Program XSpectra v.5.2.0 (svn rev. 11610M) starts on 23Jul2015 at 19: 8: 1 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-10.00 xemax [eV]: 80.00 xnepoint: 1000 xe0 [eV]: 11.533500 (energy zero read in input file) WARNING: variable ef_r is obsolete ------------------------------------------------------------------------- Reading SCF save directory: Cu.save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 ... 5 There are 3 projectors/channels for angular moment 2 and atom type 1 There are 2 projectors/channels for angular moment 0 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 l = 0 Radial matrix element proj. ( 1)= 0.01862892 l = 0 Radial matrix element proj. ( 2)= 0.01834054 ---------------------------------------------------------------- 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 1.65 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 1.65 secs total cpu time spent 3 is 1.65 secs norm initial vector= 0.045706118627458756 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 = 0.045706119 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 1.67 secs Starting k-point : 2 total cpu time spent up to now is 1.67 secs total cpu time spent 1 is 1.67 secs total cpu time spent 3 is 1.67 secs norm initial vector= 0.046751910311038605 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 = 0.046751910 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 1.69 secs Starting k-point : 3 total cpu time spent up to now is 1.69 secs total cpu time spent 1 is 1.69 secs total cpu time spent 3 is 1.69 secs norm initial vector= 0.04675191031103927 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 = 0.046751910 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 1.71 secs Starting k-point : 4 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= 0.047863833601025876 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 = 0.047863834 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 1.72 secs Starting k-point : 5 total cpu time spent up to now is 1.72 secs total cpu time spent 1 is 1.72 secs total cpu time spent 3 is 1.72 secs norm initial vector= 0.05171473584727278 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 = 0.051714736 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 1.74 secs Starting k-point : 6 total cpu time spent up to now is 1.74 secs total cpu time spent 1 is 1.74 secs total cpu time spent 3 is 1.74 secs norm initial vector= 0.046634252550350974 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 = 0.046634253 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 1.76 secs Starting k-point : 7 total cpu time spent up to now is 1.76 secs total cpu time spent 1 is 1.76 secs total cpu time spent 3 is 1.76 secs norm initial vector= 0.04786383360102623 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 = 0.047863834 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 1.78 secs Starting k-point : 8 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= 0.04663425255035025 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 = 0.046634253 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 1.79 secs Starting k-point : 9 total cpu time spent up to now is 1.79 secs total cpu time spent 1 is 1.79 secs total cpu time spent 3 is 1.79 secs norm initial vector= 0.05171473584727186 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 = 0.051714736 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 1.81 secs Starting k-point : 10 total cpu time spent up to now is 1.81 secs total cpu time spent 1 is 1.81 secs total cpu time spent 3 is 1.81 secs norm initial vector= 0.04786383360102497 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 = 0.047863834 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 1.83 secs Starting k-point : 11 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= 0.05171473584727382 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 = 0.051714736 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 1.84 secs Starting k-point : 12 total cpu time spent up to now is 1.84 secs total cpu time spent 1 is 1.84 secs total cpu time spent 3 is 1.84 secs norm initial vector= 0.04663425255035098 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 = 0.046634253 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 1.86 secs Starting k-point : 13 total cpu time spent up to now is 1.86 secs total cpu time spent 1 is 1.86 secs total cpu time spent 3 is 1.86 secs norm initial vector= 0.05166902257468691 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 = 0.051669023 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 1.88 secs Starting k-point : 14 total cpu time spent up to now is 1.88 secs total cpu time spent 1 is 1.88 secs total cpu time spent 3 is 1.88 secs norm initial vector= 0.04744424162039107 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 = 0.047444242 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 1.90 secs Starting k-point : 15 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= 0.04469675967059132 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 = 0.044696760 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 1.91 secs Starting k-point : 16 total cpu time spent up to now is 1.91 secs total cpu time spent 1 is 1.91 secs total cpu time spent 3 is 1.91 secs norm initial vector= 0.04636783009887731 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 = 0.046367830 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 1.93 secs Starting k-point : 17 total cpu time spent up to now is 1.93 secs total cpu time spent 1 is 1.93 secs total cpu time spent 3 is 1.93 secs norm initial vector= 0.048281772514454195 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 = 0.048281773 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 1.95 secs Starting k-point : 18 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= 0.04828177251445309 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 = 0.048281773 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 