Program XSpectra v.5.2.0 (svn rev. 11610M) starts on 20Aug2015 at 16:20:43 

     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]:   0.000000   0.000000   1.000000

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

     filecore (core-wavefunction file): Si.wfc              

     main plot parameters:
        cut_occ_states: TRUE
        gamma_mode:  constant
        -> using xgamma [eV]:  0.80
        xemin [eV]: -10.00
        xemax [eV]: 100.00
        xnepoint: 1000
        energy zero automatically set to the Fermi level

     Fermi level determined from SCF save directory (SiO2.save)
     NB: For an insulator (SCF calculated with occupations="fixed")
         the Fermi level will be placed at the position of HOMO.

     WARNING: variable ef_r is obsolete

     -------------------------------------------------------------------------
                      Reading SCF save directory: SiO2.save
     -------------------------------------------------------------------------


     Reading data from directory:
     /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/SiO2.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   PBE  PBE ( 1  4  3  4 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

     WARNING: atomic wfc #  2 for atom type 1 has zero norm
     WARNING: atomic wfc #  2 for atom type 2 has zero norm
               file O_PBE_USPP.UPF: wavefunction(s)  2S renormalized

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         889     475    151                23595     9203    1559


     the Fermi energy is     6.4758 ev

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

     From SCF save directory:
        ef    [eV]:    6.4758

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

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

     -> ef will be used as energy zero of the spectrum

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         889     475    169                23595     9203    2057



     bravais-lattice index     =            4
     lattice parameter (alat)  =       9.2863  a.u.
     unit-cell volume          =     762.9417 (a.u.)^3
     number of atoms/cell      =            9
     number of atomic types    =            3
     number of electrons       =        48.00
     number of Kohn-Sham states=           30
     kinetic-energy cutoff     =      20.0000  Ry
     charge density cutoff     =     150.0000  Ry
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)

     celldm(1)=   9.286303  celldm(2)=   0.000000  celldm(3)=   1.100100
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   1.100100 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.577350 -0.000000 )  
               b(2) = (  0.000000  1.154701  0.000000 )  
               b(3) = (  0.000000 -0.000000  0.909008 )  


     PseudoPot. # 1 for Si read from file:
     /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Si_PBE_USPP.UPF
     MD5 check sum: 2fb286e7979bc4fe35b54746d77eb429
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1141 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for Si read from file:
     /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Si_PBE_USPP.UPF
     MD5 check sum: 2fb286e7979bc4fe35b54746d77eb429
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1141 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 3 for O  read from file:
     /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/O_PBE_USPP.UPF
     MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1269 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Sih            4.00    28.08600     Si( 1.00)
        Si             4.00    28.08600     Si( 1.00)
        O              6.00    15.99940     O ( 1.00)

      2 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Sih tau(   1) = (   0.4700000   0.0000000   0.0000000  )
         2           Si  tau(   2) = (  -0.2350000   0.4070319   0.7334000  )
         3           Si  tau(   3) = (  -0.2350000  -0.4070319   0.3667000  )
         4           O   tau(   4) = (   0.2792500   0.2318350   0.1308019  )
         5           O   tau(   5) = (   0.0611500   0.3577551   0.6025981  )
         6           O   tau(   6) = (  -0.3404000   0.1259201   0.8642019  )
         7           O   tau(   7) = (  -0.3404000  -0.1259201   0.2358981  )
         8           O   tau(   8) = (   0.0611500  -0.3577551   0.4975019  )
         9           O   tau(   9) = (   0.2792500  -0.2318350  -0.1308019  )

