Program XSpectra v.5.2.0 (svn rev. 11610M) starts on 20Aug2015 at 16:32:35 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 0.000000 0.000000 xonly_plot: FALSE => complete calculation: Lanczos + spectrum plot filecore (core-wavefunction file): C.wfc main plot parameters: cut_occ_states: TRUE gamma_mode: constant -> using xgamma [eV]: 0.80 xemin [eV]: -10.00 xemax [eV]: 30.00 xnepoint: 1000 energy zero automatically set to the Fermi level Fermi level determined from SCF save directory (diamondh.save) NB: For an insulator (SCF calculated with occupations="fixed") the Fermi level will be placed at the position of HOMO. WARNING: variable ef_r is obsolete ------------------------------------------------------------------------- Reading SCF save directory: diamondh.save ------------------------------------------------------------------------- Reading data from directory: /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/diamondh.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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 577 577 185 10443 10443 1863 highest occupied level (ev): 12.7945 ------------------------------------------------------------------------- Getting the Fermi energy ------------------------------------------------------------------------- From SCF save directory: ehomo [eV]: 12.7945 (highest occupied level) No LUMO value in SCF calculation ef [eV]: 12.7945 -> ef (in eV) will be written in x_save_file ------------------------------------------------------------------------- Energy zero of the spectrum ------------------------------------------------------------------------- -> ef will be used as energy zero of the spectrum G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 577 577 221 10443 10443 2373 bravais-lattice index = 1 lattice parameter (alat) = 6.7403 a.u. unit-cell volume = 306.2169 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 6.740256 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for C read from file: /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Ch_PBE_TM_2pj.UPF MD5 check sum: ef0cb3dee31bd9e4ba2a832a2c716264 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1073 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for C read from file: /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/C_PBE_TM_2pj.UPF MD5 check sum: e8858615eb0a4b79f05373b4879fdf67 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1073 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential C_h 5.00 12.00000 C ( 1.00) C 4.00 12.00000 C ( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C_h tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.0000000 0.5000000 0.5000000 ) 3 C tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 C tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) 5 C tau( 5) = ( 0.7500000 0.7500000 0.2500000 ) 6 C tau( 6) = ( 0.7500000 0.2500000 0.7500000 ) 7 C tau( 7) = ( 0.2500000 0.7500000 0.7500000 ) 8 C tau( 8) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 64 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0312500 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0312500 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.0312500 k( 5) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0312500 k( 6) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0312500 k( 7) = ( 0.1250000 0.3750000 0.6250000), wk = 0.0312500 k( 8) = ( 0.1250000 0.3750000 0.8750000), wk = 0.0312500 k( 9) = ( 0.1250000 0.6250000 0.1250000), wk = 0.0312500 k( 10) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500 k( 11) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0312500 k( 12) = ( 0.1250000 0.6250000 0.8750000), wk = 0.0312500 k( 13) = ( 0.1250000 0.8750000 0.1250000), wk = 0.0312500 k( 14) = ( 0.1250000 0.8750000 0.3750000), wk = 0.0312500 k( 15) = ( 0.1250000 0.8750000 0.6250000), wk = 0.0312500 k( 16) = ( 0.1250000 0.8750000 0.8750000), wk = 0.0312500 k( 17) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0312500 k( 18) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0312500 k( 19) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500 k( 20) = ( 0.3750000 0.1250000 0.8750000), wk = 0.0312500 k( 21) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0312500 k( 22) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 23) = ( 0.3750000 0.3750000 0.6250000), wk = 0.0312500 k( 24) = ( 0.3750000 0.3750000 0.8750000), wk = 0.0312500 k( 25) = ( 0.3750000 0.6250000 0.1250000), wk = 0.0312500 k( 26) = ( 0.3750000 0.6250000 0.3750000), wk = 0.0312500 k( 27) = ( 0.3750000 0.6250000 0.6250000), wk = 0.0312500 k( 28) = ( 0.3750000 0.6250000 0.8750000), wk = 0.0312500 k( 29) = ( 0.3750000 0.8750000 0.1250000), wk = 0.0312500 k( 30) = ( 0.3750000 0.8750000 0.3750000), wk = 0.0312500 k( 31) = ( 0.3750000 0.8750000 0.6250000), wk = 0.0312500 k( 32) = ( 0.3750000 0.8750000 0.8750000), wk = 0.0312500 k( 33) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0312500 k( 34) = ( 0.6250000 0.1250000 0.3750000), wk = 0.0312500 k( 35) = ( 0.6250000 0.1250000 0.6250000), wk = 0.0312500 k( 36) = ( 0.6250000 0.1250000 0.8750000), wk = 0.0312500 k( 37) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0312500 k( 38) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0312500 k( 39) = ( 0.6250000 0.3750000 0.6250000), wk = 0.0312500 k( 40) = ( 0.6250000 0.3750000 0.8750000), wk = 0.0312500 k( 41) = ( 0.6250000 0.6250000 0.1250000), wk = 0.0312500 k( 42) = ( 0.6250000 0.6250000 0.3750000), wk = 0.0312500 k( 43) = ( 0.6250000 0.6250000 0.6250000), wk = 0.0312500 k( 44) = ( 0.6250000 0.6250000 0.8750000), wk = 0.0312500 k( 45) = ( 0.6250000 0.8750000 0.1250000), wk = 0.0312500 k( 46) = ( 0.6250000 0.8750000 0.3750000), wk = 0.0312500 k( 47) = ( 0.6250000 0.8750000 0.6250000), wk = 0.0312500 k( 48) = ( 0.6250000 0.8750000 0.8750000), wk = 0.0312500 k( 49) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0312500 k( 50) = ( 0.8750000 0.1250000 0.3750000), wk = 0.0312500 k( 51) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500 k( 52) = ( 0.8750000 0.1250000 0.8750000), wk = 0.0312500 k( 53) = ( 0.8750000 0.3750000 0.1250000), wk = 0.0312500 k( 54) = ( 0.8750000 0.3750000 0.3750000), wk = 0.0312500 k( 55) = ( 0.8750000 0.3750000 0.6250000), wk = 0.0312500 k( 56) = ( 0.8750000 0.3750000 0.8750000), wk = 0.0312500 k( 57) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0312500 k( 58) = ( 0.8750000 0.6250000 0.3750000), wk = 0.0312500 k( 59) = ( 0.8750000 0.6250000 0.6250000), wk = 0.0312500 k( 60) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0312500 k( 61) = ( 0.8750000 0.8750000 0.1250000), wk = 0.0312500 k( 62) = ( 0.8750000 0.8750000 0.3750000), wk = 0.0312500 k( 63) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0312500 k( 64) = ( 0.8750000 0.8750000 0.8750000), wk = 0.0312500 Dense grid: 10443 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 1319, 16) NL pseudopotentials 0.16 Mb ( 1319, 8) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.08 Mb ( 10443) G-vector shells 0.00 Mb ( 156) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 1319, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 16) The potential is recalculated from file : /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/diamondh.save/charge-density.dat Starting wfc are 64 atomic wfcs ------------------------------------------------------------------------- Reading core wavefunction file for the absorbing atom ------------------------------------------------------------------------- C.wfc successfully read ------------------------------------------------------------------------- Attributing the PAW radii for the absorbing atom [units: Bohr radius] ------------------------------------------------------------------------- PAW proj 1: r_paw(l= 0)= 2.25 (1.5*r_cut) PAW proj 2: r_paw(l= 0)= 2.25 (1.5*r_cut) PAW proj 3: r_paw(l= 1)= 3.20 (from input file)) PAW proj 4: r_paw(l= 1)= 3.20 (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. ------------------------------------------------------------------------- Starting XANES calculation in the electric dipole approximation ------------------------------------------------------------------------- Method of calculation based on the Lanczos recursion algorithm -------------------------------------------------------------- - STEP 1: Construction of a kpoint-dependent Lanczos basis, in which the Hamiltonian is tridiagonal (each 'iter' corresponds to the calculation of one more Lanczos vector) - STEP 2: Calculation of the cross-section as a continued fraction averaged over the k-points. ... Begin STEP 1 ... Radial transition matrix