
     Program XSpectra v.5.2.0 (svn rev. 11610M) starts on 23Jul2015 at 19:12: 9 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     1 processors

     -------------------------------------------------------------------------
                    __  ____                 _
                    \ \/ / _\_ __   ___  ___| |_ _ __ __ _
                     \  /\ \| '_ \ / _ \/ __| __| '__/ _` |
                     /  \_\ \ |_) |  __/ (__| |_| | | (_| |
                    /_/\_\__/ .__/ \___|\___|\__|_|  \__,_|
                            |_|

     In publications arising from the use of XSpectra, please cite:
      - O. Bunau and M. Calandra,
        Phys. Rev. B 87, 205105 (2013)
      - Ch. Gougoussis, M. Calandra, A. P. Seitsonen, F. Mauri,
        Phys. Rev. B 80, 075102 (2009)
      - M. Taillefumier, D. Cabaret, A. M. Flank, and F. Mauri,
        Phys. Rev. B 66, 195107 (2002)

     -------------------------------------------------------------------------
                                Reading input_file
     -------------------------------------------------------------------------

     calculation: xanes_dipole

     xepsilon  [crystallographic coordinates]:   1.000000   1.000000   1.000000

     xonly_plot: FALSE
        => complete calculation: Lanczos + spectrum plot

     filecore (core-wavefunction file): Cu.wfc              

     main plot parameters:
        cut_occ_states: TRUE
        gamma_mode:  constant
        -> using xgamma [eV]:  0.50
        xemin [eV]: -10.00
        xemax [eV]:  80.00
        xnepoint: 1000
        xe0 [eV]:  11.533500 (energy zero read in input file)

     WARNING: variable ef_r is obsolete

     -------------------------------------------------------------------------
                      Reading SCF save directory: Cu.save
     -------------------------------------------------------------------------


     Reading data from directory:
     /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/Cu.save

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

     WARNING: atomic wfc #  6 for atom type 1 has zero norm
     WARNING: atomic wfc #  7 for atom type 1 has zero norm

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         313     121     43                 3719      941     181


     Check: negative/imaginary core charge=   -0.000110    0.000000

     negative rho (up, down):  1.147E-03 0.000E+00

     the Fermi energy is    11.5335 ev

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         313     121     55                 3719      941     259



     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.8049  a.u.
     unit-cell volume          =      78.7769 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =        11.00
     number of Kohn-Sham states=           20
     kinetic-energy cutoff     =      20.0000  Ry
     charge density cutoff     =     200.0000  Ry
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)

     celldm(1)=   6.804868  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PseudoPot. # 1 for Cu read from file:
     /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Cu_US_PBE_3pj_lowE.UPF
     MD5 check sum: 12d8352882989a2866661a2a32bec440
     Pseudo is Ultrasoft + core correction, Zval = 11.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1199 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Cu            11.00     1.00000     Cu( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Cu  tau(   1) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=    27  Methfessel-Paxton smearing, width (Ry)=  0.0300
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0740741
        k(    2) = (  -0.3333333   0.3333333  -0.3333333), wk =   0.0740741
        k(    3) = (  -0.6666667   0.6666667  -0.6666667), wk =   0.0740741
        k(    4) = (   0.3333333   0.3333333   0.3333333), wk =   0.0740741
        k(    5) = (   0.0000000   0.6666667   0.0000000), wk =   0.0740741
        k(    6) = (  -0.3333333   1.0000000  -0.3333333), wk =   0.0740741
        k(    7) = (   0.6666667   0.6666667   0.6666667), wk =   0.0740741
        k(    8) = (   0.3333333   1.0000000   0.3333333), wk =   0.0740741
        k(    9) = (   0.0000000   1.3333333   0.0000000), wk =   0.0740741
        k(   10) = (  -0.3333333  -0.3333333   0.3333333), wk =   0.0740741
        k(   11) = (  -0.6666667   0.0000000   0.0000000), wk =   0.0740741
        k(   12) = (  -1.0000000   0.3333333  -0.3333333), wk =   0.0740741
        k(   13) = (   0.0000000   0.0000000   0.6666667), wk =   0.0740741
        k(   14) = (  -0.3333333   0.3333333   0.3333333), wk =   0.0740741
        k(   15) = (  -0.6666667   0.6666667   0.0000000), wk =   0.0740741
        k(   16) = (   0.3333333   0.3333333   1.0000000), wk =   0.0740741
        k(   17) = (   0.0000000   0.6666667   0.6666667), wk =   0.0740741
        k(   18) = (  -0.3333333   1.0000000   0.3333333), wk =   0.0740741
        k(   19) = (  -0.6666667  -0.6666667   0.6666667), wk =   0.0740741
        k(   20) = (  -1.0000000  -0.3333333   0.3333333), wk =   0.0740741
        k(   21) = (  -1.3333333   0.0000000   0.0000000), wk =   0.0740741
        k(   22) = (  -0.3333333  -0.3333333   1.0000000), wk =   0.0740741
        k(   23) = (  -0.6666667   0.0000000   0.6666667), wk =   0.0740741
        k(   24) = (  -1.0000000   0.3333333   0.3333333), wk =   0.0740741
        k(   25) = (   0.0000000   0.0000000   1.3333333), wk =   0.0740741
        k(   26) = (  -0.3333333   0.3333333   1.0000000), wk =   0.0740741
        k(   27) = (  -0.6666667   0.6666667   0.6666667), wk =   0.0740741

