Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:41:50 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 b3lyp-O.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 IMPORTANT: XC functional enforced from input : Exchange-correlation = B3LYP ( 7 12 9 7 0 0) EXX-fraction = 0.20 Any further DFT definition will be discarded Please, verify this is what you really want gamma-point specific algorithms are used EXX: grid of k+q points same as grid of k-points G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 3673 3673 917 167037 167037 20815 bravais-lattice index = 1 lattice parameter (alat) = 12.0000 a.u. unit-cell volume = 1728.0000 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 6.00 (up: 4.00, down: 2.00) number of Kohn-Sham states= 4 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry cutoff for Fock operator = 160.0000 Ry convergence threshold = 5.0E-04 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = B3LYP ( 7 12 9 7 0 0) EXX-fraction = 0.20 celldm(1)= 12.000000 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/fs395/scratch/QE/espresso/test-suite/..//pseudo/O.blyp-mt.UPF MD5 check sum: c45e57fb60a4aba32d51192b46cad255 Pseudo is Norm-conserving, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 285 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential O 6.00 16.00000 O ( 1.00) Starting magnetic structure atomic species magnetization O 0.200 No symmetry found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.0157477 0.0314954 0.0472432 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72) Estimated max dynamical RAM per process > 161.10MB Generating pointlists ... new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.005131 Check: negative starting charge=(component2): -0.003420 starting charge 6.00000, renormalised to 6.00000 negative rho (up, down): 5.131E-03 3.420E-03 Starting wfc are 4 randomized atomic wfcs total cpu time spent up to now is 0.7 secs per-process dynamical memory: 77.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 9.185E-04 7.308E-04 total cpu time spent up to now is 1.2 secs total energy = -31.68238455 Ry Harris-Foulkes estimate = -31.64479550 Ry estimated scf accuracy < 0.08186562 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-03, avg # of iterations = 1.0 negative rho (up, down): 4.902E-06 7.198E-06 total cpu time spent up to now is 1.8 secs total energy = -31.69789490 Ry Harris-Foulkes estimate = -31.68756154 Ry estimated scf accuracy < 0.00742624 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.01 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 5.9980 magn: 1.9998 constr: 0.0000 total cpu time spent up to now is 2.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -24.5336 -10.3940 -10.3930 -8.3836 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -20.9007 -7.1869 -5.8151 -5.8138 highest occupied, lowest unoccupied level (ev): -7.1869 -5.8151 ! total energy = -31.69939396 Ry Harris-Foulkes estimate = -31.69943431 Ry estimated scf accuracy < 0.00038653 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell convergence has been achieved in 3 iterations EXX: now go back to refine exchange calculation total cpu time spent up to now is 2.8 secs per-process dynamical memory: 78.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.72E-06, avg # of iterations = 1.0 total cpu time spent up to now is 4.4 secs total energy = -31.66512733 Ry Harris-Foulkes estimate = -31.66555998 Ry estimated scf accuracy < 0.00059446 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-06, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 5.9983 magn: 1.9999 constr: 0.0000 total cpu time spent up to now is 5.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -27.5109 -12.1864 -12.1857 -10.0630 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -22.8437 -8.6935 -4.2690 -4.2670 highest occupied, lowest unoccupied level (ev): -8.6935 -4.2690 ! total energy = -31.66527391 Ry Harris-Foulkes estimate = -31.66535007 Ry estimated scf accuracy < 0.00009599 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell convergence has been achieved in 2 iterations !! total energy = -31.66533004 Ry Harris-Foulkes estimate = -31.66540620 Ry est. exchange err (dexx) = 0.00005613 Ry - averaged Fock potential = 2.54178093 Ry + Fock energy = -1.27314699 Ry EXX self-consistency reached Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000145 Writing output data file pwscf.save init_run : 1.07s CPU 0.65s WALL ( 1 calls) electrons : 8.15s CPU 4.40s WALL ( 2 calls) forces : 0.06s CPU 0.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.07s CPU 0.06s WALL ( 1 calls) potinit : 0.80s CPU 0.38s WALL ( 1 calls) Called by electrons: c_bands : 3.34s CPU 1.97s WALL ( 6 calls) sum_band : 0.56s CPU 0.44s WALL ( 6 calls) v_of_rho : 5.60s CPU 2.35s WALL ( 7 calls) mix_rho : 0.10s CPU 0.14s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.01s WALL ( 34 calls) regterg : 3.33s CPU 1.96s WALL ( 12 calls) Called by sum_band: Called by *egterg: h_psi : 3.26s CPU 1.93s WALL ( 32 calls) g_psi : 0.01s CPU 0.01s WALL ( 18 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 26 calls) Called by h_psi: h_psi:pot : 0.81s CPU 0.81s WALL ( 32 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 32 calls) vloc_psi : 0.80s CPU 0.81s WALL ( 32 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 32 calls) General routines calbec : 0.01s CPU 0.00s WALL ( 46 calls) fft : 1.31s CPU 1.30s WALL ( 142 calls) fftw : 0.90s CPU 0.86s WALL ( 150 calls) fftc : 1.89s CPU 0.80s WALL ( 240 calls) fftcw : 0.59s CPU 0.31s WALL ( 116 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.06s CPU 0.04s WALL ( 2 calls) vexx : 2.45s CPU 1.12s WALL ( 16 calls) exxenergy : 0.67s CPU 0.25s WALL ( 3 calls) PWSCF : 10.84s CPU 5.81s WALL This run was terminated on: 23:41:56 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=