Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 2:29 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 gamma-point specific algorithms are used 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 840 419 104 36744 13005 1648 Max 842 422 106 36750 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: 73495 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 26018 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 > 23.77Mb Estimated total allocated dynamical RAM > 95.08Mb 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 0.8 secs per-process dynamical memory: 25.9 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 1.5 negative rho (up, down): 3.253E-05 1.429E-05 total cpu time spent up to now is 1.3 secs total energy = -31.48807253 Ry Harris-Foulkes estimate = -31.47571603 Ry estimated scf accuracy < 0.01335043 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): 9.878E-04 1.102E-03 total cpu time spent up to now is 1.8 secs total energy = -31.50377219 Ry Harris-Foulkes estimate = -31.48813419 Ry estimated scf accuracy < 0.00756381 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): 6.171E-04 9.226E-04 total cpu time spent up to now is 2.2 secs total energy = -31.50423735 Ry Harris-Foulkes estimate = -31.50426354 Ry estimated scf accuracy < 0.00023510 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 = 3.92E-06, avg # of iterations = 8.0 negative rho (up, down): 4.101E-04 5.695E-04 total cpu time spent up to now is 2.7 secs total energy = -31.50433654 Ry Harris-Foulkes estimate = -31.50430598 Ry estimated scf accuracy < 0.00000937 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 = 1.56E-07, avg # of iterations = 1.5 negative rho (up, down): 1.733E-04 3.151E-04 total cpu time spent up to now is 3.1 secs total energy = -31.50434158 Ry Harris-Foulkes estimate = -31.50433814 Ry estimated scf accuracy < 0.00000599 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 = 9.98E-08, avg # of iterations = 2.0 negative rho (up, down): 1.249E-04 2.222E-04 total cpu time spent up to now is 3.5 secs total energy = -31.50434276 Ry Harris-Foulkes estimate = -31.50434442 Ry estimated scf accuracy < 0.00000043 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 = 7.10E-09, avg # of iterations = 2.0 negative rho (up, down): 1.029E-04 1.589E-04 total cpu time spent up to now is 4.0 secs total energy = -31.50434198 Ry Harris-Foulkes estimate = -31.50434288 Ry estimated scf accuracy < 0.00000004 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 = 6.32E-10, avg # of iterations = 1.5 negative rho (up, down): 9.069E-05 1.151E-04 total cpu time spent up to now is 4.4 secs total energy = -31.50434187 Ry Harris-Foulkes estimate = -31.50434199 Ry estimated scf accuracy < 0.00000002 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 = 3.09E-10, avg # of iterations = 2.0 negative rho (up, down): 8.019E-05 4.386E-05 Magnetic moment per site: atom: 1 charge: 5.9995 magn: 2.0001 constr: 0.0000 total cpu time spent up to now is 4.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3310 PWs) bands (ev): -25.0597 -10.0346 -10.0346 -10.0346 -0.5792 2.1166 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3310 PWs) bands (ev): -21.6728 -6.8528 -6.8528 -6.8528 -0.4733 2.2745 highest occupied, lowest unoccupied level (ev): -6.8528 -0.5792 ! total energy = -31.50434356 Ry Harris-Foulkes estimate = -31.50434187 Ry estimated scf accuracy < 2.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -37.61410357 Ry hartree contribution = 20.01361910 Ry xc contribution = -6.60795125 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 : 0.63s CPU 0.70s WALL ( 1 calls) electrons : 3.97s CPU 4.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.34s CPU 0.36s WALL ( 1 calls) Called by electrons: c_bands : 0.30s CPU 0.31s WALL ( 10 calls) sum_band : 0.79s CPU 0.85s WALL ( 10 calls) v_of_rho : 2.51s CPU 2.58s WALL ( 10 calls) newd : 0.27s CPU 0.29s WALL ( 10 calls) mix_rho : 0.19s CPU 0.21s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 42 calls) regterg : 0.29s CPU 0.30s WALL ( 20 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 20 calls) addusdens : 0.42s CPU 0.44s WALL ( 10 calls) Called by *egterg: h_psi : 0.25s CPU 0.25s WALL ( 75 calls) s_psi : 0.00s CPU 0.01s WALL ( 75 calls) g_psi : 0.00s CPU 0.00s WALL ( 53 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 71 calls) Called by h_psi: h_psi:pot : 0.25s CPU 0.25s WALL ( 75 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 75 calls) vloc_psi : 0.24s CPU 0.24s WALL ( 75 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 75 calls) General routines calbec : 0.02s CPU 0.01s WALL ( 95 calls) fft : 1.24s CPU 1.35s WALL ( 307 calls) ffts : 0.05s CPU 0.05s WALL ( 40 calls) fftw : 0.23s CPU 0.22s WALL ( 398 calls) interpolate : 0.26s CPU 0.26s WALL ( 40 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) Parallel routines fft_scatter : 0.68s CPU 0.76s WALL ( 745 calls) PWSCF : 4.72s CPU 4.96s WALL This run was terminated on: 15: 2:34 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=