Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15:25:48 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 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 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 210 69 27 2799 533 129 Max 211 70 28 2802 534 130 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-10 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 > 4.08MB Estimated total allocated dynamical RAM > 8.15MB 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: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 0.9 secs total energy = -85.34898273 Ry Harris-Foulkes estimate = -85.36841722 Ry estimated scf accuracy < 0.91588252 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 1.1 secs total energy = -85.52863258 Ry Harris-Foulkes estimate = -85.84252768 Ry estimated scf accuracy < 0.93769504 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 1.3 secs total energy = -85.71075893 Ry Harris-Foulkes estimate = -85.68292280 Ry estimated scf accuracy < 0.04343615 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 = 1.0 total cpu time spent up to now is 1.4 secs total energy = -85.72218440 Ry Harris-Foulkes estimate = -85.72164150 Ry estimated scf accuracy < 0.00123037 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 1.6 secs total energy = -85.72251023 Ry Harris-Foulkes estimate = -85.72235654 Ry estimated scf accuracy < 0.00019072 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 = 1.91E-06, avg # of iterations = 1.8 total cpu time spent up to now is 1.8 secs total energy = -85.72256222 Ry Harris-Foulkes estimate = -85.72257240 Ry estimated scf accuracy < 0.00002555 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 = 2.55E-07, avg # of iterations = 1.3 total cpu time spent up to now is 2.0 secs total energy = -85.72256746 Ry Harris-Foulkes estimate = -85.72256749 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 = 8.66E-10, avg # of iterations = 2.8 total cpu time spent up to now is 2.3 secs total energy = -85.72256763 Ry Harris-Foulkes estimate = -85.72256754 Ry estimated scf accuracy < 0.00000016 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 = 8.66E-10, avg # of iterations = 1.0 total cpu time spent up to now is 2.5 secs total energy = -85.72256763 Ry Harris-Foulkes estimate = -85.72256763 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 0.62 Bohr mag/cell absolute magnetization = 0.69 Bohr mag/cell iteration # 10 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 1.0 total cpu time spent up to now is 2.6 secs total energy = -85.72256763 Ry Harris-Foulkes estimate = -85.72256763 Ry estimated scf accuracy < 5.2E-10 Ry total magnetization = 0.62 Bohr mag/cell absolute magnetization = 0.69 Bohr mag/cell iteration # 11 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-12, 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 2.8 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 < 7.5E-13 Ry The total energy is the sum of the following terms: one-electron contribution = 0.29268226 Ry hartree contribution = 14.34695417 Ry xc contribution = -29.60850600 Ry ewald contribution = -70.75404435 Ry smearing contrib. (-TS) = 0.00034630 Ry total magnetization = 0.62 Bohr mag/cell absolute magnetization = 0.69 Bohr mag/cell convergence has been achieved in 11 iterations Writing output data file ni.save init_run : 0.49s CPU 0.49s WALL ( 1 calls) electrons : 2.16s CPU 2.26s WALL ( 1 calls) Called by init_run: wfcinit : 0.06s CPU 0.06s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 1.60s CPU 1.68s WALL ( 11 calls) sum_band : 0.41s CPU 0.41s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) newd : 0.11s CPU 0.11s WALL ( 12 calls) mix_rho : 0.00s CPU 0.00s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 2760 calls) cegterg : 1.48s CPU 1.57s WALL ( 1320 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 1320 calls) addusdens : 0.14s CPU 0.14s WALL ( 11 calls) Called by *egterg: h_psi : 0.83s CPU 0.91s WALL ( 3736 calls) s_psi : 0.05s CPU 0.07s WALL ( 3736 calls) g_psi : 0.01s CPU 0.01s WALL ( 2296 calls) cdiaghg : 0.39s CPU 0.38s WALL ( 3616 calls) Called by h_psi: h_psi:pot : 0.82s CPU 0.91s WALL ( 3736 calls) h_psi:calbec : 0.08s CPU 0.08s WALL ( 3736 calls) vloc_psi : 0.68s CPU 0.75s WALL ( 3736 calls) add_vuspsi : 0.06s CPU 0.07s WALL ( 3736 calls) General routines calbec : 0.09s CPU 0.10s WALL ( 5056 calls) fft : 0.01s CPU 0.02s WALL ( 194 calls) ffts : 0.00s CPU 0.00s WALL ( 46 calls) fftw : 0.62s CPU 0.70s WALL ( 67236 calls) interpolate : 0.00s CPU 0.01s WALL ( 46 calls) davcio : 0.00s CPU 0.00s WALL ( 120 calls) Parallel routines fft_scatter : 0.17s CPU 0.20s WALL ( 67476 calls) PWSCF : 2.80s CPU 2.90s WALL This run was terminated on: 15:25:51 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=