Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 2:50 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 gamma-point specific algorithms are used 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 1168 419 104 60163 13005 1648 Max 1171 422 106 60166 13010 1658 Sum 4677 1685 421 240657 52035 6619 bravais-lattice index = 1 lattice parameter (alat) = 14.0000 a.u. unit-cell volume = 2744.0000 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.2500 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) celldm(1)= 14.000000 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 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 58.69340 Ni( 1.00) Starting magnetic structure atomic species magnetization Ni 0.500 No symmetry found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 120329 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 26018 G-vectors FFT dimensions: ( 48, 48, 48) Occupations read from input Spin-up 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 Spin-down 0.0000 0.8000 0.8000 0.8000 0.8000 0.8000 Estimated max dynamical RAM per process > 35.85Mb Estimated total allocated dynamical RAM > 143.38Mb Generating pointlists ... new r_m : 0.4125 (alat units) 5.7750 (a.u.) for type 1 Check: negative/imaginary core charge= -0.000019 0.000000 Initial potential from superposition of free atoms starting charge 9.99954, renormalised to 10.00000 negative rho (up, down): 8.749E-06 2.916E-06 Starting wfc are 6 atomic wfcs total cpu time spent up to now is 1.5 secs per-process dynamical memory: 43.4 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 3.038E-06 3.694E-06 total cpu time spent up to now is 2.6 secs total energy = -85.43445501 Ry Harris-Foulkes estimate = -85.35918088 Ry estimated scf accuracy < 0.24439240 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 2 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 2.44E-03, avg # of iterations = 1.0 negative rho (up, down): 1.951E-02 3.800E-02 total cpu time spent up to now is 3.7 secs total energy = -85.53217082 Ry Harris-Foulkes estimate = -85.43632703 Ry estimated scf accuracy < 0.14520811 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 3 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 1.0 negative rho (up, down): 1.323E-02 2.866E-02 total cpu time spent up to now is 4.7 secs total energy = -85.53994589 Ry Harris-Foulkes estimate = -85.53885002 Ry estimated scf accuracy < 0.00029035 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 4 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 2.90E-06, avg # of iterations = 3.5 negative rho (up, down): 8.007E-03 2.236E-02 total cpu time spent up to now is 5.8 secs total energy = -85.54142181 Ry Harris-Foulkes estimate = -85.54057770 Ry estimated scf accuracy < 0.00007027 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 5 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 7.03E-07, avg # of iterations = 2.5 negative rho (up, down): 4.621E-03 1.651E-02 total cpu time spent up to now is 6.9 secs total energy = -85.54224626 Ry Harris-Foulkes estimate = -85.54146128 Ry estimated scf accuracy < 0.00001709 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 6 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 3.5 negative rho (up, down): 2.759E-03 1.215E-02 total cpu time spent up to now is 8.0 secs total energy = -85.54287042 Ry Harris-Foulkes estimate = -85.54226098 Ry estimated scf accuracy < 0.00000845 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 7 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 8.45E-08, avg # of iterations = 2.0 negative rho (up, down): 1.492E-03 8.454E-03 total cpu time spent up to now is 9.1 secs total energy = -85.54322467 Ry Harris-Foulkes estimate = -85.54287765 Ry estimated scf accuracy < 0.00000292 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 8 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.5 negative rho (up, down): 7.855E-04 5.804E-03 total cpu time spent up to now is 10.2 secs total energy = -85.54339382 Ry Harris-Foulkes estimate = -85.54322700 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 9 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 4.0 negative rho (up, down): 3.889E-04 3.983E-03 total cpu time spent up to now is 11.3 secs total energy = -85.54350744 Ry Harris-Foulkes estimate = -85.54339460 Ry estimated scf accuracy < 0.00000046 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 10 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 3.5 negative rho (up, down): 1.832E-04 2.720E-03 total cpu time spent up to now is 12.4 secs total energy = -85.54356716 Ry Harris-Foulkes estimate = -85.54350782 Ry estimated scf accuracy < 0.00000090 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 11 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 3.5 negative rho (up, down): 8.553E-05 1.847E-03 total cpu time spent up to now is 13.5 secs total energy = -85.54360654 Ry Harris-Foulkes estimate = -85.54356737 Ry estimated scf accuracy < 0.00000118 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 12 