     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) = (   0.0000000   0.0000000   0.3030028), wk =   0.0740741
        k(    3) = (   0.0000000   0.0000000   0.6060055), wk =   0.0740741
        k(    4) = (   0.0000000   0.3849002   0.0000000), wk =   0.0740741
        k(    5) = (   0.0000000   0.3849002   0.3030028), wk =   0.0740741
        k(    6) = (   0.0000000   0.3849002   0.6060055), wk =   0.0740741
        k(    7) = (   0.0000000   0.7698004   0.0000000), wk =   0.0740741
        k(    8) = (   0.0000000   0.7698004   0.3030028), wk =   0.0740741
        k(    9) = (   0.0000000   0.7698004   0.6060055), wk =   0.0740741
        k(   10) = (   0.3333333   0.1924501   0.0000000), wk =   0.0740741
        k(   11) = (   0.3333333   0.1924501   0.3030028), wk =   0.0740741
        k(   12) = (   0.3333333   0.1924501   0.6060055), wk =   0.0740741
        k(   13) = (   0.3333333   0.5773503   0.0000000), wk =   0.0740741
        k(   14) = (   0.3333333   0.5773503   0.3030028), wk =   0.0740741
        k(   15) = (   0.3333333   0.5773503   0.6060055), wk =   0.0740741
        k(   16) = (   0.3333333   0.9622504   0.0000000), wk =   0.0740741
        k(   17) = (   0.3333333   0.9622504   0.3030028), wk =   0.0740741
        k(   18) = (   0.3333333   0.9622504   0.6060055), wk =   0.0740741
        k(   19) = (   0.6666667   0.3849002   0.0000000), wk =   0.0740741
        k(   20) = (   0.6666667   0.3849002   0.3030028), wk =   0.0740741
        k(   21) = (   0.6666667   0.3849002   0.6060055), wk =   0.0740741
        k(   22) = (   0.6666667   0.7698004   0.0000000), wk =   0.0740741
        k(   23) = (   0.6666667   0.7698004   0.3030028), wk =   0.0740741
        k(   24) = (   0.6666667   0.7698004   0.6060055), wk =   0.0740741
        k(   25) = (   0.6666667   1.1547005   0.0000000), wk =   0.0740741
        k(   26) = (   0.6666667   1.1547005   0.3030028), wk =   0.0740741
        k(   27) = (   0.6666667   1.1547005   0.6060055), wk =   0.0740741

     Dense  grid:    23595 G-vectors     FFT dimensions: (  40,  40,  40)

     Smooth grid:     9203 G-vectors     FFT dimensions: (  27,  27,  30)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.54 Mb     (    1184,   30)
        NL pseudopotentials             1.30 Mb     (    1184,   72)
        Each V/rho on FFT grid          0.98 Mb     (   64000)
        Each G-vector array             0.18 Mb     (   23595)
        G-vector shells                 0.01 Mb     (    1138)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.54 Mb     (    1184,   30)
        Each subspace H/S matrix        0.01 Mb     (      30,   30)
        Each <psi_i|beta_j> matrix      0.03 Mb     (      72,   30)

     The potential is recalculated from file :
     /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/SiO2.save/charge-density.dat

     Starting wfc are   60 atomic wfcs

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

     Si.wfc successfully read

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

        PAW proj 1: r_paw(l= 0)= 3.60  (1.5*r_cut)
        PAW proj 2: r_paw(l= 0)= 3.60  (1.5*r_cut)
        PAW proj 3: r_paw(l= 1)= 2.40  (from input file))
        PAW proj 4: r_paw(l= 1)= 2.40  (from input file))
        PAW proj 5: r_paw(l= 2)= 3.00  (1.5*r_cut)

        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 =  1 2 1  0.99554741


     -------------------------------------------------------------------------
                          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 ...

        Radial transition matrix element(s) used in the calculation of the
        initial vector of the Lanczos basis (|tilde{phi}_abs> normalized)
        | For PAW proj. (l=1) #1: radial matrix element =   0.026695735
        | For PAW proj. (l=1) #2: radial matrix element =   0.024893931