     Dense  grid:     3719 G-vectors     FFT dimensions: (  24,  24,  24)

     Smooth grid:      941 G-vectors     FFT dimensions: (  15,  15,  15)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.04 Mb     (     129,   20)
        NL pseudopotentials             0.04 Mb     (     129,   18)
        Each V/rho on FFT grid          0.21 Mb     (   13824)
        Each G-vector array             0.03 Mb     (    3719)
        G-vector shells                 0.00 Mb     (      80)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.04 Mb     (     129,   20)
        Each subspace H/S matrix        0.01 Mb     (      20,   20)
        Each <psi_i|beta_j> matrix      0.01 Mb     (      18,   20)

     Check: negative/imaginary core charge=   -0.000110    0.000000

     The potential is recalculated from file :
     /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/Cu.save/charge-density.dat


     negative rho (up, down):  1.147E-03 0.000E+00
     Starting wfc are   13 atomic +    7 random wfc

     -------------------------------------------------------------------------
               Reading core wavefunction file for the absorbing atom
     -------------------------------------------------------------------------

     Cu.wfc successfully read

     -------------------------------------------------------------------------
                              Attributing the PAW radii 
                     for the absorbing atom [units: Bohr radius]
     -------------------------------------------------------------------------

        PAW proj 1: r_paw(l= 0)= 2.00  (from input file))
        PAW proj 2: r_paw(l= 0)= 2.00  (from input file))
        PAW proj 3: r_paw(l= 1)= 3.90  (1.5*r_cut)
        PAW proj 4: r_paw(l= 1)= 3.90  (1.5*r_cut)
        PAW proj 5: r_paw(l= 2)= 2.00  (from input file))
        PAW proj 6: r_paw(l= 2)= 2.00  (from input file))
        PAW proj 7: r_paw(l= 2)= 2.00  (from input file))

        NB: The calculation will not necessary use all these r_paw values.
            - For a edge in the electric-dipole approximation,
              only the r_paw(l=1) values are used.
            - For a K edge in the electric-quadrupole approximation,
              only the r_paw(l=2) values are used.

            - For a L2 or L3 edge in the electric-quadrupole approximation,

              all projectors (s, p and d) are used.


     init_gipaw_1: projectors nearly linearly dependent:
     ntyp =  1, l/n1/n2 =  0 2 1  0.99956036
     init_gipaw_1: projectors nearly linearly dependent:
     ntyp =  1, l/n1/n2 =  2 2 1  0.99193902


     -------------------------------------------------------------------------
                           Getting the Fermi energy 
     -------------------------------------------------------------------------

     From SCF save directory:
        ef    [eV]:   11.5335

     -> ef (in eV) will be written in x_save_file

     -------------------------------------------------------------------------
                           Energy zero of the spectrum 
     -------------------------------------------------------------------------

     -> ef will NOT be used as energy zero of the spectrum
       (because xe0 read in input file)

     -------------------------------------------------------------------------
                              Verification of the PAW relations 
     -------------------------------------------------------------------------

        atom type   total number of projectors
                1      7

        atom type    l   number of projectors per ang. mom.
                1    0      2
                1    1      2
                1    2      3

        Overlaps between partial waves and projectors (radial)
        ------------------------------------------------------

        < 	ilde{phi}_{l,n} | 	ilde{p}_{l,nn} > = delta_{n,nn}  ?