element(s) used in the calculation of the initial vector of the Lanczos basis (|tilde{phi}_abs> normalized) | For PAW proj. (l=1) #1: radial matrix element = 0.198945101 | For PAW proj. (l=1) #2: radial matrix element = 0.210306212 |------------------------------------------------------------- ! k-point # 1: ( 0.1250, 0.1250, 0.1250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411325E+00 | Estimated error at iter 10: 1.00133034 | Estimated error at iter 20: 0.35179657 | Estimated error at iter 30: 0.20162412 | Estimated error at iter 40: 0.26002509 | Estimated error at iter 50: 0.33840527 | Estimated error at iter 60: 0.05548606 | Estimated error at iter 70: 0.06989578 | Estimated error at iter 80: 0.07986895 | Estimated error at iter 90: 0.04553236 | Estimated error at iter 100: 0.02278528 | Estimated error at iter 110: 0.01024549 ! => CONVERGED at iter 120 with error= 0.00037415 |------------------------------------------------------------- ! k-point # 2: ( 0.1250, 0.1250, 0.3750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411310E+00 | Estimated error at iter 10: 1.00131271 | Estimated error at iter 20: 0.45017219 | Estimated error at iter 30: 0.17583616 | Estimated error at iter 40: 0.11221917 | Estimated error at iter 50: 0.15452155 | Estimated error at iter 60: 0.05433769 | Estimated error at iter 70: 0.14142516 | Estimated error at iter 80: 0.12161658 | Estimated error at iter 90: 0.08589034 | Estimated error at iter 100: 0.04456609 | Estimated error at iter 110: 0.06627406 | Estimated error at iter 120: 0.01263441 | Estimated error at iter 130: 0.02404821 | Estimated error at iter 140: 0.01970243 | Estimated error at iter 150: 0.01520797 | Estimated error at iter 160: 0.00978005 | Estimated error at iter 170: 0.00681838 | Estimated error at iter 180: 0.00511177 | Estimated error at iter 190: 0.00495657 | Estimated error at iter 200: 0.00247052 | Estimated error at iter 210: 0.00108131 | Estimated error at iter 220: 0.00110717 ! => CONVERGED at iter 230 with error= 0.00057447 |------------------------------------------------------------- ! k-point # 3: ( 0.1250, 0.1250, 0.6250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411310E+00 | Estimated error at iter 10: 1.00131271 | Estimated error at iter 20: 0.45017219 | Estimated error at iter 30: 0.17583616 | Estimated error at iter 40: 0.11221917 | Estimated error at iter 50: 0.15452155 | Estimated error at iter 60: 0.05433769 | Estimated error at iter 70: 0.14142516 | Estimated error at iter 80: 0.12161658 | Estimated error at iter 90: 0.08589034 | Estimated error at iter 100: 0.04456609 | Estimated error at iter 110: 0.06627406 | Estimated error at iter 120: 0.01263441 | Estimated error at iter 130: 0.02404821 | Estimated error at iter 140: 0.01970246 | Estimated error at iter 150: 0.01521683 | Estimated error at iter 160: 0.00975981 | Estimated error at iter 170: 0.00681713 | Estimated error at iter 180: 0.00510239 | Estimated error at iter 190: 0.00490526 | Estimated error at iter 200: 0.00245831 | Estimated error at iter 210: 0.00110364 | Estimated error at iter 220: 0.00127760 ! => CONVERGED at iter 230 with error= 0.00045040 |------------------------------------------------------------- ! k-point # 4: ( 0.1250, 0.1250, 0.8750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411325E+00 | Estimated error at iter 10: 1.00133034 | Estimated error at iter 20: 0.35179657 | Estimated error at iter 30: 0.20162412 | Estimated error at iter 40: 0.26002509 | Estimated error at iter 50: 0.33840527 | Estimated error at iter 60: 0.05548606 | Estimated error at iter 70: 0.06989578 | Estimated error at iter 80: 0.07986895 | Estimated error at iter 90: 0.04553236 | Estimated error at iter 100: 0.02278528 | Estimated error at iter 110: 0.01024549 ! => CONVERGED at iter 120 with error= 0.00037524 |------------------------------------------------------------- ! k-point # 5: ( 0.1250, 0.3750, 0.1250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411310E+00 | Estimated error at iter 10: 1.00131271 | Estimated error at iter 20: 0.45017219 | Estimated error at iter 30: 0.17583616 | Estimated error at iter 40: 0.11221917 | Estimated error at iter 50: 0.15452155 | Estimated error at iter 60: 0.05433769 | Estimated error at iter 70: 0.14142516 | Estimated error at iter 80: 0.12161658 | Estimated error at iter 90: 0.08589034 | Estimated error at iter 100: 0.04456609 | Estimated error at iter 110: 0.06627406 | Estimated error at iter 120: 0.01263441 | Estimated error at iter 130: 0.02404821 | Estimated error at iter 140: 0.01970243 | Estimated error at iter 150: 0.01520867 | Estimated error at iter 160: 0.00973568 | Estimated error at iter 170: 0.00678171 | Estimated error at iter 180: 0.00583087 | Estimated error at iter 190: 0.00460955 | Estimated error at iter 200: 0.00272425 | Estimated error at iter 210: 0.00108854 | Estimated error at iter 220: 0.00133275 ! => CONVERGED at iter 230 with error= 0.00043755 |------------------------------------------------------------- ! k-point # 6: ( 0.1250, 0.3750, 0.3750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411274E+00 | Estimated error at iter 10: 1.00129911 | Estimated error at iter 20: 0.57665966 | Estimated error at iter 30: 0.22043137 | Estimated error at iter 40: 0.28412942 | Estimated error at iter 50: 0.15545719 | Estimated error at iter 60: 0.10357794 | Estimated error at iter 70: 0.16250260 | Estimated error at iter 80: 0.05161009 | Estimated error at iter 90: 0.02904288 | Estimated error at iter 100: 0.01389425 | Estimated error at iter 110: 0.00739533 | Estimated error at iter 120: 0.01643766 | Estimated error at iter 130: 0.00467519 | Estimated error at iter 140: 0.00197677 | Estimated error at iter 150: 0.00105616 ! => CONVERGED at iter 160 with error= 0.00035784 |------------------------------------------------------------- ! k-point # 7: ( 0.1250, 0.3750, 0.6250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411274E+00 | Estimated error at iter 10: 1.00129911 | Estimated error at iter 20: 0.57665966 | Estimated error at iter 30: 0.22043137 | Estimated error at iter 40: 0.28412942 | Estimated error at iter 50: 0.15545719 | Estimated error at iter 60: 0.10357794 | Estimated error at iter 70: 0.16250260 | Estimated error at iter 80: 0.05161009 | Estimated error at iter 90: 0.02904288 | Estimated error at iter 100: 0.01389425 | Estimated error at iter 110: 0.00739533 | Estimated error at iter 120: 0.01643766 | Estimated error at iter 130: 0.00467829 | Estimated error at iter 140: 0.00211588 ! => CONVERGED at iter 150 with error= 0.00064995 |------------------------------------------------------------- ! k-point # 8: ( 0.1250, 0.3750, 0.8750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411310E+00 | Estimated error at iter 10: 1.00131271 | Estimated error at iter 20: 0.45017219 | Estimated error at iter 30: 0.17583616 | Estimated error at iter 40: 0.11221917 | Estimated error at iter 50: 0.15452155 | Estimated error at iter 60: 0.05433769 | Estimated error at iter 70: 0.14142516 | Estimated error at iter 80: 0.12161658 | Estimated error at iter 90: 0.08589034 | Estimated error at iter 100: 0.04456609 | Estimated error at iter 110: 0.06627406 | Estimated error at iter 120: 0.01263441 | Estimated error at iter 130: 0.02404821 | Estimated error at iter 140: 0.01970253 | Estimated error at iter 150: 0.01524344 | Estimated error at iter 160: 0.01049895 | Estimated error at iter 170: 0.00758457 | Estimated error at iter 180: 0.00499569 | Estimated error at iter 190: 0.00493598 | Estimated error at iter 200: 0.00246645 | Estimated error at iter 210: 0.00108488 | Estimated error at iter 220: 0.00131221 ! => CONVERGED at iter 230 with error= 0.00042872 |------------------------------------------------------------- ! k-point # 9: ( 0.1250, 0.6250, 0.1250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411310E+00 | Estimated error at iter 10: 1.00131271 | Estimated error at iter 20: 0.45017219 | Estimated error at iter 30: 0.17583616 | Estimated error at iter 40: 0.11221917 | Estimated error at iter 50: 0.15452155 | Estimated error at iter 60: 0.05433769 | Estimated error at iter 70: 0.14142516 | Estimated error at iter 80: 0.12161658 | Estimated error at iter 90: 0.08589034 | Estimated error at iter 100: 0.04456609 | Estimated error at iter 110: 0.06627406 | Estimated error at iter 120: 0.01263441 | Estimated error at iter 130: 0.02404821 | Estimated error at iter 140: 0.01970243 | Estimated error at iter 150: 0.01520845 | Estimated error at iter 160: 0.00974959 | Estimated error at iter 170: 0.00679367 | Estimated