     6   2   3  0.00000
  12   1.920000   5.473006  -2.736503   !    6.413162  43     2   2   2  0.00000
  12  -1.920000  -2.736503   5.473006   !    6.413162  44     4   2   3  0.00000
  12  -1.920000   5.473006   2.736503   !    6.413162  45     8   2   2  0.00000
  12  -1.920000   2.736503   5.473006   !    6.413162  46     6   2   3  0.00000
  12  -1.920000  -5.473006   2.736503   !    6.413162  47     8   2   2  0.00000
  12   1.920000   2.736503  -5.473006   !    6.413162  48     6   2   3  0.00000
  12   1.920000  -2.736503  -5.473006   !    6.413162  49     4   2   3  0.00000
  12   1.920000   5.473006   2.736503   !    6.413162  50     8   2   2  0.00000
  12   1.920000  -5.473006  -2.736503   !    6.413162  51     2   2   2  0.00000
  60  -3.840000  -5.473006   0.000000   !    6.685761  52     7   1   1  0.00000
  60  -3.840000   5.473006   0.000000   !    6.685761  53     7   1   1  0.00000
  60   3.840000   0.000000   5.473006   !    6.685761  54     7   1   1  0.00000
  60   3.840000  -5.473006   0.000000   !    6.685761  55     7   1   1  0.00000
  60   3.840000   5.473006   0.000000   !    6.685761  56     7   1   1  0.00000
  60  -3.840000   0.000000  -5.473006   !    6.685761  57     7   1   1  0.00000
  60   3.840000   0.000000  -5.473006   !    6.685761  58     7   1   1  0.00000
  60  -3.840000   0.000000   5.473006   !    6.685761  59     7   1   1  0.00000
  60   7.680000   0.000000   0.000000   !    7.680000  60     1   1   1  0.00000
  60  -7.680000   0.000000   0.000000   !    7.680000  61     1   1   1  0.00000
  60   0.000000   5.473006  -5.473006   !    7.740000  62     1   1   1  0.00000
  60   0.000000  -5.473006  -5.473006   !    7.740000  63     1   1   1  0.00000
  60   0.000000   5.473006   5.473006   !    7.740000  64     1   1   1  0.00000
  60   0.000000  -5.473006   5.473006   !    7.740000  65     1   1   1  0.00000
  12   5.760000   5.473006   2.736503   !    8.403562  66     8   2   2  0.00000
  12  -5.760000  -5.473006   2.736503   !    8.403562  67     8   2   2  0.00000
  12  -5.760000   2.736503  -5.473006   !    8.403562  68     6   2   3  0.00000
  12   5.760000   2.736503  -5.473006   !    8.403562  69     6   2   3  0.00000
  12   5.760000  -2.736503   5.473006   !    8.403562  70     4   2   3  0.00000
  12   5.760000   2.736503   5.473006   !    8.403562  71     6   2   3  0.00000
  12  -5.760000   5.473006   2.736503   !    8.403562  72     8   2   2  0.00000
  12   5.760000  -5.473006  -2.736503   !    8.403562  73     2   2   2  0.00000
  12   5.760000  -2.736503  -5.473006   !    8.403562  74     4   2   3  0.00000
  12  -5.760000  -2.736503   5.473006   !    8.403562  75     4   2   3  0.00000
  12   5.760000  -5.473006   2.736503   !    8.403562  76     8   2   2  0.00000
  12  -5.760000   2.736503   5.473006   !    8.403562  77     6   2   3  0.00000
  12   5.760000   5.473006  -2.736503   !    8.403562  78     2   2   2  0.00000
  12  -5.760000  -5.473006  -2.736503   !    8.403562  79     2   2   2  0.00000
  12  -5.760000  -2.736503  -5.473006   !    8.403562  80     4   2   3  0.00000
  12  -5.760000   5.473006  -2.736503   !    8.403562  81     2   2   2  0.00000
  12  -1.920000   8.209510   0.000000   !    8.431041  82     6   2   3  0.00000
  12  -1.920000  -8.209510   0.000000   !    8.431041  83     4   2   3  0.00000
  12   1.920000   0.000000  -8.209510   !    8.431041  84     2   2   2  0.00000
  12  -1.920000   0.000000  -8.209510   !    8.431041  85     2   2   2  0.00000
  12   1.920000   0.000000   8.209510   !    8.431041  86     8   2   2  0.00000
  12  -1.920000   0.000000   8.209510   !    8.431041  87     8   2   2  0.00000
  12   1.920000   8.209510   0.000000   !    8.431041  88     6   2   3  0.00000
  12   1.920000  -8.209510   0.000000   !    8.431041  89     4   2   3  0.00000
  60   7.680000  -2.736503   2.736503   !    8.599959  90     3   1   1  0.00000
  60   7.680000   2.736503  -2.736503   !    8.599959  91     3   1   1  0.00000
  60   7.680000   2.736503   2.736503   !    8.599959  92     5   1   1  0.00000
  60  -7.680000  -2.736503  -2.736503   !    8.599959  93     5   1   1  0.00000
  60  -7.680000  -2.736503   2.736503   !    8.599959  94     3   1   1  0.00000
  60  -7.680000   2.736503   2.736503   !    8.599959  95     5   1   1  0.00000
  60   7.680000  -2.736503  -2.736503   !    8.599959  96     5   1   1  0.00000
  60  -7.680000   2.736503  -2.736503   !    8.599959  97     3   1   1  0.00000
  60  -3.840000   5.473006  -5.473006   !    8.640208  98     1   1   1  0.00000
  60   3.840000  -5.473006  -5.473006   !    8.640208  99     1   1   1  0.00000
  60   3.840000   5.473006   5.473006   !    8.640208 100     1   1   1  0.00000
  60   3.840000   5.473006  -5.473006   !    8.640208 101     1   1   1  0.00000
  60  -3.840000   5.473006   5.473006   !    8.640208 102     1   1   1  0.00000
  60   3.840000  -5.473006   5.473006   !    8.640208 103     1   1   1  0.00000
  60  -3.840000  -5.473006  -5.473006   !    8.640208 104     1   1   1  0.00000
  60  -3.840000  -5.473006   5.473006   !    8.640208 105     1   1   1  0.00000
  60   0.000000   8.209510  -2.736503   !    8.653583 106     5   1   1  0.00000
  60   0.000000   2.736503   8.209510   !    8.653583 107     3   1   1  0.00000
  60   0.000000  -2.736503  -8.209510   !    8.653583 108     3   1   1  0.00000
  60   0.000000  -8.209510   2.736503   !    8.653583 109     5   1   1  0.00000
  60   0.000000   8.209510   2.736503   !    8.653583 110     3   1   1  0.00000
  60   0.000000   2.736503  -8.209510   !    8.653583 111     5   1   1  0.00000
  60   0.000000  -2.736503   8.209510   !    8.653583 112     5   1   1  0.00000
  60   0.000000  -8.209510  -2.736503   !    8.653583 113     3   1   1  0.00000
  60   7.680000   0.000000   5.473006   !    9.430599 114     7   1   1  0.00000
  60  -7.680000   5.473006   0.000000   !    9.430599 115     7   1   1  0.00000
  60   7.680000  -5.473006   0.000000   !    9.430599 116     7   1   1  0.00000
  60   7.680000   5.473006   0.000000   !    9.430599 117     7   1   1  0.00000
  60  -7.680000   0.000000  -5.473006   !    9.430599 118     7   1   1  0.00000
  60   7.680000   0.000000  -5.473006   !    9.430599 119     7   1   1  0.00000
  60  -7.680000   0.000000   5.473006   !    9.430599 120     7   1   1  0.00000
  60  -7.680000  -5.473006   0.000000   !    9.430599 121     7   1   1  0.00000
  60  -3.840000  -8.209510  -2.736503   !    9.467317 122     3   1   1  0.00000
  60   3.840000   8.209510   2.736503   !    9.467317 123     3   1   1  0.00000
  60   3.840000   2.736503   8.209510   !    9.467317 124     3   1   1  0.00000
  60   3.840000   8.209510  -2.736503   !    9.467317 125     5   1   1  0.00000
  60   3.840000  -8.209510  -2.736503   !    9.467317 126     3   1   1  0.00000
  60  -3.840000   8.209510   2.736503   !    9.467317 127     3   1   1  0.00000
  60  -3.840000   2.736503   8.209510   !    9.467317 128     3   1   1  0.00000
  60   3.840000  -8.209510   2.736503   !    9.467317 129     5   1   1  0.00000
  60  -3.840000   8.209510  -2.736503   !    9.467317 130     5   1   1  0.00000
  60  -3.840000  -8.209510   2.736503   !    9.467317 131     5   1   1  0.00000
  60  -3.840000  -2.736503  -8.209510   !    9.467317 132     3   1   1  0.00000
  60   3.840000  -2.736503   8.209510   !    9.467317 133     5   1   1  0.00000
  60   3.840000  -2.736503  -8.209510   !    9.467317 134     3   1   1  0.00000
  60  -3.840000   2.736503  -8.209510   !    9.467317 135     5   1   1  0.00000
  60   3.840000   2.736503  -8.209510   !    9.467317 136     5   1   1  0.00000
  60  -3.840000  -2.736503   8.209510   !    9.467317 137     5   1   1  0.00000
  12   9.600000  -2.736503   0.000000   !    9.982407 138     6   2   3  0.00000
  12   9.600000   0.000000   2.736503   !    9.982407 139     2   2   2  0.00000
  12   9.600000   2.736503   0.000000   !    9.982407 140     4   2   3  0.00000
  12   9.600000   0.000000  -2.736503   !    9.982407 141     8   2   2  0.00000
  12  -9.600000   0.000000  -2.736503   !    9.982407 142     8   2   2  0.00000
  12  -9.600000   0.000000   2.736503   !    9.982407 143     2   2   2  0.00000
  12  -9.600000   2.736503   0.000000   !    9.982407 144     4   2   3  0.00000
  12  -9.600000  -2.736503   0.000000   !    9.982407 145     6   2   3  0.00000
  12   5.760000   0.000000   8.209510   !   10.028641 146     8   2   2  0.00000
  12  -5.760000   8.209510   0.000000   !   10.028641 147     6   2   3  0.00000
  12   5.760000   8.209510   0.000000   !   10.028641 148     6   2   3  0.00000
