Program PWSCF v.5.0.2 (svn rev. 9656) starts on 23May2014 at 12:43:52 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.php Parallel version (MPI & OpenMP), running on 48 processor cores Number of MPI processes: 48 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 48 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 Waiting for input... Reading input from standard input file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 7 2 417 101 17 Max 22 8 3 421 110 22 Sum 967 379 121 20107 5029 941 bravais-lattice index = 0 lattice parameter (alat) = 7.9266 a.u. unit-cell volume = 124.5113 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 11 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 450.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.926648 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) = ( 0.000000 0.500000 0.500000 ) a(2) = ( 0.500000 0.000000 0.500000 ) a(3) = ( 0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 1.000000 1.000000 ) b(2) = ( 1.000000 -1.000000 1.000000 ) b(3) = ( 1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ni read from file: ./Ni.pz-nd-rrkjus.UPF MD5 check sum: bf64e4f20c74808dea28321d1ca350c3 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./O.pz-rrkjus.UPF MD5 check sum: 24fb942a68ef5d262e498166c462ef4a 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 Ni 10.00 1.00000 Ni( 1.00) O 6.00 1.00000 O ( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 O tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) number of k points= 8 gaussian smearing, width (Ry)= 0.0150 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.2500000 k( 3) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000 k( 4) = ( 0.5000000 0.0000000 0.0000000), wk = 0.1875000 k( 5) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.7500000 k( 6) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.3750000 k( 7) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0937500 k( 8) = ( -1.0000000 0.5000000 0.0000000), wk = 0.1875000 Dense grid: 20107 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 5029 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 15, 11) NL pseudopotentials 0.01 Mb ( 15, 26) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 419) G-vector shells 0.00 Mb ( 183) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.00 Mb ( 2, 2) Each matrix 0.00 Mb ( 26, 11) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000016 0.000000 Initial potential from superposition of free atoms starting charge 15.99966, renormalised to 16.00000 Starting wfc are 10 randomized atomic wfcs total cpu time spent up to now is 103.3 secs per-process dynamical memory: 13.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 104.9 secs total energy = -117.02205439 Ry Harris-Foulkes estimate = -117.68162138 Ry estimated scf accuracy < 0.80778012 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 CG style diagonalization ethr = 5.05E-03, avg # of iterations = 3.8 total cpu time spent up to now is 106.4 secs total energy = -116.88206716 Ry Harris-Foulkes estimate = -118.47287231 Ry estimated scf accuracy < 4.69724946 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 CG style diagonalization ethr = 5.05E-03, avg # of iterations = 3.6 total cpu time spent up to now is 108.8 secs total energy = -117.51214857 Ry Harris-Foulkes estimate = -117.51446321 Ry estimated scf accuracy < 0.00617515 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 CG style diagonalization ethr = 3.86E-05, avg # of iterations = 4.1 total cpu time spent up to now is 109.7 secs total energy = -117.51580846 Ry Harris-Foulkes estimate = -117.51610816 Ry estimated scf accuracy < 0.00080152 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 CG style diagonalization ethr = 5.01E-06, avg # of iterations = 3.5 total cpu time spent up to now is 110.8 