        <tilde{phi}_ 1 0          |tilde{p}_ 1 0>=    0.99989593
        <tilde{phi}_ 1 0          |tilde{p}_ 2 0>=    0.00010369
        <tilde{phi}_ 2 0          |tilde{p}_ 1 0>=   -0.00008699
        <tilde{phi}_ 2 0          |tilde{p}_ 2 0>=    1.00008669
        <tilde{phi}_ 3 1          |tilde{p}_ 3 1>=    0.99998812
        <tilde{phi}_ 3 1          |tilde{p}_ 4 1>=    0.00001179
        <tilde{phi}_ 4 1          |tilde{p}_ 3 1>=   -0.00000091
        <tilde{phi}_ 4 1          |tilde{p}_ 4 1>=    1.00000100
        <tilde{phi}_ 5 2          |tilde{p}_ 5 2>=    0.99459426
        <tilde{phi}_ 5 2          |tilde{p}_ 6 2>=    0.00832889
        <tilde{phi}_ 5 2          |tilde{p}_ 7 2>=   -0.00304440
        <tilde{phi}_ 6 2          |tilde{p}_ 5 2>=   -0.00251268
        <tilde{phi}_ 6 2          |tilde{p}_ 6 2>=    1.00387220
        <tilde{phi}_ 6 2          |tilde{p}_ 7 2>=   -0.00141582
        <tilde{phi}_ 7 2          |tilde{p}_ 5 2>=    0.00250213
        <tilde{phi}_ 7 2          |tilde{p}_ 6 2>=   -0.00385313
        <tilde{phi}_ 7 2          |tilde{p}_ 7 2>=    1.00140727

        Checking normalization of pseudo,ae wfc and projectors
        (radial part only, integral up to r_c)
        ------------------------------------------------------

        l,   n, |proj|^2, |pswf|^2 , |aewf|^2
           0   1  714.55804275    0.94306826    1.48693352
           0   2  727.12731377    0.86700298    1.41895752
           1   3   21.51562387    1.45092372    1.49856126
           1   4   23.53372479    1.12353398    1.19310810
           2   5**************   11.63015129    1.57703762
           2   6**************   10.21617663    1.32607342
           2   785570.14964916    7.59595256    1.07673946

        Checking linear dependence of projectors
        ----------------------------------------

        atom type:   1
        number of projectors projector  =  2 angular momentum=   0
            1.00000000    0.99956036
            0.99956036    1.00000000
        Eigenvalues S matrix:
             1    0.00043964
             2    1.99956036

        atom type:   1
        number of projectors projector  =  2 angular momentum=   1
            1.00000000    0.98581689
            0.98581689    1.00000000
        Eigenvalues S matrix:
             1    0.01418311
             2    1.98581689

        atom type:   1
        number of projectors projector  =  3 angular momentum=   2
            1.00000000    0.99193902    0.93819945
            0.99193902    1.00000000    0.97449113
            0.93819945    0.97449113    1.00000000
        Eigenvalues S matrix:
             1    0.00000063
             2    0.06340818
             3    2.93659119


     -------------------------------------------------------------------------
                          Starting XANES calculation
                     in the electric dipole approximation
     Method of calculation based on the Lanczos recursion algorithm
     --------------------------------------------------------------
        - STEP 1: Construction of a kpoint-dependent Lanczos basis,
          in which the Hamiltonian is tridiagonal (each 'iter' 
          corresponds to the calculation of one more Lanczos vector)
        - STEP 2: Calculation of the cross-section as a continued fraction
          averaged over the k-points.

     ... Begin STEP 1 ...

Transitions calculated according to the \delta_l = + 1 rule

 5
 There are  3  projectors/channels
 for angular moment 2  and atom type 1
 norm of core wfc =    1.00000000
 ----------------------------------------------------------------
l =  2    Radial matrix element proj. ( 1)=    0.40344860
l =  2    Radial matrix element proj. ( 2)=    0.39450815
l =  2    Radial matrix element proj. ( 3)=    0.36476012
 ----------------------------------------------------------------
 The value of the radial integrals for different l cannot be compared.
          Remember the AE wfc do not have the same norm !