        |-------------------------------------------------------------
        ! k-point #     1:  ( 0.0000,  0.0000,  0.0000),  0.0741,   1
        |-------------------------------------------------------------
        |   Hilbert space is saturated
        |   xniter is set equal to       1155
        |   Increase kinetic-energy cutoff in your SCF calculation!
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14417308E-01
        |   Estimated error at iter     50:   1.00277730
        |   Estimated error at iter    100:   0.07651864
        |   Estimated error at iter    150:   0.01420994
        |   Estimated error at iter    200:   0.00556253
        |   Estimated error at iter    250:   0.00125413
        !   => CONVERGED at iter    300 with error=  0.00057385
        |-------------------------------------------------------------
        ! k-point #     2:  ( 0.0000,  0.0000,  0.3030),  0.0741,   1
        |-------------------------------------------------------------
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14419098E-01
        |   Estimated error at iter     50:   1.00283537
        |   Estimated error at iter    100:   0.09044884
        |   Estimated error at iter    150:   0.02420809
        |   Estimated error at iter    200:   0.01220361
        |   Estimated error at iter    250:   0.00312395
        |   Estimated error at iter    300:   0.00112913
        !   => CONVERGED at iter    350 with error=  0.00023178
        |-------------------------------------------------------------
        ! k-point #     3:  ( 0.0000,  0.0000,  0.6060),  0.0741,   1
        |-------------------------------------------------------------
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14419098E-01
        |   Estimated error at iter     50:   1.00283537
        |   Estimated error at iter    100:   0.09044884
        |   Estimated error at iter    150:   0.02421656
        |   Estimated error at iter    200:   0.01237198
        |   Estimated error at iter    250:   0.00357142
        |   Estimated error at iter    300:   0.00113671
        !   => CONVERGED at iter    350 with error=  0.00024485
        |-------------------------------------------------------------
        ! k-point #     4:  ( 0.0000,  0.3849,  0.0000),  0.0741,   1
        |-------------------------------------------------------------
        |   Hilbert space is saturated
        |   xniter is set equal to       1150
        |   Increase kinetic-energy cutoff in your SCF calculation!
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14419678E-01
        |   Estimated error at iter     50:   1.00287354
        |   Estimated error at iter    100:   0.10922284
        |   Estimated error at iter    150:   0.02155831
        |   Estimated error at iter    200:   0.00899210
        |   Estimated error at iter    250:   0.00314158
        |   Estimated error at iter    300:   0.00122132
        !   => CONVERGED at iter    350 with error=  0.00056770
        |-------------------------------------------------------------
        ! k-point #     5:  ( 0.0000,  0.3849,  0.3030),  0.0741,   1
        |-------------------------------------------------------------
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14417436E-01
        |   Estimated error at iter     50:   1.00285922
        |   Estimated error at iter    100:   0.10769202
        |   Estimated error at iter    150:   0.02801034
        |   Estimated error at iter    200:   0.00771331
        |   Estimated error at iter    250:   0.00300996
        |   Estimated error at iter    300:   0.00126374
        !   => CONVERGED at iter    350 with error=  0.00047347
        |-------------------------------------------------------------
        ! k-point #     6:  ( 0.0000,  0.3849,  0.6060),  0.0741,   1
        |-------------------------------------------------------------
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14417348E-01
        |   Estimated error at iter     50:   1.00288690
        |   Estimated error at iter    100:   0.12309929
        |   Estimated error at iter    150:   0.02677024
        |   Estimated error at iter    200:   0.01060518
        |   Estimated error at iter    250:   0.00350476
        !   => CONVERGED at iter    300 with error=  0.00095008
        |-------------------------------------------------------------
        ! k-point #     7:  ( 0.0000,  0.7698,  0.0000),  0.0741,   1
        |-------------------------------------------------------------
        |   Hilbert space is saturated
        |   xniter is set equal to       1150
        |   Increase kinetic-energy cutoff in your SCF calculation!
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14419678E-01
        |   Estimated error at iter     50:   1.00287354
        |   Estimated error at iter    100:   0.10922284
        |   Estimated error at iter    150:   0.02156013
        |   Estimated error at iter    200:   0.00872405
        |   Estimated error at iter    250:   0.00363369
        |   Estimated error at iter    300:   0.00116392
