Program PWSCF v.4.2.1 starts on 3May2011 at 19:18:37 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 Parallel version (MPI), running on 1 processors 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... Warning: card &IONS ignored Warning: card / ignored gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 125 npp = 125 ncplane = 15625 Planes per process (smooth): nr3s= 90 npps= 90 ncplanes= 8100 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 125 9925 652101 90 4939 230409 1237 28763 bravais-lattice index = 2 lattice parameter (a_0) = 30.0000 a.u. unit-cell volume = 6750.0000 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 5.00 number of Kohn-Sham states= 7 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE (1434) EXX-fraction = 0.00 celldm(1)= 30.000000 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) = ( -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/a_0) 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 N read from file N.pbe-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) 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 14.00700 N( 1.00) Starting magnetic structure atomic species magnetization N 0.500 No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (a_0 units) 1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 2 gaussian broad. (Ry)= 0.0010 ngauss = 1 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 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 G cutoff = 7295.1252 ( 326051 G-vectors) FFT grid: (125,125,125) G cutoff = 3647.5626 ( 115205 G-vectors) smooth grid: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.54 Mb ( 14382, 7) NL pseudopotentials 1.76 Mb ( 14382, 8) Each V/rho on FFT grid 59.60 Mb (1953125, 2) Each G-vector array 2.49 Mb ( 326051) G-vector shells 0.02 Mb ( 2433) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.07 Mb ( 14382, 28) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.00 Mb ( 8, 7) Arrays for rho mixing 238.42 Mb (1953125, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.000111 starting charge 4.99999, renormalised to 5.00000 negative rho (up, down): 0.111E-03 0.369E-04 Starting wfc are 4 atomic + 3 random wfc total cpu time spent up to now is 13.24 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 8.0 negative rho (up, down): 0.951E-04 0.413E-04 total cpu time spent up to now is 35.27 secs total energy = -19.63601705 Ry Harris-Foulkes estimate = -19.63245356 Ry estimated scf accuracy < 0.00967507 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 1.0 negative rho (up, down): 0.639E-03 0.509E-03 total cpu time spent up to now is 49.99 secs total energy = -19.64023565 Ry Harris-Foulkes estimate = -19.63618660 Ry estimated scf accuracy < 0.00371729 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.43E-05, avg # of iterations = 1.5 negative rho (up, down): 0.699E-03 0.623E-03 total cpu time spent up to now is 64.87 secs total energy = -19.64091272 Ry Harris-Foulkes estimate = -19.64056445 Ry estimated scf accuracy < 0.00020824 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.16E-06, avg # of iterations = 19.0 negative rho (up, down): 0.495E-03 0.449E-03 total cpu time spent up to now is 83.26 secs total energy = -19.64095371 Ry Harris-Foulkes estimate = -19.64097306 Ry estimated scf accuracy < 0.00003765 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.53E-07, avg # of iterations = 6.0 negative rho (up, down): 0.331E-03 0.295E-03 total cpu time spent up to now is 98.96 secs total energy = -19.64096210 Ry Harris-Foulkes estimate = -19.64096180 Ry estimated scf accuracy < 0.00000077 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 1.5 negative rho (up, down): 0.228E-03 0.204E-03 total cpu time spent up to now is 113.95 secs total energy = -19.64096228 Ry Harris-Foulkes estimate = -19.64096250 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.04E-09, avg # of iterations = 2.0 negative rho (up, down): 0.594E-04 0.636E-04 total cpu time spent up to now is 127.52 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 14382 PWs) bands (ev): -19.7931 -8.2267 -8.2267 -8.2267 -0.6385 1.0133 1.0765 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 14382 PWs) bands (ev): -15.0107 -3.7830 -3.7830 -3.7830 -0.4308 1.3393 1.3410 occupation numbers 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -3.9289 ev ! total energy = -19.64096314 Ry Harris-Foulkes estimate = -19.64096232 Ry estimated scf accuracy < 7.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -23.61666850 Ry hartree contribution = 12.73519646 Ry xc contribution = -4.93877271 Ry ewald contribution = -3.82071840 Ry smearing contrib. (-TS) = 0.00000000 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell convergence has been achieved in 7 iterations Writing output data file pwscf.save init_run : 12.13s CPU 13.02s WALL ( 1 calls) electrons : 107.51s CPU 114.28s WALL ( 1 calls) Called by init_run: wfcinit : 0.63s CPU 0.72s WALL ( 1 calls) potinit : 8.33s CPU 8.90s WALL ( 1 calls) Called by electrons: c_bands : 17.67s CPU 18.31s WALL ( 8 calls) sum_band : 24.03s CPU 25.34s WALL ( 8 calls) v_of_rho : 51.97s CPU 55.20s WALL ( 8 calls) v_h : 2.18s CPU 2.37s WALL ( 8 calls) v_xc : 49.78s CPU 52.83s WALL ( 8 calls) newd : 8.25s CPU 9.32s WALL ( 8 calls) mix_rho : 6.43s CPU 6.72s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.20s WALL ( 34 calls) regterg : 17.50s CPU 18.08s WALL ( 16 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 16 calls) addusdens : 8.63s CPU 9.02s WALL ( 8 calls) Called by *egterg: h_psi : 17.08s CPU 17.55s WALL ( 106 calls) s_psi : 0.06s CPU 0.06s WALL ( 106 calls) g_psi : 0.09s CPU 0.09s WALL ( 88 calls) rdiaghg : 0.02s CPU 0.08s WALL ( 102 calls) regterg:over : 0.29s CPU 0.29s WALL ( 88 calls) regterg:upda : 0.24s CPU 0.24s WALL ( 88 calls) regterg:last : 0.07s CPU 0.07s WALL ( 19 calls) Called by h_psi: h_psi:vloc : 16.87s CPU 17.33s WALL ( 106 calls) h_psi:vnl : 0.18s CPU 0.19s WALL ( 106 calls) add_vuspsi : 0.06s CPU 0.06s WALL ( 106 calls) General routines calbec : 0.15s CPU 0.15s WALL ( 122 calls) cft3s : 70.24s CPU 73.11s WALL ( 796 calls) interpolate : 9.61s CPU 10.57s WALL ( 32 calls) davcio : 0.00s CPU 0.05s WALL ( 50 calls) Parallel routines PWSCF : 2m 0.10s CPU time, 2m 7.92s WALL time This run was terminated on: 19:20:45 3May2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=