1.96 secs Starting k-point : 19 total cpu time spent up to now is 1.96 secs total cpu time spent 1 is 1.96 secs total cpu time spent 3 is 1.96 secs norm initial vector= 0.04786383360102639 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 = 0.047863834 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 1.98 secs Starting k-point : 20 total cpu time spent up to now is 1.98 secs total cpu time spent 1 is 1.98 secs total cpu time spent 3 is 1.98 secs norm initial vector= 0.046634252550350565 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 = 0.046634253 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 2.00 secs Starting k-point : 21 total cpu time spent up to now is 2.00 secs total cpu time spent 1 is 2.00 secs total cpu time spent 3 is 2.00 secs norm initial vector= 0.05171473584727265 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 = 0.051714736 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 2.02 secs Starting k-point : 22 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= 0.04636783009887744 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 = 0.046367830 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 2.03 secs Starting k-point : 23 total cpu time spent up to now is 2.03 secs total cpu time spent 1 is 2.03 secs total cpu time spent 3 is 2.03 secs norm initial vector= 0.048281772514454556 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 = 0.048281773 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 2.05 secs Starting k-point : 24 total cpu time spent up to now is 2.05 secs total cpu time spent 1 is 2.05 secs total cpu time spent 3 is 2.05 secs norm initial vector= 0.048281772514453064 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 = 0.048281773 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 2.07 secs Starting k-point : 25 total cpu time spent up to now is 2.07 secs total cpu time spent 1 is 2.07 secs total cpu time spent 3 is 2.07 secs norm initial vector= 0.051669022574686446 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 = 0.051669023 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 2.09 secs Starting k-point : 26 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= 0.04469675967059063 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 = 0.044696760 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 2.10 secs Starting k-point : 27 total cpu time spent up to now is 2.10 secs total cpu time spent 1 is 2.10 secs total cpu time spent 3 is 2.10 secs norm initial vector= 0.04744424162039206 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 = 0.047444242 for state = 1 Number of iterations = 113 for state = 1 ----------------------------------------- total cpu time spent 4 is 2.12 secs Starting k-point : 1 total cpu time spent up to now is 2.12 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 2.12 secs total cpu time spent 3 is 2.12 secs norm initial vector= 0.06463821317342408 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 = 0.064638213 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.14 secs Starting k-point : 2 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= 0.06611718597258795 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 = 0.066117186 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.15 secs Starting k-point : 3 total cpu time spent up to now is 2.15 secs total cpu time spent 1 is 2.15 secs total cpu time spent 3 is 2.15 secs norm initial vector= 0.06611718597259106 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 = 0.066117186 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.17 secs Starting k-point : 4 total cpu time spent up to now is 2.17 secs total cpu time spent 1 is 2.17 secs total cpu time spent 3 is 2.17 secs norm initial vector= 0.06739363973118717 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 = 0.067393640 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.19 secs Starting k-point : 5 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= 0.07310336413818615 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 = 0.073103364 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.21 secs Starting k-point : 6 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= 0.06459530848010159 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 = 0.064595308 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.22 secs Starting k-point : 7 total cpu time spent up to now is 2.22 secs total cpu time spent 1 is 2.22 secs total cpu time spent 3 is 2.22 secs norm initial vector= 0.06739363973118684 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 = 0.067393640 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.24 secs Starting k-point : 8 total cpu time spent up to now is 2.24 secs total cpu time spent 1 is 2.24 secs total cpu time spent 3 is 2.24 secs norm initial vector= 0.0645953084801016 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 = 0.064595308 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.26 secs Starting k-point : 9 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= 0.0731033641381836 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 = 0.073103364 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.27 secs Starting k-point : 10 total cpu time spent up to now is 2.27 secs total cpu time spent 1 is 2.27 secs total cpu time spent 3 is 2.27 secs norm initial vector= 0.06739363973118664 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 = 0.067393640 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.29 secs Starting k-point : 11 total cpu time spent up to now is 2.29 secs total cpu time spent 1 is 2.29 secs total cpu time spent 3 is 2.29 secs norm initial vector= 0.07310336413818753 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 = 0.073103364 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.31 secs Starting k-point : 12 total cpu time spent up to now is 2.31 secs total cpu time spent 1 is 2.31 secs total cpu time spent 3 is 2.31 secs norm initial