  12  -5.760000   0.000000   8.209510   !   10.028641 149     8   2   2  0.00000
  12  -5.760000  -8.209510   0.000000   !   10.028641 150     4   2   3  0.00000
  12   5.760000   0.000000  -8.209510   !   10.028641 151     2   2   2  0.00000
  12   5.760000  -8.209510   0.000000   !   10.028641 152     4   2   3  0.00000
  12  -5.760000   0.000000  -8.209510   !   10.028641 153     2   2   2  0.00000
  12   1.920000  -5.473006  -8.209510   !   10.051679 154     8   2   2  0.00000
  12  -1.920000   8.209510   5.473006   !   10.051679 155     4   2   3  0.00000
  12  -1.920000  -5.473006  -8.209510   !   10.051679 156     8   2   2  0.00000
  12   1.920000  -8.209510  -5.473006   !   10.051679 157     6   2   3  0.00000
  12   1.920000  -8.209510   5.473006   !   10.051679 158     6   2   3  0.00000
  12  -1.920000  -8.209510  -5.473006   !   10.051679 159     6   2   3  0.00000
  12  -1.920000  -8.209510   5.473006   !   10.051679 160     6   2   3  0.00000
  12   1.920000   5.473006  -8.209510   !   10.051679 161     8   2   2  0.00000
  12  -1.920000   5.473006  -8.209510   !   10.051679 162     8   2   2  0.00000
  12   1.920000  -5.473006   8.209510   !   10.051679 163     2   2   2  0.00000
  12   1.920000   8.209510  -5.473006   !   10.051679 164     4   2   3  0.00000
  12   1.920000   5.473006   8.209510   !   10.051679 165     2   2   2  0.00000
  12  -1.920000  -5.473006   8.209510   !   10.051679 166     2   2   2  0.00000
  12  -1.920000   8.209510  -5.473006   !   10.051679 167     4   2   3  0.00000
  12   1.920000   8.209510   5.473006   !   10.051679 168     4   2   3  0.00000
  12  -1.920000   5.473006   8.209510   !   10.051679 169     2   2   2  0.00000
  60  -7.680000   5.473006  -5.473006   !   10.903669 170     1   1   1  0.00000
  60   7.680000   5.473006   5.473006   !   10.903669 171     1   1   1  0.00000
  60   7.680000   5.473006  -5.473006   !   10.903669 172     1   1   1  0.00000
  60   7.680000  -5.473006  -5.473006   !   10.903669 173     1   1   1  0.00000
  60  -7.680000  -5.473006  -5.473006   !   10.903669 174     1   1   1  0.00000
  60   7.680000  -5.473006   5.473006   !   10.903669 175     1   1   1  0.00000
  60  -7.680000   5.473006   5.473006   !   10.903669 176     1   1   1  0.00000
  60  -7.680000  -5.473006   5.473006   !   10.903669 177     1   1   1  0.00000
  60   0.000000   0.000000 -10.946013   !   10.946013 178     1   1   1  0.00000
  60   0.000000 -10.946013   0.000000   !   10.946013 179     1   1   1  0.00000
  60   0.000000  10.946013   0.000000   !   10.946013 180     1   1   1  0.00000
  60   0.000000   0.000000  10.946013   !   10.946013 181     1   1   1  0.00000
  12  -9.600000  -5.473006  -2.736503   !   11.384298 182     2   2   2  0.00000
  12  -9.600000  -2.736503   5.473006   !   11.384298 183     4   2   3  0.00000
  12  -9.600000   5.473006  -2.736503   !   11.384298 184     2   2   2  0.00000
  12  -9.600000   2.736503   5.473006   !   11.384298 185     6   2   3  0.00000
  12   9.600000   2.736503  -5.473006   !   11.384298 186     6   2   3  0.00000
  12   9.600000   5.473006  -2.736503   !   11.384298 187     2   2   2  0.00000
  12  -9.600000  -5.473006   2.736503   !   11.384298 188     8   2   2  0.00000
  12  -9.600000  -2.736503  -5.473006   !   11.384298 189     4   2   3  0.00000
  12   9.600000  -2.736503   5.473006   !   11.384298 190     4   2   3  0.00000
  12   9.600000   2.736503   5.473006   !   11.384298 191     6   2   3  0.00000
  12  -9.600000   5.473006   2.736503   !   11.384298 192     8   2   2  0.00000
  12   9.600000  -5.473006  -2.736503   !   11.384298 193     2   2   2  0.00000
  12   9.600000   5.473006   2.736503   !   11.384298 194     8   2   2  0.00000
  12   9.600000  -5.473006   2.736503   !   11.384298 195     8   2   2  0.00000
  12  -9.600000   2.736503  -5.473006   !   11.384298 196     6   2   3  0.00000
  12   9.600000  -2.736503  -5.473006   !   11.384298 197     4   2   3  0.00000
  12  -5.760000   8.209510   5.473006   !   11.424861 198     4   2   3  0.00000
  12   5.760000  -8.209510  -5.473006   !   11.424861 199     6   2   3  0.00000
  12  -5.760000  -8.209510   5.473006   !   11.424861 200     6   2   3  0.00000
  12   5.760000   8.209510   5.473006   !   11.424861 201     4   2   3  0.00000
  12   5.760000  -5.473006   8.209510   !   11.424861 202     2   2   2  0.00000
  12   5.760000  -5.473006  -8.209510   !   11.424861 203     8   2   2  0.00000
  12  -5.760000  -8.209510  -5.473006   !   11.424861 204     6   2   3  0.00000
  12  -5.760000   5.473006   8.209510   !   11.424861 205     2   2   2  0.00000
  12   5.760000   8.209510  -5.473006   !   11.424861 206     4   2   3  0.00000
  12   5.760000   5.473006  -8.209510   !   11.424861 207     8   2   2  0.00000
  12   5.760000  -8.209510   5.473006   !   11.424861 208     6   2   3  0.00000
  12  -5.760000  -5.473006  -8.209510   !   11.424861 209     8   2   2  0.00000
  12  -5.760000  -5.473006   8.209510   !   11.424861 210     2   2   2  0.00000
  12   5.760000   5.473006   8.209510   !   11.424861 211     2   2   2  0.00000
  12  -5.760000   5.473006  -8.209510   !   11.424861 212     8   2   2  0.00000
  12  -5.760000   8.209510  -5.473006   !   11.424861 213     4   2   3  0.00000
  12  -1.920000   2.736503  10.946013   !   11.445088 214     4   2   3  0.00000
  12   1.920000  10.946013  -2.736503   !   11.445088 215     8   2   2  0.00000
  12   1.920000  -2.736503 -10.946013   !   11.445088 216     6   2   3  0.00000
  12   1.920000   2.736503 -10.946013   !   11.445088 217     4   2   3  0.00000
  12   1.920000  10.946013   2.736503   !   11.445088 218     2   2   2  0.00000
  12  -1.920000  -2.736503 -10.946013   !   11.445088 219     6   2   3  0.00000
  12   1.920000  -2.736503  10.946013   !   11.445088 220     6   2   3  0.00000
  12   1.920000 -10.946013   2.736503   !   11.445088 221     2   2   2  0.00000
  12  -1.920000  10.946013  -2.736503   !   11.445088 222     8   2   2  0.00000
  12   1.920000 -10.946013  -2.736503   !   11.445088 223     8   2   2  0.00000
  12  -1.920000  -2.736503  10.946013   !   11.445088 224     6   2   3  0.00000
  12   1.920000   2.736503  10.946013   !   11.445088 225     4   2   3  0.00000
  12  -1.920000 -10.946013   2.736503   !   11.445088 226     2   2   2  0.00000
  12  -1.920000   2.736503 -10.946013   !   11.445088 227     4   2   3  0.00000
  12  -1.920000 -10.946013  -2.736503   !   11.445088 228     8   2   2  0.00000
  12  -1.920000  10.946013   2.736503   !   11.445088 229     2   2   2  0.00000
  60 -11.520000   0.000000   0.000000   !   11.520000 230     1   1   1  0.00000
  60  11.520000   0.000000   0.000000   !   11.520000 231     1   1   1  0.00000
  60  -7.680000   2.736503   8.209510   !   11.570086 232     3   1   1  0.00000
  60   7.680000  -2.736503   8.209510   !   11.570086 233     5   1   1  0.00000
  60   7.680000  -8.209510   2.736503   !   11.570086 234     5   1   1  0.00000
  60  -7.680000   8.209510  -2.736503   !   11.570086 235     5   1   1  0.00000
  60  -7.680000   2.736503  -8.209510   !   11.570086 236     5   1   1  0.00000
  60   7.680000  -2.736503  -8.209510   !   11.570086 237     3   1   1  0.00000
  60   7.680000  -8.209510  -2.736503   !   11.570086 238     3   1   1  0.00000
  60   7.680000   8.209510   2.736503   !   11.570086 239     3   1   1  0.00000
  60  -7.680000  -2.736503  -8.209510   !   11.570086 240     3   1   1  0.00000
  60   7.680000   8.209510  -2.736503   !   11.570086 241     5   1   1  0.00000
  60   7.680000   2.736503  -8.209510   !   11.570086 242     5   1   1  0.00000
  60  -7.680000  -8.209510  -2.736503   !   11.570086 243     3   1   1  0.00000
  60   7.680000   2.736503   8.209510   !   11.570086 244     3   1   1  0.00000
  60  -7.680000  -8.209510   2.736503   !   11.570086 245     5   1   1  0.00000
  60  -7.680000  -2.736503   8.209510   !   11.570086 246     5   1   1  0.00000
  60  -7.680000   8.209510   2.736503   !   11.570086 247     3   1   1  0.00000
  60   3.840000 -10.946013   0.000000   !   11.600034 248     1   1   1  0.00000
  60   3.840000  10.946013   0.000000   !   11.600034 249     1   1   1  0.00000
  60  -3.840000   0.000000 -10.946013   !   11.600034 250     1   1   1  0.00000
  60  -3.840000 -10.946013   0.000000   !   11.600034 251     1   1   1  0.00000
  60  -3.840000  10.946013   0.000000   !   11.600034 252     1   1   1  0.00000
  60   3.840000   0.000000  10.946013   !   11.600034 253     1   1   1  0.00000
  60   3.840000   0.000000 -10.946013   !   11.600034 254     1   1   1  0.00000
  60  -3.840000   0.000000  10.946013   !   11.600034 255     1   1   1  0.00000