error at iter 180: 0.00519860 | Estimated error at iter 190: 0.00486931 | Estimated error at iter 200: 0.00249072 | Estimated error at iter 210: 0.00107930 | Estimated error at iter 220: 0.00131386 ! => CONVERGED at iter 230 with error= 0.00044127 |------------------------------------------------------------- ! k-point # 10: ( 0.1250, 0.6250, 0.3750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411274E+00 | Estimated error at iter 10: 1.00129911 | Estimated error at iter 20: 0.57665966 | Estimated error at iter 30: 0.22043137 | Estimated error at iter 40: 0.28412942 | Estimated error at iter 50: 0.15545719 | Estimated error at iter 60: 0.10357794 | Estimated error at iter 70: 0.16250260 | Estimated error at iter 80: 0.05161009 | Estimated error at iter 90: 0.02904288 | Estimated error at iter 100: 0.01389425 | Estimated error at iter 110: 0.00739533 | Estimated error at iter 120: 0.01643766 | Estimated error at iter 130: 0.00468633 | Estimated error at iter 140: 0.00215271 | Estimated error at iter 150: 0.00107498 ! => CONVERGED at iter 160 with error= 0.00038933 |------------------------------------------------------------- ! k-point # 11: ( 0.1250, 0.6250, 0.6250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411274E+00 | Estimated error at iter 10: 1.00129911 | Estimated error at iter 20: 0.57665966 | Estimated error at iter 30: 0.22043137 | Estimated error at iter 40: 0.28412942 | Estimated error at iter 50: 0.15545719 | Estimated error at iter 60: 0.10357794 | Estimated error at iter 70: 0.16250260 | Estimated error at iter 80: 0.05161009 | Estimated error at iter 90: 0.02904288 | Estimated error at iter 100: 0.01389425 | Estimated error at iter 110: 0.00739533 | Estimated error at iter 120: 0.01643766 | Estimated error at iter 130: 0.00464641 | Estimated error at iter 140: 0.00165306 | Estimated error at iter 150: 0.00103681 ! => CONVERGED at iter 160 with error= 0.00020123 |------------------------------------------------------------- ! k-point # 12: ( 0.1250, 0.6250, 0.8750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411310E+00 | Estimated error at iter 10: 1.00131271 | Estimated error at iter 20: 0.45017219 | Estimated error at iter 30: 0.17583616 | Estimated error at iter 40: 0.11221917 | Estimated error at iter 50: 0.15452155 | Estimated error at iter 60: 0.05433769 | Estimated error at iter 70: 0.14142516 | Estimated error at iter 80: 0.12161658 | Estimated error at iter 90: 0.08589034 | Estimated error at iter 100: 0.04456609 | Estimated error at iter 110: 0.06627406 | Estimated error at iter 120: 0.01263441 | Estimated error at iter 130: 0.02404821 | Estimated error at iter 140: 0.01970242 | Estimated error at iter 150: 0.01520534 | Estimated error at iter 160: 0.00964744 | Estimated error at iter 170: 0.00654774 | Estimated error at iter 180: 0.00542616 | Estimated error at iter 190: 0.00485948 | Estimated error at iter 200: 0.00247511 | Estimated error at iter 210: 0.00109804 ! => CONVERGED at iter 220 with error= 0.00086382 |------------------------------------------------------------- ! k-point # 13: ( 0.1250, 0.8750, 0.1250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411325E+00 | Estimated error at iter 10: 1.00133034 | Estimated error at iter 20: 0.35179657 | Estimated error at iter 30: 0.20162412 | Estimated error at iter 40: 0.26002509 | Estimated error at iter 50: 0.33840527 | Estimated error at iter 60: 0.05548606 | Estimated error at iter 70: 0.06989578 | Estimated error at iter 80: 0.07986895 | Estimated error at iter 90: 0.04553236 | Estimated error at iter 100: 0.02278528 | Estimated error at iter 110: 0.01024549 ! => CONVERGED at iter 120 with error= 0.00037676 |------------------------------------------------------------- ! k-point # 14: ( 0.1250, 0.8750, 0.3750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411310E+00 | Estimated error at iter 10: 1.00131271 | Estimated error at iter 20: 0.45017219 | Estimated error at iter 30: 0.17583616 | Estimated error at iter 40: 0.11221917 | Estimated error at iter 50: 0.15452155 | Estimated error at iter 60: 0.05433769 | Estimated error at iter 70: 0.14142516 | Estimated error at iter 80: 0.12161658 | Estimated error at iter 90: 0.08589034 | Estimated error at iter 100: 0.04456609 | Estimated error at iter 110: 0.06627406 | Estimated error at iter 120: 0.01263441 | Estimated error at iter 130: 0.02404821 | Estimated error at iter 140: 0.01970242 | Estimated error at iter 150: 0.01520453 | Estimated error at iter 160: 0.00893639 | Estimated error at iter 170: 0.00583273 | Estimated error at iter 180: 0.00563218 | Estimated error at iter 190: 0.00491953 | Estimated error at iter 200: 0.00246518 | Estimated error at iter 210: 0.00108723 | Estimated error at iter 220: 0.00133155 ! => CONVERGED at iter 230 with error= 0.00043902 |------------------------------------------------------------- ! k-point # 15: ( 0.1250, 0.8750, 0.6250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411310E+00 | Estimated error at iter 10: 1.00131271 | Estimated error at iter 20: 0.45017219 | Estimated error at iter 30: 0.17583616 | Estimated error at iter 40: 0.11221917 | Estimated error at iter 50: 0.15452155 | Estimated error at iter 60: 0.05433769 | Estimated error at iter 70: 0.14142516 | Estimated error at iter 80: 0.12161658 | Estimated error at iter 90: 0.08589034 | Estimated error at iter 100: 0.04456609 | Estimated error at iter 110: 0.06627406 | Estimated error at iter 120: 0.01263441 | Estimated error at iter 130: 0.02404821 | Estimated error at iter 140: 0.01970248 | Estimated error at iter 150: 0.01522608 | Estimated error at iter 160: 0.01012088 | Estimated error at iter 170: 0.00719733 | Estimated error at iter 180: 0.00502315 | Estimated error at iter 190: 0.00496420 | Estimated error at iter 200: 0.00244073 | Estimated error at iter 210: 0.00110897 | Estimated error at iter 220: 0.00122345 ! => CONVERGED at iter 230 with error= 0.00049703 |------------------------------------------------------------- ! k-point # 16: ( 0.1250, 0.8750, 0.8750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411325E+00 | Estimated error at iter 10: 1.00133034 | Estimated error at iter 20: 0.35179657 | Estimated error at iter 30: 0.20162412 | Estimated error at iter 40: 0.26002509 | Estimated error at iter 50: 0.33840527 | Estimated error at iter 60: 0.05548606 | Estimated error at iter 70: 0.06989578 | Estimated error at iter 80: 0.07986895 | Estimated error at iter 90: 0.04553236 | Estimated error at iter 100: 0.02278528 | Estimated error at iter 110: 0.01024549 ! => CONVERGED at iter 120 with error= 0.00037420 |------------------------------------------------------------- ! k-point # 17: ( 0.3750, 0.1250, 0.1250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411276E+00 | Estimated error at iter 10: 1.00126765 | Estimated error at iter 20: 0.41081254 | Estimated error at iter 30: 0.18035872 | Estimated error at iter 40: 0.25437638 | Estimated error at iter 50: 0.17273643 | Estimated error at iter 60: 0.24986831 | Estimated error at iter 70: 0.11137262 | Estimated error at iter 80: 0.04749100 | Estimated error at iter 90: 0.06595277 | Estimated error at iter 100: 0.04581439 | Estimated error at iter 110: 0.01571790 | Estimated error at iter 120: 0.02792685 | Estimated error at iter 130: 0.01657765 | Estimated error at iter 140: 0.00669972 | Estimated error at iter 150: 0.00365299 | Estimated error at iter 160: 0.00303045 ! => CONVERGED at iter 170 with error= 0.00006727 |------------------------------------------------------------- ! k-point # 18: ( 0.3750, 0.1250, 0.3750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411238E+00 | Estimated error at iter 10: 1.00126686 | Estimated error at iter 20: 0.32783259 | Estimated error at iter 30: 0.36124054 | Estimated error at iter 40: 0.14545661 | Estimated error at iter 50: 0.15207715 | Estimated error at iter 60: 0.13623764 | Estimated error at iter 70: 0.04831103 | Estimated error at iter 80: 0.09456075 | Estimated error at iter 90: 0.11288993 | Estimated error at iter 100: 0.05042268 | Estimated error at iter 110: 0.02291275 | Estimated error at iter 120: 0.02519233 | Estimated error at iter 130: 0.00973800 | Estimated error at iter 140: 0.01263868 | Estimated error at iter 150: 0.00525470 | Estimated error at iter 160: 0.00715796 | Estimated error at iter 170: 0.00277528 | Estimated error at iter 180: 0.00274432 | Estimated error at iter 190: 0.00258914 ! => CONVERGED at iter 200 with error= 0.00033215 |------------------------------------------------------------- ! k-point # 19: ( 0.3750, 0.1250, 