Program XSpectra v.5.3.0 (svn rev. 11974) starts on 23Apr2016 at 0: 5:55 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 ------------------------------------------------------------------------- __ ____ _ \ \/ / _\_ __ ___ ___| |_ _ __ __ _ \ /\ \| '_ \ / _ \/ __| __| \__/ _\ | / \_\ \ |_) | __/ (__| |_| | | (_| | /_/\_\__/ .__/ \___|\___|\__|_| \__,_| |_| 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]: 40.00 xnepoint: 1000 energy zero automatically set to the Fermi level Fermi level determined from SCF save directory (grapheneh.gipaw.5x5.40.8.-6.8.024.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 WARNING: variable ef_r is obsolete ------------------------------------------------------------------------- Reading SCF save directory: grapheneh.gipaw.5x5.40.8.-6.8.024.save ------------------------------------------------------------------------- Reading data from directory: tmp/grapheneh.gipaw.5x5.40.8.-6.8.024.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 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 139 123 33 7501 6274 861 Max 140 124 35 7504 6296 863 Sum 8937 7929 2119 480161 402221 55173 the Fermi energy is -2.5273 ev ------------------------------------------------------------------------- Getting the Fermi energy ------------------------------------------------------------------------- From SCF save directory: ef [eV]: -2.5273 -> 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 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 139 123 33 7501 6272 879 Max 140 124 34 7504 6298 884 Sum 8937 7929 2143 480161 402221 56337 bravais-lattice index = 0 lattice parameter (alat) = 26.3714 a.u. unit-cell volume = 11770.9271 (a.u.)^3 number of atoms/cell = 50 number of atomic types = 2 number of electrons = 200.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 180.0000 Ry Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 26.371408 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) = ( 0.849921 0.526910 0.000000 ) a(2) = ( 0.849921 -0.526910 0.000000 ) a(3) = ( 0.000000 0.000000 0.716581 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.588290 0.948928 -0.000000 ) b(2) = ( 0.588290 -0.948928 -0.000000 ) b(3) = ( -0.000000 -0.000000 1.395515 ) PseudoPot. # 1 for C read from file: pseudopotentials/C.star1s-pbe-mt_gipaw.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: pseudopotentials/C.pbe-mt_gipaw.UPF MD5 check sum: 5ac2f21f2c440b14befe521540822c15 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 12.01070 C ( 1.00) C 4.00 12.01070 C ( 1.00) 4 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) = ( 0.1018578 0.0000000 0.0000000 ) 3 C tau( 3) = ( 0.1699842 0.1053820 0.0000000 ) 4 C tau( 4) = ( 0.2718419 0.1053820 0.0000000 ) 5 C tau( 5) = ( 0.1699842 -0.1053820 0.0000000 ) 6 C tau( 6) = ( 0.2718419 -0.1053820 0.0000000 ) 7 C tau( 7) = ( 0.3399684 0.2107641 0.0000000 ) 8 C tau( 8) = ( 0.4418261 0.2107641 0.0000000 ) 9 C tau( 9) = ( 0.3399684 0.0000000 0.0000000 ) 10 C tau( 10) = ( 0.4418261 0.0000000 0.0000000 ) 11 C tau( 11) = ( 0.3399684 -0.2107641 0.0000000 ) 12 C tau( 12) = ( 0.4418261 -0.2107641 0.0000000 ) 13 C tau( 13) = ( 0.5099526 0.3161461 0.0000000 ) 14 C tau( 14) = ( 0.6118103 0.3161461 0.0000000 ) 15 C tau( 15) = ( 0.5099526 0.1053820 0.0000000 ) 16 C tau( 16) = ( 0.6118103 0.1053820 0.0000000 ) 17 C tau( 17) = ( 0.5099526 -0.1053820 0.0000000 ) 18 C tau( 18) = ( 0.6118103 -0.1053820 0.0000000 ) 19 C tau( 19) = ( 0.5099526 -0.3161461 0.0000000 ) 20 C tau( 20) = ( 0.6118103 -0.3161461 0.0000000 ) 21 C tau( 21) = ( 0.6799367 0.4215282 0.0000000 ) 22 C tau( 22) = ( 0.7817945 0.4215282 0.0000000 ) 23 C tau( 23) = ( 0.6799367 0.2107641 0.0000000 ) 24 C tau( 24) = ( 0.7817945 0.2107641 0.0000000 ) 25 C tau( 25) = ( 0.6799367 0.0000000 0.0000000 ) 26 C tau( 26) = ( 0.7817945 0.0000000 0.0000000 ) 27 C tau( 27) = ( 0.6799367 -0.2107641 0.0000000 ) 28 C tau( 28) = ( 0.7817945 -0.2107641 0.0000000 ) 29 C tau( 29) = ( 0.6799367 -0.4215282 0.0000000 ) 30 C tau( 30) = ( 0.7817945 -0.4215282 0.0000000 ) 31 C tau( 31) = ( 0.8499209 0.3161461 0.0000000 ) 32 C tau( 32) = ( 0.9517787 0.3161461 0.0000000 ) 33 C tau( 33) = ( 0.8499209 0.1053820 0.0000000 ) 34 C tau( 34) = ( 0.9517787 0.1053820 0.0000000 ) 35 C tau( 35) = ( 0.8499209 -0.1053820 0.0000000 ) 36 C tau( 36) = ( 0.9517787 -0.1053820 0.0000000 ) 37 C tau( 37) = ( 0.8499209 -0.3161461 0.0000000 ) 38 C tau( 38) = ( 0.9517787 -0.3161461 0.0000000 ) 39 C tau( 39) = ( 1.0199051 0.2107641 0.0000000 ) 40 C tau( 40) = ( 1.1217629 0.2107641 0.0000000 ) 41 C tau( 41) = ( 1.0199051 0.0000000 0.0000000 ) 42 C tau( 42) = ( 1.1217629 0.0000000 0.0000000 ) 43 C tau( 43) = ( 1.0199051 -0.2107641 0.0000000 ) 44 C tau( 44) = ( 1.1217629 -0.2107641 0.0000000 ) 45 C tau( 45) = ( 1.1898893 0.1053820 0.0000000 ) 46 C tau( 46) = ( 1.2917471 0.1053820 0.0000000 ) 47 C tau( 47) = ( 1.1898893 -0.1053820 0.0000000 ) 48 C tau( 48) = ( 1.2917471 -0.1053820 0.0000000 ) 49 C tau( 49) = ( 1.3598735 0.0000000 0.0000000 ) 50 C tau( 50) = ( 1.4617312 0.0000000 0.0000000 ) number of k points= 64 gaussian smearing, width (Ry)= 0.1000 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0735363 -0.1186160 0.0000000), wk = 0.0312500 k( 3) = ( 0.1470725 -0.2372321 0.0000000), wk = 0.0312500 k( 4) = ( 0.2206088 -0.3558481 0.0000000), wk = 0.0312500 k( 5) = ( 0.2941450 -0.4744641 0.0000000), wk = 0.0312500 k( 6) = ( 0.3676813 -0.5930801 0.0000000), wk = 0.0312500 k( 7) = ( 0.4412175 -0.7116962 0.0000000), wk = 0.0312500 k( 8) = ( 0.5147538 -0.8303122 0.0000000), wk = 0.0312500 k( 9) = ( 0.0735363 0.1186160 0.0000000), wk = 0.0312500 k( 10) = ( 0.1470725 0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2206088 -0.1186160 0.0000000), wk = 0.0312500 k( 12) = ( 0.2941450 -0.2372321 0.0000000), wk = 0.0312500 k( 13) = ( 0.3676813 -0.3558481 0.0000000), wk = 0.0312500 k( 14) = ( 0.4412175 -0.4744641 0.0000000), wk = 0.0312500 k( 15) = ( 0.5147538 -0.5930801 0.0000000), wk = 0.0312500 k( 16) = ( 0.5882900 -0.7116962 0.0000000), wk = 0.0312500 k( 17) = ( 0.1470725 0.2372321 0.0000000), wk = 0.0312500 k( 18) = ( 0.2206088 0.1186160 0.0000000), wk = 0.0312500 k( 19) = ( 0.2941450 0.0000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.3676813 -0.1186160 0.0000000), wk = 0.0312500 k( 21) = ( 0.4412175 -0.2372321 0.0000000), wk = 0.0312500 k( 22) = ( 0.5147538 -0.3558481 0.0000000), wk = 0.0312500 k( 23) = ( 0.5882900 -0.4744641 0.0000000), wk = 0.0312500 k( 24) = ( 0.6618263 -0.5930801 0.0000000), wk = 0.0312500 k( 25) = ( 0.2206088 0.3558481 0.0000000), wk = 0.0312500 k( 26) = ( 0.2941450 0.2372321 0.0000000), wk = 0.0312500 k( 27) = ( 0.3676813 0.1186160 0.0000000), wk = 0.0312500 k( 28) = ( 0.4412175 0.0000000 0.0000000), wk = 0.0312500 k( 29) = ( 0.5147538 -0.1186160 0.0000000), wk = 0.0312500 k( 30) = ( 0.5882900 -0.2372321 0.0000000), wk = 0.0312500 k( 31) = ( 0.6618263 -0.3558481 0.0000000), wk = 0.0312500 k( 32) = ( 0.7353625 -0.4744641 0.0000000), wk = 0.0312500 k( 33) = ( 0.2941450 0.4744641 0.0000000), wk = 0.0312500 k( 34) = ( 0.3676813 0.3558481 0.0000000), wk = 0.0312500 k( 35) = ( 0.4412175 0.2372321 0.0000000), wk = 0.0312500 k( 36) = ( 0.5147538 0.1186160 0.0000000), wk = 0.0312500 k( 37) = ( 0.5882900 0.0000000 0.0000000), wk = 0.0312500 k( 38) = ( 0.6618263 -0.1186160 0.0000000), wk = 0.0312500 k( 39) = ( 0.7353625 -0.2372321 0.0000000), wk = 0.0312500 k( 40) = ( 0.8088988 -0.3558481 0.0000000), wk = 0.0312500 k( 41) = ( 0.3676813 0.5930801 0.0000000), wk = 0.0312500 k( 42) = ( 0.4412175 0.4744641 0.0000000), wk = 0.0312500 k( 43) = ( 0.5147538 0.3558481 0.0000000), wk = 0.0312500 k( 44) = ( 0.5882900 0.2372321 0.0000000), wk = 0.0312500 k( 45) = ( 0.6618263 0.1186160 0.0000000), wk = 0.0312500 k( 46) = ( 0.7353625 0.0000000 0.0000000), wk = 0.0312500 k( 47) = ( 0.8088988 -0.1186160 0.0000000), wk = 0.0312500 k( 48) = ( 0.8824350 -0.2372321 0.0000000), wk = 0.0312500 k( 49) = ( 0.4412175 0.7116962 0.0000000), wk = 0.0312500 k( 50) = ( 0.5147538 0.5930801 0.0000000), wk = 0.0312500 k( 51) = ( 0.5882900 0.4744641 0.0000000), wk = 0.0312500 k( 52) = ( 0.6618263 0.3558481 0.0000000), wk = 0.0312500 k( 53) = ( 0.7353625 0.2372321 0.0000000), wk = 0.0312500 k( 54) = ( 0.8088988 0.1186160 0.0000000), wk = 0.0312500 k( 55) = ( 0.8824350 0.0000000 0.0000000), wk = 0.0312500 k( 56) = ( 0.9559713 -0.1186160 0.0000000), wk = 0.0312500 k( 57) = ( 0.5147538 0.8303122 0.0000000), wk = 0.0312500 k( 58) = ( 0.5882900 0.7116962 0.0000000), wk = 0.0312500 k( 59) = ( 0.6618263 0.5930801 0.0000000), wk = 0.0312500 k( 60) = ( 0.7353625 0.4744641 0.0000000), wk = 0.0312500 k( 61) = ( 0.8088988 0.3558481 0.0000000), wk = 0.0312500 k( 62) = ( 0.8824350 0.2372321 0.0000000), wk = 0.0312500 k( 63) = ( 0.9559713 0.1186160 0.0000000), wk = 0.0312500 k( 64) = ( 1.0295075 0.0000000 0.0000000), wk = 0.0312500 Dense grid: 480161 G-vectors FFT dimensions: ( 120, 120, 81) Smooth grid: 402221 G-vectors FFT dimensions: ( 108, 108, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.46 Mb ( 795, 120) NL pseudopotentials 0.61 Mb ( 795, 50) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.06 Mb ( 7504) G-vector shells 0.03 Mb ( 3822) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.46 Mb ( 795, 120) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 0.09 Mb ( 50, 120) The potential is recalculated from file : tmp/grapheneh.gipaw.5x5.40.8.-6.8.024.save/charge-density.dat Starting wfc are 400 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) 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: ( 0.0000, 0.0000, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411273E+00 | Estimated error at iter 50: 0.99842527 | Estimated error at iter 100: 0.11148495 | Estimated error at iter 150: 0.05721537 | Estimated error at iter 200: 0.01751655 | Estimated error at iter 250: 0.01058852 | Estimated error at iter 300: 0.00597741 | Estimated error at iter 350: 0.00294617 | Estimated error at iter 400: 0.00153536 ! => CONVERGED at iter 450 with error= 0.00064303 |------------------------------------------------------------- ! k-point # 2: ( 0.0735, -0.1186, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411272E+00 | Estimated error at iter 50: 0.99842528 | Estimated error at iter 100: 0.10733508 | Estimated error at iter 150: 0.05072040 | Estimated error at iter 200: 0.01904961 | Estimated error at iter 250: 0.00806654 | Estimated error at iter 300: 0.00614697 | Estimated error at iter 350: 0.00176727 | Estimated error at iter 400: 0.00145447 ! => CONVERGED at iter 450 with error= 0.00067371 |------------------------------------------------------------- ! k-point # 3: ( 0.1471, -0.2372, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411279E+00 | Estimated error at iter 50: 0.99842543 | Estimated error at iter 100: 0.10167538 | Estimated error at iter 150: 0.04081918 | Estimated error at iter 200: 0.01899140 | Estimated error at iter 250: 0.00931494 | Estimated error at iter 300: 0.00508575 | Estimated error at iter 350: 0.00281050 | Estimated error at iter 400: 0.00159615 ! => CONVERGED at iter 450 with error= 0.00059169 |------------------------------------------------------------- ! k-point # 4: ( 