 ipr   iapot
   0     1
   1     1
   2     2
   3     3

 ia ib Za Zb   Angle(a,O,b)

 Cluster charge =    0.00000  Vsphere =    0.00000 eV


 ---- Tensor_shape ------------------------------------------------------------------------------------------------------------

  Internal basis, z along c :

  Dipole-dipole matrix shape :

      1  0   2  0   0  3
      2  0   1  0   0 -3
      0 -3   0  3   4  0

  Absorbing atom basis :

  Dipole-dipole matrix shape :

      1  0   0  2   0  0
      0 -2   3  0   0  0
      0  0   0  0   4  0

 ldip = ( 1 1 1)

 Absorption before the edge :
 Site  Z      fpp (per atom)
   1  60  9.17580E+00
   2  12  2.52754E-01
   3  12  2.52754E-01

 Total :  4.85695E+02 nbr. of electron

 ---- Prepdafs ---------------------------------------------------------------------------------------------------------

  (h,k,l) ThetaBragg  d_hkl (A)    Polarization angles        poldafse     vecdafse       poldafss     vecdafss

  5  0  0    36.566     1.548    90.000   0.000  45.000   0.05491 0.00000  -0.04073   0.00000 0.00000   0.04073
                                                          0.02880 0.00000   0.03883  -0.04834 0.00000   0.03883
                                                          0.05805 0.00000   0.07826   0.09744 0.00000   0.07826

  2  0  0    13.786     3.870    90.000   0.000  45.000   0.06640 0.00000  -0.01629   0.00000 0.00000   0.01629
                                                          0.01152 0.00000   0.04695  -0.04834 0.00000   0.04695
                                                          0.02322 0.00000   0.09464   0.09744 0.00000   0.09464