0.6250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411238E+00 | Estimated error at iter 10: 1.00126686 | Estimated error at iter 20: 0.32783259 | Estimated error at iter 30: 0.36124054 | Estimated error at iter 40: 0.14545661 | Estimated error at iter 50: 0.15207715 | Estimated error at iter 60: 0.13623764 | Estimated error at iter 70: 0.04831103 | Estimated error at iter 80: 0.09456075 | Estimated error at iter 90: 0.11288993 | Estimated error at iter 100: 0.05042268 | Estimated error at iter 110: 0.02291275 | Estimated error at iter 120: 0.02519233 | Estimated error at iter 130: 0.00973800 | Estimated error at iter 140: 0.01263867 | Estimated error at iter 150: 0.00525461 | Estimated error at iter 160: 0.00713204 | Estimated error at iter 170: 0.00281926 | Estimated error at iter 180: 0.00291293 | Estimated error at iter 190: 0.00259105 ! => CONVERGED at iter 200 with error= 0.00026873 |------------------------------------------------------------- ! k-point # 20: ( 0.3750, 0.1250, 0.8750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411276E+00 | Estimated error at iter 10: 1.00126765 | Estimated error at iter 20: 0.41081254 | Estimated error at iter 30: 0.18035872 | Estimated error at iter 40: 0.25437638 | Estimated error at iter 50: 0.17273643 | Estimated error at iter 60: 0.24986831 | Estimated error at iter 70: 0.11137262 | Estimated error at iter 80: 0.04749100 | Estimated error at iter 90: 0.06595277 | Estimated error at iter 100: 0.04581439 | Estimated error at iter 110: 0.01571790 | Estimated error at iter 120: 0.02792688 | Estimated error at iter 130: 0.01676271 | Estimated error at iter 140: 0.00740582 | Estimated error at iter 150: 0.00365978 | Estimated error at iter 160: 0.00300534 ! => CONVERGED at iter 170 with error= 0.00008271 |------------------------------------------------------------- ! k-point # 21: ( 0.3750, 0.3750, 0.1250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411238E+00 | Estimated error at iter 10: 1.00126686 | Estimated error at iter 20: 0.32783259 | Estimated error at iter 30: 0.36124054 | Estimated error at iter 40: 0.14545661 | Estimated error at iter 50: 0.15207715 | Estimated error at iter 60: 0.13623764 | Estimated error at iter 70: 0.04831103 | Estimated error at iter 80: 0.09456075 | Estimated error at iter 90: 0.11288993 | Estimated error at iter 100: 0.05042268 | Estimated error at iter 110: 0.02291275 | Estimated error at iter 120: 0.02519233 | Estimated error at iter 130: 0.00973800 | Estimated error at iter 140: 0.01263868 | Estimated error at iter 150: 0.00525517 | Estimated error at iter 160: 0.00737563 | Estimated error at iter 170: 0.00278023 | Estimated error at iter 180: 0.00226007 | Estimated error at iter 190: 0.00259370 ! => CONVERGED at iter 200 with error= 0.00025115 |------------------------------------------------------------- ! k-point # 22: ( 0.3750, 0.3750, 0.3750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411279E+00 | Estimated error at iter 10: 1.00127694 | Estimated error at iter 20: 0.47157252 | Estimated error at iter 30: 0.36895267 | Estimated error at iter 40: 0.20762608 | Estimated error at iter 50: 0.03239795 | Estimated error at iter 60: 0.10625964 | Estimated error at iter 70: 0.08659383 | Estimated error at iter 80: 0.03003505 | Estimated error at iter 90: 0.04279739 | Estimated error at iter 100: 0.00982961 | Estimated error at iter 110: 0.00858121 | Estimated error at iter 120: 0.00127602 | Estimated error at iter 130: 0.00149084 ! => CONVERGED at iter 140 with error= 0.00070581 |------------------------------------------------------------- ! k-point # 23: ( 0.3750, 0.3750, 0.6250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411279E+00 | Estimated error at iter 10: 1.00127694 | Estimated error at iter 20: 0.47157252 | Estimated error at iter 30: 0.36895267 | Estimated error at iter 40: 0.20762608 | Estimated error at iter 50: 0.03239795 | Estimated error at iter 60: 0.10625964 | Estimated error at iter 70: 0.08659383 | Estimated error at iter 80: 0.03003505 | Estimated error at iter 90: 0.04279739 | Estimated error at iter 100: 0.00982961 | Estimated error at iter 110: 0.00858121 | Estimated error at iter 120: 0.00127602 | Estimated error at iter 130: 0.00149118 ! => CONVERGED at iter 140 with error= 0.00070779 |------------------------------------------------------------- ! k-point # 24: ( 0.3750, 0.3750, 0.8750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411238E+00 | Estimated error at iter 10: 1.00126686 | Estimated error at iter 20: 0.32783259 | Estimated error at iter 30: 0.36124054 | Estimated error at iter 40: 0.14545661 | Estimated error at iter 50: 0.15207715 | Estimated error at iter 60: 0.13623764 | Estimated error at iter 70: 0.04831103 | Estimated error at iter 80: 0.09456075 | Estimated error at iter 90: 0.11288993 | Estimated error at iter 100: 0.05042268 | Estimated error at iter 110: 0.02291275 | Estimated error at iter 120: 0.02519233 | Estimated error at iter 130: 0.00973800 | Estimated error at iter 140: 0.01263867 | Estimated error at iter 150: 0.00525459 | Estimated error at iter 160: 0.00712510 | Estimated error at iter 170: 0.00281832 | Estimated error at iter 180: 0.00294493 | Estimated error at iter 190: 0.00273804 ! => CONVERGED at iter 200 with error= 0.00051491 |------------------------------------------------------------- ! k-point # 25: ( 0.3750, 0.6250, 0.1250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411238E+00 | Estimated error at iter 10: 1.00126686 | Estimated error at iter 20: 0.32783259 | Estimated error at iter 30: 0.36124054 | Estimated error at iter 40: 0.14545661 | Estimated error at iter 50: 0.15207715 | Estimated error at iter 60: 0.13623764 | Estimated error at iter 70: 0.04831103 | Estimated error at iter 80: 0.09456075 | Estimated error at iter 90: 0.11288993 | Estimated error at iter 100: 0.05042268 | Estimated error at iter 110: 0.02291275 | Estimated error at iter 120: 0.02519233 | Estimated error at iter 130: 0.00973800 | Estimated error at iter 140: 0.01263869 | Estimated error at iter 150: 0.00525556 | Estimated error at iter 160: 0.00754002 | Estimated error at iter 170: 0.00285193 | Estimated error at iter 180: 0.00210685 | Estimated error at iter 190: 0.00258340 ! => CONVERGED at iter 200 with error= 0.00024996 |------------------------------------------------------------- ! k-point # 26: ( 0.3750, 0.6250, 0.3750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411279E+00 | Estimated error at iter 10: 1.00127694 | Estimated error at iter 20: 0.47157252 | Estimated error at iter 30: 0.36895267 | Estimated error at iter 40: 0.20762608 | Estimated error at iter 50: 0.03239795 | Estimated error at iter 60: 0.10625964 | Estimated error at iter 70: 0.08659383 | Estimated error at iter 80: 0.03003505 | Estimated error at iter 90: 0.04279739 | Estimated error at iter 100: 0.00982961 | Estimated error at iter 110: 0.00858121 | Estimated error at iter 120: 0.00127602 | Estimated error at iter 130: 0.00149205 ! => CONVERGED at iter 140 with error= 0.00071124 |------------------------------------------------------------- ! k-point # 27: ( 0.3750, 0.6250, 0.6250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411279E+00 | Estimated error at iter 10: 1.00127694 | Estimated error at iter 20: 0.47157252 | Estimated error at iter 30: 0.36895267 | Estimated error at iter 40: 0.20762608 | Estimated error at iter 50: 0.03239795 | Estimated error at iter 60: 0.10625964 | Estimated error at iter 70: 0.08659383 | Estimated error at iter 80: 0.03003505 | Estimated error at iter 90: 0.04279739 | Estimated error at iter 100: 0.00982961 | Estimated error at iter 110: 0.00858121 | Estimated error at iter 120: 0.00127602 | Estimated error at iter 130: 0.00149004 ! => CONVERGED at iter 140 with error= 0.00070393 |------------------------------------------------------------- ! k-point # 28: ( 0.3750, 0.6250, 0.8750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411238E+00 | Estimated error at iter 10: 1.00126686 | Estimated error at iter 20: 0.32783259 | Estimated error at iter 30: 0.36124054 | Estimated error at iter 40: 0.14545661 | Estimated error at iter 50: 0.15207715 | Estimated error at iter 60: 0.13623764 | Estimated error at iter 70: 0.04831103 | Estimated error at iter 80: 0.09456075 | Estimated error at iter 90: 0.11288993 | Estimated error at iter 100: 0.05042268 | Estimated error at iter 110: 0.02291275 | Estimated error at iter 120: 0.02519233 | Estimated error at iter 130: 0.00973800 | Estimated error at iter 140: 0.01263868 | Estimated error at iter 150: 0.00525487 | Estimated error at iter 160: 0.00723005 | Estimated error at iter 170: 0.00273830 | Estimated error at iter 180: 0.00249589 | Estimated error at iter 190: 0.00259349 ! => CONVERGED at iter 200 with error= 0.00018864 |------------------------------------------------------------- ! k-point # 29: ( 0.3750, 0.8750, 0.1250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411276E+00 | Estimated error at iter 10: 1.00126765 | Estimated error at iter 20: 0.41081254 | Estimated error at iter 30: 0.18035872 | Estimated error at iter 40: 0.25437638 | Estimated error at iter 50: 0.17273643 | Estimated error at iter 60: 0.24986831 | Estimated error at iter 70: 0.11137262 | Estimated error at iter 80: 0.04749100 | Estimated error at iter 90: 0.06595277 | Estimated error at iter 100: 0.04581439 | Estimated error at iter 110: 0.01571790 | Estimated error at iter 120: 0.02792690 | Estimated error at iter 130: 0.01654247 | Estimated error at iter 140: 0.00789164 | Estimated error at iter 150: 0.00383535 | Estimated error at iter 160: 0.00303038 ! => CONVERGED at iter 170 with error= 0.00006981 |------------------------------------------------------------- ! k-point # 30: ( 0.3750, 0.8750, 0.3750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411238E+00 | Estimated error at iter 10: 1.00126686 | Estimated error at iter 20: 0.32783259 | Estimated error at iter 30: 0.36124054 | Estimated error at iter 40: 0.14545661 | Estimated error at iter 50: 0.15207715 | Estimated error at iter 60: 0.13623764 | Estimated error at iter 70: 0.04831103 | Estimated error at iter 80: 0.09456075 | Estimated error at iter 90: 0.11288993 | Estimated error at iter 100: 0.05042268 | Estimated error at iter 110: 0.02291275 | Estimated error at iter 120: 0.02519233 | Estimated error at iter 130: 0.00973800 | Estimated error at iter 140: 0.01263868 | Estimated error at iter 150: 0.00525533 | Estimated error at iter 160: 0.00744621 | Estimated error at iter 170: 0.00281104 | Estimated error at iter 180: 0.00217379 | Estimated error at iter 190: 0.00260450 ! => CONVERGED at iter 200 with error= 0.00021845 |------------------------------------------------------------- ! k-point # 31: ( 0.3750, 0.8750, 0.6250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411238E+00 | Estimated error at iter 10: 1.00126686 | Estimated error at iter 20: 0.32783259 | Estimated error at iter 30: 0.36124054 | Estimated error at iter 40: 0.14545661 | Estimated error at iter 50: 0.15207715 | Estimated error at iter 60: 0.13623764 | Estimated error at iter 70: 0.04831103 | Estimated error at iter 80: 0.09456075 | Estimated error at iter 90: 0.11288993 | Estimated error at iter 100: 0.05042268 | Estimated error at iter 110: 0.02291275 | Estimated error at iter 120: 0.02519233 | Estimated error at iter 130: 0.00973800 | Estimated error at iter 140: 0.01263869 | Estimated error at iter 150: 0.00525553 | Estimated error at iter 160: 0.00752858 | Estimated error at iter 170: 0.00284714 | Estimated error at iter 180: 0.00211199 | Estimated error at iter 190: 0.00256885 ! => CONVERGED at iter 200 with error= 0.00014407 |------------------------------------------------------------- ! k-point # 32: ( 0.3750, 0.8750, 0.8750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411276E+00 | Estimated error at iter 10: 1.00126765 | Estimated error at iter 20: 0.41081254 | Estimated error at iter 30: 0.18035872 | Estimated error at iter 40: 0.25437638 | Estimated error at iter 50: 0.17273643 | Estimated error at iter 60: 0.24986831 | Estimated error at iter 70: 0.11137262 | Estimated error at iter 80: 0.04749100 | Estimated error at iter 90: 0.06595277 | Estimated error at iter 100: 0.04581439 | Estimated error at iter 110: 0.01571790 | Estimated error at iter 120: 0.02792690 | Estimated error at iter 130: 0.01651741 | Estimated error at iter 140: 0.00803548 | Estimated error at iter 150: 0.00399467 | Estimated error at iter 160: 0.00301010 ! => CONVERGED at iter 170 with error= 0.00007630 |------------------------------------------------------------- ! k-point # 33: ( 0.6250, 0.1250, 0.1250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411276E+00 | Estimated error at iter 10: 1.00126765 | Estimated error at iter 20: 0.41081254 | Estimated error at iter 30: 0.18035872 | Estimated error at iter 40: 0.25437638 | Estimated error at iter 50: 0.17273643 | Estimated error at iter 60: 0.24986831 | Estimated error at iter 70: 0.11137262 | Estimated error at iter 80: 0.04749100 | Estimated error at iter 90: 0.06595277 | Estimated error at iter 100: 0.04581439 | Estimated error at iter 110: 0.01571790 | Estimated error at iter 120: 0.02792688 | Estimated error at iter 130: 0.01676604 | Estimated error at iter 140: 0.00755073 | Estimated error at iter 150: 0.00387498 | Estimated error at iter 160: 0.00301399 ! => CONVERGED at iter 170 with error= 0.00007826 |------------------------------------------------------------- ! k-point # 34: ( 0.6250, 0.1250, 0.3750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411238E+00 | Estimated error at iter 10: 1.00126686 | Estimated error at iter 20: 0.32783259 | Estimated error at iter 30: 0.36124054 | Estimated error at iter 40: 0.14545661 | Estimated error at iter 50: 0.15207715 | Estimated error at iter 60: 0.13623764 | Estimated error at iter 70: 0.04831103 | Estimated error at iter 80: 0.09456075 | Estimated error at iter 90: 0.11288993 | Estimated error at iter 100: 0.05042268 | Estimated error at iter 110: 0.02291275 | Estimated error at iter 120: 0.02519233 | Estimated error at iter 130: 0.00973800 | Estimated error at iter 140: 0.01263867 | Estimated error at iter 150: 0.00525458 | Estimated error at iter 160: 0.00712343 | Estimated error at iter 170: 0.00281132 | Estimated error at iter 180: 0.00295706 | Estimated error at iter 190: 0.00258319 ! => CONVERGED at iter 200 with error= 0.00013739 |------------------------------------------------------------- ! k-point # 35: ( 0.6250, 0.1250, 0.6250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411238E+00 | Estimated error at iter 10: 1.00126686 | Estimated error at iter 20: 0.32783259 | Estimated error at iter 30: 0.36124054 | Estimated error at iter 40: 0.14545661 | Estimated error at iter 50: 0.15207715 | Estimated error at iter 60: 0.13623764 | Estimated error at iter 70: 0.04831103 | Estimated error at iter 80: 0.09456075 | Estimated error at iter 90: 0.11288993 | Estimated error at iter 100: 0.05042268 | Estimated error at iter 110: 0.02291275 | Estimated error at iter 120: 0.02519233 | Estimated error at iter 130: 0.00973800 | Estimated error at iter 140: 0.01263869 | Estimated error at iter 150: 0.00525591 | Estimated error at iter 160: 0.00766145 | Estimated error at iter 170: 0.00289648 | Estimated error at iter 180: 0.00203239 | Estimated error at iter 190: 0.00257927 ! => CONVERGED at iter 200 with error= 0.00029221 |------------------------------------------------------------- ! k-point # 36: ( 0.6250, 0.1250, 0.8750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411276E+00 | Estimated error at iter 10: 1.00126765 | Estimated error at iter 20: 0.41081254 | Estimated error at iter 30: 0.18035872 | Estimated error at iter 40: 0.25437638 | Estimated error at iter 50: 0.17273643 | Estimated error at iter 60: 0.24986831 | Estimated error at iter 70: 0.11137262 | Estimated error at iter 80: 0.04749100 | Estimated error at iter 90: 0.06595277 | Estimated error at iter 100: 0.04581439 | Estimated error at iter 110: 0.01571790 | Estimated error at iter 120: 0.02792683 | Estimated error at iter 130: 0.01631548 | Estimated error at iter 140: 0.00586219 | Estimated error at iter 150: 0.00337093 | Estimated error at iter 160: 0.00297154 ! => CONVERGED at iter 170 with error= 0.00007632 |------------------------------------------------------------- ! k-point # 37: ( 0.6250, 0.3750, 0.1250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411238E+00 | Estimated error at iter 10: 1.00126686 | Estimated error at iter 20: 0.32783259 | Estimated error at iter 30: 0.36124054 | Estimated error at iter 40: 0.14545661 | Estimated error at iter 50: 0.15207715 | Estimated error at iter 60: 0.13623764 | Estimated error at iter 70: 0.04831103 | Estimated error at iter 80: 0.09456075 | Estimated error at iter 90: 0.11288993 | Estimated error at iter 100: 0.05042268 | Estimated error at iter 110: 0.02291275 | Estimated error at iter 120: 0.02519233 | Estimated error at iter 130: 0.00973800 | Estimated error at iter 140: 0.01263868 | Estimated error at iter 150: 0.00525510 | Estimated error at iter 160: 0.00734394 | Estimated