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

 Ti K edge in rutile, using FLAPW potential                                                                                         

 Threshold: Titanium K1 edge                                                                                                        
 Radius =  3.00
 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 =   8.000   1.000  20.000   2.000  40.000
 Dipole component
 Non-relativistic calculation
 Non-magnetic calculation
 Real bases
 Finite difference method calculation
   iord = 4, ad =  0.25
   lmaxso0 = -5
   Eclie =  1.000 eV

 Calculation in double precision

 ngroup =    6, ntype = 2
   Non excited absorbing atom
   Crystal
   Absorbing atom taken as not excited for the symmetry calculation
   a, b, c =  4.59418  4.59418  2.95895
   alfa, beta, gamma =   90.000   90.000   90.000
    typ    posx      posy      posz      popats
     1   0.00000   0.00000   0.00000
     1   0.50000   0.50000   0.50000
     2   0.30500   0.30500   0.00000
     2   0.69500   0.69500   0.00000
     2   0.80500   0.19500   0.50000
     2   0.19500   0.80500   0.50000

 FLAPW potential not energy dependant

 Sequential calculation

 FDM atom radius = 1.000 0.533

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

   ipr =  1, Z = 22, natomsym =     2

  igr      posx     posy     posz          sym    code
    1    0.00000  0.00000  0.00000            E     1
    2    0.50000  0.50000  0.50000          C4z    18

   ipr =  2, Z =  8, natomsym =     4

  igr      posx     posy     posz          sym    code
    3    0.30500  0.30500  0.00000            E     1
    4    0.69500  0.69500  0.00000      C2_-110    11
    5    0.80500  0.19500  0.50000         -C4z    21
    6    0.19500  0.80500  0.50000          C4z    18

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

 E_edge =  4966.00 eV, WorkF =   3.95 eV

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

 Atom type                     Z  n  l  popatv
  1  Come from FLAPW          22
  2  Come from FLAPW           8

 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 = 2
   l_screening_orbital = 1
   Screening = 0.000

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

 iprabs =  1

  ipr  it    charge   popatm(1)  popatm(2)
   1   1    0.00000
   2   2    0.00000

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

 Cluster radius = 3.00 A, nb. of atom =   9
 Potential sup calculation: cluster radius = 7.14 A, nb. of atom = 153

 E_cut =   -5.00000 eV

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

 Index of the absorbing atom, iaabs =  1

 Point group : mmm      (D2h  )

 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

 Character table :
       1 24 23 22 25 42 41 40
       1  1  1  1  1  1  1  1                                                                                                                        
       1  1 -1 -1  1  1 -1 -1                                                                                                                        
       1 -1  1 -1  1 -1  1 -1                                                                                                                        
       1 -1 -1  1  1 -1 -1  1                                                                                                                        
       1  1  1  1 -1 -1 -1 -1                                                                                                                        
       1  1 -1 -1 -1 -1  1  1                                                                                                                        
       1 -1  1 -1 -1  1 -1  1                                                                                                                        
       1 -1 -1  1 -1  1  1 -1                                                                                                                        

 Symmetry code:
    1        E
   24      C2z
   23      C2y
   22      C2x
   25        i
   42       mz
   41       my
   40       mx

 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 :
     8.68175  0.00000  0.00000
     0.00000  8.68175  0.00000
     0.00000  0.00000  5.59161

 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 :
     0.70711  0.70711  0.00000
    -0.70711  0.70711  0.00000
     0.00000  0.00000  1.00000

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

 Transformation Crystal Bases - Bases R2 :
     6.13892  6.13892  0.00000
    -6.13892  6.13892  0.00000
     0.00000  0.00000  5.59161

 Inverse matrix :
     0.08145 -0.08145  0.00000
     0.08145  0.08145  0.00000
     0.00000  0.00000  0.17884