  0  0  1    13.896     3.840    90.000   0.000  45.000   0.01161 0.00000   0.04693   0.04834 0.00000   0.04693
                                                         -0.01161 0.00000  -0.04693   0.04834 0.00000  -0.04693
                                                          0.13377 0.00000  -0.03310   0.00000 0.00000   0.03310

  1  1  0     9.701     5.473    90.000   0.000  45.000   0.05341 0.00000   0.02555   0.03418 0.00000   0.04184
                                                          0.04189 0.00000  -0.04184  -0.03418 0.00000  -0.02555
                                                          0.01642 0.00000   0.09605  -0.09744 0.00000   0.09605


  (h,k,l)  exp(i*Q.R_ia) (ia = 1,natomsym)
  5  0  0   1.00000E+00  0.00000E+00  -1.00000E+00  6.12303E-16   1.00000E+00  0.00000E+00  -1.00000E+00  6.12303E-16
  2  0  0   1.00000E+00  0.00000E+00   1.00000E+00 -2.44921E-16   1.00000E+00  0.00000E+00   1.00000E+00 -2.44921E-16
  0  0  1   1.00000E+00  0.00000E+00   1.00000E+00  0.00000E+00   1.00000E+00  0.00000E+00   1.00000E+00  0.00000E+00
  1  1  0   1.00000E+00  0.00000E+00  -1.00000E+00  1.22461E-16  -1.00000E+00  1.22461E-16   1.00000E+00 -2.44921E-16

 Attenuation factor for non resonant magnetic structure factor :
      General : fma =  1.000
      Orbital : Site    L/2S     (f_orb = (L/S)*f_spin)
                  1   -0.600
                  2    0.000
                  3    0.000

 Value of the structure factors per atom site :

 Site =  1, Z = 60

  (h,k,l)      f0              fp          fpp           f_spin         f_orb          Ph = Sum(exp(iQR))          Ph*f0*(eps_e.eps_s)    Ph*(fp+i*fpp)*(eps_e.eps_s) i*Ph_m*fma*(f_spin*vs+f_orb*vo)   vs = spin.vec_b             vo = spin.vec_a
  5  0  0  4.08601E+01    0.00000E+00  0.00000E+00   -2.93146E-03    3.51775E-03    0.00000E+00  1.22461E-15    0.00000E+00  8.33293E-30    0.00000E+00  0.00000E+00   -8.38409E-19 -2.73854E-03   -4.03139E-01  0.00000E+00    4.03139E-01  0.00000E+00
  2  0  0  5.33829E+01    0.00000E+00  0.00000E+00   -5.63782E-03    6.76538E-03    4.00000E+00 -4.89843E-16    1.18534E-14 -1.45157E-30    0.00000E+00  0.00000E+00    9.79423E-19  3.79471E-19   -7.79963E-02  0.00000E+00    7.79963E-02  0.00000E+00
  0  0  1  5.33159E+01    0.00000E+00  0.00000E+00   -5.62492E-03    6.74990E-03    4.00000E+00  0.00000E+00    9.46114E-15  0.00000E+00    0.00000E+00  0.00000E+00    0.00000E+00 -4.71938E-19   -2.77045E-02  0.00000E+00    3.97213E-01  0.00000E+00
  1  1  0  5.59108E+01    0.00000E+00  0.00000E+00   -6.07576E-03    7.29091E-03    0.00000E+00  0.00000E+00    0.00000E+00  0.00000E+00    0.00000E+00  0.00000E+00    5.64775E-19 -5.08220E-19   -3.95808E-02  0.00000E+00    3.95808E-02  0.00000E+00

 Site =  2, Z = 12

  (h,k,l)      f0              fp          fpp           f_spin         f_orb          Ph = Sum(exp(iQR))          Ph*f0*(eps_e.eps_s)    Ph*(fp+i*fpp)*(eps_e.eps_s) i*Ph_m*fma*(f_spin*vs+f_orb*vo)   vs = spin.vec_b             vo = spin.vec_a
  5  0  0  7.16313E+00    2.09302E-01  2.51763E-01    0.00000E+00    0.00000E+00   -2.38866E-15  0.00000E+00   -2.84944E-30  0.00000E+00   -8.32585E-32 -1.00149E-31    0.00000E+00  0.00000E+00   -4.03139E-01  0.00000E+00    4.03139E-01  0.00000E+00
  2  0  0  9.87311E+00    2.09302E-01  2.51763E-01    0.00000E+00    0.00000E+00   -2.00000E+00  4.89843E-16   -1.09614E-15  2.68467E-31   -2.32372E-17 -2.79513E-17    0.00000E+00  0.00000E+00   -7.79963E-02  0.00000E+00    7.79963E-02  0.00000E+00
  0  0  1  9.85343E+00    2.09302E-01  2.51763E-01    0.00000E+00    0.00000E+00   -2.00000E+00  2.44921E-16   -8.74266E-16  1.07063E-31   -1.85707E-17 -2.23382E-17    0.00000E+00  0.00000E+00   -2.77045E-02  0.00000E+00    3.97213E-01  0.00000E+00
  1  1  0  1.06699E+01    2.09302E-01  2.51763E-01    0.00000E+00    0.00000E+00   -2.00000E+00  4.89843E-16    1.18993E-15 -2.91440E-31    2.33419E-17  2.80772E-17    0.00000E+00  0.00000E+00   -3.95808E-02  0.00000E+00    3.95808E-02  0.00000E+00

 Site =  3, Z = 12

  (h,k,l)      f0              fp          fpp           f_spin         f_orb          Ph = Sum(exp(iQR))          Ph*f0*(eps_e.eps_s)    Ph*(fp+i*fpp)*(eps_e.eps_s) i*Ph_m*fma*(f_spin*vs+f_orb*vo)   vs = spin.vec_b             vo = spin.vec_a
  5  0  0  7.16313E+00    2.09302E-01  2.51763E-01    0.00000E+00    0.00000E+00   -2.38866E-15  0.00000E+00   -2.84944E-30  0.00000E+00   -8.32585E-32 -1.00149E-31    0.00000E+00  0.00000E+00   -4.03139E-01  0.00000E+00    4.03139E-01  0.00000E+00
  2  0  0  9.87311E+00    2.09302E-01  2.51763E-01    0.00000E+00    0.00000E+00   -2.00000E+00  4.89843E-16   -1.09614E-15  2.68467E-31   -2.32372E-17 -2.79513E-17    0.00000E+00  0.00000E+00   -7.79963E-02  0.00000E+00    7.79963E-02  0.00000E+00
  0  0  1  9.85343E+00    2.09302E-01  2.51763E-01    0.00000E+00    0.00000E+00   -2.00000E+00  2.44921E-16   -8.74266E-16  1.07063E-31   -1.85707E-17 -2.23382E-17    0.00000E+00  0.00000E+00   -2.77045E-02  0.00000E+00    3.97213E-01  0.00000E+00
  1  1  0  1.06699E+01    2.09302E-01  2.51763E-01    0.00000E+00    0.00000E+00    2.00000E+00 -4.89843E-16   -1.18993E-15  2.91440E-31   -2.33419E-17 -2.80772E-17    0.00000E+00  0.00000E+00   -3.95808E-02  0.00000E+00    3.95808E-02  0.00000E+00

  (h,k,l)   Total Structure factor
  5  0  0 -8.38409E-19   -2.73854E-03
  2  0  0  9.61563E-15   -5.55230E-17
  0  0  1  7.67547E-15   -4.51483E-17
  1  1  0  5.64775E-19   -5.08220E-19

