Program XSpectra v.5.2.0 (svn rev. 11610M) starts on 23Jul2015 at 19:13:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors ------------------------------------------------------------------------- __ ____ _ \ \/ / _\_ __ ___ ___| |_ _ __ __ _ \ /\ \| '_ \ / _ \/ __| __| '__/ _` | / \_\ \ |_) | __/ (__| |_| | | (_| | /_/\_\__/ .__/ \___|\___|\__|_| \__,_| |_| In publications arising from the use of XSpectra, please cite: - O. Bunau and M. Calandra, Phys. Rev. B 87, 205105 (2013) - Ch. Gougoussis, M. Calandra, A. P. Seitsonen, F. Mauri, Phys. Rev. B 80, 075102 (2009) - M. Taillefumier, D. Cabaret, A. M. Flank, and F. Mauri, Phys. Rev. B 66, 195107 (2002) ------------------------------------------------------------------------- Reading input_file ------------------------------------------------------------------------- calculation: xanes_dipole xepsilon [crystallographic coordinates]: 1.000000 1.000000 1.000000 xonly_plot: FALSE => complete calculation: Lanczos + spectrum plot filecore (core-wavefunction file): Cu.wfc main plot parameters: cut_occ_states: TRUE gamma_mode: constant -> using xgamma [eV]: 0.50 xemin [eV]: -10.00 xemax [eV]: 80.00 xnepoint: 1000 energy zero automatically set to the Fermi level Fermi level determined from SCF save directory (Cu_halfh.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 WARNING: variable ef_r is obsolete ------------------------------------------------------------------------- Reading SCF save directory: Cu_halfh.save ------------------------------------------------------------------------- Reading data from directory: /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/Cu_halfh.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want WARNING: atomic wfc # 6 for atom type 1 has zero norm WARNING: atomic wfc # 7 for atom type 1 has zero norm WARNING: atomic wfc # 6 for atom type 2 has zero norm WARNING: atomic wfc # 7 for atom type 2 has zero norm G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2869 1159 295 101549 25821 3215 Check: negative/imaginary core charge= -0.000111 0.000000 negative rho (up, down): 3.315E-02 0.000E+00 the Fermi energy is 11.5554 ev G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2869 1159 295 101549 25821 3215 bravais-lattice index = 2 lattice parameter (alat) = 20.4146 a.u. unit-cell volume = 2126.9774 (a.u.)^3 number of atoms/cell = 27 number of atomic types = 2 number of electrons = 297.00 number of Kohn-Sham states= 179 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 20.414604 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Cu read from file: /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Cu_halfh_US_PBE_3pj.UPF MD5 check sum: 8d1ade244524d2e9e9002c5f39bae375 Pseudo is Ultrasoft + core correction, Zval = 11.5 Generated by new atomic code, or converted to UPF format Using radial grid of 1199 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Cu_US_PBE_3pj_lowE.UPF MD5 check sum: 12d8352882989a2866661a2a32bec440 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1199 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cuh 11.50 1.00000 Cu( 1.00) Cu 11.00 1.00000 Cu( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Cuh tau( 2) = ( -0.1666667 0.0000000 0.1666667 ) 3 Cu tau( 3) = ( -0.1666667 0.1666667 0.0000000 ) 4 Cu tau( 4) = ( 0.0000000 0.1666667 0.1666667 ) 5 Cu tau( 5) = ( -0.3333333 0.1666667 0.1666667 ) 6 Cu tau( 6) = ( -0.1666667 0.3333333 0.1666667 ) 7 Cu tau( 7) = ( -0.1666667 0.1666667 0.3333333 ) 8 Cu tau( 8) = ( -0.3333333 0.0000000 0.3333333 ) 9 Cu tau( 9) = ( 0.0000000 0.3333333 0.3333333 ) 10 Cu tau( 10) = ( -0.3333333 0.3333333 0.0000000 ) 11 Cu tau( 11) = ( -0.6666667 0.6666667 0.6666667 ) 12 Cu tau( 12) = ( -0.5000000 0.5000000 0.6666667 ) 13 Cu tau( 13) = ( -0.6666667 0.5000000 0.5000000 ) 14 Cu tau( 14) = ( -0.5000000 0.6666667 0.5000000 ) 15 Cu tau( 15) = ( -0.3333333 0.6666667 0.3333333 ) 16 Cu tau( 16) = ( -0.3333333 0.5000000 0.5000000 ) 17 Cu tau( 17) = ( -0.3333333 0.3333333 0.6666667 ) 18 Cu tau( 18) = ( -0.5000000 0.3333333 0.5000000 ) 19 Cu tau( 19) = ( -0.6666667 0.3333333 0.3333333 ) 20 Cu tau( 20) = ( -0.5000000 0.5000000 0.3333333 ) 21 Cu tau( 21) = ( -0.1666667 0.3333333 0.5000000 ) 22 Cu tau( 22) = ( -0.3333333 0.1666667 0.5000000 ) 23 Cu tau( 23) = ( -0.5000000 0.1666667 0.3333333 ) 24 Cu tau( 24) = ( -0.5000000 0.3333333 0.1666667 ) 25 Cu tau( 25) = ( -0.3333333 0.5000000 0.1666667 ) 26 Cu tau( 26) = ( -0.1666667 0.5000000 0.3333333 ) 27 Cu tau( 27) = ( -0.3333333 0.3333333 0.3333333 ) number of k points= 1 Methfessel-Paxton smearing, width (Ry)= 0.0300 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 101549 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 25821 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 8.78 Mb ( 3215, 179) NL pseudopotentials 23.84 Mb ( 3215, 486) Each V/rho on FFT grid 5.70 Mb ( 373248) Each