 Atom positions in order, in the internal R2 bases
   Z      posx       posy       posz          dista    ia   igr ity ipr  chargat
  22   0.000000   0.000000   0.000000   !    0.000000   1     1   1   1  0.00000
   8   0.000000   1.266946   1.479476   !    1.947820   2     5   2   2  0.00000
   8   0.000000  -1.266946  -1.479476   !    1.947820   3     6   2   2  0.00000
   8   0.000000  -1.266946   1.479476   !    1.947820   4     6   2   2  0.00000
   8   0.000000   1.266946  -1.479476   !    1.947820   5     5   2   2  0.00000
   8  -1.981633   0.000000   0.000000   !    1.981633   6     4   2   2  0.00000
   8   1.981633   0.000000   0.000000   !    1.981633   7     3   2   2  0.00000
  22   0.000000   0.000000  -2.958953   !    2.958953   8     1   1   1  0.00000
  22   0.000000   0.000000   2.958953   !    2.958953   9     1   1   1  0.00000
   8   1.266946   3.248579   0.000000   !    3.486892  10     4   2   2  0.00000
   8  -1.266946  -3.248579   0.000000   !    3.486892  11     3   2   2  0.00000
   8   1.266946  -3.248579   0.000000   !    3.486892  12     4   2   2  0.00000
   8  -1.266946   3.248579   0.000000   !    3.486892  13     3   2   2  0.00000
   8  -1.981633   0.000000   2.958953   !    3.561218  14     4   2   2  0.00000
   8  -1.981633   0.000000  -2.958953   !    3.561218  15     4   2   2  0.00000
   8   1.981633   0.000000  -2.958953   !    3.561218  16     3   2   2  0.00000
   8   1.981633   0.000000   2.958953   !    3.561218  17     3   2   2  0.00000
  22   0.000000  -3.248579  -1.479476   !    3.569610  18     2   1   1  0.00000
  22   3.248579   0.000000  -1.479476   !    3.569610  19     2   1   1  0.00000
  22   0.000000   3.248579   1.479476   !    3.569610  20     2   1   1  0.00000
  22   0.000000  -3.248579   1.479476   !    3.569610  21     2   1   1  0.00000
  22   3.248579   0.000000   1.479476   !    3.569610  22     2   1   1  0.00000
  22  -3.248579   0.000000   1.479476   !    3.569610  23     2   1   1  0.00000
  22   0.000000   3.248579  -1.479476   !    3.569610  24     2   1   1  0.00000
  22  -3.248579   0.000000  -1.479476   !    3.569610  25     2   1   1  0.00000
   8   3.248579   1.981633  -1.479476   !    4.082767  26     6   2   2  0.00000
   8  -3.248579  -1.981633  -1.479476   !    4.082767  27     5   2   2  0.00000
   8  -3.248579   1.981633  -1.479476   !    4.082767  28     6   2   2  0.00000
   8  -3.248579  -1.981633   1.479476   !    4.082767  29     5   2   2  0.00000
   8   3.248579  -1.981633   1.479476   !    4.082767  30     5   2   2  0.00000
   8   3.248579   1.981633   1.479476   !    4.082767  31     6   2   2  0.00000
   8  -3.248579   1.981633   1.479476   !    4.082767  32     6   2   2  0.00000
   8   3.248579  -1.981633  -1.479476   !    4.082767  33     5   2   2  0.00000
   8  -4.515525   0.000000   0.000000   !    4.515525  34     3   2   2  0.00000
   8   4.515525   0.000000   0.000000   !    4.515525  35     4   2   2  0.00000
   8  -1.266946  -3.248579  -2.958953   !    4.573163  36     3   2   2  0.00000
   8  -1.266946  -3.248579   2.958953   !    4.573163  37     3   2   2  0.00000
   8   1.266946  -3.248579   2.958953   !    4.573163  38     4   2   2  0.00000
   8   1.266946  -3.248579  -2.958953   !    4.573163  39     4   2   2  0.00000
   8  -1.266946   3.248579  -2.958953   !    4.573163  40     3   2   2  0.00000
   8  -1.266946   3.248579   2.958953   !    4.573163  41     3   2   2  0.00000
   8   1.266946   3.248579   2.958953   !    4.573163  42     4   2   2  0.00000
   8   1.266946   3.248579  -2.958953   !    4.573163  43     4   2   2  0.00000
  22  -3.248579  -3.248579   0.000000   !    4.594185  44     1   1   1  0.00000
  22  -3.248579   3.248579   0.000000   !    4.594185  45     1   1   1  0.00000
  22   3.248579   3.248579   0.000000   !    4.594185  46     1   1   1  0.00000
  22   3.248579  -3.248579   0.000000   !    4.594185  47     1   1   1  0.00000
   8   0.000000  -1.266946   4.438429   !    4.615713  48     6   2   2  0.00000
   8   0.000000  -1.266946  -4.438429   !    4.615713  49     6   2   2  0.00000
   8   0.000000   1.266946  -4.438429   !    4.615713  50     5   2   2  0.00000
   8   0.000000   1.266946   4.438429   !    4.615713  51     5   2   2  0.00000
   8  -4.515525   0.000000  -2.958953   !    5.398645  52     3   2   2  0.00000
   8   4.515525   0.000000   2.958953   !    5.398645  53     4   2   2  0.00000
   8  -4.515525   0.000000   2.958953   !    5.398645  54     3   2   2  0.00000
   8   4.515525   0.000000  -2.958953   !    5.398645  55     4   2   2  0.00000
   8   0.000000   5.230212   1.479476   !    5.435437  56     6   2   2  0.00000
   8   0.000000   5.230212  -1.479476   !    5.435437  57     6   2   2  0.00000
   8   0.000000  -5.230212   1.479476   !    5.435437  58     5   2   2  0.00000
   8   0.000000  -5.230212  -1.479476   !    5.435437  59     5   2   2  0.00000
  22  -3.248579  -3.248579  -2.958953   !    5.464607  60     1   1   1  0.00000
  22  -3.248579   3.248579  -2.958953   !    5.464607  61     1   1   1  0.00000
  22   3.248579   3.248579  -2.958953   !    5.464607  62     1   1   1  0.00000
  22  -3.248579   3.248579   2.958953   !    5.464607  63     1   1   1  0.00000
  22   3.248579   3.248579   2.958953   !    5.464607  64     1   1   1  0.00000
  22   3.248579  -3.248579  -2.958953   !    5.464607  65     1   1   1  0.00000
  22  -3.248579  -3.248579   2.958953   !    5.464607  66     1   1   1  0.00000
  22   3.248579  -3.248579   2.958953   !    5.464607  67     1   1   1  0.00000
  22   3.248579   0.000000  -4.438429   !    5.500265  68     2   1   1  0.00000
  22  -3.248579   0.000000  -4.438429   !    5.500265  69     2   1   1  0.00000
  22  -3.248579   0.000000   4.438429   !    5.500265  70     2   1   1  0.00000
  22   0.000000  -3.248579   4.438429   !    5.500265  71     2   1   1  0.00000
  22   0.000000  -3.248579  -4.438429   !    5.500265  72     2   1   1  0.00000
  22   0.000000   3.248579   4.438429   !    5.500265  73     2   1   1  0.00000
  22   0.000000   3.248579  -4.438429   !    5.500265  74     2   1   1  0.00000
  22   3.248579   0.000000   4.438429   !    5.500265  75     2   1   1  0.00000
   8  -3.248579   4.515525   1.479476   !    5.756047  76     5   2   2  0.00000
   8  -3.248579   4.515525  -1.479476   !    5.756047  77     5   2   2  0.00000
   8   3.248579   4.515525  -1.479476   !    5.756047  78     5   2   2  0.00000
   8   3.248579  -4.515525  -1.479476   !    5.756047  79     6   2   2  0.00000
   8   3.248579  -4.515525   1.479476   !    5.756047  80     6   2   2  0.00000
   8   3.248579   4.515525   1.479476   !    5.756047  81     5   2   2  0.00000
   8  -3.248579  -4.515525  -1.479476   !    5.756047  82     6   2   2  0.00000
   8  -3.248579  -4.515525   1.479476   !    5.756047  83     6   2   2  0.00000
   8   3.248579  -1.981633  -4.438429   !    5.846348  84     5   2   2  0.00000
   8   3.248579   1.981633  -4.438429   !    5.846348  85     6   2   2  0.00000
   8  -3.248579   1.981633   4.438429   !    5.846348  86     6   2   2  0.00000
   8  -3.248579   1.981633  -4.438429   !    5.846348  87     6   2   2  0.00000
   8  -3.248579  -1.981633  -4.438429   !    5.846348  88     5   2   2  0.00000
   8  -3.248579  -1.981633   4.438429   !    5.846348  89     5   2   2  0.00000
   8   3.248579  -1.981633   4.438429   !    5.846348  90     5   2   2  0.00000
   8   3.248579   1.981633   4.438429   !    5.846348  91     6   2   2  0.00000
  22   0.000000   0.000000  -5.917906   !    5.917906  92     1   1   1  0.00000
  22   0.000000   0.000000   5.917906   !    5.917906  93     1   1   1  0.00000
   8  -5.230212  -3.248579   0.000000   !    6.156979  94     4   2   2  0.00000
   8  -5.230212   3.248579   0.000000   !    6.156979  95     4   2   2  0.00000
   8   5.230212  -3.248579   0.000000   !    6.156979  96     3   2   2  0.00000
   8   5.230212   3.248579   0.000000   !    6.156979  97     3   2   2  0.00000
   8   1.981633   0.000000  -5.917906   !    6.240871  98     3   2   2  0.00000
   8   1.981633   0.000000   5.917906   !    6.240871  99     3   2   2  0.00000
   8  -1.981633   0.000000  -5.917906   !    6.240871 100     4   2   2  0.00000
   8  -1.981633   0.000000   5.917906   !    6.240871 101     4   2   2  0.00000
  22   0.000000  -6.497158   0.000000   !    6.497158 102     1   1   1  0.00000
  22  -6.497158   0.000000   0.000000   !    6.497158 103     1   1   1  0.00000
  22   0.000000   6.497158   0.000000   !    6.497158 104     1   1   1  0.00000
  22   6.497158   0.000000   0.000000   !    6.497158 105     1   1   1  0.00000
   8  -6.497158   1.266946  -1.479476   !    6.782851 106     5   2   2  0.00000
   8  -6.497158  -1.266946   1.479476   !    6.782851 107     6   2   2  0.00000
   8   6.497158  -1.266946  -1.479476   !    6.782851 108     6   2   2  0.00000
   8   6.497158   1.266946   1.479476   !    6.782851 109     5   2   2  0.00000
   8  -6.497158   1.266946   1.479476   !    6.782851 110     5   2   2  0.00000
   8   6.497158  -1.266946   1.479476   !    6.782851 111     6   2   2  0.00000
   8  -6.497158  -1.266946  -1.479476   !    6.782851 112     6   2   2  0.00000
   8   6.497158   1.266946  -1.479476   !    6.782851 113     5   2   2  0.00000
   8  -1.981633  -6.497158   0.000000   !    6.792638 114     4   2   2  0.00000
   8  -1.981633   6.497158   0.000000   !    6.792638 115     4   2   2  0.00000
   8   1.981633   6.497158   0.000000   !    6.792638 116     3   2   2  0.00000
   8   1.981633  -6.497158   0.000000   !    6.792638 117     3   2   2  0.00000
   8   5.230212  -3.248579  -2.958953   !    6.831090 118     3   2   2  0.00000
   8   5.230212   3.248579   2.958953   !    6.831090 119     3   2   2  0.00000
   8  -5.230212   3.248579   2.958953   !    6.831090 120     4   2   2  0.00000
   8  -5.230212   3.248579  -2.958953   !    6.831090 121     4   2   2  0.00000
   8  -5.230212  -3.248579  -2.958953   !    6.831090 122     4   2   2  0.00000
   8  -5.230212  -3.248579   2.958953   !    6.831090 123     4   2   2  0.00000
   8   5.230212  -3.248579   2.958953   !    6.831090 124     3   2   2  0.00000
   8   5.230212   3.248579  -2.958953   !    6.831090 125     3   2   2  0.00000
   8   0.000000  -5.230212   4.438429   !    6.859648 126     5   2   2  0.00000
   8   0.000000  -5.230212  -4.438429   !    6.859648 127     5   2   2  0.00000
   8   0.000000   5.230212  -4.438429   !    6.859648 128     6   2   2  0.00000
   8   0.000000   5.230212   4.438429   !    6.859648 129     6   2   2  0.00000
   8  -1.266946  -3.248579   5.917906   !    6.868772 130     3   2   2  0.00000
   8   1.266946  -3.248579   5.917906   !    6.868772 131     4   2   2  0.00000
   8  -1.266946   3.248579   5.917906   !    6.868772 132     3   2   2  0.00000
   8   1.266946   3.248579   5.917906   !    6.868772 133     4   2   2  0.00000
   8  -1.266946  -3.248579  -5.917906   !    6.868772 134     3   2   2  0.00000
   8   1.266946  -3.248579  -5.917906   !    6.868772 135     4   2   2  0.00000
   8  -1.266946   3.248579  -5.917906   !    6.868772 136     3   2   2  0.00000
   8   1.266946   3.248579  -5.917906   !    6.868772 137     4   2   2  0.00000
   8   3.248579   4.515525  -4.438429   !    7.116381 138     5   2   2  0.00000
   8   3.248579  -4.515525  -4.438429   !    7.116381 139     6   2   2  0.00000
   8  -3.248579   4.515525   4.438429   !    7.116381 140     5   2   2  0.00000
   8  -3.248579  -4.515525   4.438429   !    7.116381 141     6   2   2  0.00000
   8   3.248579   4.515525   4.438429   !    7.116381 142     5   2   2  0.00000
   8  -3.248579  -4.515525  -4.438429   !    7.116381 143     6   2   2  0.00000
   8   3.248579  -4.515525   4.438429   !    7.116381 144     6   2   2  0.00000
   8  -3.248579   4.515525  -4.438429   !    7.116381 145     5   2   2  0.00000
  22  -6.497158   0.000000   2.958953   !    7.139220 146     1   1   1  0.00000
  22   0.000000  -6.497158   2.958953   !    7.139220 147     1   1   1  0.00000
  22   0.000000  -6.497158  -2.958953   !    7.139220 148     1   1   1  0.00000
  22   0.000000   6.497158  -2.958953   !    7.139220 149     1   1   1  0.00000
  22  -6.497158   0.000000  -2.958953   !    7.139220 150     1   1   1  0.00000
  22   6.497158   0.000000  -2.958953   !    7.139220 151     1   1   1  0.00000
  22   0.000000   6.497158   2.958953   !    7.139220 152     1   1   1  0.00000
  22   6.497158   0.000000   2.958953   !    7.139220 153     1   1   1  0.00000

 ipr   iapot
   1     1
   2     2

 ia ib Za Zb   Angle(a,O,b)
  2  3  8  8      180.000
  2  4  8  8       81.150
  2  5  8  8       98.850
  2  6  8  8       90.000
  2  7  8  8       90.000
  3  4  8  8       98.850
  3  5  8  8       81.150
  3  6  8  8       90.000
  3  7  8  8       90.000
  4  5  8  8      180.000
  4  6  8  8       90.000
  4  7  8  8       90.000
  5  6  8  8       90.000
  5  7  8  8       90.000
  6  7  8  8      180.000


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

  Internal basis, z along c :

  Dipole-dipole matrix shape :

     1  2  0
     2  1  0
     0  0  3

  Absorbing atom basis :

  Dipole-dipole matrix shape :

     1  0  0
     0  2  0
     0  0  3

 ldip = ( 1 1 1)

 Absorption before the edge :
 Site  Z      fpp (per atom)
   1  22  4.45385E-01
   2   8  8.75702E-02

 Total :  3.06638E+02 nbr. of electron

 ---- 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

  0.70711  0.00000   0.00000   0.70711  0.00000   0.00000   xanes rectil  0.33333  0.00000
  0.70711  0.00000   0.00000   0.70711  0.00000   0.00000
  0.00000  0.00000   0.00000   0.00000  0.00000   0.00000

 -0.70711  0.00000   0.00000  -0.70711  0.00000   0.00000   xanes rectil  0.33333  0.00000
  0.70711  0.00000   0.00000   0.70711  0.00000   0.00000
  0.00000  0.00000   0.00000   0.00000  0.00000   0.00000