 ---- Polond ---------------------------------------------------------------------------------------------------------

  Polarization and wave vectors in the internal basis R1 ( orthogonal basis, z along c crystal )

         ple            voe           pls            vos        type      weight_d weight_q

  0.00000  0.00000   0.00000   0.00000  0.00000   0.00000   xanes rectil  0.00000  0.00000
  0.00000  0.00000   0.00000   0.00000  0.00000   0.00000
  1.00000  0.00000   0.00000   1.00000  0.00000   0.00000

  0.80317  0.00000   0.00000   0.00000  0.00000   0.00000   dafs rectil 
  0.42126  0.00000   0.00000  -0.70711  0.00000   0.00000
  0.42126  0.00000   0.00000   0.70711  0.00000   0.00000

  0.97119  0.00000   0.00000   0.00000  0.00000   0.00000   dafs rectil 
  0.16850  0.00000   0.00000  -0.70711  0.00000   0.00000
  0.16850  0.00000   0.00000   0.70711  0.00000   0.00000

  0.16982  0.00000   0.00000   0.70711  0.00000   0.00000   dafs rectil 
 -0.16982  0.00000   0.00000   0.70711  0.00000   0.00000
  0.97073  0.00000   0.00000   0.00000  0.00000   0.00000

  0.78125  0.00000   0.00000   0.50000  0.00000   0.00000   dafs rectil 
  0.61274  0.00000   0.00000  -0.50000  0.00000   0.00000
  0.11915  0.00000   0.00000  -0.70711  0.00000   0.00000

 ---- Atom_selec ------------------------------------------------------------------------------------------------------

  Rsort =    4.310 A
  nx = 20
  natome =   4, igrpt =   5, Cluster_comp = F, Cluster_mag = T

 ia   Z  it  igr ipr iap     posx      posy      posz   igrpt PtGrName  Atom_comp  Atom_mag         Axe_atom
  1  60   0    1   0   1   0.00000   0.00000   0.00000    5      2/m       F         T   0.00000   0.00000   1.00000
  2  12   2    4   3   3   1.92000   2.73650   0.00000    3      m         F         T   0.00000   0.00000   1.00000
  3  12   2    6   3   5   1.92000  -2.73650   0.00000    3      m         F         T   0.00000   0.00000   1.00000
  4  12   2    2   2   7   1.92000   0.00000   2.73650    1      1         F         T   0.00000   0.00000   1.00000

 Atom rotation matrices :

  Atom :      1                       2                       3                       4
     1.000  0.000  0.000     1.000  0.000  0.000     1.000  0.000  0.000     1.000  0.000  0.000
     0.000  1.000  0.000     0.000  1.000  0.000     0.000  1.000  0.000     0.000  1.000  0.000
     0.000  0.000  1.000     0.000  0.000  1.000     0.000  0.000  1.000     0.000  0.000  1.000

 Atom  ia_eq  is_eq
   1      1  1
   2      3  1   6 24
   3      5  1   4 24
   4      7  1   2 25   8 42   9 24

 ---- Etafin -----------------------------------------------------------------------------------------------------------

 Useful representation number  1 :

   Number of the corresponding representation : 1 x 2

   Orbital belonging to the representation :
    0  0  1    2  0  1    2 -2  1    2  1  2    2 -1  2

     is  Symmetry    Character
      1        E   1.000  0.000
     24      C2z   1.000  0.000
     25        i   1.000  0.000
     42       mz   1.000  0.000
      1        E   1.000  0.000
     24      C2z  -1.000  0.000
     25        i   1.000  0.000
     42       mz  -1.000  0.000

 Useful representation number  2 :

   Number of the corresponding representation : 2 x 1

   Orbital belonging to the representation :
    2  1  1    2 -1  1    2  2  2    0  0  2    2  0  2

     is  Symmetry    Character
      1        E   1.000  0.000
     24      C2z  -1.000  0.000
     25        i   1.000  0.000
     42       mz  -1.000  0.000
      1        E   1.000  0.000
     24      C2z   1.000  0.000
     25        i   1.000  0.000
     42       mz   1.000  0.000

 ---- Reseau -----------------------------------------------------------------------------------------------------------

 npr =  3135, npoint =  3305, npso =  5554
 natome =   4

 ---- Laplac -----------------------------------------------------------------------------------------------------------

 nvois = 12

 iv  indpro  clapl * ad2
  0  0  0  0   -7.500000
  1 -1  0  0    1.333333
  2  1  0  0    1.333333
  3  0 -1  0    1.333333
  4  0  1  0    1.333333
  5  0  0 -1    1.333333
  6  0  0  1    1.333333
  7 -2  0  0   -0.083333
  8  2  0  0   -0.083333
  9  0 -2  0   -0.083333
 10  0  2  0   -0.083333
 11  0  0 -2   -0.083333
 12  0  0  2   -0.083333

 iv  indpro  cgrad * ad
  1 -1  0  0   -0.666667
  2  1  0  0    0.666667
  3  0 -1  0   -0.666667
  4  0  1  0    0.666667
  5  0  0 -1   -0.666667
  6  0  0  1    0.666667
  7 -2  0  0    0.083333
  8  2  0  0   -0.083333
  9  0 -2  0    0.083333
 10  0  2  0   -0.083333
 11  0  0 -2    0.083333
 12  0  0  2   -0.083333

 ---- Bordure ----------------------------------------------------------------------------------------------------------

     Atome  1, nbordf =   39, nbord =   83
     Atome  2, nbordf =   42, nbord =   75
     Atome  3, nbordf =   42, nbord =   75
     Atome  4, nbordf =   70, nbord =  120
 Outer sphere, nsortf =  537, nsort = 1763

 ---- Raymuf -----------------------------------------------------------------------------------------------------------

 Vrop =    -12.735 eV

 Rmtg : muffin-tin radius
 Rmtsd : Radius for the density of state calculation

 ipr    Rn     Rnorm     Dab     Rdem     Rayop     Rv0     Rmtsd     Rmtg    nrmtg
  0  1.82936  2.03215  3.34288  1.67144  1.92079  2.31818  1.92079  1.92079    508
  1  1.83182  2.03821  3.34288  1.67144  1.95327  2.23389  1.95327  1.95327    509
  2  1.51352  1.68130  3.34288  1.67144  1.69207  1.89095  1.69207  1.69207    501
  3  1.51352  1.68130  3.34288  1.67144  1.69207  3.34288  1.69207  1.69207    501

 ---- Potrmt -----------------------------------------------------------------------------------------------------------

   Z    ch(u)    ch(d)   ch_ion  Vmft(u)  Vmft(d)   Ionic radius
  60*  30.420   29.416   -1.482  -12.738  -12.732      0.995
  60   30.471   29.467   -1.348  -12.738  -12.732      0.995
  12    6.031    6.031    1.348  -12.735  -12.735      0.670
  12    6.031    6.031    1.348  -12.735  -12.735      0.670

 ---- Potcomp ----------------------------------------------------------------------------------------------------------

     VmoyF =   -12.291 eV,      Vmoyc =    -4.754 eV
 VmoyF_out =   -12.457 eV,  Vmoyc_out =    -4.909 eV

     Epsii =  5742.321 eV,  psi*psi =  0.971

 ---- Potex ------------------------------------------------------------------------------------------------------------