vector= 0.06459530848010243 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 = 0.064595308 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.33 secs Starting k-point : 13 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= 0.07313568113820221 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 = 0.073135681 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.34 secs Starting k-point : 14 total cpu time spent up to now is 2.34 secs total cpu time spent 1 is 2.34 secs total cpu time spent 3 is 2.34 secs norm initial vector= 0.06768968297380872 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 = 0.067689683 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.36 secs Starting k-point : 15 total cpu time spent up to now is 2.36 secs total cpu time spent 1 is 2.36 secs total cpu time spent 3 is 2.36 secs norm initial vector= 0.0659507927885411 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 = 0.065950793 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.38 secs Starting k-point : 16 total cpu time spent up to now is 2.38 secs total cpu time spent 1 is 2.38 secs total cpu time spent 3 is 2.38 secs norm initial vector= 0.06828073785374718 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 = 0.068280738 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.39 secs Starting k-point : 17 total cpu time spent up to now is 2.39 secs total cpu time spent 1 is 2.40 secs total cpu time spent 3 is 2.40 secs norm initial vector= 0.0669410581841908 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 = 0.066941058 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.41 secs Starting k-point : 18 total cpu time spent up to now is 2.41 secs total cpu time spent 1 is 2.41 secs total cpu time spent 3 is 2.41 secs norm initial vector= 0.06694105818418945 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 = 0.066941058 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.43 secs Starting k-point : 19 total cpu time spent up to now is 2.43 secs total cpu time spent 1 is 2.43 secs total cpu time spent 3 is 2.43 secs norm initial vector= 0.06739363973118821 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 = 0.067393640 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.45 secs Starting k-point : 20 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= 0.06459530848010227 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 = 0.064595308 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.46 secs Starting k-point : 21 total cpu time spent up to now is 2.46 secs total cpu time spent 1 is 2.46 secs total cpu time spent 3 is 2.46 secs norm initial vector= 0.07310336413818515 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 = 0.073103364 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.48 secs Starting k-point : 22 total cpu time spent up to now is 2.48 secs total cpu time spent 1 is 2.48 secs total cpu time spent 3 is 2.48 secs norm initial vector= 0.06828073785374665 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 = 0.068280738 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.50 secs Starting k-point : 23 total cpu time spent up to now is 2.50 secs total cpu time spent 1 is 2.50 secs total cpu time spent 3 is 2.50 secs norm initial vector= 0.06694105818419144 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 = 0.066941058 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.51 secs Starting k-point : 24 total cpu time spent up to now is 2.51 secs total cpu time spent 1 is 2.52 secs total cpu time spent 3 is 2.52 secs norm initial vector= 0.06694105818418955 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 = 0.066941058 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.53 secs Starting k-point : 25 total cpu time spent up to now is 2.53 secs total cpu time spent 1 is 2.53 secs total cpu time spent 3 is 2.53 secs norm initial vector= 0.07313568113820243 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 = 0.073135681 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.55 secs Starting k-point : 26 total cpu time spent up to now is 2.55 secs total cpu time spent 1 is 2.55 secs total cpu time spent 3 is 2.55 secs norm initial vector= 0.06595079278854127 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 = 0.065950793 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.57 secs Starting k-point : 27 total cpu time spent up to now is 2.57 secs total cpu time spent 1 is 2.57 secs total cpu time spent 3 is 2.57 secs norm initial vector= 0.06768968297381035 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 = 0.067689683 for state = 2 Number of iterations = 113 for state = 2 ----------------------------------------- total cpu time spent 4 is 2.58 secs Starting k-point : 1 total cpu time spent up to now is 2.58 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 2.58 secs total cpu time spent 3 is 2.58 secs norm initial vector= 0.07916532008006778 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 = 0.079165320 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.60 secs Starting k-point : 2 total cpu time spent up to now is 2.60 secs total cpu time spent 1 is 2.60 secs total cpu time spent 3 is 2.60 secs norm initial vector= 0.08097668443077069 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 = 0.080976684 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.62 secs Starting k-point : 3 total cpu time spent up to now is 2.62 secs total cpu time spent 1 is 2.62 secs total cpu time spent 3 is 2.62 secs norm initial vector= 0.08097668443077367 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 = 0.080976684 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.64 secs Starting k-point : 4 total cpu time spent up to now is 2.64 secs total cpu time spent 1 is 2.64 secs total cpu time spent 3 is 2.64 secs norm initial vector= 0.08254001462518348 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 = 0.082540015 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.65 secs Starting