  0.00000  0.00000   0.00000   0.00000  0.00000   0.00000   xanes rectil  0.33333  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

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

  Rsort =    4.209 A
  nx = 23
  natome =   4, igrpt =   8, Cluster_comp = F, Cluster_mag = F

 ia   Z  it  igr ipr iap     posx      posy      posz   igrpt PtGrName  Atom_comp  Atom_mag
  1  22   1    1   1   1   0.00000   0.00000   0.00000    8      mmm       F         F
  2   8   2    5   2   2   0.00000   1.26695   1.47948    3      m         F         F
  3   8   2    3   2   7   1.98163   0.00000   0.00000    6      mm        F         F
  4  22   1    1   1   9   0.00000   0.00000   2.95895    6      mm        F         F

 Atom rotation matrices :

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

 Atom  ia_eq  is_eq
   1      1  1
   2      2  1   3 22   4 24   5 23
   3      7  1   6 23
   4      9  1   8 22

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

 Useful representation number  1 :

   Number of the corresponding representation : 8

   Orbital belonging to the representation :
    1  1

     is  Symmetry    Character
      1        E   1.000  0.000
     22      C2x   1.000  0.000
     23      C2y  -1.000  0.000
     24      C2z  -1.000  0.000
     25        i  -1.000  0.000
     40       mx  -1.000  0.000
     41       my   1.000  0.000
     42       mz   1.000  0.000

 Useful representation number  2 :

   Number of the corresponding representation : 7

   Orbital belonging to the representation :
    1 -1

     is  Symmetry    Character
      1        E   1.000  0.000
     22      C2x  -1.000  0.000
     23      C2y   1.000  0.000
     24      C2z  -1.000  0.000
     25        i  -1.000  0.000
     40       mx   1.000  0.000
     41       my  -1.000  0.000
     42       mz   1.000  0.000

 Useful representation number  3 :

   Number of the corresponding representation : 6

   Orbital belonging to the representation :
    1  0

     is  Symmetry    Character
      1        E   1.000  0.000
     22      C2x  -1.000  0.000
     23      C2y  -1.000  0.000
     24      C2z   1.000  0.000
     25        i  -1.000  0.000
     40       mx   1.000  0.000
     41       my   1.000  0.000
     42       mz  -1.000  0.000

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

 npr =  2661, npoint =  2845, npso =  4443
 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 =   33, nbord =   76
     Atome  2, nbordf =   34, nbord =   57
     Atome  3, nbordf =   20, nbord =   35
     Atome  4, nbordf =   59, nbord =  134
 Outer sphere, nsortf =  390, nsort = 1264

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

 Vrop =    -14.112 eV

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

 ipr    Rn     Rnorm     Dab     Rdem     Rayop     Rv0     Rmtsd     Rmtg    nrmtg
  1  1.14837  1.40881  1.94782  0.97391  0.97955  1.37506  0.97955  0.97955    382
  2  0.79945  0.98076  1.94782  0.97391  0.72309  1.17788  0.72309  0.72309    372

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

   Z   charge   ch_ion    Vmft   Ionic radius
  22   22.695    3.797  -14.112    0.860
   8    7.653   -1.899  -14.112    1.400

 ---- Potlapw ----------------------------------------------------------------------------------------------------------