 Starting k-point :  1
 total cpu time spent up to now is      1.61 secs
 Hilbert space is saturated
 xniter is set equal to  113
 Hint: Increase Kinetic Energy cutoff in your SCF simulation
 total cpu time spent 1 is      1.61 secs
 total cpu time spent 3 is      1.61 secs
 norm initial vector= 0.04550362273551778
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =   1
k-point coordinate, isk    0.000000    0.000000    0.000000 1
Norm of the initial vector =  0.045503623 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.63 secs

 Starting k-point :  2
 total cpu time spent up to now is      1.63 secs
 total cpu time spent 1 is      1.63 secs
 total cpu time spent 3 is      1.63 secs
 norm initial vector= 0.046558876750243824
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =   2
k-point coordinate, isk   -0.333333    0.333333   -0.333333 1
Norm of the initial vector =  0.046558877 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.65 secs

 Starting k-point :  3
 total cpu time spent up to now is      1.65 secs
 total cpu time spent 1 is      1.65 secs
 total cpu time spent 3 is      1.65 secs
 norm initial vector= 0.04655887675024457
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =   3
k-point coordinate, isk   -0.666667    0.666667   -0.666667 1
Norm of the initial vector =  0.046558877 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.66 secs

 Starting k-point :  4
 total cpu time spent up to now is      1.66 secs
 total cpu time spent 1 is      1.66 secs
 total cpu time spent 3 is      1.66 secs
 norm initial vector= 0.04767044936060478
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =   4
k-point coordinate, isk    0.333333    0.333333    0.333333 1
Norm of the initial vector =  0.047670449 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.68 secs

 Starting k-point :  5
 total cpu time spent up to now is      1.68 secs
 total cpu time spent 1 is      1.68 secs
 total cpu time spent 3 is      1.68 secs
 norm initial vector= 0.05153812110321189
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =   5
k-point coordinate, isk    0.000000    0.666667    0.000000 1
Norm of the initial vector =  0.051538121 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.70 secs

 Starting k-point :  6
 total cpu time spent up to now is      1.70 secs
 total cpu time spent 1 is      1.70 secs
 total cpu time spent 3 is      1.70 secs
 norm initial vector= 0.04644338726752665
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =   6
k-point coordinate, isk   -0.333333    1.000000   -0.333333 1
Norm of the initial vector =  0.046443387 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.71 secs

 Starting k-point :  7
 total cpu time spent up to now is      1.71 secs
 total cpu time spent 1 is      1.71 secs
 total cpu time spent 3 is      1.71 secs
 norm initial vector= 0.04767044936060523
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =   7
k-point coordinate, isk    0.666667    0.666667    0.666667 1
Norm of the initial vector =  0.047670449 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.73 secs

 Starting k-point :  8
 total cpu time spent up to now is      1.73 secs
 total cpu time spent 1 is      1.73 secs
 total cpu time spent 3 is      1.73 secs
 norm initial vector= 0.04644338726752593
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =   8
k-point coordinate, isk    0.333333    1.000000    0.333333 1
Norm of the initial vector =  0.046443387 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.75 secs

 Starting k-point :  9
 total cpu time spent up to now is      1.75 secs
 total cpu time spent 1 is      1.75 secs
 total cpu time spent 3 is      1.75 secs
 norm initial vector= 0.05153812110321105
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =   9
k-point coordinate, isk    0.000000    1.333333    0.000000 1
Norm of the initial vector =  0.051538121 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.77 secs

 Starting k-point :  10
 total cpu time spent up to now is      1.77 secs
 total cpu time spent 1 is      1.77 secs
 total cpu time spent 3 is      1.77 secs
 norm initial vector= 0.04767044936060389
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  10
k-point coordinate, isk   -0.333333   -0.333333    0.333333 1
Norm of the initial vector =  0.047670449 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.78 secs

 Starting k-point :  11
 total cpu time spent up to now is      1.78 secs
 total cpu time spent 1 is      1.78 secs
 total cpu time spent 3 is      1.78 secs
 norm initial vector= 0.05153812110321281
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  11
k-point coordinate, isk   -0.666667    0.000000    0.000000 1
Norm of the initial vector =  0.051538121 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.80 secs

