Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 9:24 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 Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Fixed quantization axis for GGA: 1.000000 0.000000 0.000000 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 105 34 13 1399 266 64 Max 106 35 14 1402 267 65 Sum 421 139 55 5601 1067 259 bravais-lattice index = 2 lattice parameter (alat) = 6.4800 a.u. unit-cell volume = 68.0244 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 24.0000 Ry charge density cutoff = 288.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) Noncollinear calculation without spin-orbit celldm(1)= 6.480000 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) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 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: /home/pietro/espresso-svn/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 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 atomic species valence mass pseudopotential Ni 10.00 58.69000 Ni( 1.00) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 144 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25) Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 5.59Mb Estimated total allocated dynamical RAM > 22.34Mb Generating pointlists ... new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1 Check: negative/imaginary core charge= -0.000016 0.000000 Initial potential from superposition of free atoms starting charge 9.99954, renormalised to 10.00000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.865022 magnetization : 0.886502 0.000000 0.000000 magnetization/charge: 0.100000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.886502 90.000000 0.000000 ============================================================================== Starting wfc are 12 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 1.0 secs per-process dynamical memory: 11.9 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 3.6 secs total energy = -85.73608820 Ry Harris-Foulkes estimate = -85.96920259 Ry estimated scf accuracy < 0.31546347 Ry total magnetization = 0.82 0.00 -0.00 Bohr mag/cell absolute magnetization = 0.83 Bohr mag/cell iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-03, avg # of iterations = 2.0 total cpu time spent up to now is 5.3 secs total energy = -85.80772532 Ry Harris-Foulkes estimate = -86.01662469 Ry estimated scf accuracy < 0.46842544 Ry total magnetization = 0.49 0.00 -0.00 Bohr mag/cell absolute magnetization = 0.54 Bohr mag/cell iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-03, avg # of iterations = 1.2 total cpu time spent up to now is 6.5 secs total energy = -85.89156984 Ry Harris-Foulkes estimate = -85.89108518 Ry estimated scf accuracy < 0.00020217 Ry total magnetization = 0.62 0.00 -0.00 Bohr mag/cell absolute magnetization = 0.69 Bohr mag/cell iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 3.5 total cpu time spent up to now is 9.2 secs total energy = -85.89206557 Ry Harris-Foulkes estimate = -85.89205216 Ry estimated scf accuracy < 0.00004287 Ry total magnetization = 0.62 -0.00 -0.00 Bohr mag/cell absolute magnetization = 0.71 Bohr mag/cell iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 10.3 secs total energy = -85.89206966 Ry Harris-Foulkes estimate = -85.89206738 Ry estimated scf accuracy < 0.00000924 Ry total magnetization = 0.62 0.00 0.00 Bohr mag/cell absolute magnetization = 0.71 Bohr mag/cell iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-08, avg # of iterations = 2.0 total cpu time spent up to now is 11.7 secs total energy = -85.89207377 Ry Harris-Foulkes estimate = -85.89207302 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 0.61 0.00 0.00 Bohr mag/cell absolute magnetization = 0.71 Bohr mag/cell iteration # 7 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 13.0 secs total energy = -85.89207377 Ry Harris-Foulkes estimate = -85.89207378 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 0.61 -0.00 -0.00 Bohr mag/cell absolute magnetization = 0.71 Bohr mag/cell iteration # 8 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 1.8 total cpu time spent up to now is 14.4 secs total energy = -85.89207381 Ry Harris-Foulkes estimate = -85.89207381 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 0.61 0.00 -0.00 Bohr mag/cell absolute magnetization = 0.71 Bohr mag/cell iteration # 9 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-10, avg # of iterations = 1.0 total cpu time spent up to now is 15.6 secs total energy = -85.89207382 Ry Harris-Foulkes estimate = -85.89207382 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 0.61 -0.00 0.00 Bohr mag/cell absolute magnetization = 0.71 Bohr mag/cell iteration # 10 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 1.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.685468 magnetization : 0.654991 -0.000000 -0.000000 magnetization/charge: 0.075412 -0.000000 -0.000000 polar coord.: r, theta, phi [deg] : 0.654991 90.000000 -0.000000 ============================================================================== total cpu time spent up to now is 16.8 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 15.7904 ev ! total energy = -85.89207382 Ry Harris-Foulkes estimate = -85.89207382 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 0.62383101 Ry hartree contribution = 14.40931615 Ry xc contribution = -30.17111628 Ry ewald contribution = -70.75404435 Ry smearing contrib. (-TS) = -0.00006034 Ry total magnetization = 0.61 0.00 -0.00 Bohr mag/cell absolute magnetization = 0.71 Bohr mag/cell convergence has been achieved in 10 iterations Writing output data file ni.save init_run : 0.60s CPU 0.87s WALL ( 1 calls) electrons : 14.02s CPU 15.80s WALL ( 1 calls) Called by init_run: wfcinit : 0.34s CPU 0.43s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 12.15s CPU 13.55s WALL ( 10 calls) sum_band : 1.60s CPU 1.95s WALL ( 10 calls) v_of_rho : 0.16s CPU 0.18s WALL ( 11 calls) newd : 0.11s CPU 0.13s WALL ( 11 calls) mix_rho : 0.02s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 3024 calls) cegterg : 11.90s CPU 13.27s WALL ( 1440 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.16s WALL ( 1440 calls) addusdens : 0.25s CPU 0.28s WALL ( 10 calls) Called by *egterg: h_psi : 5.44s CPU 6.18s WALL ( 4385 calls) s_psi : 0.35s CPU 0.45s WALL ( 4385 calls) g_psi : 0.02s CPU 0.02s WALL ( 2801 calls) cdiaghg : 4.02s CPU 4.42s WALL ( 4241 calls) Called by h_psi: h_psi:pot : 5.42s CPU 6.15s WALL ( 4385 calls) h_psi:calbec : 0.41s CPU 0.45s WALL ( 4385 calls) vloc_psi : 4.54s CPU 5.18s WALL ( 4385 calls) add_vuspsi : 0.47s CPU 0.50s WALL ( 4385 calls) General routines calbec : 0.53s CPU 0.62s WALL ( 5825 calls) fft : 0.08s CPU 0.12s WALL ( 517 calls) ffts : 0.00s CPU 0.00s WALL ( 84 calls) fftw : 3.74s CPU 4.48s WALL ( 307168 calls) interpolate : 0.01s CPU 0.01s WALL ( 84 calls) davcio : 0.00s CPU 0.00s WALL ( 144 calls) Parallel routines fft_scatter : 1.66s CPU 2.14s WALL ( 307769 calls) PWSCF : 15.01s CPU 17.14s WALL This run was terminated on: 15: 9:41 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=