      x            y            z          vh(eV)      vxc(eV)        rho
  0.00000E+00  0.00000E+00  0.00000E+00 -2.99300E+07 -3.86853E+03  8.79041E+03
  9.18837E-03  9.18837E-03  0.00000E+00 -2.20120E+04 -4.05069E+02  2.49164E+03
  1.83767E-02  1.83767E-02  0.00000E+00 -1.00554E+04 -2.73619E+02  8.63935E+02
  2.75651E-02  2.75651E-02  0.00000E+00 -6.19124E+03 -1.94289E+02  3.36344E+02
  3.67535E-02  3.67535E-02  0.00000E+00 -4.31082E+03 -1.46742E+02  1.64225E+02
  4.59418E-02  4.59418E-02  0.00000E+00 -3.21162E+03 -1.22770E+02  1.05839E+02
  5.51302E-02  5.51302E-02  0.00000E+00 -2.49670E+03 -1.17412E+02  8.18377E+01
  6.43186E-02  6.43186E-02  0.00000E+00 -2.00044E+03 -1.14462E+02  6.75640E+01
  7.35070E-02  7.35070E-02  0.00000E+00 -1.64050E+03 -1.09454E+02  5.60258E+01
  8.26953E-02  8.26953E-02  0.00000E+00 -1.37073E+03 -1.02913E+02  4.57073E+01
  9.18837E-02  9.18837E-02  0.00000E+00 -1.16371E+03 -9.55579E+01  3.65519E+01
  1.01072E-01  1.01072E-01  0.00000E+00 -1.00082E+03 -8.79014E+01  2.86864E+01
  1.10260E-01  1.10260E-01  0.00000E+00 -8.70723E+02 -8.02631E+01  2.21814E+01
  1.19449E-01  1.19449E-01  0.00000E+00 -7.64830E+02 -7.28671E+01  1.69581E+01
  1.28637E-01  1.28637E-01  0.00000E+00 -6.77146E+02 -6.58842E+01  1.28610E+01
  1.37826E-01  1.37826E-01  0.00000E+00 -6.03765E+02 -5.94823E+01  9.73476E+00
  1.47014E-01  1.47014E-01  0.00000E+00 -5.41536E+02 -5.37848E+01  7.39629E+00
  1.56202E-01  1.56202E-01  0.00000E+00 -4.87998E+02 -4.88197E+01  5.66868E+00
  1.65391E-01  1.65391E-01  0.00000E+00 -4.41477E+02 -4.44980E+01  4.41321E+00
  1.74579E-01  1.74579E-01  0.00000E+00 -4.00646E+02 -4.06044E+01  3.51203E+00
  1.83767E-01  1.83767E-01  0.00000E+00 -3.64830E+02 -3.69395E+01  2.88862E+00
  1.92956E-01  1.92956E-01  0.00000E+00 -3.32900E+02 -3.36156E+01  2.44965E+00
  2.02144E-01  2.02144E-01  0.00000E+00 -3.04249E+02 -3.11595E+01  2.14279E+00
  2.11332E-01  2.11332E-01  0.00000E+00 -2.78698E+02 -3.03371E+01  1.93575E+00
  2.20521E-01  2.20521E-01  0.00000E+00 -2.55530E+02 -3.08101E+01  1.78849E+00
  2.29709E-01  2.29709E-01  0.00000E+00 -2.34608E+02 -3.17653E+01  1.68314E+00
  2.38898E-01  2.38898E-01  0.00000E+00 -2.15703E+02 -3.24558E+01  1.60412E+00
  2.48086E-01  2.48086E-01  0.00000E+00 -1.98440E+02 -3.27689E+01  1.53896E+00
  2.57274E-01  2.57274E-01  0.00000E+00 -1.82675E+02 -3.28258E+01  1.48141E+00
  2.66463E-01  2.66463E-01  0.00000E+00 -1.68383E+02 -3.27398E+01  1.42724E+00
  2.75651E-01  2.75651E-01  0.00000E+00 -1.55352E+02 -3.25790E+01  1.37341E+00
  2.84839E-01  2.84839E-01  0.00000E+00 -1.43420E+02 -3.23589E+01  1.31854E+00
  2.94028E-01  2.94028E-01  0.00000E+00 -1.32491E+02 -3.20771E+01  1.26210E+00
  3.03216E-01  3.03216E-01  0.00000E+00 -1.22475E+02 -3.17299E+01  1.20406E+00
  3.12405E-01  3.12405E-01  0.00000E+00 -1.13291E+02 -3.13174E+01  1.14470E+00
  3.21593E-01  3.21593E-01  0.00000E+00 -1.04861E+02 -3.08441E+01  1.08451E+00
  3.30781E-01  3.30781E-01  0.00000E+00 -9.71161E+01 -3.03170E+01  1.02402E+00
  3.39970E-01  3.39970E-01  0.00000E+00 -8.99909E+01 -2.97448E+01  9.63782E-01
  3.49158E-01  3.49158E-01  0.00000E+00 -8.34265E+01 -2.91359E+01  9.04284E-01
  3.58346E-01  3.58346E-01  0.00000E+00 -7.73822E+01 -2.84975E+01  8.45996E-01
  3.67535E-01  3.67535E-01  0.00000E+00 -7.18781E+01 -2.78347E+01  7.89640E-01
  3.76723E-01  3.76723E-01  0.00000E+00 -6.67893E+01 -2.71577E+01  7.35296E-01
  3.85912E-01  3.85912E-01  0.00000E+00 -6.20737E+01 -2.64713E+01  6.83125E-01
  3.95100E-01  3.95100E-01  0.00000E+00 -5.76934E+01 -2.57794E+01  6.33208E-01
  4.04288E-01  4.04288E-01  0.00000E+00 -5.36164E+01 -2.50847E+01  5.85574E-01
  4.13477E-01  4.13477E-01  0.00000E+00 -4.99337E+01 -2.43916E+01  5.41416E-01
  4.22665E-01  4.22665E-01  0.00000E+00 -4.64890E+01 -2.37026E+01  4.99645E-01
  4.31853E-01  4.31853E-01  0.00000E+00 -4.32586E+01 -2.30188E+01  4.60129E-01
  4.41042E-01  4.41042E-01  0.00000E+00 -4.02668E+01 -2.23427E+01  4.23279E-01
  4.50230E-01  4.50230E-01  0.00000E+00 -3.75286E+01 -2.16790E+01  3.89530E-01
  4.59418E-01  4.59418E-01  0.00000E+00 -3.49385E+01 -2.10245E+01  3.57688E-01
  4.68607E-01  4.68607E-01  0.00000E+00 -3.25151E+01 -2.03813E+01  3.28038E-01
  4.77795E-01  4.77795E-01  0.00000E+00 -3.03041E+01 -1.97568E+01  3.01353E-01
  4.86984E-01  4.86984E-01  0.00000E+00 -2.81933E+01 -1.91429E+01  2.76113E-01
  4.96172E-01  4.96172E-01  0.00000E+00 -2.62336E+01 -1.85461E+01  2.53083E-01
  5.05360E-01  5.05360E-01  0.00000E+00 -2.44136E+01 -1.79688E+01  2.32167E-01
  5.14549E-01  5.14549E-01  0.00000E+00 -2.26608E+01 -1.74012E+01  2.12272E-01
  5.23737E-01  5.23737E-01  0.00000E+00 -2.10761E+01 -1.68625E+01  1.94982E-01
  5.32925E-01  5.32925E-01  0.00000E+00 -1.95467E+01 -1.63351E+01  1.78559E-01
  5.42114E-01  5.42114E-01  0.00000E+00 -1.81210E+01 -1.58289E+01  1.63765E-01
  5.51302E-01  5.51302E-01  0.00000E+00 -1.67794E+01 -1.53431E+01  1.50293E-01
  5.60491E-01  5.60491E-01  0.00000E+00 -1.54961E+01 -1.48714E+01  1.37738E-01
  5.69679E-01  5.69679E-01  0.00000E+00 -1.43122E+01 -1.44272E+01  1.26733E-01
  5.78867E-01  5.78867E-01  0.00000E+00 -1.31563E+01 -1.39909E+01  1.16164E-01
  5.88056E-01  5.88056E-01  0.00000E+00 -1.21047E+01 -1.35874E+01  1.07190E-01
  5.97244E-01  5.97244E-01  0.00000E+00 -1.10629E+01 -1.31870E+01  9.83651E-02
  6.06432E-01  6.06432E-01  0.00000E+00 -1.01222E+01 -1.28213E+01  9.10415E-02
  6.15621E-01  6.15621E-01  0.00000E+00 -9.18342E+00 -1.24563E+01  8.37443E-02
  6.24809E-01  6.24809E-01  0.00000E+00 -8.33508E+00 -1.21241E+01  7.77346E-02
  6.33997E-01  6.33997E-01  0.00000E+00 -7.48673E+00 -1.17919E+01  7.17249E-02
  6.43186E-01  6.43186E-01  0.00000E+00 -6.71732E+00 -1.14838E+01  6.67866E-02
  6.52374E-01  6.52374E-01  0.00000E+00 -5.95045E+00 -1.11763E+01  6.18828E-02
  6.61563E-01  6.61563E-01  0.00000E+00 -5.24824E+00 -1.08755E+01  5.77831E-02
  6.70751E-01  6.70751E-01  0.00000E+00 -4.55612E+00 -1.05757E+01  5.38088E-02
  6.79939E-01  6.79939E-01  0.00000E+00 -3.88384E+00 -1.07020E+01  5.03292E-02
  6.89128E-01  6.89128E-01  0.00000E+00 -3.25873E+00 -1.04176E+01  4.71156E-02
  6.98316E-01  6.98316E-01  0.00000E+00 -2.66077E+00 -1.01415E+01  4.41652E-02
  7.07504E-01  7.07504E-01  0.00000E+00 -2.08841E+00 -9.87350E+00  4.14607E-02
  7.16693E-01  7.16693E-01  0.00000E+00 -1.54020E+00 -9.61374E+00  3.89852E-02
  7.25881E-01  7.25881E-01  0.00000E+00 -1.01482E+00 -9.36261E+00  3.67223E-02
  7.35070E-01  7.35070E-01  0.00000E+00 -5.11006E-01 -9.12082E+00  3.46562E-02
  7.44258E-01  7.44258E-01  0.00000E+00 -2.76214E-02 -8.88935E+00  3.27717E-02
  7.53446E-01  7.53446E-01  0.00000E+00  4.36405E-01 -8.66941E+00  3.10543E-02
  7.62635E-01  7.62635E-01  0.00000E+00  8.82066E-01 -8.46233E+00  2.94902E-02
  7.71823E-01  7.71823E-01  0.00000E+00  1.31028E+00 -8.26948E+00  2.80664E-02
  7.81011E-01  7.81011E-01  0.00000E+00  1.72192E+00 -8.09211E+00  2.67707E-02
  7.90200E-01  7.90200E-01  0.00000E+00  2.11777E+00 -7.93132E+00  2.55915E-02
  7.99388E-01  7.99388E-01  0.00000E+00  2.49859E+00 -7.78786E+00  2.45183E-02
  8.08576E-01  8.08576E-01  0.00000E+00  2.86507E+00 -7.66211E+00  2.35409E-02
  8.17765E-01  8.17765E-01  0.00000E+00  3.21786E+00 -7.55401E+00  2.26503E-02
  8.26953E-01  8.26953E-01  0.00000E+00  3.55757E+00 -7.46298E+00  2.18379E-02
  8.36142E-01  8.36142E-01  0.00000E+00  3.88479E+00 -7.38802E+00  2.10959E-02
  8.45330E-01  8.45330E-01  0.00000E+00  4.20004E+00 -7.32764E+00  2.04170E-02
  8.54518E-01  8.54518E-01  0.00000E+00  4.50382E+00 -7.28003E+00  1.97947E-02
  8.63707E-01  8.63707E-01  0.00000E+00  4.79663E+00 -7.24310E+00  1.92231E-02
  8.72895E-01  8.72895E-01  0.00000E+00  5.07890E+00 -7.21459E+00  1.86967E-02
  8.82083E-01  8.82083E-01  0.00000E+00  5.35105E+00 -7.19222E+00  1.82105E-02
  8.91272E-01  8.91272E-01  0.00000E+00  5.61349E+00 -7.17380E+00  1.77601E-02
  9.00460E-01  9.00460E-01  0.00000E+00  5.86659E+00 -7.15733E+00  1.73415E-02
  9.09649E-01  9.09649E-01  0.00000E+00  6.11072E+00 -7.14111E+00  1.69509E-02
  9.18837E-01  9.18837E-01  0.00000E+00  6.34620E+00 -7.12379E+00  1.65852E-02
  9.28025E-01  9.28025E-01  0.00000E+00  6.57337E+00 -7.10440E+00  1.62414E-02
  9.37214E-01  9.37214E-01  0.00000E+00  6.79252E+00 -7.08238E+00  1.59169E-02
  9.46402E-01  9.46402E-01  0.00000E+00  7.00396E+00 -7.05753E+00  1.56093E-02
  9.55590E-01  9.55590E-01  0.00000E+00  7.20796E+00 -7.02998E+00  1.53166E-02
  9.64779E-01  9.64779E-01  0.00000E+00  7.40478E+00 -7.00011E+00  1.50369E-02
  9.73967E-01  9.73967E-01  0.00000E+00  7.59468E+00 -6.96843E+00  1.47686E-02
  9.83156E-01  9.83156E-01  0.00000E+00  7.77791E+00 -6.93557E+00  1.45101E-02
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  3.96019E+00  3.96019E+00  0.00000E+00 -1.84067E+00 -9.75645E+00  4.03278E-02
  3.96938E+00  3.96938E+00  0.00000E+00 -1.30282E+00 -9.50048E+00  3.79493E-02
  3.97856E+00  3.97856E+00  0.00000E+00 -7.87214E-01 -9.25341E+00  3.57762E-02
  3.98775E+00  3.98775E+00  0.00000E+00 -2.92663E-01 -9.01610E+00  3.37930E-02
  3.99694E+00  3.99694E+00  0.00000E+00  1.81948E-01 -8.78962E+00  3.19849E-02
  4.00613E+00  4.00613E+00  0.00000E+00  6.37654E-01 -8.57526E+00  3.03376E-02
  4.01532E+00  4.01532E+00  0.00000E+00  1.07542E+00 -8.37436E+00  2.88377E-02
  4.02451E+00  4.02451E+00  0.00000E+00  1.49613E+00 -8.18828E+00  2.74726E-02
  4.03369E+00  4.03369E+00  0.00000E+00  1.90062E+00 -8.01820E+00  2.62303E-02
  4.04288E+00  4.04288E+00  0.00000E+00  2.28966E+00 -7.86507E+00  2.50997E-02
  4.05207E+00  4.05207E+00  0.00000E+00  2.66399E+00 -7.72951E+00  2.40705E-02
  4.06126E+00  4.06126E+00  0.00000E+00  3.02428E+00 -7.61167E+00  2.31330E-02
  4.07045E+00  4.07045E+00  0.00000E+00  3.37116E+00 -7.51129E+00  2.22783E-02
  4.07964E+00  4.07964E+00  0.00000E+00  3.70522E+00 -7.42760E+00  2.14982E-02
  4.08882E+00  4.08882E+00  0.00000E+00  4.02703E+00 -7.35935E+00  2.07853E-02
  4.09801E+00  4.09801E+00  0.00000E+00  4.33710E+00 -7.30492E+00  2.01325E-02
  4.10720E+00  4.10720E+00  0.00000E+00  4.63592E+00 -7.26235E+00  1.95335E-02
  4.11639E+00  4.11639E+00  0.00000E+00  4.92397E+00 -7.22946E+00  1.89828E-02
  4.12558E+00  4.12558E+00  0.00000E+00  5.20167E+00 -7.20397E+00  1.84749E-02
  4.13477E+00  4.13477E+00  0.00000E+00  5.46944E+00 -7.18363E+00  1.80052E-02
  4.14395E+00  4.14395E+00  0.00000E+00  5.72766E+00 -7.16631E+00  1.75695E-02
  4.15314E+00  4.15314E+00  0.00000E+00  5.97671E+00 -7.15014E+00  1.71638E-02
  4.16233E+00  4.16233E+00  0.00000E+00  6.21693E+00 -7.13358E+00  1.67847E-02
  4.17152E+00  4.17152E+00  0.00000E+00  6.44866E+00 -7.11542E+00  1.64291E-02
  4.18071E+00  4.18071E+00  0.00000E+00  6.67222E+00 -7.09491E+00  1.60942E-02
  4.18990E+00  4.18990E+00  0.00000E+00  6.88789E+00 -7.07163E+00  1.57776E-02
  4.19908E+00  4.19908E+00  0.00000E+00  7.09597E+00 -7.04554E+00  1.54769E-02
  4.20827E+00  4.20827E+00  0.00000E+00  7.29673E+00 -7.01690E+00  1.51902E-02
  4.21746E+00  4.21746E+00  0.00000E+00  7.49043E+00 -6.98615E+00  1.49158E-02
  4.22665E+00  4.22665E+00  0.00000E+00  7.67733E+00 -6.95386E+00  1.46520E-02
  4.23584E+00  4.23584E+00  0.00000E+00  7.85765E+00 -6.92066E+00  1.43976E-02
  4.24503E+00  4.24503E+00  0.00000E+00  8.03163E+00 -6.88711E+00  1.41512E-02
  4.25421E+00  4.25421E+00  0.00000E+00  8.19948E+00 -6.85365E+00  1.39120E-02
  4.26340E+00  4.26340E+00  0.00000E+00  8.36143E+00 -6.82056E+00  1.36788E-02
  4.27259E+00  4.27259E+00  0.00000E+00  8.51766E+00 -6.78795E+00  1.34510E-02
  4.28178E+00  4.28178E+00  0.00000E+00  8.66838E+00 -6.75572E+00  1.32278E-02
  4.29097E+00  4.29097E+00  0.00000E+00  8.81377E+00 -6.72362E+00  1.30086E-02
  4.30016E+00  4.30016E+00  0.00000E+00  8.95401E+00 -6.69125E+00  1.27930E-02
  4.30935E+00  4.30935E+00  0.00000E+00  9.08927E+00 -6.65817E+00  1.25805E-02
  4.31853E+00  4.31853E+00  0.00000E+00  9.21971E+00 -6.62391E+00  1.23708E-02
  4.32772E+00  4.32772E+00  0.00000E+00  9.34551E+00 -6.58808E+00  1.21635E-02
  4.33691E+00  4.33691E+00  0.00000E+00  9.46681E+00 -6.55037E+00  1.19585E-02
  4.34610E+00  4.34610E+00  0.00000E+00  9.58376E+00 -6.51064E+00  1.17556E-02
  4.35529E+00  4.35529E+00  0.00000E+00  9.69651E+00 -6.46896E+00  1.15546E-02
  4.36448E+00  4.36448E+00  0.00000E+00  9.80519E+00 -6.42555E+00  1.13555E-02
  4.37366E+00  4.37366E+00  0.00000E+00  9.90994E+00 -6.38081E+00  1.11582E-02
  4.38285E+00  4.38285E+00  0.00000E+00  1.00109E+01 -6.33529E+00  1.09627E-02
  4.39204E+00  4.39204E+00  0.00000E+00  1.01082E+01 -6.28962E+00  1.07690E-02
  4.40123E+00  4.40123E+00  0.00000E+00  1.02019E+01 -6.24445E+00  1.05771E-02
  4.41042E+00  4.41042E+00  0.00000E+00  1.02921E+01 -6.20037E+00  1.03871E-02
  4.41961E+00  4.41961E+00  0.00000E+00  1.03791E+01 -6.15784E+00  1.01991E-02
  4.42879E+00  4.42879E+00  0.00000E+00  1.04628E+01 -6.11717E+00  1.00131E-02
  4.43798E+00  4.43798E+00  0.00000E+00  1.05434E+01 -6.07840E+00  9.82930E-03
  4.44717E+00  4.44717E+00  0.00000E+00  1.06210E+01 -6.04131E+00  9.64770E-03
  4.45636E+00  4.45636E+00  0.00000E+00  1.06957E+01 -6.00542E+00  9.46846E-03
  4.46555E+00  4.46555E+00  0.00000E+00  1.07675E+01 -5.96997E+00  9.29169E-03
  4.47474E+00  4.47474E+00  0.00000E+00  1.08366E+01 -5.93398E+00  9.11751E-03
  4.48392E+00  4.48392E+00  0.00000E+00  1.09031E+01 -5.89631E+00  8.94604E-03
  4.49311E+00  4.49311E+00  0.00000E+00  1.09670E+01 -5.85571E+00  8.77741E-03
  4.50230E+00  4.50230E+00  0.00000E+00  1.10284E+01 -5.81091E+00  8.61173E-03
  4.51149E+00  4.51149E+00  0.00000E+00  1.10874E+01 -5.76075E+00  8.44912E-03
  4.52068E+00  4.52068E+00  0.00000E+00  1.11441E+01 -5.70418E+00  8.28970E-03
  4.52987E+00  4.52987E+00  0.00000E+00  1.11985E+01 -5.64044E+00  8.13357E-03
  4.53905E+00  4.53905E+00  0.00000E+00  1.12508E+01 -5.56906E+00  7.98085E-03
  4.54824E+00  4.54824E+00  0.00000E+00  1.13009E+01 -5.48992E+00  7.83163E-03
  4.55743E+00  4.55743E+00  0.00000E+00  1.13489E+01 -5.40330E+00  7.68600E-03
  4.56662E+00  4.56662E+00  0.00000E+00  1.13950E+01 -5.30986E+00  7.54407E-03
  4.57581E+00  4.57581E+00  0.00000E+00  1.14391E+01 -5.21064E+00  7.40590E-03
  4.58500E+00  4.58500E+00  0.00000E+00  1.14813E+01 -5.10703E+00  7.27158E-03
  4.59418E+00  4.59418E+00  0.00000E+00  1.15217E+01 -5.00070E+00  7.14117E-03