 Starting k-point :  12
 total cpu time spent up to now is      1.80 secs
 total cpu time spent 1 is      1.80 secs
 total cpu time spent 3 is      1.80 secs
 norm initial vector= 0.04644338726752661
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  12
k-point coordinate, isk   -1.000000    0.333333   -0.333333 1
Norm of the initial vector =  0.046443387 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.82 secs

 Starting k-point :  13
 total cpu time spent up to now is      1.82 secs
 total cpu time spent 1 is      1.82 secs
 total cpu time spent 3 is      1.82 secs
 norm initial vector= 0.05148524168124587
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  13
k-point coordinate, isk    0.000000    0.000000    0.666667 1
Norm of the initial vector =  0.051485242 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.83 secs

 Starting k-point :  14
 total cpu time spent up to now is      1.83 secs
 total cpu time spent 1 is      1.83 secs
 total cpu time spent 3 is      1.83 secs
 norm initial vector= 0.0472442433205533
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  14
k-point coordinate, isk   -0.333333    0.333333    0.333333 1
Norm of the initial vector =  0.047244243 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.85 secs

 Starting k-point :  15
 total cpu time spent up to now is      1.85 secs
 total cpu time spent 1 is      1.85 secs
 total cpu time spent 3 is      1.85 secs
 norm initial vector= 0.04450444093569253
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  15
k-point coordinate, isk   -0.666667    0.666667    0.000000 1
Norm of the initial vector =  0.044504441 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.87 secs

 Starting k-point :  16
 total cpu time spent up to now is      1.87 secs
 total cpu time spent 1 is      1.87 secs
 total cpu time spent 3 is      1.87 secs
 norm initial vector= 0.04618247076571695
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  16
k-point coordinate, isk    0.333333    0.333333    1.000000 1
Norm of the initial vector =  0.046182471 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.89 secs

 Starting k-point :  17
 total cpu time spent up to now is      1.89 secs
 total cpu time spent 1 is      1.89 secs
 total cpu time spent 3 is      1.89 secs
 norm initial vector= 0.04806901729929861
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  17
k-point coordinate, isk    0.000000    0.666667    0.666667 1
Norm of the initial vector =  0.048069017 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.90 secs

 Starting k-point :  18
 total cpu time spent up to now is      1.90 secs
 total cpu time spent 1 is      1.90 secs
 total cpu time spent 3 is      1.90 secs
 norm initial vector= 0.04806901729929742
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  18
k-point coordinate, isk   -0.333333    1.000000    0.333333 1
Norm of the initial vector =  0.048069017 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.92 secs

 Starting k-point :  19
 total cpu time spent up to now is      1.92 secs
 total cpu time spent 1 is      1.92 secs
 total cpu time spent 3 is      1.92 secs
 norm initial vector= 0.04767044936060536
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  19
k-point coordinate, isk   -0.666667   -0.666667    0.666667 1
Norm of the initial vector =  0.047670449 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.94 secs

 Starting k-point :  20
 total cpu time spent up to now is      1.94 secs
 total cpu time spent 1 is      1.94 secs
 total cpu time spent 3 is      1.94 secs
 norm initial vector= 0.046443387267526164
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  20
k-point coordinate, isk   -1.000000   -0.333333    0.333333 1
Norm of the initial vector =  0.046443387 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.95 secs

 Starting k-point :  21
 total cpu time spent up to now is      1.95 secs
 total cpu time spent 1 is      1.95 secs
 total cpu time spent 3 is      1.95 secs
 norm initial vector= 0.05153812110321187
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  21
k-point coordinate, isk   -1.333333    0.000000    0.000000 1
Norm of the initial vector =  0.051538121 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.97 secs

 Starting k-point :  22
 total cpu time spent up to now is      1.97 secs
 total cpu time spent 1 is      1.97 secs
 total cpu time spent 3 is      1.97 secs
 norm initial vector= 0.04618247076571705
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  22
k-point coordinate, isk   -0.333333   -0.333333    1.000000 1
Norm of the initial vector =  0.046182471 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      1.99 secs

 Starting k-point :  23
 total cpu time spent up to now is      1.99 secs
 total cpu time spent 1 is      1.99 secs
 total cpu time spent 3 is      1.99 secs
 norm initial vector= 0.048069017299298904
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  23
k-point coordinate, isk   -0.666667    0.000000    0.666667 1
Norm of the initial vector =  0.048069017 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      2.00 secs

