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-10.00 xemax [eV]: 80.00 xnepoint: 1000 xe0 [eV]: 11.533500 (energy zero read in input file) WARNING: variable ef_r is obsolete ------------------------------------------------------------------------- Reading SCF save directory: Cu.save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 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} ? = 0.99989593 = 0.00010369 = -0.00008699 = 1.00008669 = 0.99998812 = 0.00001179 = -0.00000091 = 1.00000100 = 0.99459426 = 0.00832889 = -0.00304440 = -0.00251268 = 1.00387220 = -0.00141582 = 0.00250213 = -0.00385313 = 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 -------------------------------------------------------------------------