k-point : 5 total cpu time spent up to now is 2.65 secs total cpu time spent 1 is 2.65 secs total cpu time spent 3 is 2.65 secs norm initial vector= 0.08953297030971492 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 = 0.089532970 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.67 secs Starting k-point : 6 total cpu time spent up to now is 2.67 secs total cpu time spent 1 is 2.67 secs total cpu time spent 3 is 2.67 secs norm initial vector= 0.07911277277696144 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 = 0.079112773 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.69 secs Starting k-point : 7 total cpu time spent up to now is 2.69 secs total cpu time spent 1 is 2.69 secs total cpu time spent 3 is 2.69 secs norm initial vector= 0.08254001462518354 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 = 0.082540015 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.70 secs Starting k-point : 8 total cpu time spent up to now is 2.70 secs total cpu time spent 1 is 2.70 secs total cpu time spent 3 is 2.70 secs norm initial vector= 0.07911277277696153 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 = 0.079112773 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.72 secs Starting k-point : 9 total cpu time spent up to now is 2.72 secs total cpu time spent 1 is 2.72 secs total cpu time spent 3 is 2.72 secs norm initial vector= 0.08953297030971223 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 = 0.089532970 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.74 secs Starting k-point : 10 total cpu time spent up to now is 2.74 secs total cpu time spent 1 is 2.74 secs total cpu time spent 3 is 2.74 secs norm initial vector= 0.08254001462518236 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 = 0.082540015 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.76 secs Starting k-point : 11 total cpu time spent up to now is 2.76 secs total cpu time spent 1 is 2.76 secs total cpu time spent 3 is 2.76 secs norm initial vector= 0.08953297030971676 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 = 0.089532970 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.77 secs Starting k-point : 12 total cpu time spent up to now is 2.77 secs total cpu time spent 1 is 2.77 secs total cpu time spent 3 is 2.77 secs norm initial vector= 0.0791127727769627 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 = 0.079112773 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.79 secs Starting k-point : 13 total cpu time spent up to now is 2.79 secs total cpu time spent 1 is 2.79 secs total cpu time spent 3 is 2.79 secs norm initial vector= 0.08957255038974321 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 = 0.089572550 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.81 secs Starting k-point : 14 total cpu time spent up to now is 2.81 secs total cpu time spent 1 is 2.81 secs total cpu time spent 3 is 2.81 secs norm initial vector= 0.08290259206829438 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 = 0.082902592 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.83 secs Starting k-point : 15 total cpu time spent up to now is 2.83 secs total cpu time spent 1 is 2.83 secs total cpu time spent 3 is 2.83 secs norm initial vector= 0.08077289523197512 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 = 0.080772895 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.84 secs Starting k-point : 16 total cpu time spent up to now is 2.84 secs total cpu time spent 1 is 2.84 secs total cpu time spent 3 is 2.84 secs norm initial vector= 0.08362648350121042 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 = 0.083626484 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.86 secs Starting k-point : 17 total cpu time spent up to now is 2.86 secs total cpu time spent 1 is 2.86 secs total cpu time spent 3 is 2.86 secs norm initial vector= 0.08198571769661343 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 = 0.081985718 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.88 secs Starting k-point : 18 total cpu time spent up to now is 2.88 secs total cpu time spent 1 is 2.88 secs total cpu time spent 3 is 2.88 secs norm initial vector= 0.08198571769661195 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 = 0.081985718 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.90 secs Starting k-point : 19 total cpu time spent up to now is 2.90 secs total cpu time spent 1 is 2.90 secs total cpu time spent 3 is 2.90 secs norm initial vector= 0.08254001462518468 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 = 0.082540015 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.91 secs Starting k-point : 20 total cpu time spent up to now is 2.91 secs total cpu time spent 1 is 2.91 secs total cpu time spent 3 is 2.91 secs norm initial vector= 0.07911277277696237 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 = 0.079112773 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.93 secs Starting k-point : 21 total cpu time spent up to now is 2.93 secs total cpu time spent 1 is 2.93 secs total cpu time spent 3 is 2.93 secs norm initial vector= 0.08953297030971424 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 = 0.089532970 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.95 secs Starting k-point : 22 total cpu time spent up to now is 2.95 secs total cpu time spent 1 is 2.95 secs total cpu time spent 3 is 2.95 secs norm initial vector= 0.08362648350120981 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 = 0.083626484 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.97 secs Starting k-point : 23 total cpu time spent up to now is 2.97 secs total cpu time spent 1 is 2.97 secs total cpu time spent 3 is 2.97 secs norm initial vector= 0.08198571769661452 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 = 0.081985718 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 2.98 secs Starting k-point : 24 total cpu time spent up to now is 2.98 secs total cpu time spent 1 is 2.98 secs