error at iter 170: 0.00276757 | Estimated error at iter 180: 0.00228455 | Estimated error at iter 190: 0.00257882 ! => CONVERGED at iter 200 with error= 0.00018540 |------------------------------------------------------------- ! k-point # 38: ( 0.6250, 0.3750, 0.3750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411279E+00 | Estimated error at iter 10: 1.00127694 | Estimated error at iter 20: 0.47157252 | Estimated error at iter 30: 0.36895267 | Estimated error at iter 40: 0.20762608 | Estimated error at iter 50: 0.03239795 | Estimated error at iter 60: 0.10625964 | Estimated error at iter 70: 0.08659383 | Estimated error at iter 80: 0.03003505 | Estimated error at iter 90: 0.04279739 | Estimated error at iter 100: 0.00982961 | Estimated error at iter 110: 0.00858121 | Estimated error at iter 120: 0.00127602 | Estimated error at iter 130: 0.00148942 ! => CONVERGED at iter 140 with error= 0.00072482 |------------------------------------------------------------- ! k-point # 39: ( 0.6250, 0.3750, 0.6250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411279E+00 | Estimated error at iter 10: 1.00127694 | Estimated error at iter 20: 0.47157252 | Estimated error at iter 30: 0.36895267 | Estimated error at iter 40: 0.20762608 | Estimated error at iter 50: 0.03239795 | Estimated error at iter 60: 0.10625964 | Estimated error at iter 70: 0.08659383 | Estimated error at iter 80: 0.03003505 | Estimated error at iter 90: 0.04279739 | Estimated error at iter 100: 0.00982961 | Estimated error at iter 110: 0.00858121 | Estimated error at iter 120: 0.00127602 | Estimated error at iter 130: 0.00148998 ! => CONVERGED at iter 140 with error= 0.00070471 |------------------------------------------------------------- ! k-point # 40: ( 0.6250, 0.3750, 0.8750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411238E+00 | Estimated error at iter 10: 1.00126686 | Estimated error at iter 20: 0.32783259 | Estimated error at iter 30: 0.36124054 | Estimated error at iter 40: 0.14545661 | Estimated error at iter 50: 0.15207715 | Estimated error at iter 60: 0.13623764 | Estimated error at iter 70: 0.04831103 | Estimated error at iter 80: 0.09456075 | Estimated error at iter 90: 0.11288993 | Estimated error at iter 100: 0.05042268 | Estimated error at iter 110: 0.02291275 | Estimated error at iter 120: 0.02519233 | Estimated error at iter 130: 0.00973800 | Estimated error at iter 140: 0.01263868 | Estimated error at iter 150: 0.00525489 | Estimated error at iter 160: 0.00723998 | Estimated error at iter 170: 0.00273923 | Estimated error at iter 180: 0.00246257 | Estimated error at iter 190: 0.00257390 ! => CONVERGED at iter 200 with error= 0.00035668 |------------------------------------------------------------- ! k-point # 41: ( 0.6250, 0.6250, 0.1250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411238E+00 | Estimated error at iter 10: 1.00126686 | Estimated error at iter 20: 0.32783259 | Estimated error at iter 30: 0.36124054 | Estimated error at iter 40: 0.14545661 | Estimated error at iter 50: 0.15207715 | Estimated error at iter 60: 0.13623764 | Estimated error at iter 70: 0.04831103 | Estimated error at iter 80: 0.09456075 | Estimated error at iter 90: 0.11288993 | Estimated error at iter 100: 0.05042268 | Estimated error at iter 110: 0.02291275 | Estimated error at iter 120: 0.02519233 | Estimated error at iter 130: 0.00973800 | Estimated error at iter 140: 0.01263867 | Estimated error at iter 150: 0.00525463 | Estimated error at iter 160: 0.00713776 | Estimated error at iter 170: 0.00280955 | Estimated error at iter 180: 0.00287229 | Estimated error at iter 190: 0.00259286 ! => CONVERGED at iter 200 with error= 0.00005002 |------------------------------------------------------------- ! k-point # 42: ( 0.6250, 0.6250, 0.3750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411279E+00 | Estimated error at iter 10: 1.00127694 | Estimated error at iter 20: 0.47157252 | Estimated error at iter 30: 0.36895267 | Estimated error at iter 40: 0.20762608 | Estimated error at iter 50: 0.03239795 | Estimated error at iter 60: 0.10625964 | Estimated error at iter 70: 0.08659383 | Estimated error at iter 80: 0.03003505 | Estimated error at iter 90: 0.04279739 | Estimated error at iter 100: 0.00982961 | Estimated error at iter 110: 0.00858121 | Estimated error at iter 120: 0.00127602 | Estimated error at iter 130: 0.00148959 ! => CONVERGED at iter 140 with error= 0.00072475 |------------------------------------------------------------- ! k-point # 43: ( 0.6250, 0.6250, 0.6250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411279E+00 | Estimated error at iter 10: 1.00127694 | Estimated error at iter 20: 0.47157252 | Estimated error at iter 30: 0.36895267 | Estimated error at iter 40: 0.20762608 | Estimated error at iter 50: 0.03239795 | Estimated error at iter 60: 0.10625964 | Estimated error at iter 70: 0.08659383 | Estimated error at iter 80: 0.03003505 | Estimated error at iter 90: 0.04279739 | Estimated error at iter 100: 0.00982961 | Estimated error at iter 110: 0.00858121 | Estimated error at iter 120: 0.00127602 | Estimated error at iter 130: 0.00148941 ! => CONVERGED at iter 140 with error= 0.00072169 |------------------------------------------------------------- ! k-point # 44: ( 0.6250, 0.6250, 0.8750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411238E+00 | Estimated error at iter 10: 1.00126686 | Estimated error at iter 20: 0.32783259 | Estimated error at iter 30: 0.36124054 | Estimated error at iter 40: 0.14545661 | Estimated error at iter 50: 0.15207715 | Estimated error at iter 60: 0.13623764 | Estimated error at iter 70: 0.04831103 | Estimated error at iter 80: 0.09456075 | Estimated error at iter 90: 0.11288993 | Estimated error at iter 100: 0.05042268 | Estimated error at iter 110: 0.02291275 | Estimated error at iter 120: 0.02519233 | Estimated error at iter 130: 0.00973800 | Estimated error at iter 140: 0.01263868 | Estimated error at iter 150: 0.00525476 | Estimated error at iter 160: 0.00718187 | Estimated error at iter 170: 0.00275089 | Estimated error at iter 180: 0.00263590 | Estimated error at iter 190: 0.00258319 ! => CONVERGED at iter 200 with error= 0.00006896 |------------------------------------------------------------- ! k-point # 45: ( 0.6250, 0.8750, 0.1250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411276E+00 | Estimated error at iter 10: 1.00126765 | Estimated error at iter 20: 0.41081254 | Estimated error at iter 30: 0.18035872 | Estimated error at iter 40: 0.25437638 | Estimated error at iter 50: 0.17273643 | Estimated error at iter 60: 0.24986831 | Estimated error at iter 70: 0.11137262 | Estimated error at iter 80: 0.04749100 | Estimated error at iter 90: 0.06595277 | Estimated error at iter 100: 0.04581439 | Estimated error at iter 110: 0.01571790 | Estimated error at iter 120: 0.02792689 | Estimated error at iter 130: 0.01664016 | Estimated error at iter 140: 0.00782708 | Estimated error at iter 150: 0.00384419 | Estimated error at iter 160: 0.00302606 ! => CONVERGED at iter 170 with error= 0.00007725 |------------------------------------------------------------- ! k-point # 46: ( 0.6250, 0.8750, 0.3750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411238E+00 | Estimated error at iter 10: 1.00126686 | Estimated error at iter 20: 0.32783259 | Estimated error at iter 30: 0.36124054 | Estimated error at iter 40: 0.14545661 | Estimated error at iter 50: 0.15207715 | Estimated error at iter 60: 0.13623764 | Estimated error at iter 70: 0.04831103 | Estimated error at iter 80: 0.09456075 | Estimated error at iter 90: 0.11288993 | Estimated error at iter 100: 0.05042268 | Estimated error at iter 110: 0.02291275 | Estimated error at iter 120: 0.02519233 | Estimated error at iter 130: 0.00973800 | Estimated error at iter 140: 0.01263867 | Estimated error at iter 150: 0.00525466 | Estimated error at iter 160: 0.00714727 | Estimated error at iter 170: 0.00279203 | Estimated error at iter 180: 0.00280121 | Estimated error at iter 190: 0.00257699 ! => CONVERGED at iter 200 with error= 0.00018289 |------------------------------------------------------------- ! k-point # 47: ( 0.6250, 0.8750, 0.6250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411238E+00 | Estimated error at iter 10: 1.00126686 | Estimated error at iter 20: 0.32783259 | Estimated error at iter 30: 0.36124054 | Estimated error at iter 40: 0.14545661 | Estimated error at iter 50: 0.15207715 | Estimated error at iter 60: 0.13623764 | Estimated error at iter 70: 0.04831103 | Estimated error at iter 80: 0.09456075 | Estimated error at iter 