Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:22 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 > 2.08Mb Estimated total allocated dynamical RAM > 8.33Mb 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 0.7 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 1.5 secs total energy = -85.34899729 Ry Harris-Foulkes estimate = -85.36841190 Ry estimated scf accuracy < 0.91586002 Ry total magnetization = 1.85 Bohr mag/cell absolute magnetization = 1.87 Bohr mag/cell iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-03, avg # of iterations = 2.0 total cpu time spent up to now is 2.0 secs total energy = -85.52860206 Ry Harris-Foulkes estimate = -85.84251689 Ry estimated scf accuracy < 0.93778739 Ry total magnetization = 0.66 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2.3 secs total energy = -85.71075786 Ry Harris-Foulkes estimate = -85.68292509 Ry estimated scf accuracy < 0.04344373 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.10 Bohr mag/cell iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 1.1 total cpu time spent up to now is 2.5 secs total energy = -85.72218507 Ry Harris-Foulkes estimate = -85.72164211 Ry estimated scf accuracy < 0.00123078 Ry total magnetization = 0.62 Bohr mag/cell absolute magnetization = 0.74 Bohr mag/cell iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2.7 secs total energy = -85.72251065 Ry Harris-Foulkes estimate = -85.72235762 Ry estimated scf accuracy < 0.00018904 Ry total magnetization = 0.62 Bohr mag/cell absolute magnetization = 0.71 Bohr mag/cell iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 1.8 total cpu time spent up to now is 3.0 secs total energy = -85.72256217 Ry Harris-Foulkes estimate = -85.72257240 Ry estimated scf accuracy < 0.00002576 Ry total magnetization = 0.62 Bohr mag/cell absolute magnetization = 0.69 Bohr mag/cell iteration # 7 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-07, avg # of iterations = 1.3 total cpu time spent up to now is 3.2 secs total energy = -85.72256747 Ry Harris-Foulkes estimate = -85.72256750 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 0.62 Bohr mag/cell absolute magnetization = 0.69 Bohr mag/cell iteration # 8 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-10, avg # of iterations = 2.8 total cpu time spent up to now is 3.6 secs total energy = -85.72256763 Ry Harris-Foulkes estimate = -85.72256755 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 0.62 Bohr mag/cell absolute magnetization = 0.69 Bohr mag/cell iteration # 9 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-10, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 8.6888 magn: 0.6538 constr: 0.0000 total cpu time spent up to now is 3.8 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 15.2989 ev ! total energy = -85.72256763 Ry Harris-Foulkes estimate = -85.72256763 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 0.29265400 Ry hartree contribution = 14.34699683 Ry xc contribution = -29.60851855 Ry ewald contribution = -70.75404435 Ry smearing contrib. (-TS) = 0.00034444 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= -21.87 -0.00014864 0.00000000 0.00000000 -21.87 0.00 0.00 0.00000000 -0.00014864 -0.00000000 0.00 -21.87 -0.00 0.00000000 -0.00000000 -0.00014864 0.00 -0.00 -21.87 Writing output data file ni.save init_run : 0.26s CPU 0.52s WALL ( 1 calls) electrons : 2.17s CPU 3.05s WALL ( 1 calls) forces : 0.05s CPU 0.05s WALL ( 1 calls) stress : 0.13s CPU 0.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.05s CPU 0.09s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 1.74s CPU 2.48s WALL ( 9 calls) sum_band : 0.33s CPU 0.44s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.05s WALL ( 10 calls) newd : 0.07s CPU 0.08s WALL ( 10 calls) mix_rho : 0.00s CPU 0.00s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 2520 calls) cegterg : 1.63s CPU 2.34s WALL ( 1080 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 1080 calls) addusdens : 0.10s CPU 0.13s WALL ( 9 calls) Called by *egterg: h_psi : 0.81s CPU 1.13s WALL ( 3249 calls) s_psi : 0.07s CPU 0.08s WALL ( 3249 calls) g_psi : 0.00s CPU 0.00s WALL ( 2049 calls) cdiaghg : 0.54s CPU 0.78s WALL ( 3129 calls) Called by h_psi: h_psi:pot : 0.80s CPU 1.12s WALL ( 3249 calls) h_psi:calbec : 0.08s CPU 0.14s WALL ( 3249 calls) vloc_psi : 0.67s CPU 0.90s WALL ( 3249 calls) add_vuspsi : 0.05s CPU 0.08s WALL ( 3249 calls) General routines calbec : 0.15s CPU 0.22s WALL ( 4929 calls) fft : 0.03s CPU 0.05s WALL ( 170 calls) ffts : 0.00s CPU 0.00s WALL ( 38 calls) fftw : 0.61s CPU 0.88s WALL ( 56404 calls) interpolate : 0.01s CPU 0.01s WALL ( 38 calls) davcio : 0.00s CPU 0.00s WALL ( 120 calls) Parallel routines fft_scatter : 0.29s CPU 0.52s WALL ( 56612 calls) PWSCF : 2.88s CPU 4.13s WALL This run was terminated on: 13:23:26 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=