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

     VmoyF =    -3.765 eV,      Vmoyc =     6.238 eV
 VmoyF_out =    -3.814 eV,  Vmoyc_out =     6.266 eV

     Epsii =  5057.584 eV,  psi*psi =  0.965

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

 Energ =   8.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  12

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

 iapr =  1, Z = 22, lmax = 3

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.090E-06   2.125E-03   3.308E-04
  1  0    1  1    -2.937E-04   9.606E-03   9.185E-04
  2  0    1  1     1.291E-04  -6.787E-03  -1.057E-03
  3  0    1  1     1.729E-05  -1.194E-03  -2.375E-04

 iapr =  2, Z =  8, lmax = 2

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -1.778E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -1.226E-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
  1  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -3.274E-02   0.000E+00  0.000E+00   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     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00  -2.194E-06 -2.329E-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 -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
  3 -1  1     0.000E+00  0.000E+00  -6.352E-06  2.322E-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
  3  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00  -1.491E-05 -1.143E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -5.075E-07 -2.313E-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
  3  2  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00  -9.336E-06 -2.120E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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   8.500E-07  3.014E-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

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

 Threshold  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  4.5825681955E-03  1.3574917919E-03  0.0000000000E+00
  1.3574917919E-03  4.5825681955E-03  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  2.2240042495E-02

 Crystal Tensor_dd(ke,ks) (Mbarn)
  9.1651363910E-03  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  9.1651363910E-03  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  4.4480084991E-02

 Convertion factor =  71.18319 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
     8.000  9.16514E-03  9.16514E-03  4.44801E-02  2.09368E-02

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

 Energ =   9.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  13

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

 iapr =  1, Z = 22, lmax = 3

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.087E-06   2.118E-03   3.298E-04
  1  0    1  1    -2.826E-04   9.242E-03   8.836E-04
  2  0    1  1     1.204E-04  -6.328E-03  -9.854E-04
  3  0    1  1     1.533E-05  -1.059E-03  -2.105E-04

 iapr =  2, Z =  8, lmax = 2

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -1.873E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -4.574E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -2.844E-02   0.000E+00  0.000E+00   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     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00  -1.905E-06 -6.730E-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 -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
  3 -1  1     0.000E+00  0.000E+00  -6.599E-06  9.087E-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  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00  -5.880E-06 -1.347E-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
  3  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -2.907E-07 -2.219E-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
  3  2  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00  -5.714E-06 -5.017E-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
  3  3  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -2.013E-07  3.216E-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

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

 Threshold  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  3.9618174460E-03  8.1568747640E-04  0.0000000000E+00
  8.1568747640E-04  3.9618174460E-03  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  7.6838940149E-03

 Crystal Tensor_dd(ke,ks) (Mbarn)
  7.9236348920E-03  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  7.9236348920E-03  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  1.5367788030E-02

 Convertion factor =  71.19750 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
     9.000  7.92363E-03  7.92363E-03  1.53678E-02  1.04050E-02

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

 Energ =  10.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  13

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

 iapr =  1, Z = 22, lmax = 3

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.085E-06   2.115E-03   3.292E-04
  1  0    1  1    -2.732E-04   8.931E-03   8.538E-04
  2  0    1  1     1.132E-04  -5.947E-03  -9.260E-04
  3  0    1  1     1.374E-05  -9.486E-04  -1.886E-04

 iapr =  2, Z =  8, lmax = 2

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -2.038E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -3.113E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -2.581E-02   0.000E+00  0.000E+00   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     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00  -1.890E-06 -9.195E-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 -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
  3 -1  1     0.000E+00  0.000E+00  -7.722E-06 -1.169E-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  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00  -3.307E-06  3.505E-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
  3  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -9.377E-08 -1.950E-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
  3  2  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00  -4.767E-06 -1.570E-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
  3  3  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -7.238E-07  2.853E-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

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

 Threshold  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  3.6235609671E-03  4.2575422427E-04  0.0000000000E+00
  4.2575422427E-04  3.6235609671E-03  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  4.8843503326E-03

 Crystal Tensor_dd(ke,ks) (Mbarn)
  7.2471219343E-03  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  7.2471219343E-03  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  9.7687006653E-03

 Convertion factor =  71.21181 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    10.000  7.24712E-03  7.24712E-03  9.76870E-03  8.08765E-03