90: 0.11288993 | Estimated error at iter 100: 0.05042268 | Estimated error at iter 110: 0.02291275 | Estimated error at iter 120: 0.02519233 | Estimated error at iter 130: 0.00973800 | Estimated error at iter 140: 0.01263868 | Estimated error at iter 150: 0.00525516 | Estimated error at iter 160: 0.00737077 | Estimated error at iter 170: 0.00277820 | Estimated error at iter 180: 0.00225120 | Estimated error at iter 190: 0.00259112 ! => CONVERGED at iter 200 with error= 0.00041949 |------------------------------------------------------------- ! k-point # 48: ( 0.6250, 0.8750, 0.8750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411276E+00 | Estimated error at iter 10: 1.00126765 | Estimated error at iter 20: 0.41081254 | Estimated error at iter 30: 0.18035872 | Estimated error at iter 40: 0.25437638 | Estimated error at iter 50: 0.17273643 | Estimated error at iter 60: 0.24986831 | Estimated error at iter 70: 0.11137262 | Estimated error at iter 80: 0.04749100 | Estimated error at iter 90: 0.06595277 | Estimated error at iter 100: 0.04581439 | Estimated error at iter 110: 0.01571790 | Estimated error at iter 120: 0.02792685 | Estimated error at iter 130: 0.01661371 | Estimated error at iter 140: 0.00649148 | Estimated error at iter 150: 0.00342996 | Estimated error at iter 160: 0.00296791 ! => CONVERGED at iter 170 with error= 0.00008668 |------------------------------------------------------------- ! k-point # 49: ( 0.8750, 0.1250, 0.1250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411325E+00 | Estimated error at iter 10: 1.00133034 | Estimated error at iter 20: 0.35179657 | Estimated error at iter 30: 0.20162412 | Estimated error at iter 40: 0.26002509 | Estimated error at iter 50: 0.33840527 | Estimated error at iter 60: 0.05548606 | Estimated error at iter 70: 0.06989578 | Estimated error at iter 80: 0.07986895 | Estimated error at iter 90: 0.04553236 | Estimated error at iter 100: 0.02278528 | Estimated error at iter 110: 0.01024549 ! => CONVERGED at iter 120 with error= 0.00037458 |------------------------------------------------------------- ! k-point # 50: ( 0.8750, 0.1250, 0.3750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411310E+00 | Estimated error at iter 10: 1.00131271 | Estimated error at iter 20: 0.45017219 | Estimated error at iter 30: 0.17583616 | Estimated error at iter 40: 0.11221917 | Estimated error at iter 50: 0.15452155 | Estimated error at iter 60: 0.05433769 | Estimated error at iter 70: 0.14142516 | Estimated error at iter 80: 0.12161658 | Estimated error at iter 90: 0.08589034 | Estimated error at iter 100: 0.04456609 | Estimated error at iter 110: 0.06627406 | Estimated error at iter 120: 0.01263441 | Estimated error at iter 130: 0.02404821 | Estimated error at iter 140: 0.01970245 | Estimated error at iter 150: 0.01521263 | Estimated error at iter 160: 0.00963844 | Estimated error at iter 170: 0.00669967 | Estimated error at iter 180: 0.00500841 | Estimated error at iter 190: 0.00430916 | Estimated error at iter 200: 0.00285630 | Estimated error at iter 210: 0.00109911 | Estimated error at iter 220: 0.00101713 ! => CONVERGED at iter 230 with error= 0.00066001 |------------------------------------------------------------- ! k-point # 51: ( 0.8750, 0.1250, 0.6250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411310E+00 | Estimated error at iter 10: 1.00131271 | Estimated error at iter 20: 0.45017219 | Estimated error at iter 30: 0.17583616 | Estimated error at iter 40: 0.11221917 | Estimated error at iter 50: 0.15452155 | Estimated error at iter 60: 0.05433769 | Estimated error at iter 70: 0.14142516 | Estimated error at iter 80: 0.12161658 | Estimated error at iter 90: 0.08589034 | Estimated error at iter 100: 0.04456609 | Estimated error at iter 110: 0.06627406 | Estimated error at iter 120: 0.01263441 | Estimated error at iter 130: 0.02404821 | Estimated error at iter 140: 0.01970243 | Estimated error at iter 150: 0.01520666 | Estimated error at iter 160: 0.00984111 | Estimated error at iter 170: 0.00684248 | Estimated error at iter 180: 0.00514332 | Estimated error at iter 190: 0.00480522 | Estimated error at iter 200: 0.00250529 | Estimated error at iter 210: 0.00108649 | Estimated error at iter 220: 0.00121836 ! => CONVERGED at iter 230 with error= 0.00048624 |------------------------------------------------------------- ! k-point # 52: ( 0.8750, 0.1250, 0.8750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411325E+00 | Estimated error at iter 10: 1.00133034 | Estimated error at iter 20: 0.35179657 | Estimated error at iter 30: 0.20162412 | Estimated error at iter 40: 0.26002509 | Estimated error at iter 50: 0.33840527 | Estimated error at iter 60: 0.05548606 | Estimated error at iter 70: 0.06989578 | Estimated error at iter 80: 0.07986895 | Estimated error at iter 90: 0.04553236 | Estimated error at iter 100: 0.02278528 | Estimated error at iter 110: 0.01024549 ! => CONVERGED at iter 120 with error= 0.00037418 |------------------------------------------------------------- ! k-point # 53: ( 0.8750, 0.3750, 0.1250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411310E+00 | Estimated error at iter 10: 1.00131271 | Estimated error at iter 20: 0.45017219 | Estimated error at iter 30: 0.17583616 | Estimated error at iter 40: 0.11221917 | Estimated error at iter 50: 0.15452155 | Estimated error at iter 60: 0.05433769 | Estimated error at iter 70: 0.14142516 | Estimated error at iter 80: 0.12161658 | Estimated error at iter 90: 0.08589034 | Estimated error at iter 100: 0.04456609 | Estimated error at iter 110: 0.06627406 | Estimated error at iter 120: 0.01263441 | Estimated error at iter 130: 0.02404821 | Estimated error at iter 140: 0.01970242 | Estimated error at iter 150: 0.01520461 | Estimated error at iter 160: 0.00905458 | Estimated error at iter 170: 0.00590774 | Estimated error at iter 180: 0.00555172 | Estimated error at iter 190: 0.00493368 | Estimated error at iter 200: 0.00246823 | Estimated error at iter 210: 0.00108447 | Estimated error at iter 220: 0.00106251 ! => CONVERGED at iter 230 with error= 0.00062220 |------------------------------------------------------------- ! k-point # 54: ( 0.8750, 0.3750, 0.3750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411274E+00 | Estimated error at iter 10: 1.00129911 | Estimated error at iter 20: 0.57665966 | Estimated error at iter 30: 0.22043137 | Estimated error at iter 40: 0.28412942 | Estimated error at iter 50: 0.15545719 | Estimated error at iter 60: 0.10357794 | Estimated error at iter 70: 0.16250260 | Estimated error at iter 80: 0.05161009 | Estimated error at iter 90: 0.02904288 | Estimated error at iter 100: 0.01389425 | Estimated error at iter 110: 0.00739533 | Estimated error at iter 120: 0.01643767 | Estimated error at iter 130: 0.00459379 | Estimated error at iter 140: 0.00157665 | Estimated error at iter 150: 0.00108005 ! => CONVERGED at iter 160 with error= 0.00013459 |------------------------------------------------------------- ! k-point # 55: ( 0.8750, 0.3750, 0.6250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411274E+00 | Estimated error at iter 10: 1.00129911 | Estimated error at iter 20: 0.57665966 | Estimated error at iter 30: 0.22043137 | Estimated error at iter 40: 0.28412942 | Estimated error at iter 50: 0.15545719 | Estimated error at iter 60: 0.10357794 | Estimated error at iter 70: 0.16250260 | Estimated error at iter 80: 0.05161009 | Estimated error at iter 90: 0.02904288 | Estimated error at iter 100: 0.01389425 | Estimated error at iter 110: 0.00739533 | Estimated error at iter 120: 0.01643766 | Estimated error at iter 130: 0.00466057 | Estimated error at iter 140: 0.00172343 | Estimated error at iter 150: 0.00100084 ! => CONVERGED at iter 160 with error= 0.00027770 |------------------------------------------------------------- ! k-point # 56: ( 0.8750, 0.3750, 0.8750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411310E+00 | Estimated error at iter 10: 1.00131271 | Estimated error at iter 20: 0.45017219 | Estimated error at iter 30: 0.17583616 | Estimated error at iter 40: 0.11221917 | Estimated error at iter 50: 0.15452155 | Estimated error at iter 60: 0.05433769 | Estimated error at iter 70: 0.14142516 | Estimated error at iter 80: 0.12161658 | Estimated error at iter 90: 0.08589034 | Estimated error at iter 100: 0.04456609 | Estimated error at iter 110: 0.06627406 | Estimated error at iter 120: 0.01263441 | Estimated error at iter 130: 0.02404821 | Estimated error at iter 140: 0.01970248 | Estimated error at iter 150: 0.01522393 | Estimated error at iter 160: 0.01004606 | Estimated error at iter 170: 0.00711776 | Estimated error at iter 180: 0.00499212 | Estimated error at iter 190: 0.00481378 | Estimated error at iter 200: 0.00248197 | Estimated error at iter 210: 0.00111312 | Estimated error at iter 220: 0.00104339 ! => CONVERGED at iter 230 with error= 0.00065623 |------------------------------------------------------------- ! k-point # 57: ( 0.8750, 0.6250, 0.1250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411310E+00 | Estimated error at iter 10: 1.00131271 | Estimated error at iter 20: 0.45017219 | Estimated error at iter 30: 0.17583616 | Estimated error at iter 40: 0.11221917 | Estimated error at iter 50: 0.15452155 | Estimated error at iter 60: 0.05433769 | Estimated error at iter 70: 0.14142516 | Estimated error at iter 80: 0.12161658 | Estimated error at iter 90: 0.08589034 | Estimated error at iter 100: 0.04456609 | Estimated error at iter 110: 0.06627406 | Estimated error at iter 120: 0.01263441 | Estimated error at iter 130: 0.02404821 | Estimated error at iter 140: 0.01970245 | Estimated error at iter 150: 0.01521247 | Estimated error at iter 160: 0.00963716 | Estimated error at iter 170: 0.00669811 | Estimated error at iter 180: 0.00500526 | Estimated error at iter 190: 0.00478743 | Estimated error at iter 200: 0.00338091 | Estimated error at iter 210: 0.00111421 | Estimated error at iter 220: 0.00133720 ! => CONVERGED at iter 230 with error= 0.00060216 |------------------------------------------------------------- ! k-point # 58: ( 0.8750, 0.6250, 0.3750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411274E+00 | Estimated error at iter 10: 1.00129911 | Estimated error at iter 20: 0.57665966 | Estimated error at iter 30: 0.22043137 | Estimated error at iter 40: 0.28412942 | Estimated error at iter 50: 0.15545719 | Estimated error at iter 60: 0.10357794 | Estimated error at iter 70: 0.16250260 | Estimated error at iter 80: 0.05161009 | Estimated error at iter 90: 0.02904288 | Estimated error at iter 100: 0.01389425 | Estimated error at iter 110: 0.00739533 | Estimated error at iter 120: 0.01643767 | Estimated error at iter 130: 0.00456544 | Estimated error at iter 140: 0.00156239 | Estimated error at iter 150: 0.00113138 ! => CONVERGED at iter 160 with error= 0.00009966 |------------------------------------------------------------- ! k-point # 59: ( 0.8750, 0.6250, 0.6250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411274E+00 | Estimated error at iter 10: 1.00129911 | Estimated error at iter 20: 0.57665966 | Estimated error at iter 30: 0.22043137 | Estimated error at iter 40: 0.28412942 | Estimated error at iter 50: 0.15545719 | Estimated error at iter 60: 0.10357794 | Estimated error at iter 70: 0.16250260 | Estimated error at iter 80: 0.05161009 | Estimated error at iter 90: 0.02904288 | Estimated error at iter 100: 0.01389425 | Estimated error at iter 110: 0.00739533 | Estimated error at iter 120: 0.01643766 | Estimated error at iter 130: 0.00468318 | Estimated error at iter 140: 0.00251191 | Estimated error at iter 150: 0.00161307 ! => CONVERGED at iter 160 with error= 0.00012431 |------------------------------------------------------------- ! k-point # 60: ( 0.8750, 0.6250, 0.8750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411310E+00 | Estimated error at iter 10: 1.00131271 | Estimated error at iter 20: 0.45017219 | Estimated error at iter 30: 0.17583616 | Estimated error at iter 40: 0.11221917 | Estimated error at iter 50: 0.15452155 | Estimated error at iter 60: 0.05433769 | Estimated error at iter 70: 0.14142516 | Estimated error at iter 80: 0.12161658 | Estimated error at iter 90: 0.08589034 | Estimated error at iter 100: 0.04456609 | Estimated error at iter 110: 0.06627406 | Estimated error at iter 120: 0.01263441 | Estimated error at iter 130: 0.02404821 | Estimated error at iter 140: 0.01970242 | Estimated error at iter 150: 0.01520465 | Estimated error at iter 160: 0.00911935 | Estimated error at iter 170: 0.00595800 | Estimated error at iter 180: 0.00558282 | Estimated error at iter 190: 0.00494749 | Estimated error at iter 200: 0.00244626 | Estimated error at iter 210: 0.00110575 | Estimated error at iter 220: 0.00136494 ! => CONVERGED at iter 230 with error= 0.00069651 |------------------------------------------------------------- ! k-point # 61: ( 0.8750, 0.8750, 0.1250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411325E+00 | Estimated error at iter 10: 1.00133034 | Estimated error at iter 20: 0.35179657 | Estimated error at iter 30: 0.20162412 | Estimated error at iter 40: 0.26002509 | Estimated error at iter 50: 0.33840527 | Estimated error at iter 60: 0.05548606 | Estimated error at iter 70: 0.06989578 | Estimated error at iter 80: 0.07986895 | Estimated error at iter 90: 0.04553236 | Estimated error at iter 100: 0.02278528 | Estimated error at iter 110: 0.01024549 ! => CONVERGED at iter 120 with error= 0.00037790 |------------------------------------------------------------- ! k-point # 62: ( 0.8750, 0.8750, 0.3750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411310E+00 | Estimated error at iter 10: 1.00131271 | Estimated error at iter 20: 0.45017219 | Estimated error at iter 30: 0.17583616 | Estimated error at iter 40: 0.11221917 | Estimated error at iter 50: 0.15452155 | Estimated error at iter 60: 0.05433769 | Estimated error at iter 70: 0.14142516 | Estimated error at iter 80: 0.12161658 | Estimated error at iter 90: 0.08589034 | Estimated error at iter 100: 0.04456609 | Estimated error at iter 110: 0.06627406 | Estimated error at iter 120: 0.01263441 | Estimated error at iter 130: 0.02404821 | Estimated error at iter 140: 0.01970246 | Estimated error at iter 150: 0.01521674 | Estimated error at iter 160: 0.00975651 | Estimated error at iter 170: 0.00681393 | Estimated error at iter 180: 0.00505764 | Estimated error at iter 190: 0.00495813 | Estimated error at iter 200: 0.00244822 | Estimated error at iter 210: 0.00109820 | Estimated error at iter 220: 0.00133479 ! => CONVERGED at iter 230 with error= 0.00043414 |------------------------------------------------------------- ! k-point # 63: ( 0.8750, 0.8750, 0.6250), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411310E+00 | Estimated error at iter 10: 1.00131271 | Estimated error at iter 20: 0.45017219 | Estimated error at iter 30: 0.17583616 | Estimated error at iter 40: 0.11221917 | Estimated error at iter 50: 0.15452155 | Estimated error at iter 60: 0.05433769 | Estimated error at iter 70: 0.14142516 | Estimated error at iter 80: 0.12161658 | Estimated error at iter 90: 0.08589034 | Estimated error at iter 100: 0.04456609 | Estimated error at iter 110: 0.06627406 | Estimated error at iter 120: 0.01263441 | Estimated error at iter 130: 0.02404821 | Estimated error at iter 140: 0.01970242 | Estimated error at iter 150: 0.01520434 | Estimated error at iter 160: 0.00857118 | Estimated error at iter 170: 0.00660664 | Estimated error at iter 180: 0.00485555 | Estimated error at iter 190: 0.00474507 | Estimated error at iter 200: 0.00252097 | Estimated error at iter 210: 0.00110609 | Estimated error at iter 220: 0.00128088 ! => CONVERGED at iter 230 with error= 0.00044853 |------------------------------------------------------------- ! k-point # 64: ( 0.8750, 0.8750, 0.8750), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411325E+00 | Estimated error at iter 10: 1.00133034 | Estimated error at iter 20: 0.35179657 | Estimated error at iter 30: 0.20162412 | Estimated error at iter 40: 0.26002509 | Estimated error at iter 50: 0.33840527 | Estimated error at iter 60: 0.05548606 | Estimated error at iter 70: 0.06989578 | Estimated error at iter 80: 0.07986895 | Estimated error at iter 90: 0.04553236 | Estimated error at iter 100: 0.02278528 | Estimated error at iter 110: 0.01024549 ! => CONVERGED at iter 120 with error= 0.00037645 Results of STEP 1 successfully written in x_save_file x_save_file name: -> diamondh.xspectra.sav x_save_file version: 2 ... End STEP 1 ... ... Begin STEP 2 ... The spectrum is calculated using the following parameters: energy-zero of the spectrum [eV]: 12.7945 the occupied states are cut xemin [eV]: -10.00 xemax [eV]: 30.00 xnepoint: 1000 constant broadening parameter [eV]: 0.800 Core level energy [eV]: -284.2 (from electron binding energy of neutral atoms in X-ray data booklet) Cross-section successfully written in xanes.dat ... End STEP 2 ... xanes : 32.08s CPU 32.33s WALL ( 1 calls) ------------------------------------------------------------------------- END JOB XSpectra -------------------------------------------------------------------------