Program PWSCF v.4.1 starts on 9Sep2009 at 12:59:50 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) = 12.0000 a.u. unit-cell volume = 1728.0000 (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)= 12.000000 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 = 437.7075 ( 19201 G-vectors) FFT grid: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 2401, 4) NL pseudopotentials 0.29 Mb ( 2401, 8) Each V/rho on FFT grid 2.78 Mb ( 91125, 2) Each G-vector array 0.15 Mb ( 19201) G-vector shells 0.00 Mb ( 368) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 2401, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 11.12 Mb ( 91125, 8) alpha, beta MT = 2.00000000000000 0.250000000000000 Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 4.99999, renormalised to 5.00000 negative rho (up, down): 0.126E-05 0.126E-05 Starting wfc are 4 atomic wfcs total cpu time spent up to now is 4.00 secs per-process dynamical memory: 15.2 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): 0.854E-04 0.158E-03 total cpu time spent up to now is 6.16 secs total energy = -27.79894186 Ry Harris-Foulkes estimate = -27.59737527 Ry estimated scf accuracy < 0.11031304 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 = 2.21E-03, avg # of iterations = 1.0 negative rho (up, down): 0.200E-03 0.659E-03 total cpu time spent up to now is 8.29 secs total energy = -27.82554173 Ry Harris-Foulkes estimate = -27.80281123 Ry estimated scf accuracy < 0.01571479 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 = 3.14E-04, avg # of iterations = 1.5 negative rho (up, down): 0.202E-03 0.578E-03 total cpu time spent up to now is 10.52 secs total energy = -27.82653907 Ry Harris-Foulkes estimate = -27.82678537 Ry estimated scf accuracy < 0.00042203 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 = 8.44E-06, avg # of iterations = 2.0 negative rho (up, down): 0.241E-03 0.520E-03 total cpu time spent up to now is 12.81 secs total energy = -27.82662058 Ry Harris-Foulkes estimate = -27.82661478 Ry estimated scf accuracy < 0.00000312 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 = 6.24E-08, avg # of iterations = 2.5 negative rho (up, down): 0.241E-03 0.522E-03 total cpu time spent up to now is 15.11 secs total energy = -27.82662305 Ry Harris-Foulkes estimate = -27.82662346 Ry estimated scf accuracy < 0.00000076 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 = 1.52E-08, avg # of iterations = 2.0 negative rho (up, down): 0.242E-03 0.521E-03 total cpu time spent up to now is 17.22 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -19.8776 -8.2463 -8.2463 -8.2463 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -15.2899 -4.0718 -4.0718 -4.0718 ! total energy = -27.82662328 Ry Harris-Foulkes estimate = -27.82662328 Ry estimated scf accuracy < 0.00000006 Ry total all-electron energy = -109.125425 Ry The total energy is the sum of the following terms: one-electron contribution = -30.96977215 Ry hartree contribution = 16.58300952 Ry xc contribution = -5.12489959 Ry ewald contribution = -0.00000003 Ry one-center paw contrib. = -8.31496102 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 : 17.44s CPU time, 19.64s wall time init_run : 3.44s CPU electrons : 13.22s CPU Called by init_run: wfcinit : 0.12s CPU potinit : 1.49s CPU Called by electrons: c_bands : 1.76s CPU ( 6 calls, 0.293 s avg) sum_band : 2.03s CPU ( 6 calls, 0.339 s avg) v_of_rho : 5.32s CPU ( 7 calls, 0.759 s avg) newd : 1.10s CPU ( 7 calls, 0.157 s avg) mix_rho : 0.50s CPU ( 6 calls, 0.083 s avg) Called by c_bands: init_us_2 : 0.08s CPU ( 26 calls, 0.003 s avg) regterg : 1.69s CPU ( 12 calls, 0.141 s avg) Called by *egterg: h_psi : 1.71s CPU ( 34 calls, 0.050 s avg) s_psi : 0.01s CPU ( 34 calls, 0.000 s avg) g_psi : 0.02s CPU ( 20 calls, 0.001 s avg) rdiaghg : 0.01s CPU ( 32 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 34 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 46 calls, 0.000 s avg) cft3 : 3.90s CPU ( 160 calls, 0.024 s avg) cft3s : 1.88s CPU ( 154 calls, 0.012 s avg) davcio : 0.00s CPU ( 38 calls, 0.000 s avg) PAW routines PAW_pot : 3.65s CPU ( 7 calls, 0.521 s avg) PAW_ddot : 0.13s CPU ( 36 calls, 0.004 s avg) PAW_symme : 0.00s CPU ( 7 calls, 0.001 s avg)