Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:52:36 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.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 PW PBX PBC ( 1 4 3 4 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.pbe-kjpaw.UPF MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a 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): -0.000870 Check: negative starting charge=(component2): -0.000870 starting charge 6.00001, renormalised to 6.00000 negative rho (up, down): 8.702E-04 8.702E-04 Starting wfc are 4 randomized atomic wfcs + 3 random wfc total cpu time spent up to now is 1.2 secs per-process dynamical memory: 54.6 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): 1.328E-03 1.380E-03 total cpu time spent up to now is 1.9 secs total energy = -41.23972817 Ry Harris-Foulkes estimate = -41.12659484 Ry estimated scf accuracy < 0.12608868 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.01 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 1.0 negative rho (up, down): 1.654E-03 2.078E-03 total cpu time spent up to now is 2.5 secs total energy = -41.26326704 Ry Harris-Foulkes estimate = -41.24460665 Ry estimated scf accuracy < 0.01288321 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.01 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 5.5 negative rho (up, down): 1.679E-03 2.003E-03 total cpu time spent up to now is 3.2 secs total energy = -41.26485651 Ry Harris-Foulkes estimate = -41.26491047 Ry estimated scf accuracy < 0.00037770 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-06, avg # of iterations = 16.0 negative rho (up, down): 1.727E-03 1.951E-03 total cpu time spent up to now is 4.2 secs total energy = -41.26499995 Ry Harris-Foulkes estimate = -41.26497940 Ry estimated scf accuracy < 0.00004846 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-07, avg # of iterations = 9.5 negative rho (up, down): 1.729E-03 1.935E-03 Magnetic moment per site: atom: 1 charge: 6.0000 magn: 2.0000 constr: 0.0000 total cpu time spent up to now is 5.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev): -24.9956 -10.7286 -10.7284 -8.6393 -0.6273 1.7928 1.7940 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev): -21.3864 -7.4226 -6.3284 -6.3250 -0.5090 1.9393 2.0639 highest occupied, lowest unoccupied level (ev): -7.4226 -6.3284 ! total energy = -41.26501001 Ry Harris-Foulkes estimate = -41.26500933 Ry estimated scf accuracy < 0.00000038 Ry total all-electron energy = -150.025756 Ry The total energy is the sum of the following terms: one-electron contribution = -38.87626222 Ry hartree contribution = 20.87849318 Ry xc contribution = -6.69549028 Ry ewald contribution = -6.60220143 Ry one-center paw contrib. = -9.96954927 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.03 Bohr mag/cell convergence has been achieved in 5 iterations Writing output data file pwscf.save init_run : 1.45s CPU 1.04s WALL ( 1 calls) electrons : 6.57s CPU 3.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.09s CPU 0.08s WALL ( 1 calls) potinit : 0.62s CPU 0.31s WALL ( 1 calls) Called by electrons: c_bands : 1.62s CPU 1.58s WALL ( 5 calls) sum_band : 1.27s CPU 0.62s WALL ( 5 calls) v_of_rho : 2.49s CPU 1.22s WALL ( 6 calls) newd : 0.59s CPU 0.22s WALL ( 6 calls) PAW_pot : 1.12s CPU 0.33s WALL ( 6 calls) mix_rho : 0.10s CPU 0.10s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.02s WALL ( 22 calls) regterg : 1.55s CPU 1.56s WALL ( 10 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 10 calls) addusdens : 0.70s CPU 0.26s WALL ( 5 calls) Called by *egterg: h_psi : 1.45s CPU 1.45s WALL ( 87 calls) s_psi : 0.01s CPU 0.01s WALL ( 87 calls) g_psi : 0.01s CPU 0.01s WALL ( 75 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 85 calls) Called by h_psi: h_psi:pot : 1.44s CPU 1.44s WALL ( 87 calls) h_psi:calbec : 0.02s CPU 0.02s WALL ( 87 calls) vloc_psi : 1.41s CPU 1.41s WALL ( 87 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 87 calls) General routines calbec : 0.05s CPU 0.03s WALL ( 97 calls) fft : 1.08s CPU 1.02s WALL ( 146 calls) fftw : 1.53s CPU 1.43s WALL ( 376 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) PWSCF : 8.16s CPU 5.03s WALL This run was terminated on: 23:52:41 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=