G-vector array 0.77 Mb ( 101549) G-vector shells 0.01 Mb ( 705) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.78 Mb ( 3215, 179) Each subspace H/S matrix 0.49 Mb ( 179, 179) Each matrix 1.33 Mb ( 486, 179) Check: negative/imaginary core charge= -0.000111 0.000000 The potential is recalculated from file : /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/Cu_halfh.save/charge-density.dat negative rho (up, down): 3.315E-02 0.000E+00 Starting wfc are 351 atomic wfcs ------------------------------------------------------------------------- Reading core wavefunction file for the absorbing atom ------------------------------------------------------------------------- Cu.wfc successfully read ------------------------------------------------------------------------- Attributing the PAW radii for the absorbing atom [units: Bohr radius] ------------------------------------------------------------------------- PAW proj 1: r_paw(l= 0)= 2.00 (from input file)) PAW proj 2: r_paw(l= 0)= 2.00 (from input file)) PAW proj 3: r_paw(l= 1)= 3.60 (1.5*r_cut) PAW proj 4: r_paw(l= 1)= 3.60 (1.5*r_cut) PAW proj 5: r_paw(l= 2)= 2.00 (from input file)) PAW proj 6: r_paw(l= 2)= 2.00 (from input file)) PAW proj 7: r_paw(l= 2)= 2.00 (from input file)) NB: The calculation will not necessary use all these r_paw values. - For a edge in the electric-dipole approximation, only the r_paw(l=1) values are used. - For a K edge in the electric-quadrupole approximation, only the r_paw(l=2) values are used. - For a L2 or L3 edge in the electric-quadrupole approximation, all projectors (s, p and d) are used. init_gipaw_1: projectors nearly linearly dependent: ntyp = 1, l/n1/n2 = 0 2 1 0.99876032 init_gipaw_1: projectors nearly linearly dependent: ntyp = 1, l/n1/n2 = 2 3 2 0.99977665 ------------------------------------------------------------------------- Getting the Fermi energy ------------------------------------------------------------------------- From SCF save directory: ef [eV]: 11.5554 -> 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 ------------------------------------------------------------------------- Starting XANES calculation in the electric dipole approximation Method of calculation based on the Lanczos recursion algorithm -------------------------------------------------------------- - STEP 1: Construction of a kpoint-dependent Lanczos basis, in which the Hamiltonian is tridiagonal (each 'iter' corresponds to the calculation of one more Lanczos vector) - STEP 2: Calculation of the cross-section as a continued fraction averaged over the k-points. ... Begin STEP 1 ... 5 There are 3 projectors/channels for angular moment 2 and atom type 1 There are 2 projectors/channels for angular moment 0 and atom type 1 ---------------------------------------------------------------- l = 2 Radial matrix element proj. ( 1)= 0.37816371 l = 2 Radial matrix element proj. ( 2)= 0.08314184 l = 2 Radial matrix element proj. ( 3)= 0.07116135 l = 0 Radial matrix element proj. ( 1)= 0.01838539 l = 0 Radial matrix element proj. ( 2)= 0.01802917 ---------------------------------------------------------------- The value of the radial integrals for different l cannot be compared. Remember the AE wfc do not have the same norm ! Starting k-point : 1 total cpu time spent up to now is 10.24 secs Hilbert space is saturated xniter is set equal to 3215 Hint: Increase Kinetic Energy cutoff in your SCF simulation total cpu time spent 1 is 10.27 secs total cpu time spent 3 is 10.28 secs norm initial vector= 0.033974487923153635 Starting lanczos | Estimated error at iter 500: 1.00207263 ! => CONVERGED at iter 1000 with error= 0.00000000 total cpu time spent 4 is 34.15 secs Starting k-point : 1 total cpu time spent up to now is 34.17 secs Hilbert space is saturated xniter is set equal to 3215 Hint: Increase Kinetic Energy cutoff in your SCF simulation total cpu time spent 1 is 34.19 secs total cpu time spent 3 is 34.19 secs norm initial vector= 0.04804718183762305 Starting lanczos | Estimated error at iter 500: 1.00207263 ! => CONVERGED at iter 1000 with error= 0.00000000 total cpu time spent 4 is 58.05 secs Results of STEP 1 successfully written in x_save_file x_save_file name: -> xanes.sav x_save_file version: 2 ... End STEP 1 ... ... Begin STEP 2 ... The spectrum is calculated using the following parameters: energy-zero of the spectrum [eV]: 11.5554 the occupied states are cut xemin [eV]: -10.00 xemax [eV]: 80.00 xnepoint: 1000 constant broadening parameter [eV]: 0.500 Core level energy [eV]: -952.3 (from electron binding energy of neutral atoms in X-ray data booklet) Cross-section successfully written in xanes.dat ... End STEP 2 ... xanes : 61.76s CPU 62.48s WALL ( 1 calls) ------------------------------------------------------------------------- END JOB XSpectra -------------------------------------------------------------------------