total cpu time spent 3 is 2.98 secs norm initial vector= 0.08198571769661205 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 = 0.081985718 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 3.00 secs Starting k-point : 25 total cpu time spent up to now is 3.00 secs total cpu time spent 1 is 3.00 secs total cpu time spent 3 is 3.00 secs norm initial vector= 0.08957255038974395 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 = 0.089572550 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 3.02 secs Starting k-point : 26 total cpu time spent up to now is 3.02 secs total cpu time spent 1 is 3.02 secs total cpu time spent 3 is 3.02 secs norm initial vector= 0.08077289523197548 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 = 0.080772895 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 3.03 secs Starting k-point : 27 total cpu time spent up to now is 3.03 secs total cpu time spent 1 is 3.03 secs total cpu time spent 3 is 3.03 secs norm initial vector= 0.08290259206829606 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 = 0.082902592 for state = 3 Number of iterations = 113 for state = 3 ----------------------------------------- total cpu time spent 4 is 3.05 secs Starting k-point : 1 total cpu time spent up to now is 3.05 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 3.05 secs total cpu time spent 3 is 3.05 secs norm initial vector= 0.06463821284638628 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 = 0.064638213 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.07 secs Starting k-point : 2 total cpu time spent up to now is 3.07 secs total cpu time spent 1 is 3.07 secs total cpu time spent 3 is 3.07 secs norm initial vector= 0.06611718562872128 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 = 0.066117186 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.09 secs Starting k-point : 3 total cpu time spent up to now is 3.09 secs total cpu time spent 1 is 3.09 secs total cpu time spent 3 is 3.09 secs norm initial vector= 0.06611718562872247 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 = 0.066117186 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.10 secs Starting k-point : 4 total cpu time spent up to now is 3.10 secs total cpu time spent 1 is 3.10 secs total cpu time spent 3 is 3.10 secs norm initial vector= 0.06768968262574016 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 = 0.067689683 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.12 secs Starting k-point : 5 total cpu time spent up to now is 3.12 secs total cpu time spent 1 is 3.12 secs total cpu time spent 3 is 3.12 secs norm initial vector= 0.07313568080975547 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 = 0.073135681 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.14 secs Starting k-point : 6 total cpu time spent up to now is 3.14 secs total cpu time spent 1 is 3.14 secs total cpu time spent 3 is 3.14 secs norm initial vector= 0.06595079242783887 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 = 0.065950792 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.15 secs Starting k-point : 7 total cpu time spent up to now is 3.15 secs total cpu time spent 1 is 3.15 secs total cpu time spent 3 is 3.15 secs norm initial vector= 0.06768968262574038 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 = 0.067689683 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.17 secs Starting k-point : 8 total cpu time spent up to now is 3.17 secs total cpu time spent 1 is 3.17 secs total cpu time spent 3 is 3.17 secs norm initial vector= 0.06595079242783765 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 = 0.065950792 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.19 secs Starting k-point : 9 total cpu time spent up to now is 3.19 secs total cpu time spent 1 is 3.19 secs total cpu time spent 3 is 3.19 secs norm initial vector= 0.07313568080975383 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 = 0.073135681 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.20 secs Starting k-point : 10 total cpu time spent up to now is 3.20 secs total cpu time spent 1 is 3.20 secs total cpu time spent 3 is 3.20 secs norm initial vector= 0.06768968262573846 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 = 0.067689683 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.22 secs Starting k-point : 11 total cpu time spent up to now is 3.22 secs total cpu time spent 1 is 3.22 secs total cpu time spent 3 is 3.22 secs norm initial vector= 0.07313568080975603 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 = 0.073135681 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.24 secs Starting k-point : 12 total cpu time spent up to now is 3.24 secs total cpu time spent 1 is 3.24 secs total cpu time spent 3 is 3.24 secs norm initial vector= 0.06595079242783883 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 = 0.065950792 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.26 secs Starting k-point : 13 total cpu time spent up to now is 3.26 secs total cpu time spent 1 is 3.26 secs total cpu time spent 3 is 3.26 secs norm initial vector= 0.07307103247968486 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 = 0.073071032 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.27 secs Starting k-point : 14 total cpu time spent up to now is 3.27 secs total cpu time spent 1 is 3.27 secs total cpu time spent 3 is 3.27 secs norm initial vector= 0.0670962899560631 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 = 0.067096290 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.29 secs Starting k-point : 15 total cpu time spent up to now is 3.29 secs total cpu time spent 1 is 3.29 secs total cpu time spent 3 is 3.29 secs norm initial vector= 0.0632107637202812 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 = 0.063210764 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.31 secs Starting k-point : 16 total cpu time spent up to now is 3.31 secs total cpu time spent 1 is 3.31 secs