Program PWSCF v.4.1 starts on 9Sep2009 at 13: 9:23 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) = 20.0000 a.u. unit-cell volume = 8000.0000 (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)= 20.000000 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 = 1215.8542 ( 88755 G-vectors) FFT grid: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 11060, 4) NL pseudopotentials 1.35 Mb ( 11060, 8) Each V/rho on FFT grid 11.39 Mb ( 373248, 2) Each G-vector array 0.68 Mb ( 88755) G-vector shells 0.01 Mb ( 1015) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 11060, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 45.56 Mb ( 373248, 8) alpha, beta MT = 2.00000000000000 0.250000000000000 Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 4.99999, renormalised to 5.00000 negative rho (up, down): 0.647E-04 0.647E-04 Starting wfc are 4 atomic wfcs total cpu time spent up to now is 8.48 secs per-process dynamical memory: 58.4 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): 0.729E-03 0.781E-03 total cpu time spent up to now is 15.28 secs total energy = -27.79964581 Ry Harris-Foulkes estimate = -27.59875290 Ry estimated scf accuracy < 0.10978686 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): 0.121E-02 0.159E-02 total cpu time spent up to now is 22.08 secs total energy = -27.82629184 Ry Harris-Foulkes estimate = -27.80370108 Ry estimated scf accuracy < 0.01611006 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 = 3.22E-04, avg # of iterations = 1.5 negative rho (up, down): 0.120E-02 0.151E-02 total cpu time spent up to now is 29.13 secs total energy = -27.82729422 Ry Harris-Foulkes estimate = -27.82759101 Ry estimated scf accuracy < 0.00051434 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 = 1.03E-05, avg # of iterations = 2.0 negative rho (up, down): 0.126E-02 0.145E-02 total cpu time spent up to now is 36.53 secs total energy = -27.82738934 Ry Harris-Foulkes estimate = -27.82738535 Ry estimated scf accuracy < 0.00000384 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 = 7.68E-08, avg # of iterations = 2.0 negative rho (up, down): 0.126E-02 0.145E-02 total cpu time spent up to now is 43.80 secs total energy = -27.82739116 Ry Harris-Foulkes estimate = -27.82739139 Ry estimated scf accuracy < 0.00000057 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 = 1.14E-08, avg # of iterations = 2.0 negative rho (up, down): 0.126E-02 0.145E-02 total cpu time spent up to now is 50.52 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev): -19.9158 -8.2866 -8.2866 -8.2866 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev): -15.3321 -4.1285 -4.1285 -4.1285 ! total energy = -27.82739133 Ry Harris-Foulkes estimate = -27.82739132 Ry estimated scf accuracy < 0.00000003 Ry total all-electron energy = -109.126193 Ry The total energy is the sum of the following terms: one-electron contribution = -30.95952652 Ry hartree contribution = 16.56807538 Ry xc contribution = -5.12102236 Ry ewald contribution = -0.00000003 Ry one-center paw contrib. = -8.31491780 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 : 50.84s CPU time, 53.15s wall time init_run : 7.93s CPU electrons : 42.03s CPU Called by init_run: wfcinit : 0.47s CPU potinit : 3.66s CPU Called by electrons: c_bands : 7.59s CPU ( 6 calls, 1.264 s avg) sum_band : 8.65s CPU ( 6 calls, 1.441 s avg) v_of_rho : 18.34s CPU ( 7 calls, 2.620 s avg) newd : 4.83s CPU ( 7 calls, 0.690 s avg) mix_rho : 1.73s CPU ( 6 calls, 0.288 s avg) Called by c_bands: init_us_2 : 0.32s CPU ( 26 calls, 0.012 s avg) regterg : 7.27s CPU ( 12 calls, 0.606 s avg) Called by *egterg: h_psi : 7.27s CPU ( 33 calls, 0.220 s avg) s_psi : 0.05s CPU ( 33 calls, 0.001 s avg) g_psi : 0.10s CPU ( 19 calls, 0.005 s avg) rdiaghg : 0.00s CPU ( 31 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.04s CPU ( 33 calls, 0.001 s avg) General routines calbec : 0.09s CPU ( 45 calls, 0.002 s avg) cft3 : 13.63s CPU ( 160 calls, 0.085 s avg) cft3s : 7.62s CPU ( 152 calls, 0.050 s avg) davcio : 0.00s CPU ( 38 calls, 0.000 s avg) PAW routines PAW_pot : 3.60s CPU ( 7 calls, 0.515 s avg) PAW_ddot : 0.13s CPU ( 36 calls, 0.004 s avg) PAW_symme : 0.00s CPU ( 7 calls, 0.001 s avg)