 Starting k-point :  24
 total cpu time spent up to now is      2.00 secs
 total cpu time spent 1 is      2.01 secs
 total cpu time spent 3 is      2.01 secs
 norm initial vector= 0.048069017299297356
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  24
k-point coordinate, isk   -1.000000    0.333333    0.333333 1
Norm of the initial vector =  0.048069017 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      2.02 secs

 Starting k-point :  25
 total cpu time spent up to now is      2.02 secs
 total cpu time spent 1 is      2.02 secs
 total cpu time spent 3 is      2.02 secs
 norm initial vector= 0.05148524168124558
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  25
k-point coordinate, isk    0.000000    0.000000    1.333333 1
Norm of the initial vector =  0.051485242 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      2.04 secs

 Starting k-point :  26
 total cpu time spent up to now is      2.04 secs
 total cpu time spent 1 is      2.04 secs
 total cpu time spent 3 is      2.04 secs
 norm initial vector= 0.044504440935691655
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  26
k-point coordinate, isk   -0.333333    0.333333    1.000000 1
Norm of the initial vector =  0.044504441 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      2.06 secs

 Starting k-point :  27
 total cpu time spent up to now is      2.06 secs
 total cpu time spent 1 is      2.06 secs
 total cpu time spent 3 is      2.06 secs
 norm initial vector= 0.04724424332055424
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  27
k-point coordinate, isk   -0.666667    0.666667    0.666667 1
Norm of the initial vector =  0.047244243 for state = 1
Number of iterations = 113 for state = 1
 -----------------------------------------
 total cpu time spent 4 is      2.07 secs

 Starting k-point :  1
 total cpu time spent up to now is      2.07 secs
 Hilbert space is saturated
 xniter is set equal to  113
 Hint: Increase Kinetic Energy cutoff in your SCF simulation
 total cpu time spent 1 is      2.07 secs
 total cpu time spent 3 is      2.07 secs
 norm initial vector= 0.06435184073817152
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =   1
k-point coordinate, isk    0.000000    0.000000    0.000000 1
Norm of the initial vector =  0.064351841 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.09 secs

 Starting k-point :  2
 total cpu time spent up to now is      2.09 secs
 total cpu time spent 1 is      2.09 secs
 total cpu time spent 3 is      2.09 secs
 norm initial vector= 0.06584419529434436
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =   2
k-point coordinate, isk   -0.333333    0.333333   -0.333333 1
Norm of the initial vector =  0.065844195 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.11 secs

 Starting k-point :  3
 total cpu time spent up to now is      2.11 secs
 total cpu time spent 1 is      2.11 secs
 total cpu time spent 3 is      2.11 secs
 norm initial vector= 0.06584419529434753
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =   3
k-point coordinate, isk   -0.666667    0.666667   -0.666667 1
Norm of the initial vector =  0.065844195 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.13 secs

 Starting k-point :  4
 total cpu time spent up to now is      2.13 secs
 total cpu time spent 1 is      2.13 secs
 total cpu time spent 3 is      2.13 secs
 norm initial vector= 0.06711549981539248
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =   4
k-point coordinate, isk    0.333333    0.333333    0.333333 1
Norm of the initial vector =  0.067115500 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.14 secs

 Starting k-point :  5
 total cpu time spent up to now is      2.14 secs
 total cpu time spent 1 is      2.14 secs
 total cpu time spent 3 is      2.14 secs
 norm initial vector= 0.07284852838986647
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =   5
k-point coordinate, isk    0.000000    0.666667    0.000000 1
Norm of the initial vector =  0.072848528 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.16 secs

 Starting k-point :  6
 total cpu time spent up to now is      2.16 secs
 total cpu time spent 1 is      2.16 secs
 total cpu time spent 3 is      2.16 secs
 norm initial vector= 0.06432443956645854
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =   6
k-point coordinate, isk   -0.333333    1.000000   -0.333333 1
Norm of the initial vector =  0.064324440 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.18 secs

 Starting k-point :  7
 total cpu time spent up to now is      2.18 secs
 total cpu time spent 1 is      2.18 secs
 total cpu time spent 3 is      2.18 secs
 norm initial vector= 0.06711549981539222
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =   7
k-point coordinate, isk    0.666667    0.666667    0.666667 1
Norm of the initial vector =  0.067115500 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.19 secs