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 2.5 negative rho (up, down): 3.601E-05 1.220E-03 total cpu time spent up to now is 14.6 secs total energy = -85.54362902 Ry Harris-Foulkes estimate = -85.54360664 Ry estimated scf accuracy < 0.00000103 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 13 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 3.0 negative rho (up, down): 1.289E-05 7.859E-04 total cpu time spent up to now is 15.7 secs total energy = -85.54364048 Ry Harris-Foulkes estimate = -85.54362912 Ry estimated scf accuracy < 0.00000225 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 14 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 3.0 negative rho (up, down): 4.941E-06 5.514E-04 total cpu time spent up to now is 16.8 secs total energy = -85.54365069 Ry Harris-Foulkes estimate = -85.54364060 Ry estimated scf accuracy < 0.00000488 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 15 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 4.0 negative rho (up, down): 1.657E-06 3.808E-04 total cpu time spent up to now is 17.9 secs total energy = -85.54365883 Ry Harris-Foulkes estimate = -85.54365101 Ry estimated scf accuracy < 0.00000105 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 16 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 3.0 negative rho (up, down): 4.906E-07 2.391E-04 total cpu time spent up to now is 19.0 secs total energy = -85.54366137 Ry Harris-Foulkes estimate = -85.54365894 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 17 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 2.5 negative rho (up, down): 1.352E-07 1.520E-04 total cpu time spent up to now is 20.1 secs total energy = -85.54366437 Ry Harris-Foulkes estimate = -85.54366140 Ry estimated scf accuracy < 0.00000045 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 18 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 2.0 negative rho (up, down): 2.668E-08 9.477E-05 total cpu time spent up to now is 21.2 secs total energy = -85.54366291 Ry Harris-Foulkes estimate = -85.54366438 Ry estimated scf accuracy < 0.00000056 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 19 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 1.5 negative rho (up, down): 1.366E-08 7.292E-05 total cpu time spent up to now is 22.3 secs total energy = -85.54366684 Ry Harris-Foulkes estimate = -85.54366292 Ry estimated scf accuracy < 0.00000076 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 20 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 3.0 negative rho (up, down): 8.380E-09 5.208E-05 total cpu time spent up to now is 23.4 secs total energy = -85.54366504 Ry Harris-Foulkes estimate = -85.54366694 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 21 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 4.67E-10, avg # of iterations = 3.0 negative rho (up, down): 0.000E+00 1.625E-05 Magnetic moment per site: atom: 1 charge: 9.9592 magn: 1.9637 constr: 0.0000 total cpu time spent up to now is 24.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3310 PWs) bands (ev): -4.5578 -4.7332 -4.7295 -4.7295 -4.7338 -4.7290 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3310 PWs) bands (ev): -3.5711 -3.5982 -3.5942 -3.5942 -3.5984 -3.5940 ! total energy = -85.54366439 Ry Harris-Foulkes estimate = -85.54366505 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -86.77897742 Ry hartree contribution = 51.54442196 Ry xc contribution = -30.04269837 Ry ewald contribution = -20.26641057 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell convergence has been achieved in 21 iterations Writing output data file pwscf.save init_run : 1.24s CPU 1.41s WALL ( 1 calls) electrons : 21.43s CPU 22.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.52s CPU 0.55s WALL ( 1 calls) Called by electrons: c_bands : 0.84s CPU 0.86s WALL ( 21 calls) sum_band : 7.79s CPU 8.44s WALL ( 21 calls) v_of_rho : 8.44s CPU 8.73s WALL ( 22 calls) newd : 3.54s CPU 4.06s WALL ( 22 calls) mix_rho : 0.84s CPU 0.90s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 88 calls) regterg : 0.76s CPU 0.79s WALL ( 42 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 42 calls) addusdens : 6.53s CPU 7.08s WALL ( 21 calls) Called by *egterg: h_psi : 0.64s CPU 0.67s WALL ( 157 calls) s_psi : 0.02s CPU 0.03s WALL ( 159 calls) g_psi : 0.00s CPU 0.00s WALL ( 113 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 155 calls) Called by h_psi: h_psi:pot : 0.64s CPU 0.66s WALL ( 157 calls) h_psi:calbec : 0.04s CPU 0.04s WALL ( 157 calls) vloc_psi : 0.58s CPU 0.60s WALL ( 157 calls) add_vuspsi : 0.02s CPU 0.03s WALL ( 157 calls) General routines calbec : 0.05s CPU 0.05s WALL ( 201 calls) fft : 4.70s CPU 5.14s WALL ( 672 calls) ffts : 0.08s CPU 0.09s WALL ( 86 calls) fftw : 0.49s CPU 0.50s WALL ( 934 calls) interpolate : 0.82s CPU 0.84s WALL ( 86 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls) Parallel routines fft_scatter : 2.52s CPU 2.81s WALL ( 1692 calls) PWSCF : 22.84s CPU 24.56s WALL This run was terminated on: 15: 3:14 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=