0.2206, -0.3558, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411277E+00 | Estimated error at iter 50: 0.99842541 | Estimated error at iter 100: 0.09725460 | Estimated error at iter 150: 0.04603592 | Estimated error at iter 200: 0.02119565 | Estimated error at iter 250: 0.01008690 | Estimated error at iter 300: 0.00474522 | Estimated error at iter 350: 0.00355132 | Estimated error at iter 400: 0.00104737 ! => CONVERGED at iter 450 with error= 0.00076136 |------------------------------------------------------------- ! k-point # 5: ( 0.2941, -0.4745, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411277E+00 | Estimated error at iter 50: 0.99842535 | Estimated error at iter 100: 0.09529769 | Estimated error at iter 150: 0.05348757 | Estimated error at iter 200: 0.02788482 | Estimated error at iter 250: 0.01397689 | Estimated error at iter 300: 0.00399142 | Estimated error at iter 350: 0.00329452 | Estimated error at iter 400: 0.00127039 ! => CONVERGED at iter 450 with error= 0.00089962 |------------------------------------------------------------- ! k-point # 6: ( 0.3677, -0.5931, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411277E+00 | Estimated error at iter 50: 0.99842541 | Estimated error at iter 100: 0.09725460 | Estimated error at iter 150: 0.04603592 | Estimated error at iter 200: 0.02119565 | Estimated error at iter 250: 0.01008690 | Estimated error at iter 300: 0.00474522 | Estimated error at iter 350: 0.00355132 | Estimated error at iter 400: 0.00104509 ! => CONVERGED at iter 450 with error= 0.00076109 |------------------------------------------------------------- ! k-point # 7: ( 0.4412, -0.7117, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411279E+00 | Estimated error at iter 50: 0.99842543 | Estimated error at iter 100: 0.10167538 | Estimated error at iter 150: 0.04081918 | Estimated error at iter 200: 0.01899140 | Estimated error at iter 250: 0.00931494 | Estimated error at iter 300: 0.00508575 | Estimated error at iter 350: 0.00280893 | Estimated error at iter 400: 0.00159042 ! => CONVERGED at iter 450 with error= 0.00060140 |------------------------------------------------------------- ! k-point # 8: ( 0.5148, -0.8303, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411272E+00 | Estimated error at iter 50: 0.99842528 | Estimated error at iter 100: 0.10733508 | Estimated error at iter 150: 0.05072040 | Estimated error at iter 200: 0.01904961 | Estimated error at iter 250: 0.00806654 | Estimated error at iter 300: 0.00614697 | Estimated error at iter 350: 0.00182230 | Estimated error at iter 400: 0.00148395 ! => CONVERGED at iter 450 with error= 0.00067366 |------------------------------------------------------------- ! k-point # 9: ( 0.0735, 0.1186, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411273E+00 | Estimated error at iter 50: 0.99842514 | Estimated error at iter 100: 0.10511570 | Estimated error at iter 150: 0.05477517 | Estimated error at iter 200: 0.01625018 | Estimated error at iter 250: 0.00887177 | Estimated error at iter 300: 0.00681478 | Estimated error at iter 350: 0.00170743 | Estimated error at iter 400: 0.00139538 ! => CONVERGED at iter 450 with error= 0.00064202 |------------------------------------------------------------- ! k-point # 10: ( 0.1471, 0.0000, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411278E+00 | Estimated error at iter 50: 0.99842506 | Estimated error at iter 100: 0.10707876 | Estimated error at iter 150: 0.05327562 | Estimated error at iter 200: 0.01721040 | Estimated error at iter 250: 0.00759192 | Estimated error at iter 300: 0.00746933 | Estimated error at iter 350: 0.00193547 | Estimated error at iter 400: 0.00177403 ! => CONVERGED at iter 450 with error= 0.00053977 |------------------------------------------------------------- ! k-point # 11: ( 0.2206, -0.1186, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411278E+00 | Estimated error at iter 50: 0.99842505 | Estimated error at iter 100: 0.10212542 | Estimated error at iter 150: 0.04489884 | Estimated error at iter 200: 0.01673910 | Estimated error at iter 250: 0.00678009 | Estimated error at iter 300: 0.00429163 | Estimated error at iter 350: 0.00223383 | Estimated error at iter 400: 0.00139661 ! => CONVERGED at iter 450 with error= 0.00072499 |------------------------------------------------------------- ! k-point # 12: ( 0.2941, -0.2372, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411278E+00 | Estimated error at iter 50: 0.99842506 | Estimated error at iter 100: 0.09521839 | Estimated error at iter 150: 0.04009468 | Estimated error at iter 200: 0.01807917 | Estimated error at iter 250: 0.00824292 | Estimated error at iter 300: 0.00340811 | Estimated error at iter 350: 0.00294737 ! => CONVERGED at iter 400 with error= 0.00093926 |------------------------------------------------------------- ! k-point # 13: ( 0.3677, -0.3558, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411277E+00 | Estimated error at iter 50: 0.99842515 | Estimated error at iter 100: 0.09267423 | Estimated error at iter 150: 0.04510052 | Estimated error at iter 200: 0.02056498 | Estimated error at iter 250: 0.00984626 | Estimated error at iter 300: 0.00410169 | Estimated error at iter 350: 0.00238679 | Estimated error at iter 400: 0.00114854 ! => CONVERGED at iter 450 with error= 0.00069815 |------------------------------------------------------------- ! k-point # 14: ( 0.4412, -0.4745, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411276E+00 | Estimated error at iter 50: 0.99842526 | Estimated error at iter 100: 0.09577808 | Estimated error at iter 150: 0.05014259 | Estimated error at iter 200: 0.01930899 | Estimated error at iter 250: 0.01025535 | Estimated error at iter 300: 0.00341541 | Estimated error at iter 350: 0.00183291 | Estimated error at iter 400: 0.00115508 ! => CONVERGED at iter 450 with error= 0.00047323 |------------------------------------------------------------- ! k-point # 15: ( 0.5148, -0.5931, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411275E+00 | Estimated error at iter 50: 0.99842519 | Estimated error at iter 100: 0.09657574 | Estimated error at iter 150: 0.04580064 | Estimated error at iter 200: 0.01638394 | Estimated error at iter 250: 0.00798055 | Estimated error at iter 300: 0.00391814 | Estimated error at iter 350: 0.00253544 | Estimated error at iter 400: 0.00128117 ! => CONVERGED at iter 450 with error= 0.00065466 |------------------------------------------------------------- ! k-point # 16: ( 0.5883, -0.7117, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411276E+00 | Estimated error at iter 50: 0.99842512 | Estimated error at iter 100: 0.09878685 | Estimated error at iter 150: 0.04766350 | Estimated error at iter 200: 0.01989387 | Estimated error at iter 250: 0.00956424 | Estimated error at iter 300: 0.00452865 | Estimated error at iter 350: 0.00242515 | Estimated error at iter 400: 0.00139722 ! => CONVERGED at iter 450 with error= 0.00084488 |------------------------------------------------------------- ! k-point # 17: ( 0.1471, 0.2372, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411274E+00 | Estimated error at iter 50: 0.99842508 | Estimated error at iter 100: 0.10277121 | Estimated error at iter 150: 0.04795843 | Estimated error at iter 200: 0.01852274 | Estimated error at iter 250: 0.00883296 | Estimated error at iter 300: 0.00464304 | Estimated error at iter 350: 0.00194838 | Estimated error at iter 400: 0.00162562 ! => CONVERGED at iter 450 with error= 0.00064563 |------------------------------------------------------------- ! k-point # 18: ( 0.2206, 0.1186, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411273E+00 | Estimated error at iter 50: 0.99842493 | Estimated error at iter 100: 0.10340017 | Estimated error at iter 150: 0.05370117 | Estimated error at iter 200: 0.01889720 | Estimated error at iter 250: 0.00997118 | Estimated error at iter 300: 0.00729855 | Estimated error at iter 350: 0.00224726 | Estimated error at iter 400: 0.00164015 ! => CONVERGED at iter 450 with error= 0.00057114 |------------------------------------------------------------- ! k-point # 19: ( 0.2941, 0.0000, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411270E+00 | Estimated error at iter 50: 0.99842483 | Estimated error at iter 100: 0.10147680 | Estimated error at iter 150: 0.05377941 | Estimated error at iter 200: 0.01886571 | Estimated error at iter 250: 0.01124265 | Estimated error at iter 300: 0.00722249 | Estimated error at iter 350: 0.00325259 | Estimated error at iter 400: 0.00250199 ! => CONVERGED at iter 450 with error= 0.00053602 |------------------------------------------------------------- ! k-point # 20: ( 0.3677, -0.1186, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411272E+00 | Estimated error at iter 50: 0.99842484 | Estimated error at iter 100: 0.09846088 | Estimated error at iter 150: 0.04955578 | Estimated error at iter 200: 0.01700778 | Estimated error at iter 250: 0.00976577 | Estimated error at iter 300: 0.00473176 | Estimated error at iter 350: 0.00291646 | Estimated error at iter 400: 0.00132722 ! => CONVERGED at iter 450 with error= 0.00052458 |------------------------------------------------------------- ! k-point # 21: ( 0.4412, -0.2372, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411269E+00 | Estimated error at iter 50: 0.99842483 | Estimated error at iter 100: 0.09396670 | Estimated error at iter 150: 0.04371292 | Estimated error at iter 200: 0.01825316 | Estimated error at iter 250: 0.01160101 | Estimated error at iter 300: 0.00488360 | Estimated error at iter 350: 0.00222674 | Estimated error at iter 400: 0.00107555 ! => CONVERGED at iter 450 with error= 0.00063800 |------------------------------------------------------------- ! k-point # 22: ( 0.5148, -0.3558, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411268E+00 | Estimated error at iter 50: 0.99842500 | Estimated error at iter 100: 0.09668593 | Estimated error at iter 150: 0.04427673 | Estimated error at iter 200: 0.02060383 | Estimated error at iter 250: 0.00876355 | Estimated error at iter 300: 0.00430958 | Estimated error at iter 350: 0.00166428 | Estimated error at iter 400: 0.00117829 ! => CONVERGED at iter 450 with error= 0.00064494 |------------------------------------------------------------- ! k-point # 23: ( 0.5883, -0.4745, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411270E+00 | Estimated error at iter 50: 0.99842522 | Estimated error at iter 100: 0.10171436 | Estimated error at iter 150: 0.04283774 | Estimated error at iter 200: 0.01967218 | Estimated error at iter 250: 0.00913098 | Estimated error at iter 300: 0.00447253 | Estimated error at iter 350: 0.00181653 | Estimated error at iter 400: 0.00206683 ! => CONVERGED at iter 450 with error= 0.00087283 |------------------------------------------------------------- ! k-point # 24: ( 0.6618, -0.5931, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411273E+00 | Estimated error at iter 50: 0.99842511 | Estimated error at iter 100: 0.10045127 | Estimated error at iter 150: 0.04232524 | Estimated error at iter 200: 0.01838924 | Estimated error at iter 250: 0.00685005 | Estimated error at iter 300: 0.00287297 | Estimated error at