secs total energy = -117.51599104 Ry Harris-Foulkes estimate = -117.51600012 Ry estimated scf accuracy < 0.00002280 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 CG style diagonalization ethr = 1.42E-07, avg # of iterations = 3.6 total cpu time spent up to now is 111.8 secs total energy = -117.51599568 Ry Harris-Foulkes estimate = -117.51599658 Ry estimated scf accuracy < 0.00000243 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 CG style diagonalization ethr = 1.52E-08, avg # of iterations = 3.2 total cpu time spent up to now is 112.8 secs total energy = -117.51599634 Ry Harris-Foulkes estimate = -117.51599668 Ry estimated scf accuracy < 0.00000133 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 CG style diagonalization ethr = 8.33E-09, avg # of iterations = 3.0 total cpu time spent up to now is 113.9 secs total energy = -117.51599645 Ry Harris-Foulkes estimate = -117.51599647 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 CG style diagonalization ethr = 3.02E-10, avg # of iterations = 3.2 total cpu time spent up to now is 115.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev): -8.6372 8.3343 8.3343 8.3343 9.5687 9.5687 9.5687 9.6995 9.6995 12.9867 29.1485 k = 0.2500 0.2500-0.2500 ( 631 PWs) bands (ev): -8.0066 5.3386 6.7933 6.7933 9.9647 9.9647 10.1631 11.4663 11.4663 15.6220 23.5537 k =-0.5000-0.5000 0.5000 ( 628 PWs) bands (ev): -7.2500 3.2991 5.9984 5.9984 10.3751 10.3751 10.7460 12.5486 12.5486 17.0024 21.1747 k = 0.5000 0.0000 0.0000 ( 632 PWs) bands (ev): -7.8689 5.0436 7.3596 7.3596 9.0780 9.8896 10.5791 10.5791 10.9447 16.7494 24.4608 k =-0.2500-0.7500 0.7500 ( 637 PWs) bands (ev): -7.2200 4.3093 5.7602 6.4266 9.6999 10.4854 10.6847 11.3746 11.3919 18.8106 21.0789 k = 0.0000-0.5000 0.5000 ( 636 PWs) bands (ev): -7.3757 4.3146 5.9826 6.1234 10.1595 10.2934 10.6233 10.8070 12.4670 18.3368 22.2542 k =-1.0000 0.0000 0.0000 ( 636 PWs) bands (ev): -7.1755 4.5246 7.0729 7.0729 8.6060 10.0831 10.6169 10.6501 10.6501 17.5579 21.7442 k =-1.0000 0.5000 0.0000 ( 648 PWs) bands (ev): -7.0693 5.3288 5.3288 5.7060 10.2489 10.2489 10.4862 10.6508 11.3024 19.8042 21.9728 the Fermi energy is 11.3457 ev ! total energy = -117.51599646 Ry Harris-Foulkes estimate = -117.51599646 Ry estimated scf accuracy < 7.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -7.96191447 Ry hartree contribution = 21.97996832 Ry xc contribution = -36.36447840 Ry ewald contribution = -95.16117708 Ry smearing contrib. (-TS) = -0.00839482 Ry convergence has been achieved in 9 iterations Writing output data file nio_pm.save init_run : 0.66s CPU 1.10s WALL ( 1 calls) electrons : 10.52s CPU 11.81s WALL ( 1 calls) Called by init_run: wfcinit : 0.51s CPU 0.55s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 6.92s CPU 7.07s WALL ( 9 calls) sum_band : 3.18s CPU 3.23s WALL ( 9 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 10 calls) newd : 0.01s CPU 0.02s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 152 calls) ccgdiagg : 1.39s CPU 1.42s WALL ( 72 calls) wfcrot : 6.04s CPU 6.08s WALL ( 72 calls) Called by *cgdiagg: h_psi : 6.21s CPU 6.23s WALL ( 2084 calls) s_psi : 0.01s CPU 0.01s WALL ( 4096 calls) cdiaghg : 0.10s CPU 0.10s WALL ( 72 calls) Called by h_psi: add_vuspsi : 0.03s CPU 0.01s WALL ( 2084 calls) General routines calbec : 1.01s CPU 1.02s WALL ( 4168 calls) fft : 0.02s CPU 0.02s WALL ( 86 calls) ffts : 0.00s CPU 0.00s WALL ( 19 calls) fftw : 9.22s CPU 9.28s WALL ( 6400 calls) interpolate : 0.00s CPU 0.01s WALL ( 19 calls) davcio : 0.00s CPU 0.16s WALL ( 224 calls) Parallel routines fft_scatter : 9.17s CPU 9.21s WALL ( 6505 calls) PWSCF : 0m24.43s CPU 2m 0.97s WALL This run was terminated on: 12:45:53 23May2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 5419094 resources: utime ~3418s, stime ~48s, Rss ~24200, inblocks ~826793, outblocks ~222662