total cpu time spent 3 is 3.31 secs norm initial vector= 0.06557401418364417 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 = 0.065574014 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.32 secs Starting k-point : 17 total cpu time spent up to now is 3.32 secs total cpu time spent 1 is 3.32 secs total cpu time spent 3 is 3.32 secs norm initial vector= 0.06828073750535359 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 = 0.068280738 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.34 secs Starting k-point : 18 total cpu time spent up to now is 3.34 secs total cpu time spent 1 is 3.34 secs total cpu time spent 3 is 3.34 secs norm initial vector= 0.06828073750535295 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 = 0.068280738 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.36 secs Starting k-point : 19 total cpu time spent up to now is 3.36 secs total cpu time spent 1 is 3.36 secs total cpu time spent 3 is 3.36 secs norm initial vector= 0.06768968262574065 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 = 0.067689683 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.38 secs Starting k-point : 20 total cpu time spent up to now is 3.38 secs total cpu time spent 1 is 3.38 secs total cpu time spent 3 is 3.38 secs norm initial vector= 0.06595079242783815 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 = 0.065950792 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.39 secs Starting k-point : 21 total cpu time spent up to now is 3.39 secs total cpu time spent 1 is 3.39 secs total cpu time spent 3 is 3.39 secs norm initial vector= 0.07313568080975484 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 = 0.073135681 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.41 secs Starting k-point : 22 total cpu time spent up to now is 3.41 secs total cpu time spent 1 is 3.41 secs total cpu time spent 3 is 3.41 secs norm initial vector= 0.06557401418364452 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 = 0.065574014 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.43 secs Starting k-point : 23 total cpu time spent up to now is 3.43 secs total cpu time spent 1 is 3.43 secs total cpu time spent 3 is 3.43 secs norm initial vector= 0.06828073750535435 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 = 0.068280738 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.45 secs Starting k-point : 24 total cpu time spent up to now is 3.45 secs total cpu time spent 1 is 3.45 secs total cpu time spent 3 is 3.45 secs norm initial vector= 0.06828073750535253 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 = 0.068280738 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.46 secs Starting k-point : 25 total cpu time spent up to now is 3.46 secs total cpu time spent 1 is 3.46 secs total cpu time spent 3 is 3.46 secs norm initial vector= 0.07307103247968386 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 = 0.073071032 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.48 secs Starting k-point : 26 total cpu time spent up to now is 3.48 secs total cpu time spent 1 is 3.48 secs total cpu time spent 3 is 3.48 secs norm initial vector= 0.0632107637202804 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 = 0.063210764 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.50 secs Starting k-point : 27 total cpu time spent up to now is 3.50 secs total cpu time spent 1 is 3.50 secs total cpu time spent 3 is 3.50 secs norm initial vector= 0.06709628995606468 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 = 0.067096290 for state = 4 Number of iterations = 113 for state = 4 ----------------------------------------- total cpu time spent 4 is 3.51 secs Starting k-point : 1 total cpu time spent up to now is 3.52 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 3.52 secs total cpu time spent 3 is 3.52 secs norm initial vector= 0.04570611885870955 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 = 0.045706119 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.53 secs Starting k-point : 2 total cpu time spent up to now is 3.53 secs total cpu time spent 1 is 3.53 secs total cpu time spent 3 is 3.53 secs norm initial vector= 0.04675191055418911 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 = 0.046751911 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.55 secs Starting k-point : 3 total cpu time spent up to now is 3.55 secs total cpu time spent 1 is 3.55 secs total cpu time spent 3 is 3.55 secs norm initial vector= 0.046751910554190604 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 = 0.046751911 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.57 secs Starting k-point : 4 total cpu time spent up to now is 3.57 secs total cpu time spent 1 is 3.57 secs total cpu time spent 3 is 3.57 secs norm initial vector= 0.04765449966276567 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 = 0.047654500 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.58 secs Starting k-point : 5 total cpu time spent up to now is 3.58 secs total cpu time spent 1 is 3.58 secs total cpu time spent 3 is 3.58 secs norm initial vector= 0.051691884509661175 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 = 0.051691885 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.60 secs Starting k-point : 6 total cpu time spent up to now is 3.60 secs total cpu time spent 1 is 3.60 secs total cpu time spent 3 is 3.60 secs norm initial vector= 0.045675780659116316 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 = 0.045675781 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.62 secs Starting k-point : 7 total cpu time spent up to now is 3.62 secs total cpu time spent 1 is 3.62 secs total cpu time spent 3 is 3.62 secs norm initial vector= 0.04765449966276567 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 = 0.047654500 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.64 secs Starting k-point : 8 total cpu time spent up to now is 3.64 secs total cpu time spent 1 is 3.64 secs