 Energ =  -5.00000 eV

 Vmoy = -12.20878 eV, Vmftabs(up) = -12.67274 eV, Vmftabs(dn) = -12.66721 eV

 Vmoy_out = -12.38162 eV

 lmaxso =   9

 ---- Sphere -----------------------------------------------------------------------------------------------------------

 iapr =  0, Z = 60, lmax = 3

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1    -1.813E-05  -1.827E-03  -4.412E-04
  0  0    1  2     0.000E+00   0.000E+00   0.000E+00
  0  0    2  1     0.000E+00   0.000E+00   0.000E+00
  0  0    2  2    -1.767E-05  -1.781E-03  -4.301E-04
  1 -1    1  1    -1.227E-06  -5.570E-03  -1.051E-03
  1 -1    1  2    -1.370E-05   9.736E-04   1.257E-04
  1 -1    2  1     0.000E+00   0.000E+00   0.000E+00
  1 -1    2  2    -2.058E-05  -4.088E-03  -8.530E-04
  1  0    1  1    -1.113E-05  -4.866E-03  -9.597E-04
  1  0    1  2    -1.366E-05   9.706E-04   1.253E-04
  1  0    2  1    -1.406E-05   9.746E-04   1.244E-04
  1  0    2  2    -1.083E-05  -4.764E-03  -9.393E-04
  1  1    1  1    -2.098E-05  -4.166E-03  -8.694E-04
  1  1    1  2     0.000E+00   0.000E+00   0.000E+00
  1  1    2  1    -1.401E-05   9.717E-04   1.240E-04
  1  1    2  2    -1.137E-06  -5.436E-03  -1.025E-03
  2 -2    1  1     5.612E-04  -1.771E-02  -1.979E-03
  2 -2    1  2    -3.316E-06   4.135E-06  -1.482E-05
  2 -2    2  1     0.000E+00   0.000E+00   0.000E+00
  2 -2    2  2     5.527E-04  -1.765E-02  -2.002E-03
  2 -1    1  1     5.596E-04  -1.771E-02  -1.986E-03
  2 -1    1  2    -4.060E-06   5.064E-06  -1.815E-05
  2 -1    2  1    -3.189E-06  -2.737E-07  -1.538E-05
  2 -1    2  2     5.543E-04  -1.765E-02  -1.994E-03
  2  0    1  1     5.579E-04  -1.771E-02  -1.994E-03
  2  0    1  2    -4.060E-06   5.064E-06  -1.815E-05
  2  0    2  1    -3.905E-06  -3.351E-07  -1.883E-05
  2  0    2  2     5.559E-04  -1.764E-02  -1.987E-03
  2  1    1  1     5.562E-04  -1.771E-02  -2.001E-03
  2  1    1  2    -3.314E-06   4.134E-06  -1.482E-05
  2  1    2  1    -3.904E-06  -3.350E-07  -1.883E-05
  2  1    2  2     5.575E-04  -1.764E-02  -1.979E-03
  2  2    1  1     5.546E-04  -1.770E-02  -2.009E-03
  2  2    1  2     0.000E+00   0.000E+00   0.000E+00
  2  2    2  1    -3.187E-06  -2.734E-07  -1.537E-05
  2  2    2  2     5.590E-04  -1.764E-02  -1.971E-03
  3 -3    1  1     6.253E-03  -3.233E-01  -6.423E-02
  3 -3    1  2    -3.784E-04   1.932E-02   3.799E-03
  3 -3    2  1     0.000E+00   0.000E+00   0.000E+00
  3 -3    2  2     4.165E-03  -2.159E-01  -4.299E-02
  3 -2    1  1     6.058E-03  -3.133E-01  -6.226E-02
  3 -2    1  2    -4.856E-04   2.479E-02   4.875E-03
  3 -2    2  1    -3.882E-04   1.976E-02   3.876E-03
  3 -2    2  2     4.294E-03  -2.225E-01  -4.428E-02
  3 -1    1  1     5.865E-03  -3.035E-01  -6.033E-02
  3 -1    1  2    -5.287E-04   2.699E-02   5.308E-03
  3 -1    2  1    -4.981E-04   2.536E-02   4.974E-03
  3 -1    2  2     4.421E-03  -2.290E-01  -4.556E-02
  3  0    1  1     5.674E-03  -2.937E-01  -5.841E-02
  3  0    1  2    -5.256E-04   2.683E-02   5.277E-03
  3  0    2  1    -5.424E-04   2.761E-02   5.416E-03
  3  0    2  2     4.547E-03  -2.354E-01  -4.682E-02
  3  1    1  1     5.486E-03  -2.841E-01  -5.652E-02
  3  1    1  2    -4.769E-04   2.435E-02   4.788E-03
  3  1    2  1    -5.392E-04   2.745E-02   5.384E-03
  3  1    2  2     4.672E-03  -2.417E-01  -4.806E-02
  3  2    1  1     5.299E-03  -2.746E-01  -5.465E-02
  3  2    1  2    -3.673E-04   1.875E-02   3.687E-03
  3  2    2  1    -4.893E-04   2.491E-02   4.885E-03
  3  2    2  2     4.795E-03  -2.480E-01  -4.929E-02
  3  3    1  1     5.115E-03  -2.652E-01  -5.280E-02
  3  3    1  2     0.000E+00   0.000E+00   0.000E+00
  3  3    2  1    -3.768E-04   1.918E-02   3.762E-03
  3  3    2  2     4.917E-03  -2.542E-01  -5.050E-02

 iapr =  1, Z = 60, lmax = 3

 iapr =  2, Z = 12, lmax = 3

 iapr =  3, Z = 12, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)         0  0  1               0  0  2               1 -1  1               1 -1  2               1  0  1               1  0  2               1  1  1               1  1  2               2 -2  1               2 -2  2               2 -1  1               2 -1  2               2  0  1               2  0  2               2  1  1               2  1  2               2  2  1               2  2  2
  0  0  1     0.000E+00 -2.468E-01   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -6.545E-07  3.905E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -6.042E-07 -8.960E-06   4.818E-07 -3.110E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -8.760E-07  9.440E-06  -4.203E-07  3.713E-04   0.000E+00  0.000E+00
  0  0  2     0.000E+00  0.000E+00   0.000E+00 -2.560E-01   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -1.764E-06  4.038E-04  -9.856E-07  1.073E-05   0.000E+00  0.000E+00   0.000E+00  0.000E+00   1.621E-06 -3.379E-04  -5.801E-07 -1.023E-05   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -2.100E-06  4.239E-04
  1 -1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  1 -1  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  1  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  1  0  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  1  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  1  1  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  2 -2  1     6.545E-07  3.905E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -1.618E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   3.082E-07  7.473E-04  -1.185E-07  1.741E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -2.631E-07 -7.605E-06   7.184E-07 -7.787E-05   0.000E+00  0.000E+00
  2 -2  2     0.000E+00  0.000E+00   1.764E-06  4.038E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -1.356E-02  -8.883E-08 -4.785E-06   0.000E+00  0.000E+00   0.000E+00  0.000E+00   1.117E-07  1.670E-04   3.144E-07  3.833E-06   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -6.355E-07 -8.804E-05
  2 -1  1     0.000E+00  0.000E+00   9.856E-07  1.073E-05   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   8.883E-08 -4.785E-06   0.000E+00 -1.561E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -7.091E-07  9.093E-04   9.192E-08  8.487E-05   0.000E+00  0.000E+00   0.000E+00  0.000E+00   2.423E-07 -8.814E-06
  2 -1  2     6.042E-07 -8.960E-06   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -3.082E-07  7.473E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -1.379E-02  -4.025E-09 -6.519E-06   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -7.710E-08  4.404E-05  -3.382E-07  3.502E-06   0.000E+00  0.000E+00
  2  0  1    -4.818E-07 -3.110E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   1.185E-07  1.741E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   4.025E-09 -6.519E-06   0.000E+00 -1.518E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   8.305E-07  9.089E-04  -1.317E-07  1.659E-04   0.000E+00  0.000E+00
  2  0  2     0.000E+00  0.000E+00  -1.621E-06 -3.379E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -1.117E-07  1.670E-04   7.091E-07  9.093E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -1.408E-02   1.010E-07 -7.927E-06   0.000E+00  0.000E+00   0.000E+00  0.000E+00   1.033E-07  1.759E-04
  2  1  1     0.000E+00  0.000E+00   5.801E-07 -1.023E-05   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -3.144E-07  3.833E-06  -9.192E-08  8.487E-05   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -1.010E-07 -7.927E-06   0.000E+00 -1.482E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -9.451E-08  7.440E-04
  2  1  2     8.760E-07  9.440E-06   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   2.631E-07 -7.605E-06   0.000E+00  0.000E+00   0.000E+00  0.000E+00   7.710E-08  4.404E-05  -8.305E-07  9.089E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -1.449E-02   2.838E-07 -4.514E-06   0.000E+00  0.000E+00
  2  2  1     4.203E-07  3.713E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -7.184E-07 -7.787E-05   0.000E+00  0.000E+00   0.000E+00  0.000E+00   3.382E-07  3.502E-06   1.317E-07  1.659E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -2.838E-07 -4.514E-06   0.000E+00 -1.458E-02   0.000E+00  0.000E+00
  2  2  2     0.000E+00  0.000E+00   2.100E-06  4.239E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   6.355E-07 -8.804E-05  -2.423E-07 -8.814E-06   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -1.033E-07  1.759E-04   9.451E-08  7.440E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -1.498E-02
  3 -3  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3 -3  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3 -2  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3 -2  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3 -1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3 -1  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3  0  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3  1  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3  2  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3  2  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3  3  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3  3  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00

