Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:41:35 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 Warning: card &IONS ignored Warning: card / ignored 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 = HSE ( 1 4 12 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 = 2 number of atomic types = 1 number of electrons = 12.00 (up: 7.00, down: 5.00) number of Kohn-Sham states= 8 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 = HSE ( 1 4 12 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 12 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.0547706 0.0547706 0.0547706 ) 2 O tau( 2) = ( -0.0547706 -0.0547706 -0.0547706 ) 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 > 109.15Mb Estimated total allocated dynamical RAM > 436.60Mb Generating pointlists ... new r_m : 0.0783 (alat units) 0.9392 (a.u.) for type 1 Check: negative/imaginary core charge= -0.000243 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.000323 Check: negative starting charge=(component2): -0.000215 starting charge 12.00000, renormalised to 12.00000 negative rho (up, down): 3.227E-04 2.151E-04 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.9 secs per-process dynamical memory: 27.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.64E-04, avg # of iterations = 3.5 negative rho (up, down): 4.955E-05 3.489E-05 total cpu time spent up to now is 1.8 secs ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 band energies (ev): -32.6923 -20.7799 -14.1739 -13.2354 -13.2354 -6.4849 -6.4849 1.4054 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 band energies (ev): -30.5093 -18.7553 -12.1688 -11.3460 -11.3460 -4.5457 -4.5457 -1.6747 highest occupied, lowest unoccupied level (ev): -6.4849 -4.5457 total energy = -67.95768707 Ry Harris-Foulkes estimate = -67.95565441 Ry estimated scf accuracy < 0.05495672 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 = 4.58E-04, avg # of iterations = 2.0 negative rho (up, down): 3.503E-06 2.069E-06 total cpu time spent up to now is 2.4 secs ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 band energies (ev): -32.8249 -19.9727 -13.1691 -13.0931 -13.0931 -6.1958 -6.1958 1.5018 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 band energies (ev): -31.2635 -18.0524 -11.8385 -11.1950 -11.1950 -3.9955 -3.9954 -1.6520 highest occupied, lowest unoccupied level (ev): -6.1958 -3.9955 total energy = -67.96920647 Ry Harris-Foulkes estimate = -67.96567941 Ry estimated scf accuracy < 0.00293416 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.03 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 5.5 Magnetic moment per site: atom: 1 charge: 2.8857 magn: 0.5566 constr: 0.0000 atom: 2 charge: 2.8874 magn: 0.5559 constr: 0.0000 total cpu time spent up to now is 3.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -32.6782 -19.9898 -13.0944 -13.0875 -13.0875 -6.2606 -6.2606 -1.7574 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -31.3269 -18.1041 -12.0181 -11.1600 -11.1600 -3.9296 -3.9296 -1.6556 highest occupied, lowest unoccupied level (ev): -6.2606 -3.9296 ! total energy = -67.96998179 Ry Harris-Foulkes estimate = -67.96959227 Ry estimated scf accuracy < 0.00027622 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.04 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 4.2 secs per-process dynamical memory: 37.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 3.5 total cpu time spent up to now is 8.5 secs ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 band energies (ev): -35.8943 -22.8334 -15.0707 -15.0707 -14.6175 -7.8912 -7.8912 -1.5396 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 band energies (ev): -34.1708 -20.1010 -13.4421 -12.0386 -12.0386 -2.7086 -2.7086 -1.4497 highest occupied, lowest unoccupied level (ev): -7.8912 -2.7086 total energy = -66.83412171 Ry Harris-Foulkes estimate = -66.83460703 Ry estimated scf accuracy < 0.00106600 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.07 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-06, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 2.8728 magn: 0.5748 constr: 0.0000 atom: 2 charge: 2.8792 magn: 0.5721 constr: 0.0000 total cpu time spent up to now is 11.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -35.9920 -22.9264 -15.1590 -15.1590 -14.7050 -8.0044 -8.0044 -1.5335 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -34.2588 -20.1705 -13.5272 -12.0975 -12.0975 -2.7727 -2.7726 -1.4565 highest occupied, lowest unoccupied level (ev): -8.0044 -2.7727 ! total energy = -66.83428296 Ry Harris-Foulkes estimate = -66.83433428 Ry estimated scf accuracy < 0.00015276 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.08 Bohr mag/cell convergence has been achieved in 2 iterations !! total energy = -66.83465568 Ry Harris-Foulkes estimate = -66.83470701 Ry est. exchange err (dexx) = 0.00037273 Ry - averaged Fock potential = 5.57811532 Ry + Fock energy = -2.79328023 Ry EXX self-consistency reached Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01631496 -0.01631496 -0.01631496 atom 2 type 1 force = 0.01631496 0.01631496 0.01631496 Total force = 0.039963 Total SCF correction = 0.024559 SCF correction compared to forces is large: reduce conv_thr to get better values Writing output data file o2.save init_run : 0.65s CPU 0.81s WALL ( 1 calls) electrons : 7.82s CPU 9.89s WALL ( 2 calls) forces : 0.55s CPU 0.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.06s CPU 0.09s WALL ( 1 calls) potinit : 0.37s CPU 0.43s WALL ( 1 calls) Called by electrons: c_bands : 5.63s CPU 7.26s WALL ( 6 calls) sum_band : 0.31s CPU 0.40s WALL ( 6 calls) v_of_rho : 2.46s CPU 2.85s WALL ( 7 calls) mix_rho : 0.07s CPU 0.08s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 34 calls) regterg : 5.60s CPU 7.23s WALL ( 12 calls) Called by sum_band: Called by *egterg: h_psi : 5.48s CPU 7.12s WALL ( 57 calls) g_psi : 0.00s CPU 0.00s WALL ( 43 calls) rdiaghg : 0.02s CPU 0.01s WALL ( 51 calls) Called by h_psi: h_psi:pot : 0.93s CPU 1.16s WALL ( 57 calls) h_psi:calbec : 0.03s CPU 0.06s WALL ( 57 calls) vloc_psi : 0.86s CPU 1.07s WALL ( 57 calls) add_vuspsi : 0.04s CPU 0.03s WALL ( 57 calls) General routines calbec : 0.04s CPU 0.08s WALL ( 71 calls) fft : 0.77s CPU 1.09s WALL ( 158 calls) fftw : 0.86s CPU 1.11s WALL ( 356 calls) fftc : 3.86s CPU 5.11s WALL ( 821 calls) fftcw : 0.46s CPU 0.68s WALL ( 187 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) Parallel routines fft_scatter : 2.94s CPU 4.78s WALL ( 1522 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.10s CPU 0.14s WALL ( 2 calls) vexx : 4.55s CPU 5.95s WALL ( 15 calls) exxenergy : 0.97s CPU 1.22s WALL ( 3 calls) PWSCF : 10.67s CPU 13.36s WALL This run was terminated on: 17:41:48 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=