total cpu time spent 3 is 3.64 secs norm initial vector= 0.045675780659116406 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 = 0.045675781 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.65 secs Starting k-point : 9 total cpu time spent up to now is 3.65 secs total cpu time spent 1 is 3.65 secs total cpu time spent 3 is 3.65 secs norm initial vector= 0.05169188450965951 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 = 0.051691885 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.67 secs Starting k-point : 10 total cpu time spent up to now is 3.67 secs total cpu time spent 1 is 3.67 secs total cpu time spent 3 is 3.67 secs norm initial vector= 0.04765449966276539 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 = 0.047654500 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.69 secs Starting k-point : 11 total cpu time spent up to now is 3.69 secs total cpu time spent 1 is 3.69 secs total cpu time spent 3 is 3.69 secs norm initial vector= 0.05169188450966206 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 = 0.051691885 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.71 secs Starting k-point : 12 total cpu time spent up to now is 3.71 secs total cpu time spent 1 is 3.71 secs total cpu time spent 3 is 3.71 secs norm initial vector= 0.04567578065911706 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 = 0.045675781 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.72 secs Starting k-point : 13 total cpu time spent up to now is 3.72 secs total cpu time spent 1 is 3.72 secs total cpu time spent 3 is 3.72 secs norm initial vector= 0.05171473607951966 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 = 0.051714736 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.74 secs Starting k-point : 14 total cpu time spent up to now is 3.74 secs total cpu time spent 1 is 3.74 secs total cpu time spent 3 is 3.74 secs norm initial vector= 0.04786383384714785 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 = 0.047863834 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.76 secs Starting k-point : 15 total cpu time spent up to now is 3.76 secs total cpu time spent 1 is 3.76 secs total cpu time spent 3 is 3.76 secs norm initial vector= 0.04663425280540623 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 = 0.046634253 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.78 secs Starting k-point : 16 total cpu time spent up to now is 3.78 secs total cpu time spent 1 is 3.78 secs total cpu time spent 3 is 3.78 secs norm initial vector= 0.048281772760805634 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 = 0.048281773 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.79 secs Starting k-point : 17 total cpu time spent up to now is 3.79 secs total cpu time spent 1 is 3.79 secs total cpu time spent 3 is 3.79 secs norm initial vector= 0.04733447618184451 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 = 0.047334476 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.81 secs Starting k-point : 18 total cpu time spent up to now is 3.81 secs total cpu time spent 1 is 3.81 secs total cpu time spent 3 is 3.81 secs norm initial vector= 0.04733447618184359 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 = 0.047334476 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.83 secs Starting k-point : 19 total cpu time spent up to now is 3.83 secs total cpu time spent 1 is 3.83 secs total cpu time spent 3 is 3.83 secs norm initial vector= 0.04765449966276625 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 = 0.047654500 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.85 secs Starting k-point : 20 total cpu time spent up to now is 3.85 secs total cpu time spent 1 is 3.85 secs total cpu time spent 3 is 3.85 secs norm initial vector= 0.045675780659116996 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 = 0.045675781 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.86 secs Starting k-point : 21 total cpu time spent up to now is 3.86 secs total cpu time spent 1 is 3.86 secs total cpu time spent 3 is 3.86 secs norm initial vector= 0.05169188450966087 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 = 0.051691885 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.88 secs Starting k-point : 22 total cpu time spent up to now is 3.88 secs total cpu time spent 1 is 3.88 secs total cpu time spent 3 is 3.88 secs norm initial vector= 0.048281772760805 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 = 0.048281773 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.90 secs Starting k-point : 23 total cpu time spent up to now is 3.90 secs total cpu time spent 1 is 3.90 secs total cpu time spent 3 is 3.90 secs norm initial vector= 0.04733447618184476 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 = 0.047334476 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.92 secs Starting k-point : 24 total cpu time spent up to now is 3.92 secs total cpu time spent 1 is 3.92 secs total cpu time spent 3 is 3.92 secs norm initial vector= 0.04733447618184357 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 = 0.047334476 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.93 secs Starting k-point : 25 total cpu time spent up to now is 3.93 secs total cpu time spent 1 is 3.93 secs total cpu time spent 3 is 3.93 secs norm initial vector= 0.0517147360795196 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 = 0.051714736 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.95 secs Starting k-point : 26 total cpu time spent up to now is 3.95 secs total cpu time spent 1 is 3.95 secs total cpu time spent 3 is 3.95 secs norm initial vector= 0.046634252805406375 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 = 0.046634253 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.97 secs Starting k-point : 27 total cpu time spent up to now is 3.97 secs total cpu time spent 1 is 3.97 secs total cpu time spent 3 is 3.97 secs norm initial vector= 0.04786383384714867 