 ---- Coabs ------------------------------------------------------------------------------------------------------------

 Threshold  L2

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  9.0367575539E-03 -7.3151377297E-37 -6.3617006713E-05  1.1283913903E-20 -8.3632506100E-21 -1.3031015255E-04
 -6.3617006713E-05 -1.1283913903E-20  9.0367575539E-03  0.0000000000E+00 -8.3632506100E-21  1.3031015255E-04
 -8.3632506100E-21  1.3031015255E-04 -8.3632506100E-21 -1.3031015255E-04  9.1663033934E-03  0.0000000000E+00

 Crystal Tensor_dd(ke,ks) (Mbarn)
  3.6147030216E-02  0.0000000000E+00  0.0000000000E+00  1.5046327691E-36  9.3287231681E-35  0.0000000000E+00
  0.0000000000E+00 -1.5046327691E-36  3.6147030216E-02  0.0000000000E+00 -3.3453002440E-20  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00 -3.3453002440E-20  0.0000000000E+00  3.6665213574E-02  0.0000000000E+00

 Convertion factor =  96.12735 (numb. of electron/Mbarn)

   Total signal

    Energy    (001)    
    -5.000  3.66652E-02

           r(500)ps_45  i(500)ps_45  r(200)ps_45  i(200)ps_45  r(001)ps_45  i(001)ps_45  r(110)ps_45  i(110)ps_45 
  Ampldafs  2.90897E-18 -9.50172E-03  1.88920E-03  2.31352E-19  2.58372E-17 -1.10569E-35  6.56013E-04  8.03358E-20

 ---- Potex ------------------------------------------------------------------------------------------------------------

 Energ =  -4.00000 eV

 Vmoy = -12.24192 eV, Vmftabs(up) = -12.70204 eV, Vmftabs(dn) = -12.69658 eV

 Vmoy_out = -12.41295 eV

 lmaxso =  10

 ---- Sphere -----------------------------------------------------------------------------------------------------------

 iapr =  0, Z = 60, lmax = 3

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1    -1.625E-05  -1.637E-03  -3.953E-04
  0  0    1  2     0.000E+00   0.000E+00   0.000E+00
  0  0    2  1     0.000E+00   0.000E+00   0.000E+00
  0  0    2  2    -1.589E-05  -1.602E-03  -3.868E-04
  1 -1    1  1    -1.091E-06  -4.692E-03  -8.852E-04
  1 -1    1  2    -1.161E-05   8.011E-04   1.020E-04
  1 -1    2  1     0.000E+00   0.000E+00   0.000E+00
  1 -1    2  2    -1.749E-05  -3.473E-03  -7.248E-04
  1  0    1  1    -9.477E-06  -4.113E-03  -8.116E-04
  1  0    1  2    -1.158E-05   7.989E-04   1.017E-04
  1  0    2  1    -1.190E-05   8.019E-04   1.010E-04
  1  0    2  2    -9.230E-06  -4.030E-03  -7.949E-04
  1  1    1  1    -1.782E-05  -3.538E-03  -7.383E-04
  1  1    1  2     0.000E+00   0.000E+00   0.000E+00
  1  1    2  1    -1.186E-05   7.996E-04   1.007E-04
  1  1    2  2    -1.018E-06  -4.584E-03  -8.646E-04
  2 -2    1  1     4.248E-04  -1.341E-02  -1.498E-03
  2 -2    1  2    -2.573E-06   5.141E-06  -1.099E-05
  2 -2    2  1     0.000E+00   0.000E+00   0.000E+00
  2 -2    2  2     4.182E-04  -1.335E-02  -1.514E-03
  2 -1    1  1     4.235E-04  -1.340E-02  -1.503E-03
  2 -1    1  2    -3.151E-06   6.296E-06  -1.346E-05
  2 -1    2  1    -2.477E-06   1.806E-06  -1.141E-05
  2 -1    2  2     4.194E-04  -1.335E-02  -1.509E-03
  2  0    1  1     4.222E-04  -1.340E-02  -1.509E-03
  2  0    1  2    -3.151E-06   6.295E-06  -1.346E-05
  2  0    2  1    -3.033E-06   2.212E-06  -1.397E-05
  2  0    2  2     4.206E-04  -1.335E-02  -1.503E-03
  2  1    1  1     4.209E-04  -1.340E-02  -1.514E-03
  2  1    1  2    -2.572E-06   5.139E-06  -1.099E-05
  2  1    2  1    -3.033E-06   2.212E-06  -1.397E-05
  2  1    2  2     4.219E-04  -1.335E-02  -1.497E-03
  2  2    1  1     4.196E-04  -1.340E-02  -1.520E-03
  2  2    1  2     0.000E+00   0.000E+00   0.000E+00
  2  2    2  1    -2.476E-06   1.806E-06  -1.141E-05
  2  2    2  2     4.231E-04  -1.335E-02  -1.492E-03
  3 -3    1  1     6.186E-03  -3.198E-01  -6.353E-02
  3 -3    1  2    -4.723E-04   2.420E-02   4.775E-03
  3 -3    2  1     0.000E+00   0.000E+00   0.000E+00
  3 -3    2  2     3.557E-03  -1.844E-01  -3.672E-02
  3 -2    1  1     5.919E-03  -3.061E-01  -6.083E-02
  3 -2    1  2    -6.026E-04   3.088E-02   6.093E-03
  3 -2    2  1    -4.849E-04   2.477E-02   4.874E-03
  3 -2    2  2     3.708E-03  -1.921E-01  -3.824E-02
  3 -1    1  1     5.657E-03  -2.927E-01  -5.818E-02
  3 -1    1  2    -6.526E-04   3.344E-02   6.598E-03
  3 -1    2  1    -6.187E-04   3.161E-02   6.219E-03
  3 -1    2  2     3.855E-03  -1.996E-01  -3.972E-02
  3  0    1  1     5.402E-03  -2.796E-01  -5.560E-02
  3  0    1  2    -6.452E-04   3.307E-02   6.523E-03
  3  0    2  1    -6.700E-04   3.423E-02   6.735E-03
  3  0    2  2     3.999E-03  -2.070E-01  -4.117E-02
  3  1    1  1     5.152E-03  -2.668E-01  -5.308E-02
  3  1    1  2    -5.824E-04   2.985E-02   5.888E-03
  3  1    2  1    -6.624E-04   3.384E-02   6.658E-03
  3  1    2  2     4.140E-03  -2.142E-01  -4.258E-02
  3  2    1  1     4.908E-03  -2.543E-01  -5.061E-02
  3  2    1  2    -4.461E-04   2.286E-02   4.510E-03
  3  2    2  1    -5.979E-04   3.054E-02   6.010E-03
  3  2    2  2     4.278E-03  -2.212E-01  -4.396E-02
  3  3    1  1     4.669E-03  -2.420E-01  -4.819E-02
  3  3    1  2     0.000E+00   0.000E+00   0.000E+00
  3  3    2  1    -4.580E-04   2.340E-02   4.604E-03
  3  3    2  2     4.412E-03  -2.281E-01  -4.532E-02