iter 350: 0.00245583 | Estimated error at iter 400: 0.00157496 ! => CONVERGED at iter 450 with error= 0.00050342 |------------------------------------------------------------- ! k-point # 25: ( 0.2206, 0.3558, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411270E+00 | Estimated error at iter 50: 0.99842503 | Estimated error at iter 100: 0.10828274 | Estimated error at iter 150: 0.04116068 | Estimated error at iter 200: 0.01983988 | Estimated error at iter 250: 0.00750253 | Estimated error at iter 300: 0.00315481 | Estimated error at iter 350: 0.00367270 | Estimated error at iter 400: 0.00126694 ! => CONVERGED at iter 450 with error= 0.00069434 |------------------------------------------------------------- ! k-point # 26: ( 0.2941, 0.2372, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411268E+00 | Estimated error at iter 50: 0.99842488 | Estimated error at iter 100: 0.10632675 | Estimated error at iter 150: 0.04580789 | Estimated error at iter 200: 0.01840324 | Estimated error at iter 250: 0.00963659 | Estimated error at iter 300: 0.00384441 | Estimated error at iter 350: 0.00246537 | Estimated error at iter 400: 0.00128976 ! => CONVERGED at iter 450 with error= 0.00081657 |------------------------------------------------------------- ! k-point # 27: ( 0.3677, 0.1186, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411269E+00 | Estimated error at iter 50: 0.99842472 | Estimated error at iter 100: 0.10549024 | Estimated error at iter 150: 0.05225439 | Estimated error at iter 200: 0.01623792 | Estimated error at iter 250: 0.01177842 | Estimated error at iter 300: 0.00533567 | Estimated error at iter 350: 0.00273420 | Estimated error at iter 400: 0.00171471 ! => CONVERGED at iter 450 with error= 0.00051776 |------------------------------------------------------------- ! k-point # 28: ( 0.4412, 0.0000, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411263E+00 | Estimated error at iter 50: 0.99842470 | Estimated error at iter 100: 0.10547320 | Estimated error at iter 150: 0.05427833 | Estimated error at iter 200: 0.01791852 | Estimated error at iter 250: 0.00895995 | Estimated error at iter 300: 0.00578191 | Estimated error at iter 350: 0.00271460 | Estimated error at iter 400: 0.00165039 ! => CONVERGED at iter 450 with error= 0.00069853 |------------------------------------------------------------- ! k-point # 29: ( 0.5148, -0.1186, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411263E+00 | Estimated error at iter 50: 0.99842466 | Estimated error at iter 100: 0.10506030 | Estimated error at iter 150: 0.05343045 | Estimated error at iter 200: 0.01801866 | Estimated error at iter 250: 0.00808022 | Estimated error at iter 300: 0.00471219 | Estimated error at iter 350: 0.00347036 | Estimated error at iter 400: 0.00128822 ! => CONVERGED at iter 450 with error= 0.00055205 |------------------------------------------------------------- ! k-point # 30: ( 0.5883, -0.2372, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411265E+00 | Estimated error at iter 50: 0.99842474 | Estimated error at iter 100: 0.10442299 | Estimated error at iter 150: 0.04906000 | Estimated error at iter 200: 0.01901605 | Estimated error at iter 250: 0.01119611 | Estimated error at iter 300: 0.00463461 | Estimated error at iter 350: 0.00255993 | Estimated error at iter 400: 0.00103414 ! => CONVERGED at iter 450 with error= 0.00096994 |------------------------------------------------------------- ! k-point # 31: ( 0.6618, -0.3558, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411265E+00 | Estimated error at iter 50: 0.99842487 | Estimated error at iter 100: 0.10608323 | Estimated error at iter 150: 0.04584564 | Estimated error at iter 200: 0.02329725 | Estimated error at iter 250: 0.00785995 | Estimated error at iter 300: 0.00429082 | Estimated error at iter 350: 0.00268993 | Estimated error at iter 400: 0.00109119 ! => CONVERGED at iter 450 with error= 0.00094768 |------------------------------------------------------------- ! k-point # 32: ( 0.7354, -0.4745, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411270E+00 | Estimated error at iter 50: 0.99842506 | Estimated error at iter 100: 0.10963116 | Estimated error at iter 150: 0.04274547 | Estimated error at iter 200: 0.02046889 | Estimated error at iter 250: 0.00706653 | Estimated error at iter 300: 0.00327480 | Estimated error at iter 350: 0.00290619 | Estimated error at iter 400: 0.00110621 ! => CONVERGED at iter 450 with error= 0.00073774 |------------------------------------------------------------- ! k-point # 33: ( 0.2941, 0.4745, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411269E+00 | Estimated error at iter 50: 0.99842500 | Estimated error at iter 100: 0.11440842 | Estimated error at iter 150: 0.04390985 | Estimated error at iter 200: 0.02304196 | Estimated error at iter 250: 0.01226436 | Estimated error at iter 300: 0.00523156 | Estimated error at iter 350: 0.00341782 | Estimated error at iter 400: 0.00132714 | Estimated error at iter 450: 0.00100810 ! => CONVERGED at iter 500 with error= 0.00044581 |------------------------------------------------------------- ! k-point # 34: ( 0.3677, 0.3558, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411270E+00 | Estimated error at iter 50: 0.99842478 | Estimated error at iter 100: 0.11006692 | Estimated error at iter 150: 0.04186438 | Estimated error at iter 200: 0.02285037 | Estimated error at iter 250: 0.00889885 | Estimated error at iter 300: 0.00361097 | Estimated error at iter 350: 0.00283235 ! => CONVERGED at iter 400 with error= 0.00086265 |------------------------------------------------------------- ! k-point # 35: ( 0.4412, 0.2372, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411268E+00 | Estimated error at iter 50: 0.99842457 | Estimated error at iter 100: 0.10563878 | Estimated error at iter 150: 0.04236924 | Estimated error at iter 200: 0.01728617 | Estimated error at iter 250: 0.00879748 | Estimated error at iter 300: 0.00430964 | Estimated error at iter 350: 0.00279188 | Estimated error at iter 400: 0.00167081 ! => CONVERGED at iter 450 with error= 0.00092980 |------------------------------------------------------------- ! k-point # 36: ( 0.5148, 0.1186, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411265E+00 | Estimated error at iter 50: 0.99842439 | Estimated error at iter 100: 0.10596245 | Estimated error at iter 150: 0.05419603 | Estimated error at iter 200: 0.02141198 | Estimated error at iter 250: 0.00851331 | Estimated error at iter 300: 0.00610663 | Estimated error at iter 350: 0.00313649 | Estimated error at iter 400: 0.00141021 ! => CONVERGED at iter 450 with error= 0.00063169 |------------------------------------------------------------- ! k-point # 37: ( 0.5883, 0.0000, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411268E+00 | Estimated error at iter 50: 0.99842410 | Estimated error at iter 100: 0.10444632 | Estimated error at iter 150: 0.06166586 | Estimated error at iter 200: 0.02754125 | Estimated error at iter 250: 0.01091243 | Estimated error at iter 300: 0.00495090 | Estimated error at iter 350: 0.00250625 ! => CONVERGED at iter 400 with error= 0.00083459 |------------------------------------------------------------- ! k-point # 38: ( 0.6618, -0.1186, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411265E+00 | Estimated error at iter 50: 0.99842439 | Estimated error at iter 100: 0.10596245 | Estimated error at iter 150: 0.05419603 | Estimated error at iter 200: 0.02141198 | Estimated error at iter 250: 0.00851331 | Estimated error at iter 300: 0.00610663 | Estimated error at iter 350: 0.00313838 | Estimated error at iter 400: 0.00143240 ! => CONVERGED at iter 450 with error= 0.00062820 |------------------------------------------------------------- ! k-point # 39: ( 0.7354, -0.2372, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411268E+00 | Estimated error at iter 50: 0.99842457 | Estimated error at iter 100: 0.10563878 | Estimated error at iter 150: 0.04236924 | Estimated error at iter 200: 0.01728617 | Estimated error at iter 250: 0.00879748 | Estimated error at iter 300: 0.00430964 | Estimated error at iter 350: 0.00278666 | Estimated error at iter 400: 0.00166661 ! => CONVERGED at iter 450 with error= 0.00092966 |------------------------------------------------------------- ! k-point # 40: ( 0.8089, -0.3558, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411270E+00 | Estimated error at iter 50: 0.99842478 | Estimated error at iter 100: 0.11006692 | Estimated error at iter 150: 0.04186438 | Estimated error at iter 200: 0.02285037 | Estimated error at iter 250: 0.00889885 | Estimated error at iter 300: 0.00361097 | Estimated error at iter 350: 0.00283247 ! => CONVERGED at iter 400 with error= 0.00086431 |------------------------------------------------------------- ! k-point # 41: ( 0.3677, 0.5931, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411270E+00 | Estimated error at iter 50: 0.99842503 | Estimated error at iter 100: 0.10828274 | Estimated error at iter 150: 0.04116068 | Estimated error at iter 200: 0.01983988 | Estimated error at iter 250: 0.00750253 | Estimated error at iter 300: 0.00315481 | Estimated error at iter 350: 0.00368040 | Estimated error at iter 400: 0.00126606 ! => CONVERGED at iter 450 with error= 0.00069231 |------------------------------------------------------------- ! k-point # 42: ( 0.4412, 0.4745, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411270E+00 | Estimated error at iter 50: 0.99842506 | Estimated error at iter 100: 0.10963116 | Estimated error at iter 150: 0.04274547 | Estimated error at iter 200: 0.02046889 | Estimated error at iter 250: 0.00706653 | Estimated error at iter 300: 0.00327480 | Estimated error at iter 350: 0.00290599 | Estimated error at iter 400: 0.00109420 ! => CONVERGED at iter 450 with error= 0.00073401 |------------------------------------------------------------- ! k-point # 43: ( 0.5148, 0.3558, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411265E+00 | Estimated error at iter 50: 0.99842487 | Estimated error at iter 100: 0.10608323 | Estimated error at iter 150: 0.04584564 | Estimated error at iter 200: 0.02329725 | Estimated error at iter 250: 0.00785995 | Estimated error at iter 300: 0.00429082 | Estimated error at iter 350: 0.00269304 | Estimated error at iter 400: 0.00109377 ! => CONVERGED at iter 450 with error= 0.00094700 |------------------------------------------------------------- ! k-point # 44: ( 0.5883, 0.2372, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411265E+00 | Estimated error at iter 50: 0.99842474 | Estimated error at iter 100: 0.10442299 | Estimated error at iter 150: 0.04906000 | Estimated error at iter 200: 0.01901605 | Estimated error at iter 250: 0.01119611 | Estimated error at iter 300: 0.00463461 | Estimated error at iter 350: 0.00255828 | Estimated error at iter 400: 0.00103327 ! => CONVERGED at iter 450 with error= 0.00096991 |------------------------------------------------------------- ! k-point # 45: ( 0.6618, 0.1186, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411263E+00 | Estimated error at iter 50: 0.99842466 | Estimated error at iter 100: 0.10506030 | Estimated error at