 Starting k-point :  8
 total cpu time spent up to now is      2.19 secs
 total cpu time spent 1 is      2.19 secs
 total cpu time spent 3 is      2.19 secs
 norm initial vector= 0.06432443956645852
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =   8
k-point coordinate, isk    0.333333    1.000000    0.333333 1
Norm of the initial vector =  0.064324440 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.21 secs

 Starting k-point :  9
 total cpu time spent up to now is      2.21 secs
 total cpu time spent 1 is      2.21 secs
 total cpu time spent 3 is      2.21 secs
 norm initial vector= 0.07284852838986412
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =   9
k-point coordinate, isk    0.000000    1.333333    0.000000 1
Norm of the initial vector =  0.072848528 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.23 secs

 Starting k-point :  10
 total cpu time spent up to now is      2.23 secs
 total cpu time spent 1 is      2.23 secs
 total cpu time spent 3 is      2.23 secs
 norm initial vector= 0.06711549981539201
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  10
k-point coordinate, isk   -0.333333   -0.333333    0.333333 1
Norm of the initial vector =  0.067115500 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.25 secs

 Starting k-point :  11
 total cpu time spent up to now is      2.25 secs
 total cpu time spent 1 is      2.25 secs
 total cpu time spent 3 is      2.25 secs
 norm initial vector= 0.07284852838986801
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  11
k-point coordinate, isk   -0.666667    0.000000    0.000000 1
Norm of the initial vector =  0.072848528 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.26 secs

 Starting k-point :  12
 total cpu time spent up to now is      2.26 secs
 total cpu time spent 1 is      2.26 secs
 total cpu time spent 3 is      2.26 secs
 norm initial vector= 0.06432443956645939
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  12
k-point coordinate, isk   -1.000000    0.333333   -0.333333 1
Norm of the initial vector =  0.064324440 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.28 secs

 Starting k-point :  13
 total cpu time spent up to now is      2.28 secs
 total cpu time spent 1 is      2.28 secs
 total cpu time spent 3 is      2.28 secs
 norm initial vector= 0.07288591017296171
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  13
k-point coordinate, isk    0.000000    0.000000    0.666667 1
Norm of the initial vector =  0.072885910 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.30 secs

 Starting k-point :  14
 total cpu time spent up to now is      2.30 secs
 total cpu time spent 1 is      2.30 secs
 total cpu time spent 3 is      2.30 secs
 norm initial vector= 0.06741619635966822
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  14
k-point coordinate, isk   -0.333333    0.333333    0.333333 1
Norm of the initial vector =  0.067416196 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.32 secs

 Starting k-point :  15
 total cpu time spent up to now is      2.32 secs
 total cpu time spent 1 is      2.32 secs
 total cpu time spent 3 is      2.32 secs
 norm initial vector= 0.06568086851846712
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  15
k-point coordinate, isk   -0.666667    0.666667    0.000000 1
Norm of the initial vector =  0.065680869 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.33 secs

 Starting k-point :  16
 total cpu time spent up to now is      2.33 secs
 total cpu time spent 1 is      2.33 secs
 total cpu time spent 3 is      2.33 secs
 norm initial vector= 0.06797985654455016
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  16
k-point coordinate, isk    0.333333    0.333333    1.000000 1
Norm of the initial vector =  0.067979857 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.35 secs

 Starting k-point :  17
 total cpu time spent up to now is      2.35 secs
 total cpu time spent 1 is      2.35 secs
 total cpu time spent 3 is      2.35 secs
 norm initial vector= 0.06665921598511267
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  17
k-point coordinate, isk    0.000000    0.666667    0.666667 1
Norm of the initial vector =  0.066659216 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.37 secs

 Starting k-point :  18
 total cpu time spent up to now is      2.37 secs
 total cpu time spent 1 is      2.37 secs
 total cpu time spent 3 is      2.37 secs
 norm initial vector= 0.06665921598511161
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  18
k-point coordinate, isk   -0.333333    1.000000    0.333333 1
Norm of the initial vector =  0.066659216 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.39 secs

