Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:52:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "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/quote Serial multi-threaded version, running on 4 processor cores Reading input from paw-atom_spin_lda.in 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 gamma-point specific algorithms are used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2587 2587 649 86907 86907 10849 bravais-lattice index = 2 lattice parameter (alat) = 25.0000 a.u. unit-cell volume = 3906.2500 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 6.00 number of Kohn-Sham states= 7 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 25.000000 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 alat) 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/alat) 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 O read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/O.pz-kjpaw.UPF MD5 check sum: bb913733245261b4623cea235e432065 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1095 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 O 6.00 1.00000 O( 1.00) Starting magnetic structure atomic species magnetization O 0.000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 43454 G-vectors FFT dimensions: ( 64, 64, 64) Occupations read from input Spin-up 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 Spin-down 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Estimated max dynamical RAM per process > 65.71MB Generating pointlists ... new r_m : 0.2917 (alat units) 7.2920 (a.u.) for type 1 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.007798 Check: negative starting charge=(component2): -0.007798 starting charge 6.00000, renormalised to 6.00000 negative rho (up, down): 7.798E-03 7.798E-03 Starting wfc are 4 randomized atomic wfcs + 3 random wfc total cpu time spent up to now is 1.0 secs per-process dynamical memory: 48.9 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 negative rho (up, down): 1.217E-02 6.988E-03 total cpu time spent up to now is 1.5 secs total energy = -40.22330107 Ry Harris-Foulkes estimate = -40.13405336 Ry estimated scf accuracy < 0.13513313 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.03 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 1.0 negative rho (up, down): 1.308E-02 4.522E-03 total cpu time spent up to now is 1.9 secs total energy = -40.23102129 Ry Harris-Foulkes estimate = -40.23172131 Ry estimated scf accuracy < 0.14375333 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 1.0 negative rho (up, down): 1.504E-02 5.125E-03 total cpu time spent up to now is 2.3 secs total energy = -40.24138455 Ry Harris-Foulkes estimate = -40.23515297 Ry estimated scf accuracy < 0.03839796 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 1.0 negative rho (up, down): 1.510E-02 5.495E-03 total cpu time spent up to now is 2.8 secs total energy = -40.24250632 Ry Harris-Foulkes estimate = -40.24212684 Ry estimated scf accuracy < 0.01704120 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 2.5 negative rho (up, down): 1.524E-02 6.267E-03 total cpu time spent up to now is 3.2 secs total energy = -40.24321961 Ry Harris-Foulkes estimate = -40.24261693 Ry estimated scf accuracy < 0.01054675 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 2.5 negative rho (up, down): 1.526E-02 7.493E-03 total cpu time spent up to now is 3.7 secs total energy = -40.24382093 Ry Harris-Foulkes estimate = -40.24331320 Ry estimated scf accuracy < 0.00446889 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-05, avg # of iterations = 1.0 negative rho (up, down): 1.527E-02 8.447E-03 total cpu time spent up to now is 4.1 secs total energy = -40.24403373 Ry Harris-Foulkes estimate = -40.24395186 Ry estimated scf accuracy < 0.00067133 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 5.0 negative rho (up, down): 1.525E-02 8.433E-03 Magnetic moment per site: atom: 1 charge: 6.0000 magn: 2.0000 constr: 0.0000 total cpu time spent up to now is 4.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev): -24.7099 -10.7452 -10.7424 -8.9541 -0.7765 1.7327 1.7527 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev): -21.5484 -7.3103 -7.0683 -7.0666 -0.7277 1.8590 1.8777 highest occupied, lowest unoccupied level (ev): -7.3103 -7.0683 ! total energy = -40.24409102 Ry Harris-Foulkes estimate = -40.24409102 Ry estimated scf accuracy < 0.00000079 Ry total all-electron energy = -149.044245 Ry The total energy is the sum of the following terms: one-electron contribution = -38.82070381 Ry hartree contribution = 20.94851403 Ry xc contribution = -6.51406119 Ry ewald contribution = -6.60220143 Ry one-center paw contrib. = -9.25563862 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell convergence has been achieved in 8 iterations Writing output data file pwscf.save init_run : 1.03s CPU 0.83s WALL ( 1 calls) electrons : 6.47s CPU 3.65s WALL ( 1 calls) Called by init_run: wfcinit : 0.10s CPU 0.08s WALL ( 1 calls) potinit : 0.20s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 1.67s CPU 1.59s WALL ( 8 calls) sum_band : 2.16s CPU 1.03s WALL ( 8 calls) v_of_rho : 1.26s CPU 0.38s WALL ( 9 calls) newd : 0.95s CPU 0.35s WALL ( 9 calls) PAW_pot : 0.42s CPU 0.11s WALL ( 9 calls) mix_rho : 0.21s CPU 0.21s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.03s WALL ( 34 calls) regterg : 1.56s CPU 1.56s WALL ( 16 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 16 calls) addusdens : 1.20s CPU 0.44s WALL ( 8 calls) Called by *egterg: h_psi : 1.48s CPU 1.48s WALL ( 57 calls) s_psi : 0.01s CPU 0.01s WALL ( 57 calls) g_psi : 0.01s CPU 0.01s WALL ( 39 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 55 calls) Called by h_psi: h_psi:pot : 1.48s CPU 1.48s WALL ( 57 calls) h_psi:calbec : 0.02s CPU 0.03s WALL ( 57 calls) vloc_psi : 1.44s CPU 1.44s WALL ( 57 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 57 calls) General routines calbec : 0.06s CPU 0.04s WALL ( 73 calls) fft : 0.80s CPU 0.70s WALL ( 95 calls) fftw : 1.74s CPU 1.56s WALL ( 398 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) PWSCF : 7.63s CPU 4.66s WALL This run was terminated on: 23:52:46 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=