Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 2:23 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 Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat 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 file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 841 421 105 36747 13007 1653 Max 842 422 106 36748 13010 1658 Sum 3365 1685 421 146989 52035 6619 bravais-lattice index = 1 lattice parameter (alat) = 14.0000 a.u. unit-cell volume = 2744.0000 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 6.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 216.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.2500 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) celldm(1)= 14.000000 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) = ( 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/alat) 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 O read from file: /home/pietro/espresso-svn/pseudo/O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 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 15.99994 O ( 1.00) Starting magnetic structure atomic species magnetization O 0.500 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: 146989 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 52035 G-vectors FFT dimensions: ( 48, 48, 48) Occupations read from input Spin-up 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 Spin-down 1.0000 0.3333 0.3333 0.3333 0.0000 0.0000 Estimated max dynamical RAM per process > 37.57Mb Estimated total allocated dynamical RAM > 150.29Mb Generating pointlists ... new r_m : 0.4125 (alat units) 5.7750 (a.u.) for type 1 Initial potential from superposition of free atoms starting charge 6.00000, renormalised to 6.00000 negative rho (up, down): 2.318E-05 7.728E-06 Starting wfc are 4 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 0.9 secs per-process dynamical memory: 30.4 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 1.5 negative rho (up, down): 3.253E-05 1.467E-05 total cpu time spent up to now is 1.7 secs total energy = -31.48807272 Ry Harris-Foulkes estimate = -31.47571435 Ry estimated scf accuracy < 0.01336124 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 2 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 1.0 negative rho (up, down): 9.862E-04 1.104E-03 total cpu time spent up to now is 2.3 secs total energy = -31.50377461 Ry Harris-Foulkes estimate = -31.48813524 Ry estimated scf accuracy < 0.00756800 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 3 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 1.0 negative rho (up, down): 6.118E-04 9.248E-04 total cpu time spent up to now is 2.8 secs total energy = -31.50423602 Ry Harris-Foulkes estimate = -31.50426443 Ry estimated scf accuracy < 0.00023879 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 4 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 3.98E-06, avg # of iterations = 8.5 negative rho (up, down): 4.117E-04 5.718E-04 total cpu time spent up to now is 3.4 secs total energy = -31.50433635 Ry Harris-Foulkes estimate = -31.50430617 Ry estimated scf accuracy < 0.00000980 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 5 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 1.5 negative rho (up, down): 1.788E-04 3.185E-04 total cpu time spent up to now is 4.0 secs total energy = -31.50434171 Ry Harris-Foulkes estimate = -31.50433814 Ry estimated scf accuracy < 0.00000609 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 6 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 2.0 negative rho (up, down): 1.238E-04 2.215E-04 total cpu time spent up to now is 4.6 secs total energy = -31.50434270 Ry Harris-Foulkes estimate = -31.50434441 Ry estimated scf accuracy < 0.00000055 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 7 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 9.19E-09, avg # of iterations = 2.0 negative rho (up, down): 1.022E-04 1.586E-04 total cpu time spent up to now is 5.2 secs total energy = -31.50434198 Ry Harris-Foulkes estimate = -31.50434287 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 8 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 8.56E-10, avg # of iterations = 1.5 negative rho (up, down): 9.073E-05 1.153E-04 total cpu time spent up to now is 5.8 secs total energy = -31.50434186 Ry Harris-Foulkes estimate = -31.50434198 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 9 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 4.78E-10, avg # of iterations = 2.0 negative rho (up, down): 8.019E-05 4.387E-05 Magnetic moment per site: atom: 1 charge: 5.9995 magn: 2.0001 constr: 0.0000 total cpu time spent up to now is 6.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -25.0597 -10.0345 -10.0345 -10.0345 -0.5792 2.1167 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -21.6728 -6.8528 -6.8528 -6.8528 -0.4733 2.2715 highest occupied, lowest unoccupied level (ev): -6.8528 -0.5792 ! total energy = -31.50434356 Ry Harris-Foulkes estimate = -31.50434187 Ry estimated scf accuracy < 1.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -37.61409973 Ry hartree contribution = 20.01361361 Ry xc contribution = -6.60794960 Ry ewald contribution = -7.29590784 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell convergence has been achieved in 9 iterations Writing output data file pwscf.save init_run : 0.69s CPU 0.88s WALL ( 1 calls) electrons : 5.07s CPU 5.42s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.03s WALL ( 1 calls) potinit : 0.34s CPU 0.43s WALL ( 1 calls) Called by electrons: c_bands : 0.58s CPU 0.59s WALL ( 10 calls) sum_band : 1.35s CPU 1.45s WALL ( 10 calls) v_of_rho : 2.54s CPU 2.76s WALL ( 10 calls) newd : 0.51s CPU 0.56s WALL ( 10 calls) mix_rho : 0.22s CPU 0.24s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 42 calls) cegterg : 0.56s CPU 0.57s WALL ( 20 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 20 calls) addusdens : 0.91s CPU 0.96s WALL ( 10 calls) Called by *egterg: h_psi : 0.46s CPU 0.47s WALL ( 75 calls) s_psi : 0.01s CPU 0.01s WALL ( 75 calls) g_psi : 0.00s CPU 0.00s WALL ( 53 calls) cdiaghg : 0.00s CPU 0.01s WALL ( 71 calls) Called by h_psi: h_psi:pot : 0.46s CPU 0.47s WALL ( 75 calls) h_psi:calbec : 0.02s CPU 0.02s WALL ( 75 calls) vloc_psi : 0.42s CPU 0.44s WALL ( 75 calls) add_vuspsi : 0.02s CPU 0.01s WALL ( 75 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 95 calls) fft : 1.22s CPU 1.47s WALL ( 307 calls) ffts : 0.03s CPU 0.05s WALL ( 40 calls) fftw : 0.39s CPU 0.42s WALL ( 762 calls) interpolate : 0.24s CPU 0.27s WALL ( 40 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) Parallel routines fft_scatter : 0.71s CPU 0.94s WALL ( 1109 calls) PWSCF : 5.88s CPU 6.43s WALL This run was terminated on: 15: 2:29 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=