Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:40: 2 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 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 = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 Any further DFT definition will be discarded Please, verify this is what you really want gamma-point specific algorithms are used Message from routine setup : BEWARE: nonlinear core correction is not consistent with hybrid XC Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used EXX: grid of k+q points same as grid of k-points Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 917 917 227 41757 41757 5201 Max 920 920 230 41764 41764 5206 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 = 320.0000 Ry convergence threshold = 5.0E-04 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 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 read from file: /home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/OPBE1nlcc.RRKJ3 MD5 check sum: 98aaa840951d4fb4252d2544928e2f2f Pseudo is Norm-conserving + core correction, Zval = 6.0 RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential O 6.00 16.00000 ( 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 > 66.92Mb Estimated total allocated dynamical RAM > 267.69Mb Generating pointlists ... new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1 Check: negative/imaginary core charge= -0.000167 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.000329 Check: negative starting charge=(component2): -0.000219 starting charge 6.00000, renormalised to 6.00000 negative rho (up, down): 3.292E-04 2.194E-04 Starting wfc are 4 randomized atomic wfcs total cpu time spent up to now is 0.8 secs per-process dynamical memory: 26.5 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): 4.531E-05 3.906E-05 total cpu time spent up to now is 1.2 secs ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 band energies (ev): -24.3436 -9.3506 -9.3505 -9.3490 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 band energies (ev): -22.3559 -7.5319 -7.5258 -7.5234 highest occupied, lowest unoccupied level (ev): -7.5319 -7.5258 total energy = -33.74791411 Ry Harris-Foulkes estimate = -33.71089232 Ry estimated scf accuracy < 0.08119133 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 = 1.35E-03, avg # of iterations = 1.5 negative rho (up, down): 1.454E-07 3.537E-07 total cpu time spent up to now is 1.7 secs ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 band energies (ev): -24.9121 -10.3964 -10.3958 -8.9185 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 band energies (ev): -21.8668 -7.4463 -6.8959 -6.8896 highest occupied, lowest unoccupied level (ev): -7.4463 -6.8959 total energy = -33.76087932 Ry Harris-Foulkes estimate = -33.75261368 Ry estimated scf accuracy < 0.00682617 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 = 1.14E-04, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 5.9974 magn: 1.9998 constr: 0.0000 total cpu time spent up to now is 2.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -24.9613 -10.6357 -10.6352 -8.5740 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -21.3136 -7.2515 -6.2488 -6.2407 highest occupied, lowest unoccupied level (ev): -7.2515 -6.2488 ! total energy = -33.76217431 Ry Harris-Foulkes estimate = -33.76199144 Ry estimated scf accuracy < 0.00017288 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 2.7 secs per-process dynamical memory: 30.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.59E-06, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 5.9981 magn: 1.9999 constr: 0.0000 total cpu time spent up to now is 4.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -28.7715 -12.9948 -12.9941 -10.7648 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -23.7259 -9.2593 -4.2028 -4.1971 highest occupied, lowest unoccupied level (ev): -9.2593 -4.2028 ! total energy = -33.20099302 Ry Harris-Foulkes estimate = -33.20113257 Ry estimated scf accuracy < 0.00026757 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.03 Bohr mag/cell convergence has been achieved in 1 iterations !! total energy = -33.20116229 Ry Harris-Foulkes estimate = -33.20130184 Ry est. exchange err (dexx) = 0.00016927 Ry - averaged Fock potential = 3.16961066 Ry + Fock energy = -1.58871892 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 = 0.002048 Writing output data file o.save init_run : 0.58s CPU 0.73s WALL ( 1 calls) electrons : 2.63s CPU 3.22s WALL ( 2 calls) forces : 0.35s CPU 0.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.04s WALL ( 1 calls) potinit : 0.35s CPU 0.42s WALL ( 1 calls) Called by electrons: c_bands : 1.26s CPU 1.55s WALL ( 5 calls) sum_band : 0.17s CPU 0.22s WALL ( 5 calls) v_of_rho : 1.64s CPU 1.99s WALL ( 6 calls) mix_rho : 0.04s CPU 0.05s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 30 calls) regterg : 1.24s CPU 1.52s WALL ( 10 calls) Called by sum_band: Called by *egterg: h_psi : 1.24s CPU 1.51s WALL ( 27 calls) g_psi : 0.00s CPU 0.00s WALL ( 15 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 21 calls) Called by h_psi: h_psi:pot : 0.32s CPU 0.39s WALL ( 27 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 27 calls) vloc_psi : 0.30s CPU 0.38s WALL ( 27 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 27 calls) General routines calbec : 0.02s CPU 0.01s WALL ( 41 calls) fft : 0.61s CPU 0.83s WALL ( 137 calls) fftw : 0.33s CPU 0.39s WALL ( 126 calls) fftc : 0.70s CPU 0.89s WALL ( 150 calls) fftcw : 0.20s CPU 0.25s WALL ( 77 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) Parallel routines fft_scatter : 0.91s CPU 1.33s WALL ( 490 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.06s CPU 0.08s WALL ( 2 calls) vexx : 0.92s CPU 1.12s WALL ( 10 calls) exxenergy : 0.23s CPU 0.32s WALL ( 3 calls) PWSCF : 4.23s CPU 5.32s WALL This run was terminated on: 17:40: 7 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=