Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:32 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.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 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= 9 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 PZ NOGX NOGC ( 1 1 0 0 0 0) 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.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 atomic species valence mass pseudopotential Ni 10.00 58.69000 Ni( 1.00) Starting magnetic structure atomic species magnetization Ni 0.700 48 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= 60 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039062 k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0117188 k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0117188 k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0117188 k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0117188 k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0117188 k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0117188 k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0117188 k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0117188 k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0234375 k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0234375 k( 12) = ( 0.0625000 0.1875000 0.5625000), wk = 0.0234375 k( 13) = ( 0.0625000 0.1875000 0.6875000), wk = 0.0234375 k( 14) = ( 0.0625000 0.1875000 0.8125000), wk = 0.0234375 k( 15) = ( 0.0625000 0.1875000 0.9375000), wk = 0.0234375 k( 16) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0117188 k( 17) = ( 0.0625000 0.3125000 0.4375000), wk = 0.0234375 k( 18) = ( 0.0625000 0.3125000 0.5625000), wk = 0.0234375 k( 19) = ( 0.0625000 0.3125000 0.6875000), wk = 0.0234375 k( 20) = ( 0.0625000 0.3125000 0.8125000), wk = 0.0234375 k( 21) = ( 0.0625000 0.3125000 0.9375000), wk = 0.0234375 k( 22) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0117188 k( 23) = ( 0.0625000 0.4375000 0.5625000), wk = 0.0234375 k( 24) = ( 0.0625000 0.4375000 0.6875000), wk = 0.0234375 k( 25) = ( 0.0625000 0.4375000 0.8125000), wk = 0.0234375 k( 26) = ( 0.0625000 0.4375000 0.9375000), wk = 0.0234375 k( 27) = ( 0.0625000 0.5625000 0.5625000), wk = 0.0117188 k( 28) = ( 0.0625000 0.5625000 0.6875000), wk = 0.0234375 k( 29) = ( 0.0625000 0.5625000 0.8125000), wk = 0.0234375 k( 30) = ( 0.0625000 0.6875000 0.6875000), wk = 0.0117188 k( 31) = ( 0.0625000 0.6875000 0.8125000), wk = 0.0234375 k( 32) = ( 0.0625000 0.8125000 0.8125000), wk = 0.0117188 k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039062 k( 34) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0117188 k( 35) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0117188 k( 36) = ( 0.1875000 0.1875000 0.5625000), wk = 0.0117188 k( 37) = ( 0.1875000 0.1875000 0.6875000), wk = 0.0117188 k( 38) = ( 0.1875000 0.1875000 0.8125000), wk = 0.0117188 k( 39) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0117188 k( 40) = ( 0.1875000 0.3125000 0.4375000), wk = 0.0234375 k( 41) = ( 0.1875000 0.3125000 0.5625000), wk = 0.0234375 k( 42) = ( 0.1875000 0.3125000 0.6875000), wk = 0.0234375 k( 43) = ( 0.1875000 0.3125000 0.8125000), wk = 0.0234375 k( 44) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0117188 k( 45) = ( 0.1875000 0.4375000 0.5625000), wk = 0.0234375 k( 46) = ( 0.1875000 0.4375000 0.6875000), wk = 0.0234375 k( 47) = ( 0.1875000 0.4375000 0.8125000), wk = 0.0234375 k( 48) = ( 0.1875000 0.5625000 0.5625000), wk = 0.0117188 k( 49) = ( 0.1875000 0.5625000 0.6875000), wk = 0.0234375 k( 50) = ( 0.1875000 0.6875000 0.6875000), wk = 0.0117188 k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039062 k( 52) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0117188 k( 53) = ( 0.3125000 0.3125000 0.5625000), wk = 0.0117188 k( 54) = ( 0.3125000 0.3125000 0.6875000), wk = 0.0117188 k( 55) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0117188 k( 56) = ( 0.3125000 0.4375000 0.5625000), wk = 0.0234375 k( 57) = ( 0.3125000 0.4375000 0.6875000), wk = 0.0234375 k( 58) = ( 0.3125000 0.5625000 0.5625000), wk = 0.0117188 k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039062 k( 60) = ( 0.4375000 0.4375000 0.5625000), wk = 0.0117188 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 > 2.01Mb Estimated total allocated dynamical RAM > 8.04Mb Generating pointlists ... new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1 Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 9.99966, renormalised to 10.00000 Starting wfc are 6 randomized atomic wfcs + 3 random wfc total cpu time spent up to now is 0.5 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 1.0 secs total energy = -85.35981487 Ry Harris-Foulkes estimate = -85.36495636 Ry estimated scf accuracy < 0.90084164 Ry total magnetization = 1.84 Bohr mag/cell absolute magnetization = 1.86 Bohr mag/cell iteration # 2 ecut= 24.00 Ry beta=0.70 CG style diagonalization ethr = 