        !   => CONVERGED at iter    350 with error=  0.00044240
        |-------------------------------------------------------------
        ! k-point #     8:  ( 0.0000,  0.7698,  0.3030),  0.0741,   1
        |-------------------------------------------------------------
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14417348E-01
        |   Estimated error at iter     50:   1.00288690
        |   Estimated error at iter    100:   0.12309929
        |   Estimated error at iter    150:   0.02659503
        |   Estimated error at iter    200:   0.00986091
        |   Estimated error at iter    250:   0.00345126
        !   => CONVERGED at iter    300 with error=  0.00087137
        |-------------------------------------------------------------
        ! k-point #     9:  ( 0.0000,  0.7698,  0.6060),  0.0741,   1
        |-------------------------------------------------------------
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14417436E-01
        |   Estimated error at iter     50:   1.00285922
        |   Estimated error at iter    100:   0.10769202
        |   Estimated error at iter    150:   0.02799464
        |   Estimated error at iter    200:   0.00782435
        |   Estimated error at iter    250:   0.00291619
        |   Estimated error at iter    300:   0.00133196
        !   => CONVERGED at iter    350 with error=  0.00056027
        |-------------------------------------------------------------
        ! k-point #    10:  ( 0.3333,  0.1925,  0.0000),  0.0741,   1
        |-------------------------------------------------------------
        |   Hilbert space is saturated
        |   xniter is set equal to       1150
        |   Increase kinetic-energy cutoff in your SCF calculation!
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14419907E-01
        |   Estimated error at iter     50:   1.00282646
        |   Estimated error at iter    100:   0.07749673
        |   Estimated error at iter    150:   0.02524323
        |   Estimated error at iter    200:   0.01215333
        |   Estimated error at iter    250:   0.00355567
        |   Estimated error at iter    300:   0.00130152
        !   => CONVERGED at iter    350 with error=  0.00035648
        |-------------------------------------------------------------
        ! k-point #    11:  ( 0.3333,  0.1925,  0.3030),  0.0741,   1
        |-------------------------------------------------------------
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14417335E-01
        |   Estimated error at iter     50:   1.00283190
        |   Estimated error at iter    100:   0.10635822
        |   Estimated error at iter    150:   0.02091974
        |   Estimated error at iter    200:   0.00921490
        |   Estimated error at iter    250:   0.00325435
        |   Estimated error at iter    300:   0.00130754
        !   => CONVERGED at iter    350 with error=  0.00043617
        |-------------------------------------------------------------
        ! k-point #    12:  ( 0.3333,  0.1925,  0.6060),  0.0741,   1
        |-------------------------------------------------------------
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14417428E-01
        |   Estimated error at iter     50:   1.00285415
        |   Estimated error at iter    100:   0.10430261
        |   Estimated error at iter    150:   0.02684842
        |   Estimated error at iter    200:   0.01211073
        |   Estimated error at iter    250:   0.00406251
        |   Estimated error at iter    300:   0.00109834
        !   => CONVERGED at iter    350 with error=  0.00049478
        |-------------------------------------------------------------
        ! k-point #    13:  ( 0.3333,  0.5774,  0.0000),  0.0741,   1
        |-------------------------------------------------------------
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14423824E-01
        |   Estimated error at iter     50:   1.00287041
        |   Estimated error at iter    100:   0.09569165
        |   Estimated error at iter    150:   0.03603029
        |   Estimated error at iter    200:   0.00701266
        |   Estimated error at iter    250:   0.00157020
        !   => CONVERGED at iter    300 with error=  0.00071183
        |-------------------------------------------------------------
        ! k-point #    14:  ( 0.3333,  0.5774,  0.3030),  0.0741,   1
        |-------------------------------------------------------------
        |   Hilbert space is saturated
        |   xniter is set equal to       1149
        |   Increase kinetic-energy cutoff in your SCF calculation!
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14416648E-01
        |   Estimated error at iter     50:   1.00286783
        |   Estimated error at iter    100:   0.10247801
        |   Estimated error at iter    150:   0.02189022
        |   Estimated error at iter    200:   0.01046817
        |   Estimated error at iter    250:   0.00307962
        |   Estimated error at iter    300:   0.00123169
        !   => CONVERGED at iter    350 with error=  0.00055575