 iapr =  1, Z = 60, lmax = 3

 iapr =  2, Z = 12, lmax = 3

 iapr =  3, Z = 12, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)         0  0  1               0  0  2               1 -1  1               1 -1  2               1  0  1               1  0  2               1  1  1               1  1  2               2 -2  1               2 -2  2               2 -1  1               2 -1  2               2  0  1               2  0  2               2  1  1               2  1  2               2  2  1               2  2  2
  0  0  1     0.000E+00 -3.510E-01   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   9.699E-05  3.133E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -6.558E-06 -4.701E-06  -7.502E-05 -2.516E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   2.461E-06  5.471E-06   8.720E-05  3.031E-04   0.000E+00  0.000E+00
  0  0  2     0.000E+00  0.000E+00   0.000E+00 -3.625E-01   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   7.922E-05  3.530E-04   2.225E-06  7.077E-06   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -6.798E-05 -2.936E-04  -6.584E-06 -6.353E-06   0.000E+00  0.000E+00   0.000E+00  0.000E+00   8.769E-05  3.662E-04
  1 -1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  1 -1  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  1  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  1  0  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  1  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  1  1  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  2 -2  1    -9.699E-05  3.133E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -6.731E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   2.593E-06  3.800E-03  -6.295E-07 -3.348E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -1.300E-06 -8.743E-05   6.203E-06  4.154E-03   0.000E+00  0.000E+00
  2 -2  2     0.000E+00  0.000E+00  -7.922E-05  3.530E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -5.412E-02  -1.260E-07  1.579E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   6.067E-07 -2.682E-03   3.322E-06 -1.539E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -5.412E-06  3.687E-03
  2 -1  1     0.000E+00  0.000E+00  -2.225E-06  7.077E-06   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   1.260E-07  1.579E-04   0.000E+00 -6.278E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -6.129E-06  4.704E-03   1.013E-06  6.487E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   1.300E-06 -1.118E-04
  2 -1  2     6.558E-06 -4.701E-06   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -2.593E-06  3.800E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -5.397E-02   2.823E-07 -1.704E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -8.928E-07  5.749E-03  -3.378E-06 -1.626E-04   0.000E+00  0.000E+00
  2  0  1     7.502E-05 -2.516E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   6.295E-07 -3.348E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -2.823E-07 -1.704E-04   0.000E+00 -6.421E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   7.240E-06  4.709E-03  -6.995E-07 -3.061E-03   0.000E+00  0.000E+00
  2  0  2     0.000E+00  0.000E+00   6.798E-05 -2.936E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -6.067E-07 -2.682E-03   6.129E-06  4.704E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -5.865E-02   6.245E-07 -1.965E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   5.544E-07 -2.918E-03
  2  1  1     0.000E+00  0.000E+00   6.584E-06 -6.353E-06   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -3.322E-06 -1.539E-04  -1.013E-06  6.487E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -6.245E-07 -1.965E-04   0.000E+00 -5.883E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -1.217E-06  3.777E-03
  2  1  2    -2.461E-06  5.471E-06   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   1.300E-06 -8.743E-05   0.000E+00  0.000E+00   0.000E+00  0.000E+00   8.928E-07  5.749E-03  -7.240E-06  4.709E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -5.741E-02   1.355E-06  1.674E-04   0.000E+00  0.000E+00
  2  2  1    -8.720E-05  3.031E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -6.203E-06  4.154E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   3.378E-06 -1.626E-04   6.995E-07 -3.061E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -1.355E-06  1.674E-04   0.000E+00 -5.898E-02   0.000E+00  0.000E+00
  2  2  2     0.000E+00  0.000E+00  -8.769E-05  3.662E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   5.412E-06  3.687E-03  -1.300E-06 -1.118E-04   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -5.544E-07 -2.918E-03   1.217E-06  3.777E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -6.137E-02
  3 -3  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3 -3  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3 -2  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3 -2  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3 -1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3 -1  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3  0  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3  1  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3  2  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3  2  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3  3  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  3  3  2     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00

 ---- Coabs ------------------------------------------------------------------------------------------------------------

 Threshold  L2

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  2.0253537114E-02  0.0000000000E+00 -2.0672237683E-04  3.2222835133E-20 -2.4899612746E-20 -3.7211933713E-04
 -2.0672237683E-04 -3.2222835133E-20  2.0253537114E-02  0.0000000000E+00 -2.4899612746E-20  3.7211933713E-04
 -2.4899612746E-20  3.7211933713E-04 -2.4899612746E-20 -3.7211933713E-04  2.0621911705E-02  0.0000000000E+00

 Crystal Tensor_dd(ke,ks) (Mbarn)
  8.1014148455E-02  0.0000000000E+00  0.0000000000E+00  0.0000000000E+00  0.0000000000E+00  5.4210108624E-20
  0.0000000000E+00  0.0000000000E+00  8.1014148455E-02  0.0000000000E+00 -9.9598450982E-20  0.0000000000E+00
  3.7314892673E-34 -5.4210108624E-20 -9.9598450982E-20  0.0000000000E+00  8.2487646819E-02  0.0000000000E+00

 Convertion factor =  96.14166 (numb. of electron/Mbarn)

   Total signal

    Energy    (001)    
    -4.000  8.24876E-02

           r(500)ps_45  i(500)ps_45  r(200)ps_45  i(200)ps_45  r(001)ps_45  i(001)ps_45  r(110)ps_45  i(110)ps_45 
  Ampldafs  8.30821E-18 -2.71376E-02  5.37290E-03 -4.81315E-19 -2.09218E-18  1.13875E-18  2.13202E-03 -3.58873E-19

------------------------------------------------------------------------------------------------------------------------

 Subroutine time (sCPU)
    Lectur =      0.391    Reseau =      0.531    Potent =      0.406
    Ylm    =      0.016    Potex  =      0.234    Sphere =      7.531
    Mat    =    267.141    Tensor =      0.094    Coabs  =      0.063
    Rempli =      9.000    Triang =    240.625
    Total  =    278.266

 Total time =   0 h,  4 min, 38 sCPU