9.01E-03, avg # of iterations = 3.2 total cpu time spent up to now is 1.3 secs total energy = -85.54090502 Ry Harris-Foulkes estimate = -85.82955546 Ry estimated scf accuracy < 0.87076119 Ry total magnetization = 0.68 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 3 ecut= 24.00 Ry beta=0.70 CG style diagonalization ethr = 8.71E-03, avg # of iterations = 3.0 total cpu time spent up to now is 1.6 secs total energy = -85.71085888 Ry Harris-Foulkes estimate = -85.68409558 Ry estimated scf accuracy < 0.04303146 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.10 Bohr mag/cell iteration # 4 ecut= 24.00 Ry beta=0.70 CG style diagonalization ethr = 4.30E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1.9 secs total energy = -85.72220420 Ry Harris-Foulkes estimate = -85.72165826 Ry estimated scf accuracy < 0.00125898 Ry total magnetization = 0.62 Bohr mag/cell absolute magnetization = 0.74 Bohr mag/cell iteration # 5 ecut= 24.00 Ry beta=0.70 CG style diagonalization ethr = 1.26E-05, avg # of iterations = 3.4 total cpu time spent up to now is 2.3 secs total energy = -85.72251605 Ry Harris-Foulkes estimate = -85.72238263 Ry estimated scf accuracy < 0.00011729 Ry total magnetization = 0.62 Bohr mag/cell absolute magnetization = 0.71 Bohr mag/cell iteration # 6 ecut= 24.00 Ry beta=0.70 CG style diagonalization ethr = 1.17E-06, avg # of iterations = 3.4 total cpu time spent up to now is 2.7 secs total energy = -85.72256135 Ry Harris-Foulkes estimate = -85.72257028 Ry estimated scf accuracy < 0.00002956 Ry total magnetization = 0.62 Bohr mag/cell absolute magnetization = 0.69 Bohr mag/cell iteration # 7 ecut= 24.00 Ry beta=0.70 CG style diagonalization ethr = 2.96E-07, avg # of iterations = 3.1 total cpu time spent up to now is 3.0 secs total energy = -85.72256746 Ry Harris-Foulkes estimate = -85.72256728 Ry estimated scf accuracy < 0.00000083 Ry total magnetization = 0.62 Bohr mag/cell absolute magnetization = 0.69 Bohr mag/cell iteration # 8 ecut= 24.00 Ry beta=0.70 CG style diagonalization ethr = 8.32E-09, avg # of iterations = 3.3 total cpu time spent up to now is 3.3 secs total energy = -85.72256762 Ry Harris-Foulkes estimate = -85.72256757 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 0.62 Bohr mag/cell absolute magnetization = 0.69 Bohr mag/cell iteration # 9 ecut= 24.00 Ry beta=0.70 CG style diagonalization ethr = 1.20E-09, avg # of iterations = 3.1 Magnetic moment per site: atom: 1 charge: 8.6888 magn: 0.6538 constr: 0.0000 total cpu time spent up to now is 3.7 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 15.2988 ev ! total energy = -85.72256763 Ry Harris-Foulkes estimate = -85.72256763 Ry estimated scf accuracy < 9.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 0.29267440 Ry hartree contribution = 14.34696671 Ry xc contribution = -29.60851062 Ry ewald contribution = -70.75404435 Ry smearing contrib. (-TS) = 0.00034624 Ry total magnetization = 0.62 Bohr mag/cell absolute magnetization = 0.69 Bohr mag/cell convergence has been achieved in 9 iterations 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 = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -22.01 -0.00014963 -0.00000000 -0.00000000 -22.01 -0.00 -0.00 -0.00000000 -0.00014963 0.00000000 -0.00 -22.01 0.00 -0.00000000 0.00000000 -0.00014963 -0.00 0.00 -22.01 Writing output data file ni.save init_run : 0.28s CPU 0.35s WALL ( 1 calls) electrons : 2.67s CPU 3.23s WALL ( 1 calls) forces : 0.05s CPU 0.05s WALL ( 1 calls) stress : 0.14s CPU 0.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.07s CPU 0.06s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 2.21s CPU 2.73s WALL ( 9 calls) sum_band : 0.34s CPU 0.36s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 10 calls) newd : 0.09s CPU 0.09s WALL ( 10 calls) mix_rho : 0.00s CPU 0.00s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 2520 calls) ccgdiagg : 1.77s CPU 2.18s WALL ( 1080 calls) wfcrot : 0.44s CPU 0.55s WALL ( 1080 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 1080 calls) addusdens : 0.10s CPU 0.11s WALL ( 9 calls) Called by *cgdiagg: h_psi : 1.24s CPU 1.57s WALL ( 24739 calls) s_psi : 0.21s CPU 0.26s WALL ( 48398 calls) cdiaghg : 0.06s CPU 0.06s WALL ( 1080 calls) Called by h_psi: h_psi:pot : 1.21s CPU 1.53s WALL ( 24739 calls) h_psi:calbec : 0.18s CPU 0.25s WALL ( 24739 calls) vloc_psi : 0.87s CPU 1.06s WALL ( 24739 calls) add_vuspsi : 0.10s CPU 0.15s WALL ( 24739 calls) h_1psi : 1.11s CPU 1.41s WALL ( 23659 calls) General routines calbec : 0.39s CPU 0.47s WALL ( 50078 calls) fft : 0.02s CPU 0.04s WALL ( 170 calls) ffts : 0.00s CPU 0.00s WALL ( 38 calls) fftw : 0.81s CPU 0.94s WALL ( 76478 calls) interpolate : 0.00s CPU 0.00s WALL ( 38 calls) davcio : 0.00s CPU 0.00s WALL ( 120 calls) Parallel routines fft_scatter : 0.33s CPU 0.40s WALL ( 76686 calls) PWSCF : 3.42s CPU 4.11s WALL This run was terminated on: 13:23:36 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=