        |-------------------------------------------------------------
        ! k-point #    15:  ( 0.3333,  0.5774,  0.6060),  0.0741,   1
        |-------------------------------------------------------------
        |   Hilbert space is saturated
        |   xniter is set equal to       1149
        |   Increase kinetic-energy cutoff in your SCF calculation!
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14416648E-01
        |   Estimated error at iter     50:   1.00286783
        |   Estimated error at iter    100:   0.10247801
        |   Estimated error at iter    150:   0.02190819
        |   Estimated error at iter    200:   0.01031259
        |   Estimated error at iter    250:   0.00292295
        |   Estimated error at iter    300:   0.00111243
        !   => CONVERGED at iter    350 with error=  0.00054450
        |-------------------------------------------------------------
        ! k-point #    16:  ( 0.3333,  0.9623,  0.0000),  0.0741,   1
        |-------------------------------------------------------------
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14419907E-01
        |   Estimated error at iter     50:   1.00282646
        |   Estimated error at iter    100:   0.07749673
        |   Estimated error at iter    150:   0.02520130
        |   Estimated error at iter    200:   0.01207465
        |   Estimated error at iter    250:   0.00359796
        |   Estimated error at iter    300:   0.00134542
        !   => CONVERGED at iter    350 with error=  0.00066586
        |-------------------------------------------------------------
        ! k-point #    17:  ( 0.3333,  0.9623,  0.3030),  0.0741,   1
        |-------------------------------------------------------------
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14417428E-01
        |   Estimated error at iter     50:   1.00285415
        |   Estimated error at iter    100:   0.10430261
        |   Estimated error at iter    150:   0.02686750
        |   Estimated error at iter    200:   0.01202935
        |   Estimated error at iter    250:   0.00450774
        !   => CONVERGED at iter    300 with error=  0.00098352
        |-------------------------------------------------------------
        ! k-point #    18:  ( 0.3333,  0.9623,  0.6060),  0.0741,   1
        |-------------------------------------------------------------
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14417335E-01
        |   Estimated error at iter     50:   1.00283190
        |   Estimated error at iter    100:   0.10635822
        |   Estimated error at iter    150:   0.02116670
        |   Estimated error at iter    200:   0.00945711
        |   Estimated error at iter    250:   0.00335217
        |   Estimated error at iter    300:   0.00124925
        !   => CONVERGED at iter    350 with error=  0.00042985
        |-------------------------------------------------------------
        ! k-point #    19:  ( 0.6667,  0.3849,  0.0000),  0.0741,   1
        |-------------------------------------------------------------
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14419907E-01
        |   Estimated error at iter     50:   1.00282646
        |   Estimated error at iter    100:   0.07749673
        |   Estimated error at iter    150:   0.02522260
        |   Estimated error at iter    200:   0.01214625
        |   Estimated error at iter    250:   0.00369838
        |   Estimated error at iter    300:   0.00127517
        !   => CONVERGED at iter    350 with error=  0.00034827
        |-------------------------------------------------------------
        ! k-point #    20:  ( 0.6667,  0.3849,  0.3030),  0.0741,   1
        |-------------------------------------------------------------
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14417428E-01
        |   Estimated error at iter     50:   1.00285415
        |   Estimated error at iter    100:   0.10430261
        |   Estimated error at iter    150:   0.02685610
        |   Estimated error at iter    200:   0.01217102
        |   Estimated error at iter    250:   0.00413507
        |   Estimated error at iter    300:   0.00127816
        !   => CONVERGED at iter    350 with error=  0.00049156
        |-------------------------------------------------------------
        ! k-point #    21:  ( 0.6667,  0.3849,  0.6060),  0.0741,   1
        |-------------------------------------------------------------
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14417335E-01
        |   Estimated error at iter     50:   1.00283190
        |   Estimated error at iter    100:   0.10635822
        |   Estimated error at iter    150:   0.02116939
        |   Estimated error at iter    200:   0.00941069
        |   Estimated error at iter    250:   0.00348398
        |   Estimated error at iter    300:   0.00146298
        !   => CONVERGED at iter    350 with error=  0.00042525
        |-------------------------------------------------------------
        ! k-point #    22:  ( 0.6667,  0.7698,  0.0000),  0.0741,   1