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 = 0.047863834 for state = 5 Number of iterations = 113 for state = 5 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 1 total cpu time spent up to now is 3.99 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 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 1 k-point coordinate, isk 0.000000 0.000000 0.000000 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 2 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 2 k-point coordinate, isk -0.333333 0.333333 -0.333333 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 3 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 3 k-point coordinate, isk -0.666667 0.666667 -0.666667 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 4 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 4 k-point coordinate, isk 0.333333 0.333333 0.333333 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 5 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 5 k-point coordinate, isk 0.000000 0.666667 0.000000 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 6 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 6 k-point coordinate, isk -0.333333 1.000000 -0.333333 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 7 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 7 k-point coordinate, isk 0.666667 0.666667 0.666667 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 8 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 8 k-point coordinate, isk 0.333333 1.000000 0.333333 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 9 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 9 k-point coordinate, isk 0.000000 1.333333 0.000000 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 10 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 10 k-point coordinate, isk -0.333333 -0.333333 0.333333 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 11 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 11 k-point coordinate, isk -0.666667 0.000000 0.000000 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 12 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 12 k-point coordinate, isk -1.000000 0.333333 -0.333333 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 13 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 13 k-point coordinate, isk 0.000000 0.000000 0.666667 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 14 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 14 k-point coordinate, isk -0.333333 0.333333 0.333333 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 15 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 15 k-point coordinate, isk -0.666667 0.666667 0.000000 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 16 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 16 k-point coordinate, isk 0.333333 0.333333 1.000000 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 17 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 17 k-point coordinate, isk 0.000000 0.666667 0.666667 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 18 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 18 k-point coordinate, isk -0.333333 1.000000 0.333333 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 19 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 19 k-point coordinate, isk -0.666667 -0.666667 0.666667 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 20 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 20 k-point coordinate, isk -1.000000 -0.333333 0.333333 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 21 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 21 k-point coordinate, isk -1.333333 0.000000 0.000000 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 22 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 22 k-point coordinate, isk -0.333333 -0.333333 1.000000 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 3.99 secs Starting k-point : 23 total cpu time spent up to now is 3.99 secs total cpu time spent 1 is 3.99 secs total cpu time spent 3 is 3.99 secs norm initial vector= 0. ----------------------------------------- k-point number = 23 k-point coordinate, isk -0.666667 0.000000 0.666667 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 4.00 secs Starting k-point : 24 total cpu time spent up to now is 4.00 secs total cpu time spent 1 is 4.00 secs total cpu time spent 3 is 4.00 secs norm initial vector= 0. ----------------------------------------- k-point number = 24 k-point coordinate, isk -1.000000 0.333333 0.333333 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 4.00 secs Starting k-point : 25 total cpu time spent up to now is 4.00 secs total cpu time spent 1 is 4.00 secs total cpu time spent 3 is 4.00 secs norm initial vector= 0. ----------------------------------------- k-point number = 25 k-point coordinate, isk 0.000000 0.000000 1.333333 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 4.00 secs Starting k-point : 26 total cpu time spent up to now is 4.00 secs total cpu time spent 1 is 4.00 secs total cpu time spent 3 is 4.00 secs norm initial vector= 0. ----------------------------------------- k-point number = 26 k-point coordinate, isk -0.333333 0.333333 1.000000 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 4.00 secs Starting k-point : 27 total cpu time spent up to now is 4.00 secs total cpu time spent 1 is 4.00 secs total cpu time spent 3 is 4.00 secs norm initial vector= 0. ----------------------------------------- k-point number = 27 k-point coordinate, isk -0.666667 0.666667 0.666667 1 Norm of the initial vector = 0.000000000 for state = 6 Number of iterations = 0 for state = 6 ----------------------------------------- total cpu time spent 4 is 4.00 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 : 247.45s CPU 247.83s WALL ( 1 calls) ------------------------------------------------------------------------- END JOB XSpectra -------------------------------------------------------------------------