 Starting k-point :  19
 total cpu time spent up to now is      2.39 secs
 total cpu time spent 1 is      2.39 secs
 total cpu time spent 3 is      2.39 secs
 norm initial vector= 0.06711549981539362
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  19
k-point coordinate, isk   -0.666667   -0.666667    0.666667 1
Norm of the initial vector =  0.067115500 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.40 secs

 Starting k-point :  20
 total cpu time spent up to now is      2.40 secs
 total cpu time spent 1 is      2.40 secs
 total cpu time spent 3 is      2.40 secs
 norm initial vector= 0.06432443956645925
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  20
k-point coordinate, isk   -1.000000   -0.333333    0.333333 1
Norm of the initial vector =  0.064324440 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.42 secs

 Starting k-point :  21
 total cpu time spent up to now is      2.42 secs
 total cpu time spent 1 is      2.42 secs
 total cpu time spent 3 is      2.42 secs
 norm initial vector= 0.07284852838986575
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  21
k-point coordinate, isk   -1.333333    0.000000    0.000000 1
Norm of the initial vector =  0.072848528 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.44 secs

 Starting k-point :  22
 total cpu time spent up to now is      2.44 secs
 total cpu time spent 1 is      2.44 secs
 total cpu time spent 3 is      2.44 secs
 norm initial vector= 0.0679798565445498
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  22
k-point coordinate, isk   -0.333333   -0.333333    1.000000 1
Norm of the initial vector =  0.067979857 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.45 secs

 Starting k-point :  23
 total cpu time spent up to now is      2.45 secs
 total cpu time spent 1 is      2.45 secs
 total cpu time spent 3 is      2.45 secs
 norm initial vector= 0.0666592159851136
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  23
k-point coordinate, isk   -0.666667    0.000000    0.666667 1
Norm of the initial vector =  0.066659216 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.47 secs

 Starting k-point :  24
 total cpu time spent up to now is      2.47 secs
 total cpu time spent 1 is      2.47 secs
 total cpu time spent 3 is      2.47 secs
 norm initial vector= 0.0666592159851116
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  24
k-point coordinate, isk   -1.000000    0.333333    0.333333 1
Norm of the initial vector =  0.066659216 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.49 secs

 Starting k-point :  25
 total cpu time spent up to now is      2.49 secs
 total cpu time spent 1 is      2.49 secs
 total cpu time spent 3 is      2.49 secs
 norm initial vector= 0.07288591017296193
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  25
k-point coordinate, isk    0.000000    0.000000    1.333333 1
Norm of the initial vector =  0.072885910 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.51 secs

 Starting k-point :  26
 total cpu time spent up to now is      2.51 secs
 total cpu time spent 1 is      2.51 secs
 total cpu time spent 3 is      2.51 secs
 norm initial vector= 0.06568086851846733
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  26
k-point coordinate, isk   -0.333333    0.333333    1.000000 1
Norm of the initial vector =  0.065680869 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.52 secs

 Starting k-point :  27
 total cpu time spent up to now is      2.52 secs
 total cpu time spent 1 is      2.52 secs
 total cpu time spent 3 is      2.52 secs
 norm initial vector= 0.06741619635966989
 Starting lanczos
        !   XANES not converged after   113 iterations
        !   Estimated final error after    113iterations: F
 -----------------------------------------
k-point number =  27
k-point coordinate, isk   -0.666667    0.666667    0.666667 1
Norm of the initial vector =  0.067416196 for state = 2
Number of iterations = 113 for state = 2
 -----------------------------------------
 total cpu time spent 4 is      2.54 secs

     Results of STEP 1 successfully written in x_save_file
     x_save_file name: 
     ->  xanes.sav                                                        
     x_save_file version:  2

     ... End STEP 1 ...

     ... Begin STEP 2 ...

     The spectrum is calculated using the following parameters:
        xe0 [eV]:   11.5335
        the occupied states are cut
        xemin [eV]: -10.00
        xemax [eV]:  80.00
        xnepoint: 1000
        constant broadening parameter [eV]:    0.500
        Core level energy [eV]:  -952.3    
         (from electron binding energy of neutral atoms in X-ray data booklet)

     Cross-section successfully written in xanes.dat

     ... End STEP 2 ...

     xanes        :     84.14s CPU     84.29s WALL (       1 calls)

     -------------------------------------------------------------------------
                                END JOB XSpectra
     -------------------------------------------------------------------------