iter 150: 0.05343045 | Estimated error at iter 200: 0.01801866 | Estimated error at iter 250: 0.00808022 | Estimated error at iter 300: 0.00471219 | Estimated error at iter 350: 0.00347163 | Estimated error at iter 400: 0.00128863 ! => CONVERGED at iter 450 with error= 0.00055189 |------------------------------------------------------------- ! k-point # 46: ( 0.7354, 0.0000, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411263E+00 | Estimated error at iter 50: 0.99842470 | Estimated error at iter 100: 0.10547320 | Estimated error at iter 150: 0.05427833 | Estimated error at iter 200: 0.01791852 | Estimated error at iter 250: 0.00895995 | Estimated error at iter 300: 0.00578190 | Estimated error at iter 350: 0.00276622 | Estimated error at iter 400: 0.00195491 ! => CONVERGED at iter 450 with error= 0.00069820 |------------------------------------------------------------- ! k-point # 47: ( 0.8089, -0.1186, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411269E+00 | Estimated error at iter 50: 0.99842472 | Estimated error at iter 100: 0.10549024 | Estimated error at iter 150: 0.05225439 | Estimated error at iter 200: 0.01623792 | Estimated error at iter 250: 0.01177842 | Estimated error at iter 300: 0.00533567 | Estimated error at iter 350: 0.00272686 | Estimated error at iter 400: 0.00169574 ! => CONVERGED at iter 450 with error= 0.00051597 |------------------------------------------------------------- ! k-point # 48: ( 0.8824, -0.2372, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411268E+00 | Estimated error at iter 50: 0.99842488 | Estimated error at iter 100: 0.10632675 | Estimated error at iter 150: 0.04580789 | Estimated error at iter 200: 0.01840324 | Estimated error at iter 250: 0.00963659 | Estimated error at iter 300: 0.00384441 | Estimated error at iter 350: 0.00246994 | Estimated error at iter 400: 0.00130268 ! => CONVERGED at iter 450 with error= 0.00081737 |------------------------------------------------------------- ! k-point # 49: ( 0.4412, 0.7117, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411274E+00 | Estimated error at iter 50: 0.99842508 | Estimated error at iter 100: 0.10277121 | Estimated error at iter 150: 0.04795843 | Estimated error at iter 200: 0.01852274 | Estimated error at iter 250: 0.00883296 | Estimated error at iter 300: 0.00464304 | Estimated error at iter 350: 0.00194557 | Estimated error at iter 400: 0.00162609 ! => CONVERGED at iter 450 with error= 0.00064953 |------------------------------------------------------------- ! k-point # 50: ( 0.5148, 0.5931, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411273E+00 | Estimated error at iter 50: 0.99842511 | Estimated error at iter 100: 0.10045127 | Estimated error at iter 150: 0.04232524 | Estimated error at iter 200: 0.01838924 | Estimated error at iter 250: 0.00685005 | Estimated error at iter 300: 0.00287297 | Estimated error at iter 350: 0.00244188 | Estimated error at iter 400: 0.00157156 ! => CONVERGED at iter 450 with error= 0.00050354 |------------------------------------------------------------- ! k-point # 51: ( 0.5883, 0.4745, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411270E+00 | Estimated error at iter 50: 0.99842522 | Estimated error at iter 100: 0.10171436 | Estimated error at iter 150: 0.04283774 | Estimated error at iter 200: 0.01967218 | Estimated error at iter 250: 0.00913098 | Estimated error at iter 300: 0.00447253 | Estimated error at iter 350: 0.00190106 | Estimated error at iter 400: 0.00213828 ! => CONVERGED at iter 450 with error= 0.00087360 |------------------------------------------------------------- ! k-point # 52: ( 0.6618, 0.3558, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411268E+00 | Estimated error at iter 50: 0.99842500 | Estimated error at iter 100: 0.09668593 | Estimated error at iter 150: 0.04427673 | Estimated error at iter 200: 0.02060383 | Estimated error at iter 250: 0.00876355 | Estimated error at iter 300: 0.00430958 | Estimated error at iter 350: 0.00166171 | Estimated error at iter 400: 0.00117945 ! => CONVERGED at iter 450 with error= 0.00064533 |------------------------------------------------------------- ! k-point # 53: ( 0.7354, 0.2372, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411269E+00 | Estimated error at iter 50: 0.99842483 | Estimated error at iter 100: 0.09396670 | Estimated error at iter 150: 0.04371292 | Estimated error at iter 200: 0.01825316 | Estimated error at iter 250: 0.01160101 | Estimated error at iter 300: 0.00488361 | Estimated error at iter 350: 0.00214293 | Estimated error at iter 400: 0.00116563 ! => CONVERGED at iter 450 with error= 0.00063610 |------------------------------------------------------------- ! k-point # 54: ( 0.8089, 0.1186, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411272E+00 | Estimated error at iter 50: 0.99842484 | Estimated error at iter 100: 0.09846088 | Estimated error at iter 150: 0.04955578 | Estimated error at iter 200: 0.01700778 | Estimated error at iter 250: 0.00976577 | Estimated error at iter 300: 0.00473176 | Estimated error at iter 350: 0.00291648 | Estimated error at iter 400: 0.00132406 ! => CONVERGED at iter 450 with error= 0.00051772 |------------------------------------------------------------- ! k-point # 55: ( 0.8824, 0.0000, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411270E+00 | Estimated error at iter 50: 0.99842483 | Estimated error at iter 100: 0.10147680 | Estimated error at iter 150: 0.05377941 | Estimated error at iter 200: 0.01886571 | Estimated error at iter 250: 0.01124265 | Estimated error at iter 300: 0.00722249 | Estimated error at iter 350: 0.00323755 | Estimated error at iter 400: 0.00248607 ! => CONVERGED at iter 450 with error= 0.00053601 |------------------------------------------------------------- ! k-point # 56: ( 0.9560, -0.1186, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411273E+00 | Estimated error at iter 50: 0.99842493 | Estimated error at iter 100: 0.10340017 | Estimated error at iter 150: 0.05370117 | Estimated error at iter 200: 0.01889720 | Estimated error at iter 250: 0.00997118 | Estimated error at iter 300: 0.00729855 | Estimated error at iter 350: 0.00226085 | Estimated error at iter 400: 0.00169273 ! => CONVERGED at iter 450 with error= 0.00057116 |------------------------------------------------------------- ! k-point # 57: ( 0.5148, 0.8303, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411273E+00 | Estimated error at iter 50: 0.99842514 | Estimated error at iter 100: 0.10511570 | Estimated error at iter 150: 0.05477517 | Estimated error at iter 200: 0.01625018 | Estimated error at iter 250: 0.00887177 | Estimated error at iter 300: 0.00681478 | Estimated error at iter 350: 0.00175246 | Estimated error at iter 400: 0.00142447 ! => CONVERGED at iter 450 with error= 0.00064192 |------------------------------------------------------------- ! k-point # 58: ( 0.5883, 0.7117, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411276E+00 | Estimated error at iter 50: 0.99842512 | Estimated error at iter 100: 0.09878685 | Estimated error at iter 150: 0.04766350 | Estimated error at iter 200: 0.01989387 | Estimated error at iter 250: 0.00956424 | Estimated error at iter 300: 0.00452865 | Estimated error at iter 350: 0.00240887 | Estimated error at iter 400: 0.00139030 ! => CONVERGED at iter 450 with error= 0.00084652 |------------------------------------------------------------- ! k-point # 59: ( 0.6618, 0.5931, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411275E+00 | Estimated error at iter 50: 0.99842519 | Estimated error at iter 100: 0.09657574 | Estimated error at iter 150: 0.04580064 | Estimated error at iter 200: 0.01638394 | Estimated error at iter 250: 0.00798055 | Estimated error at iter 300: 0.00391814 | Estimated error at iter 350: 0.00253635 | Estimated error at iter 400: 0.00130800 ! => CONVERGED at iter 450 with error= 0.00065681 |------------------------------------------------------------- ! k-point # 60: ( 0.7354, 0.4745, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411276E+00 | Estimated error at iter 50: 0.99842526 | Estimated error at iter 100: 0.09577808 | Estimated error at iter 150: 0.05014259 | Estimated error at iter 200: 0.01930899 | Estimated error at iter 250: 0.01025535 | Estimated error at iter 300: 0.00341541 | Estimated error at iter 350: 0.00183337 | Estimated error at iter 400: 0.00115694 ! => CONVERGED at iter 450 with error= 0.00047333 |------------------------------------------------------------- ! k-point # 61: ( 0.8089, 0.3558, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411277E+00 | Estimated error at iter 50: 0.99842515 | Estimated error at iter 100: 0.09267423 | Estimated error at iter 150: 0.04510052 | Estimated error at iter 200: 0.02056498 | Estimated error at iter 250: 0.00984626 | Estimated error at iter 300: 0.00410169 | Estimated error at iter 350: 0.00234991 | Estimated error at iter 400: 0.00111557 ! => CONVERGED at iter 450 with error= 0.00069866 |------------------------------------------------------------- ! k-point # 62: ( 0.8824, 0.2372, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411278E+00 | Estimated error at iter 50: 0.99842506 | Estimated error at iter 100: 0.09521839 | Estimated error at iter 150: 0.04009468 | Estimated error at iter 200: 0.01807917 | Estimated error at iter 250: 0.00824292 | Estimated error at iter 300: 0.00340811 | Estimated error at iter 350: 0.00295028 ! => CONVERGED at iter 400 with error= 0.00094221 |------------------------------------------------------------- ! k-point # 63: ( 0.9560, 0.1186, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411278E+00 | Estimated error at iter 50: 0.99842505 | Estimated error at iter 100: 0.10212542 | Estimated error at iter 150: 0.04489884 | Estimated error at iter 200: 0.01673910 | Estimated error at iter 250: 0.00678009 | Estimated error at iter 300: 0.00429163 | Estimated error at iter 350: 0.00223459 | Estimated error at iter 400: 0.00139881 ! => CONVERGED at iter 450 with error= 0.00072499 |------------------------------------------------------------- ! k-point # 64: ( 1.0295, 0.0000, 0.0000), 0.0312, 1 |------------------------------------------------------------- okvan= F | Norm of the initial Lanczos vector: 0.14411278E+00 | Estimated error at iter 50: 0.99842506 | Estimated error at iter 100: 0.10707876 | Estimated error at iter 150: 0.05327562 | Estimated error at iter 200: 0.01721040 | Estimated error at iter 250: 0.00759192 | Estimated error at iter 300: 0.00746933 | Estimated error at iter 350: 0.00189705 | Estimated error at iter 400: 0.00172240 ! => CONVERGED at iter 450 with error= 0.00053975 Results of STEP 1 successfully written in x_save_file x_save_file name: -> grapheneh.gipaw.5x5.40.8.-6.8.024.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]: -2.5273 the occupied states are elimintate from the spectrum xemin [eV]: -10.00 xemax [eV]: 40.00 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 : 2913.23s CPU 7076.29s WALL ( 1 calls) ------------------------------------------------------------------------- END JOB XSpectra -------------------------------------------------------------------------