        |-------------------------------------------------------------
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14419907E-01
        |   Estimated error at iter     50:   1.00282646
        |   Estimated error at iter    100:   0.07749673
        |   Estimated error at iter    150:   0.02517818
        |   Estimated error at iter    200:   0.01202410
        |   Estimated error at iter    250:   0.00356050
        |   Estimated error at iter    300:   0.00131787
        !   => CONVERGED at iter    350 with error=  0.00034087
        |-------------------------------------------------------------
        ! k-point #    23:  ( 0.6667,  0.7698,  0.3030),  0.0741,   1
        |-------------------------------------------------------------
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14417335E-01
        |   Estimated error at iter     50:   1.00283190
        |   Estimated error at iter    100:   0.10635822
        |   Estimated error at iter    150:   0.02054182
        |   Estimated error at iter    200:   0.00893991
        |   Estimated error at iter    250:   0.00317095
        |   Estimated error at iter    300:   0.00123731
        !   => CONVERGED at iter    350 with error=  0.00047500
        |-------------------------------------------------------------
        ! k-point #    24:  ( 0.6667,  0.7698,  0.6060),  0.0741,   1
        |-------------------------------------------------------------
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14417428E-01
        |   Estimated error at iter     50:   1.00285415
        |   Estimated error at iter    100:   0.10430261
        |   Estimated error at iter    150:   0.02686924
        |   Estimated error at iter    200:   0.01216574
        |   Estimated error at iter    250:   0.00410010
        |   Estimated error at iter    300:   0.00113321
        !   => CONVERGED at iter    350 with error=  0.00053165
        |-------------------------------------------------------------
        ! k-point #    25:  ( 0.6667,  1.1547,  0.0000),  0.0741,   1
        |-------------------------------------------------------------
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14423824E-01
        |   Estimated error at iter     50:   1.00287041
        |   Estimated error at iter    100:   0.09569430
        |   Estimated error at iter    150:   0.03604781
        |   Estimated error at iter    200:   0.00708039
        |   Estimated error at iter    250:   0.00157457
        !   => CONVERGED at iter    300 with error=  0.00068343
        |-------------------------------------------------------------
        ! k-point #    26:  ( 0.6667,  1.1547,  0.3030),  0.0741,   1
        |-------------------------------------------------------------
        |   Hilbert space is saturated
        |   xniter is set equal to       1149
        |   Increase kinetic-energy cutoff in your SCF calculation!
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14416648E-01
        |   Estimated error at iter     50:   1.00286783
        |   Estimated error at iter    100:   0.10247801
        |   Estimated error at iter    150:   0.02189018
        |   Estimated error at iter    200:   0.01047071
        |   Estimated error at iter    250:   0.00292569
        |   Estimated error at iter    300:   0.00109949
        !   => CONVERGED at iter    350 with error=  0.00055052
        |-------------------------------------------------------------
        ! k-point #    27:  ( 0.6667,  1.1547,  0.6060),  0.0741,   1
        |-------------------------------------------------------------
        |   Hilbert space is saturated
        |   xniter is set equal to       1149
        |   Increase kinetic-energy cutoff in your SCF calculation!
 okvan= T
        |   Norm of the initial Lanczos vector: 0.14416648E-01
        |   Estimated error at iter     50:   1.00286783
        |   Estimated error at iter    100:   0.10247801
        |   Estimated error at iter    150:   0.02201015
        |   Estimated error at iter    200:   0.01014338
        |   Estimated error at iter    250:   0.00302164
        |   Estimated error at iter    300:   0.00120215
        !   => CONVERGED at iter    350 with error=  0.00055068

     Results of STEP 1 successfully written in x_save_file
     x_save_file name: 
     ->  SiO2.xspectra_dip_c.sav                                          
     x_save_file version:  2

     ... End STEP 1 ...

     ... Begin STEP 2 ...

     The spectrum is calculated using the following parameters:
        energy-zero of the spectrum [eV]:    6.4758
        the occupied states are cut
        xemin [eV]: -10.00
        xemax [eV]: 100.00
        xnepoint: 1000
        constant broadening parameter [eV]:    0.800
        Core level energy [eV]:  -1839.    
         (from electron binding energy of neutral atoms in X-ray data booklet)

     Cross-section successfully written in xanes.dat

     ... End STEP 2 ...

     xanes        :     65.92s CPU     66.18s WALL (       1 calls)

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