Program PWSCF v.4.1 starts on 9Sep2009 at 13: 3: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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/wiki/index.php/Citing_Quantum-ESPRESSO Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file N.pbe-paw_kj.UPF: wavefunction(s) 2P renormalized gamma-point specific algorithms are used Message from routine setup: the system is metallic, specify occupations bravais-lattice index = 1 lattice parameter (a_0) = 16.0000 a.u. unit-cell volume = 4096.0000 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 5.00 (up: 4.00, down: 1.00) number of Kohn-Sham states= 4 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC (1434) celldm(1)= 16.000000 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 a_0) 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/a_0) 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 N read from file N.pbe-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: BESSEL Using radial grid of 1085 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 1.00000 N( 1.00) Starting magnetic structure atomic species magnetization N 0.000 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 2 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 G cutoff = 778.1467 ( 45524 G-vectors) FFT grid: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 5682, 4) NL pseudopotentials 0.69 Mb ( 5682, 8) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.35 Mb ( 45524) G-vector shells 0.00 Mb ( 651) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 5682, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 26.37 Mb ( 216000, 8) alpha, beta MT = 2.00000000000000 0.250000000000000 Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 4.99999, renormalised to 5.00000 negative rho (up, down): 0.266E-04 0.266E-04 Starting wfc are 4 atomic wfcs total cpu time spent up to now is 6.35 secs per-process dynamical memory: 32.8 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 0.401E-03 0.478E-03 total cpu time spent up to now is 11.10 secs total energy = -27.79981940 Ry Harris-Foulkes estimate = -27.59888052 Ry estimated scf accuracy < 0.10982618 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-03, avg # of iterations = 1.0 negative rho (up, down): 0.702E-03 0.116E-02 total cpu time spent up to now is 15.80 secs total energy = -27.82645854 Ry Harris-Foulkes estimate = -27.80385243 Ry estimated scf accuracy < 0.01603257 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 1.5 negative rho (up, down): 0.696E-03 0.108E-02 total cpu time spent up to now is 20.71 secs total energy = -27.82747516 Ry Harris-Foulkes estimate = -27.82775843 Ry estimated scf accuracy < 0.00049466 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-06, avg # of iterations = 2.0 negative rho (up, down): 0.746E-03 0.103E-02 total cpu time spent up to now is 25.80 secs total energy = -27.82757196 Ry Harris-Foulkes estimate = -27.82756621 Ry estimated scf accuracy < 0.00000354 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-08, avg # of iterations = 2.5 negative rho (up, down): 0.745E-03 0.103E-02 total cpu time spent up to now is 30.93 secs total energy = -27.82757449 Ry Harris-Foulkes estimate = -27.82757481 Ry estimated scf accuracy < 0.00000065 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 2.0 negative rho (up, down): 0.747E-03 0.103E-02 total cpu time spent up to now is 35.33 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev): -19.9135 -8.2852 -8.2852 -8.2852 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev): -15.3289 -4.1256 -4.1256 -4.1256 ! total energy = -27.82757465 Ry Harris-Foulkes estimate = -27.82757468 Ry estimated scf accuracy < 0.00000005 Ry total all-electron energy = -109.126376 Ry The total energy is the sum of the following terms: one-electron contribution = -30.96014282 Ry hartree contribution = 16.56878979 Ry xc contribution = -5.12124474 Ry ewald contribution = -0.00000003 Ry one-center paw contrib. = -8.31497685 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell convergence has been achieved in 6 iterations Writing output data file N.save PWSCF : 35.61s CPU time, 38.26s wall time init_run : 5.80s CPU electrons : 28.98s CPU Called by init_run: wfcinit : 0.32s CPU potinit : 2.68s CPU Called by electrons: c_bands : 5.04s CPU ( 6 calls, 0.840 s avg) sum_band : 4.92s CPU ( 6 calls, 0.820 s avg) v_of_rho : 12.04s CPU ( 7 calls, 1.720 s avg) newd : 2.68s CPU ( 7 calls, 0.384 s avg) mix_rho : 2.75s CPU ( 6 calls, 0.458 s avg) Called by c_bands: init_us_2 : 0.16s CPU ( 26 calls, 0.006 s avg) regterg : 4.88s CPU ( 12 calls, 0.407 s avg) Called by *egterg: h_psi : 4.98s CPU ( 34 calls, 0.146 s avg) s_psi : 0.02s CPU ( 34 calls, 0.001 s avg) g_psi : 0.05s CPU ( 20 calls, 0.002 s avg) rdiaghg : 0.01s CPU ( 32 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.02s CPU ( 34 calls, 0.000 s avg) General routines calbec : 0.05s CPU ( 46 calls, 0.001 s avg) cft3 : 11.19s CPU ( 160 calls, 0.070 s avg) cft3s : 5.26s CPU ( 154 calls, 0.034 s avg) davcio : 0.00s CPU ( 38 calls, 0.000 s avg) PAW routines PAW_pot : 3.60s CPU ( 7 calls, 0.514 s avg) PAW_ddot : 0.14s CPU ( 36 calls, 0.004 s avg) PAW_symme : 0.01s CPU ( 7 calls, 0.001 s avg)