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

 Energ =  11.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  13

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

 iapr =  1, Z = 22, lmax = 3

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.084E-06   2.113E-03   3.290E-04
  1  0    1  1    -2.650E-04   8.663E-03   8.280E-04
  2  0    1  1     1.071E-04  -5.625E-03  -8.759E-04
  3  0    1  1     1.243E-05  -8.579E-04  -1.706E-04

 iapr =  2, Z =  8, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -2.103E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -2.670E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -2.379E-02   0.000E+00  0.000E+00   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     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00  -1.896E-06 -8.211E-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 -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
  3 -1  1     0.000E+00  0.000E+00  -6.757E-06 -6.890E-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  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00  -1.965E-06  1.016E-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
  3  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   4.607E-07 -1.591E-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
  3  2  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00  -4.496E-06  1.700E-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
  3  3  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -7.304E-07  2.388E-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

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

 Threshold  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  3.3086529905E-03  2.0383718703E-04  0.0000000000E+00
  2.0383718703E-04  3.3086529905E-03  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  3.9412344896E-03

 Crystal Tensor_dd(ke,ks) (Mbarn)
  6.6173059810E-03  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  6.6173059810E-03  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  7.8824689791E-03

 Convertion factor =  71.22612 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    11.000  6.61731E-03  6.61731E-03  7.88247E-03  7.03903E-03

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

 Energ =  12.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  14

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

 iapr =  1, Z = 22, lmax = 3

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.084E-06   2.113E-03   3.290E-04
  1  0    1  1    -2.579E-04   8.429E-03   8.055E-04
  2  0    1  1     1.019E-04  -5.351E-03  -8.333E-04
  3  0    1  1     1.133E-05  -7.822E-04  -1.555E-04

 iapr =  2, Z =  8, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -2.272E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -2.669E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -2.370E-02   0.000E+00  0.000E+00   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     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00  -1.802E-06 -6.186E-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 -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
  3 -1  1     0.000E+00  0.000E+00  -6.672E-06 -1.228E-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
  3  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00  -1.319E-06  1.426E-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
  3  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   1.059E-06 -1.329E-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
  3  2  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00  -3.896E-06  1.579E-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
  3  3  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -1.059E-06  1.985E-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

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

 Threshold  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  3.2441784133E-03  6.8334230446E-05  0.0000000000E+00
  6.8334230446E-05  3.2441784133E-03  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  3.7312813917E-03

 Crystal Tensor_dd(ke,ks) (Mbarn)
  6.4883568267E-03  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  6.4883568267E-03  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  7.4625627834E-03

 Convertion factor =  71.24043 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    12.000  6.48836E-03  6.48836E-03  7.46256E-03  6.81309E-03

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

 Energ =  13.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  14

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

 iapr =  1, Z = 22, lmax = 3

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.085E-06   2.114E-03   3.292E-04
  1  0    1  1    -2.517E-04   8.224E-03   7.858E-04
  2  0    1  1     9.743E-05  -5.117E-03  -7.968E-04
  3  0    1  1     1.041E-05  -7.182E-04  -1.428E-04

 iapr =  2, Z =  8, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -2.550E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -2.829E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -2.483E-02   0.000E+00  0.000E+00   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     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00  -1.715E-06 -3.039E-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 -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
  3 -1  1     0.000E+00  0.000E+00  -6.586E-06 -2.203E-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
  3  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00  -1.098E-06  1.725E-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
  3  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   1.900E-06 -1.005E-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
  3  2  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00  -2.974E-06  3.155E-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
  3  3  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -1.467E-06  1.354E-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

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

 Threshold  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  3.3495400366E-03 -4.4110507254E-05  0.0000000000E+00
 -4.4110507254E-05  3.3495400366E-03  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  3.7653192653E-03

 Crystal Tensor_dd(ke,ks) (Mbarn)
  6.6990800732E-03  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  6.6990800732E-03  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  7.5306385306E-03

 Convertion factor =  71.25474 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    13.000  6.69908E-03  6.69908E-03  7.53064E-03  6.97627E-03

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

 Energ =  14.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  14

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

 iapr =  1, Z = 22, lmax = 3

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.087E-06   2.117E-03   3.296E-04
  1  0    1  1    -2.462E-04   8.043E-03   7.685E-04
  2  0    1  1     9.358E-05  -4.914E-03  -7.652E-04
  3  0    1  1     9.617E-06  -6.636E-04  -1.320E-04

 iapr =  2, Z =  8, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -3.035E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -3.118E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -2.747E-02   0.000E+00  0.000E+00   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     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00  -1.557E-06  1.530E-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 -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
  3 -1  1     0.000E+00  0.000E+00  -6.459E-06 -4.266E-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
  3  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00  -1.177E-06  1.891E-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
  3  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   2.912E-06 -5.321E-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
  3  2  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00  -1.602E-06  5.239E-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
  3  3  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -1.962E-06  1.867E-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

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

 Threshold  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  3.6812123175E-03 -1.8320294136E-04  0.0000000000E+00
 -1.8320294136E-04  3.6812123175E-03  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  3.9702390639E-03

 Crystal Tensor_dd(ke,ks) (Mbarn)
  7.3624246350E-03  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  7.3624246350E-03  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  7.9404781278E-03

 Convertion factor =  71.26905 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    14.000  7.36242E-03  7.36242E-03  7.94048E-03  7.55511E-03

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

 Energ =  15.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  14

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

 iapr =  1, Z = 22, lmax = 3

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.089E-06   2.120E-03   3.302E-04
  1  0    1  1    -2.413E-04   7.882E-03   7.530E-04
  2  0    1  1     9.025E-05  -4.739E-03  -7.379E-04
  3  0    1  1     8.936E-06  -6.165E-04  -1.226E-04

 iapr =  2, Z =  8, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -3.930E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -3.582E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -3.229E-02   0.000E+00  0.000E+00   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     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00  -1.294E-06  8.913E-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 -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
  3 -1  1     0.000E+00  0.000E+00  -5.961E-06 -8.643E-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
  3  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00  -1.303E-06  1.790E-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
  3  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   3.910E-06  2.594E-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
  3  2  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   4.895E-07  8.391E-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
  3  3  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -2.634E-06 -2.103E-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

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

 Threshold  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  4.3785398976E-03 -4.2855419578E-04  0.0000000000E+00
 -4.2855419578E-04  4.3785398976E-03  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  4.3815520669E-03

 Crystal Tensor_dd(ke,ks) (Mbarn)
  8.7570797952E-03  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  8.7570797952E-03  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  8.7631041338E-03

 Convertion factor =  71.28336 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    15.000  8.75708E-03  8.75708E-03  8.76310E-03  8.75909E-03

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

 Energ =  16.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  15

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

 iapr =  1, Z = 22, lmax = 3

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.091E-06   2.125E-03   3.308E-04
  1  0    1  1    -2.370E-04   7.739E-03   7.393E-04
  2  0    1  1     8.735E-05  -4.585E-03  -7.140E-04
  3  0    1  1     8.345E-06  -5.757E-04  -1.145E-04

 iapr =  2, Z =  8, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -5.683E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -4.333E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -4.096E-02   0.000E+00  0.000E+00   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     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00  -8.023E-07  2.284E-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
  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
  3 -1  1     0.000E+00  0.000E+00  -4.665E-06 -1.776E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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   3.228E-07  1.208E-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
  3  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   4.981E-06  1.843E-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
  3  2  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   3.115E-06  1.356E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -3.982E-06 -6.588E-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

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

 Threshold  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  5.7664145447E-03 -9.3604161844E-04  0.0000000000E+00
 -9.3604161844E-04  5.7664145447E-03  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  5.1103588794E-03

 Crystal Tensor_dd(ke,ks) (Mbarn)
  1.1532829089E-02  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  1.1532829089E-02  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  1.0220717759E-02

 Convertion factor =  71.29767 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    16.000  1.15328E-02  1.15328E-02  1.02207E-02  1.10955E-02

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

 Energ =  17.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  15

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

 iapr =  1, Z = 22, lmax = 3

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.094E-06   2.130E-03   3.316E-04
  1  0    1  1    -2.331E-04   7.611E-03   7.269E-04
  2  0    1  1     8.481E-05  -4.451E-03  -6.931E-04
  3  0    1  1     7.829E-06  -5.400E-04  -1.074E-04

 iapr =  2, Z =  8, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -9.244E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -5.581E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -5.702E-02   0.000E+00  0.000E+00   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     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00  -9.731E-09  5.201E-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
  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
  3 -1  1     0.000E+00  0.000E+00  -1.920E-06 -3.634E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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   1.866E-06 -3.921E-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
  3  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   5.662E-06  5.518E-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
  3  2  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   5.631E-06  2.213E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -6.434E-06 -1.506E-03   0.000E+00  0.000E+00   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  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  8.5260280596E-03 -2.0205471204E-03  0.0000000000E+00
 -2.0205471204E-03  8.5260280596E-03  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  6.3677805634E-03

 Crystal Tensor_dd(ke,ks) (Mbarn)
  1.7052056119E-02  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  1.7052056119E-02  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  1.2735561127E-02

 Convertion factor =  71.31198 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    17.000  1.70521E-02  1.70521E-02  1.27356E-02  1.56132E-02

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

 Energ =  18.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  15

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

 iapr =  1, Z = 22, lmax = 3

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.097E-06   2.135E-03   3.325E-04
  1  0    1  1    -2.296E-04   7.495E-03   7.158E-04
  2  0    1  1     8.258E-05  -4.334E-03  -6.748E-04
  3  0    1  1     7.374E-06  -5.085E-04  -1.011E-04

 iapr =  2, Z =  8, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -1.623E-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  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -7.563E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -8.802E-02   0.000E+00  0.000E+00   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     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00   2.833E-06  1.133E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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
  3 -1  1     0.000E+00  0.000E+00   4.989E-06 -7.155E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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   4.508E-06 -1.853E-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
  3  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   6.235E-06  1.446E-03   0.000E+00  0.000E+00   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   5.925E-06  3.566E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -1.106E-05 -3.050E-03   0.000E+00  0.000E+00   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  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  1.3853705896E-02 -4.1113042821E-03  0.0000000000E+00
 -4.1113042821E-03  1.3853705896E-02  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  8.3703779717E-03

 Crystal Tensor_dd(ke,ks) (Mbarn)
  2.7707411792E-02  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  2.7707411792E-02  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  1.6740755943E-02

 Convertion factor =  71.32630 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    18.000  2.77074E-02  2.77074E-02  1.67408E-02  2.40519E-02

