Program PWSCF v.4.1 starts on 9Sep2009 at 13:19:25 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) = 24.0000 a.u. unit-cell volume = 13824.0000 (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)= 24.000000 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 = 1750.8301 ( 153598 G-vectors) FFT grid: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.17 Mb ( 19201, 4) NL pseudopotentials 2.34 Mb ( 19201, 8) Each V/rho on FFT grid 22.25 Mb ( 729000, 2) Each G-vector array 1.17 Mb ( 153598) G-vector shells 0.01 Mb ( 1463) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.34 Mb ( 19201, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 88.99 Mb ( 729000, 8) alpha, beta MT = 2.00000000000000 0.250000000000000 Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.000104 Check: negative starting charge=(component2): -0.000104 starting charge 4.99999, renormalised to 5.00000 negative rho (up, down): 0.104E-03 0.104E-03 Starting wfc are 4 atomic wfcs total cpu time spent up to now is 14.68 secs per-process dynamical memory: 107.5 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): 0.991E-03 0.998E-03 total cpu time spent up to now is 29.40 secs total energy = -27.79997740 Ry Harris-Foulkes estimate = -27.59903586 Ry estimated scf accuracy < 0.10983416 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 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): 0.162E-02 0.189E-02 total cpu time spent up to now is 44.05 secs total energy = -27.82660772 Ry Harris-Foulkes estimate = -27.80402650 Ry estimated scf accuracy < 0.01614537 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 1.5 negative rho (up, down): 0.160E-02 0.181E-02 total cpu time spent up to now is 59.60 secs total energy = -27.82760583 Ry Harris-Foulkes estimate = -27.82790384 Ry estimated scf accuracy < 0.00051988 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 2.0 negative rho (up, down): 0.165E-02 0.175E-02 total cpu time spent up to now is 75.98 secs total energy = -27.82769904 Ry Harris-Foulkes estimate = -27.82769447 Ry estimated scf accuracy < 0.00000454 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-08, avg # of iterations = 2.0 negative rho (up, down): 0.165E-02 0.174E-02 total cpu time spent up to now is 92.00 secs total energy = -27.82770091 Ry Harris-Foulkes estimate = -27.82770137 Ry estimated scf accuracy < 0.00000074 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 2.0 negative rho (up, down): 0.165E-02 0.174E-02 total cpu time spent up to now is 106.94 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev): -19.9137 -8.2856 -8.2856 -8.2856 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev): -15.3296 -4.1277 -4.1277 -4.1277 ! total energy = -27.82770111 Ry Harris-Foulkes estimate = -27.82770111 Ry estimated scf accuracy < 0.00000003 Ry total all-electron energy = -109.126502 Ry The total energy is the sum of the following terms: one-electron contribution = -30.96024177 Ry hartree contribution = 16.56887212 Ry xc contribution = -5.12131221 Ry ewald contribution = -0.00000003 Ry one-center paw contrib. = -8.31501922 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell convergence has been achieved in 6 iterations Writing output data file N.save PWSCF : 1m47.39s CPU time, 1m51.74s wall time init_run : 14.13s CPU electrons : 92.26s CPU Called by init_run: wfcinit : 1.16s CPU potinit : 7.23s CPU Called by electrons: c_bands : 24.86s CPU ( 6 calls, 4.143 s avg) sum_band : 17.26s CPU ( 6 calls, 2.877 s avg) v_of_rho : 38.74s CPU ( 7 calls, 5.535 s avg) newd : 9.21s CPU ( 7 calls, 1.315 s avg) mix_rho : 3.81s CPU ( 6 calls, 0.635 s avg) Called by c_bands: init_us_2 : 0.58s CPU ( 26 calls, 0.022 s avg) regterg : 24.30s CPU ( 12 calls, 2.025 s avg) Called by *egterg: h_psi : 24.53s CPU ( 33 calls, 0.743 s avg) s_psi : 0.14s CPU ( 33 calls, 0.004 s avg) g_psi : 0.16s CPU ( 19 calls, 0.009 s avg) rdiaghg : 0.01s CPU ( 31 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.12s CPU ( 33 calls, 0.004 s avg) General routines calbec : 0.18s CPU ( 45 calls, 0.004 s avg) cft3 : 32.89s CPU ( 160 calls, 0.206 s avg) cft3s : 25.39s CPU ( 152 calls, 0.167 s avg) davcio : 0.00s CPU ( 38 calls, 0.000 s avg) PAW routines PAW_pot : 3.62s CPU ( 7 calls, 0.518 s avg) PAW_ddot : 0.13s CPU ( 36 calls, 0.004 s avg) PAW_symme : 0.00s CPU ( 7 calls, 0.001 s avg)