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

 Energ =  19.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  15

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

 iapr =  1, Z = 22, lmax = 3

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.100E-06   2.142E-03   3.335E-04
  1  0    1  1    -2.265E-04   7.391E-03   7.058E-04
  2  0    1  1     8.061E-05  -4.230E-03  -6.587E-04
  3  0    1  1     6.972E-06  -4.807E-04  -9.562E-05

 iapr =  2, Z =  8, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -2.824E-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  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -1.055E-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
  1  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -1.502E-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
  2 -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
  2 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00   1.158E-05  2.273E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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
  3 -1  1     0.000E+00  0.000E+00   1.971E-05 -1.287E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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   7.661E-06 -3.650E-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
  3  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   5.794E-06  3.570E-03   0.000E+00  0.000E+00   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   2.361E-07  5.566E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -1.992E-05 -5.842E-03   0.000E+00  0.000E+00   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  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  2.3278806403E-02 -7.1149601781E-03  0.0000000000E+00
 -7.1149601781E-03  2.3278806403E-02  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  1.1358472469E-02

 Crystal Tensor_dd(ke,ks) (Mbarn)
  4.6557612806E-02  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  4.6557612806E-02  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  2.2716944938E-02

 Convertion factor =  71.34061 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    19.000  4.65576E-02  4.65576E-02  2.27169E-02  3.86107E-02

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

 Energ =  20.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  16

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

 iapr =  1, Z = 22, lmax = 3

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.104E-06   2.148E-03   3.345E-04
  1  0    1  1    -2.236E-04   7.297E-03   6.967E-04
  2  0    1  1     7.889E-05  -4.139E-03  -6.445E-04
  3  0    1  1     6.613E-06  -4.560E-04  -9.069E-05

 iapr =  2, Z =  8, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -4.400E-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  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -1.501E-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
  1  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -2.753E-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
  2 -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
  2 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00   3.127E-05  3.923E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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
  3 -1  1     0.000E+00  0.000E+00   4.404E-05 -1.983E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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   1.028E-05 -4.448E-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
  3  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -8.149E-07  8.286E-03   0.000E+00  0.000E+00   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  -1.581E-05  8.450E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -3.807E-05 -1.083E-02   0.000E+00  0.000E+00   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  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  3.7527424453E-02 -8.6400028400E-03  0.0000000000E+00
 -8.6400028400E-03  3.7527424453E-02  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  1.5753690154E-02

 Crystal Tensor_dd(ke,ks) (Mbarn)
  7.5054848906E-02  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  7.5054848906E-02  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  3.1507380309E-02

 Convertion factor =  71.35492 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    20.000  7.50548E-02  7.50548E-02  3.15074E-02  6.05390E-02

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

 Energ =  22.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  16

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

 iapr =  1, Z = 22, lmax = 4

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.111E-06   2.162E-03   3.367E-04
  1  0    1  1    -2.187E-04   7.132E-03   6.808E-04
  2  0    1  1     7.603E-05  -3.987E-03  -6.209E-04
  3  0    1  1     6.006E-06  -4.139E-04  -8.234E-05
  4  0    1  1     2.246E-06  -1.896E-04  -4.517E-05

 iapr =  2, Z =  8, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -6.606E-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  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -3.362E-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
  1  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -7.489E-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
  2 -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
  2 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00   1.028E-04  6.791E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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
  3 -1  1     0.000E+00  0.000E+00   9.678E-05 -2.756E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -2.202E-05  7.753E-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
  3  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00  -7.098E-06  2.671E-02   0.000E+00  0.000E+00   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   1.011E-05  1.939E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -5.699E-05 -2.560E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  4 -4  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
  4 -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
  4 -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
  4 -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
  4  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
  4  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
  4  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
  4  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
  4  4  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

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

 Threshold  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  7.0685538486E-02  4.4257642742E-03  0.0000000000E+00
  4.4257642742E-03  7.0685538486E-02  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  3.3722558200E-02

 Crystal Tensor_dd(ke,ks) (Mbarn)
  1.4137107697E-01  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  1.4137107697E-01  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  6.7445116400E-02

 Convertion factor =  71.38354 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    22.000  1.41371E-01  1.41371E-01  6.74451E-02  1.16729E-01

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

 Energ =  24.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  16

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

 iapr =  1, Z = 22, lmax = 4

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.119E-06   2.178E-03   3.391E-04
  1  0    1  1    -2.145E-04   6.994E-03   6.675E-04
  2  0    1  1     7.382E-05  -3.870E-03  -6.026E-04
  3  0    1  1     5.512E-06  -3.798E-04  -7.556E-05
  4  0    1  1     1.971E-06  -1.664E-04  -3.964E-05

 iapr =  2, Z =  8, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -6.811E-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  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -7.262E-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
  1  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -8.018E-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
  2 -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
  2 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00   1.754E-04  7.906E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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
  3 -1  1     0.000E+00  0.000E+00   1.170E-04 -2.576E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -2.228E-04  6.934E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -1.250E-04  2.408E-02   0.000E+00  0.000E+00   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   4.193E-05  4.014E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -1.155E-04 -2.391E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  4 -4  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
  4 -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
  4 -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
  4 -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
  4  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
  4  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
  4  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
  4  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
  4  4  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

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

 Threshold  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  7.1549307552E-02  5.8232734425E-03  0.0000000000E+00
  5.8232734425E-03  7.1549307552E-02  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  7.0075753725E-02

 Crystal Tensor_dd(ke,ks) (Mbarn)
  1.4309861510E-01  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  1.4309861510E-01  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  1.4015150745E-01

 Convertion factor =  71.41216 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    24.000  1.43099E-01  1.43099E-01  1.40152E-01  1.42116E-01

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

 Energ =  26.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  17

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

 iapr =  1, Z = 22, lmax = 4

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.128E-06   2.194E-03   3.416E-04
  1  0    1  1    -2.110E-04   6.877E-03   6.561E-04
  2  0    1  1     7.212E-05  -3.780E-03  -5.886E-04
  3  0    1  1     5.105E-06  -3.517E-04  -6.997E-05
  4  0    1  1     1.750E-06  -1.477E-04  -3.519E-05

 iapr =  2, Z =  8, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -6.591E-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  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -8.564E-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
  1  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -7.174E-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
  2 -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
  2 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00   3.206E-04  8.068E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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
  3 -1  1     0.000E+00  0.000E+00   1.427E-04 -2.204E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -4.642E-04  1.658E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -2.385E-04  1.314E-02   0.000E+00  0.000E+00   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   2.143E-05  4.128E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -2.120E-04 -2.073E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  4 -4  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
  4 -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
  4 -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
  4 -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
  4  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
  4  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
  4  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
  4  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
  4  4  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

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

 Threshold  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  6.4234796625E-02  2.7182832824E-03  0.0000000000E+00
  2.7182832824E-03  6.4234796625E-02  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  7.9925894035E-02

 Crystal Tensor_dd(ke,ks) (Mbarn)
  1.2846959325E-01  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  1.2846959325E-01  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  1.5985178807E-01

 Convertion factor =  71.44078 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    26.000  1.28470E-01  1.28470E-01  1.59852E-01  1.38930E-01

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

 Energ =  28.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  17

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

 iapr =  1, Z = 22, lmax = 4

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.137E-06   2.210E-03   3.441E-04
  1  0    1  1    -2.080E-04   6.776E-03   6.464E-04
  2  0    1  1     7.085E-05  -3.712E-03  -5.781E-04
  3  0    1  1     4.766E-06  -3.282E-04  -6.530E-05
  4  0    1  1     1.570E-06  -1.325E-04  -3.156E-05

 iapr =  2, Z =  8, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -6.541E-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  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -7.108E-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
  1  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -6.900E-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
  2 -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
  2 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00   5.990E-04  8.118E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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
  3 -1  1     0.000E+00  0.000E+00   1.899E-04 -1.832E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -6.092E-04  1.762E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -3.278E-04  6.048E-03   0.000E+00  0.000E+00   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  -1.639E-06  2.818E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -2.878E-04 -1.874E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  4 -4  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
  4 -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
  4 -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
  4 -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
  4  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
  4  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
  4  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
  4  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
  4  4  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

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

 Threshold  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  6.0919443471E-02  1.6257265947E-03  0.0000000000E+00
  1.6257265947E-03  6.0919443471E-02  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  6.4433834006E-02

 Crystal Tensor_dd(ke,ks) (Mbarn)
  1.2183888694E-01  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  1.2183888694E-01  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  1.2886766801E-01

 Convertion factor =  71.46941 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    28.000  1.21839E-01  1.21839E-01  1.28868E-01  1.24182E-01

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

 Energ =  30.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  18

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

 iapr =  1, Z = 22, lmax = 4

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.146E-06   2.227E-03   3.468E-04
  1  0    1  1    -2.054E-04   6.688E-03   6.378E-04
  2  0    1  1     6.993E-05  -3.663E-03  -5.704E-04
  3  0    1  1     4.481E-06  -3.085E-04  -6.138E-05
  4  0    1  1     1.421E-06  -1.199E-04  -2.856E-05

 iapr =  2, Z =  8, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -6.653E-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  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -6.622E-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
  1  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -6.830E-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
  2 -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
  2 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00   9.742E-04  8.357E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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
  3 -1  1     0.000E+00  0.000E+00   2.662E-04 -1.440E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -9.314E-04  6.221E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -3.786E-04  3.385E-03   0.000E+00  0.000E+00   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  -1.028E-05  2.146E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -3.179E-04 -1.461E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  4 -4  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
  4 -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
  4 -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
  4 -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
  4  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
  4  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
  4  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
  4  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
  4  4  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

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

 Threshold  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  5.9552302481E-02  7.8188087524E-04  0.0000000000E+00
  7.8188087524E-04  5.9552302481E-02  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  5.8499636306E-02

 Crystal Tensor_dd(ke,ks) (Mbarn)
  1.1910460496E-01  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  1.1910460496E-01  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  1.1699927261E-01

 Convertion factor =  71.49803 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    30.000  1.19105E-01  1.19105E-01  1.16999E-01  1.18403E-01

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

 Energ =  32.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  18

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

 iapr =  1, Z = 22, lmax = 4

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.155E-06   2.245E-03   3.495E-04
  1  0    1  1    -2.031E-04   6.610E-03   6.302E-04
  2  0    1  1     6.930E-05  -3.629E-03  -5.651E-04
  3  0    1  1     4.239E-06  -2.917E-04  -5.805E-05
  4  0    1  1     1.297E-06  -1.093E-04  -2.606E-05

 iapr =  2, Z =  8, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -6.832E-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  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -7.475E-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
  1  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -7.044E-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
  2 -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
  2 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00   1.198E-03  6.727E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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
  3 -1  1     0.000E+00  0.000E+00   3.326E-04 -1.043E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -1.352E-03 -1.584E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -4.313E-04  3.034E-03   0.000E+00  0.000E+00   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  -7.707E-05  1.826E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -2.919E-04 -8.551E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  4 -4  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
  4 -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
  4 -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
  4 -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
  4  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
  4  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
  4  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
  4  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
  4  4  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

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

 Threshold  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  5.9895346917E-02  9.1880927096E-04  0.0000000000E+00
  9.1880927096E-04  5.9895346917E-02  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  6.4532295416E-02

 Crystal Tensor_dd(ke,ks) (Mbarn)
  1.1979069383E-01  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  1.1979069383E-01  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  1.2906459083E-01

 Convertion factor =  71.52665 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    32.000  1.19791E-01  1.19791E-01  1.29065E-01  1.22882E-01

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

 Energ =  34.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  18

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

 iapr =  1, Z = 22, lmax = 4

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.164E-06   2.262E-03   3.522E-04
  1  0    1  1    -2.010E-04   6.540E-03   6.234E-04
  2  0    1  1     6.892E-05  -3.608E-03  -5.618E-04
  3  0    1  1     4.032E-06  -2.774E-04  -5.520E-05
  4  0    1  1     1.191E-06  -1.005E-04  -2.394E-05

 iapr =  2, Z =  8, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -7.075E-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  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -8.796E-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
  1  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -7.598E-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
  2 -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
  2 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00   1.017E-03  1.927E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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
  3 -1  1     0.000E+00  0.000E+00   3.258E-04 -6.205E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -1.604E-03 -3.042E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -5.570E-04  2.361E-03   0.000E+00  0.000E+00   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  -2.273E-04  9.434E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -1.457E-04  6.203E-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
  4 -4  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
  4 -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
  4 -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
  4 -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
  4  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
  4  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
  4  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
  4  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
  4  4  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

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

 Threshold  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  6.2026921718E-02  2.2071300637E-03  0.0000000000E+00
  2.2071300637E-03  6.2026921718E-02  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  7.4367409702E-02

 Crystal Tensor_dd(ke,ks) (Mbarn)
  1.2405384344E-01  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  1.2405384344E-01  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  1.4873481940E-01

 Convertion factor =  71.55527 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    34.000  1.24054E-01  1.24054E-01  1.48735E-01  1.32281E-01

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

 Energ =  36.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  19

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

 iapr =  1, Z = 22, lmax = 4

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.174E-06   2.280E-03   3.550E-04
  1  0    1  1    -1.991E-04   6.477E-03   6.172E-04
  2  0    1  1     6.876E-05  -3.598E-03  -5.603E-04
  3  0    1  1     3.854E-06  -2.651E-04  -5.275E-05
  4  0    1  1     1.102E-06  -9.287E-05  -2.214E-05

 iapr =  2, Z =  8, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -7.366E-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  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -9.588E-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
  1  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -8.318E-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
  2 -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
  2 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00   2.884E-04 -4.478E-03   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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
  3 -1  1     0.000E+00  0.000E+00   1.871E-04  1.218E-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
  3  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00  -1.561E-03 -3.133E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -8.287E-04 -1.963E-03   0.000E+00  0.000E+00   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  -3.466E-04 -1.021E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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   3.291E-04  1.647E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  4 -4  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
  4 -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
  4 -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
  4 -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
  4  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
  4  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
  4  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
  4  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
  4  4  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

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

 Threshold  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  6.5043440804E-02  3.9488800164E-03  0.0000000000E+00
  3.9488800164E-03  6.5043440804E-02  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  7.9523667282E-02

 Crystal Tensor_dd(ke,ks) (Mbarn)
  1.3008688161E-01  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  1.3008688161E-01  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  1.5904733456E-01

 Convertion factor =  71.58389 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    36.000  1.30087E-01  1.30087E-01  1.59047E-01  1.39740E-01

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

 Energ =  38.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  19

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

 iapr =  1, Z = 22, lmax = 4

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.183E-06   2.298E-03   3.579E-04
  1  0    1  1    -1.974E-04   6.418E-03   6.114E-04
  2  0    1  1     6.879E-05  -3.599E-03  -5.604E-04
  3  0    1  1     3.700E-06  -2.544E-04  -5.064E-05
  4  0    1  1     1.025E-06  -8.636E-05  -2.059E-05

 iapr =  2, Z =  8, lmax = 3

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -7.647E-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  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -9.935E-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
  1  1  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -8.792E-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
  2 -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
  2 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00  -1.083E-03 -1.106E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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
  3 -1  1     0.000E+00  0.000E+00  -1.808E-04  1.162E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -9.126E-04 -2.481E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -1.320E-03 -1.541E-02   0.000E+00  0.000E+00   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  -4.169E-04 -4.232E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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   1.383E-03  4.081E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  4 -4  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
  4 -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
  4 -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
  4 -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
  4  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
  4  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
  4  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
  4  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
  4  4  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

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

 Threshold  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  6.6968435958E-02  4.6642072148E-03  0.0000000000E+00
  4.6642072148E-03  6.6968435958E-02  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  8.0946492642E-02

 Crystal Tensor_dd(ke,ks) (Mbarn)
  1.3393687192E-01  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  1.3393687192E-01  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  1.6189298528E-01

 Convertion factor =  71.61252 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    38.000  1.33937E-01  1.33937E-01  1.61893E-01  1.43256E-01

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

 Energ =  40.00000 eV

 Vmoy =  -3.76527 eV, Vmftabs = -14.11225 eV

 Vmoy_out =  -3.81365 eV

 Cut along the line of unitary vector =  1.000  1.000  0.000
  and passing through  =  0.000  0.000  0.000

   12  / ntrace
   xval    yval    zval      vr       rho
  0.0000  0.0000  0.0000 -2.993E+07  8.790E+03
  0.2500  0.2500  0.0000 -2.278E+02  1.526E+00
  0.5000  0.5000  0.0000 -4.374E+01  2.439E-01
  0.7500  0.7500  0.0000 -8.486E+00  3.168E-02
  1.0000  1.0000  0.0000  1.223E+00  1.406E-02
  1.2500  1.2500  0.0000  5.174E+00  8.678E-03
  1.5000  1.5000  0.0000  7.575E+00  5.573E-03
  1.7500  1.7500  0.0000  7.582E+00  5.582E-03
  2.0000  2.0000  0.0000  5.158E+00  8.704E-03
  2.2500  2.2500  0.0000  1.192E+00  1.410E-02
  2.5000  2.5000  0.0000 -8.591E+00  3.194E-02
  2.7500  2.7500  0.0000 -1.996E+01  8.844E-02

 lmaxso =  19

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

 iapr =  1, Z = 22, lmax = 4

 Radial integral
  l  m  isp isol    monopole    dipole    quadrupole     iseuil = 1
  0  0    1  1     1.193E-06   2.317E-03   3.607E-04
  1  0    1  1    -1.958E-04   6.363E-03   6.061E-04
  2  0    1  1     6.898E-05  -3.608E-03  -5.618E-04
  3  0    1  1     3.567E-06  -2.452E-04  -4.880E-05
  4  0    1  1     9.582E-07  -8.073E-05  -1.925E-05

 iapr =  2, Z =  8, lmax = 4

 Multiple scattering amplitude, Taull:
( l, m, s)            0  0                   1 -1                   1  0                   1  1                   2 -2                   2 -1                   2  0                   2  1                   2  2
  0  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
  1 -1  1     0.000E+00  0.000E+00   0.000E+00 -7.939E-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  0  1     0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00 -1.028E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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 -8.707E-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
  2 -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
  2 -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
  2  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
  2  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
  2  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
  3 -3  1     0.000E+00  0.000E+00  -2.796E-03 -1.915E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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
  3 -1  1     0.000E+00  0.000E+00  -5.149E-04  3.224E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -3.053E-04 -1.575E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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  -1.724E-03 -4.270E-02   0.000E+00  0.000E+00   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  -2.520E-04 -9.307E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   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   2.696E-03  6.837E-02   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00   0.000E+00  0.000E+00
  4 -4  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
  4 -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
  4 -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
  4 -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
  4  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
  4  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
  4  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
  4  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
  4  4  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

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

 Threshold  K1

 Tensor_dd(ke,ks), prototypical atom (Mbarn)
  6.6685163334E-02  3.0754582529E-03  0.0000000000E+00
  3.0754582529E-03  6.6685163334E-02  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  8.2340815358E-02

 Crystal Tensor_dd(ke,ks) (Mbarn)
  1.3337032667E-01  0.0000000000E+00  0.0000000000E+00
  0.0000000000E+00  1.3337032667E-01  0.0000000000E+00
  0.0000000000E+00  0.0000000000E+00  1.6468163072E-01

 Convertion factor =  71.64114 (numb. of electron/Mbarn)

   Total signal

    Energy    (110)        (-110)       (001)       <xanes>   
    40.000  1.33370E-01  1.33370E-01  1.64682E-01  1.43807E-01

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

 Subroutine time (sCPU)
    Lectur =      0.016    Reseau =      0.156    Potent =      9.813
    Ylm    =      0.031    Potex  =      0.031    Sphere =      0.141
    Mat    =    122.297    Tensor =      0.000    Coabs  =      0.000
    Rempli =      2.125    Triang =    107.094
    Total  =    132.484

 Total time =   0 h,  2 min, 12 sCPU
