Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 2:34 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 1.0000 0.6000 0.6000 0.6000 0.6000 0.6000 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 1.093E-07 total cpu time spent up to now is 2.7 secs total energy = -85.37721426 Ry Harris-Foulkes estimate = -85.46968121 Ry estimated scf accuracy < 0.47018231 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.15 Bohr mag/cell iteration # 2 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 1.5 negative rho (up, down): 1.113E-03 5.050E-04 total cpu time spent up to now is 3.8 secs total energy = -85.42457500 Ry Harris-Foulkes estimate = -85.41228493 Ry estimated scf accuracy < 0.11346828 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.18 Bohr mag/cell iteration # 3 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 2.0 negative rho (up, down): 6.437E-03 3.898E-03 total cpu time spent up to now is 4.9 secs total energy = -85.45594924 Ry Harris-Foulkes estimate = -85.43683488 Ry estimated scf accuracy < 0.02490119 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.12 Bohr mag/cell iteration # 4 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 1.5 negative rho (up, down): 6.011E-03 3.916E-03 total cpu time spent up to now is 6.0 secs total energy = -85.45718111 Ry Harris-Foulkes estimate = -85.45663504 Ry estimated scf accuracy < 0.00161096 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.07 Bohr mag/cell iteration # 5 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.61E-05, avg # of iterations = 1.5 negative rho (up, down): 3.822E-03 2.706E-03 total cpu time spent up to now is 7.1 secs total energy = -85.45780081 Ry Harris-Foulkes estimate = -85.45736320 Ry estimated scf accuracy < 0.00002514 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 6 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 3.0 negative rho (up, down): 2.327E-03 1.716E-03 total cpu time spent up to now is 8.3 secs total energy = -85.45819333 Ry Harris-Foulkes estimate = -85.45781485 Ry estimated scf accuracy < 0.00002265 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 7 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 2.5 negative rho (up, down): 1.388E-03 9.620E-04 total cpu time spent up to now is 9.4 secs total energy = -85.45846822 Ry Harris-Foulkes estimate = -85.45819814 Ry estimated scf accuracy < 0.00000040 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 8 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 3.98E-09, avg # of iterations = 2.5 negative rho (up, down): 8.000E-04 5.184E-04 total cpu time spent up to now is 10.6 secs total energy = -85.45863826 Ry Harris-Foulkes estimate = -85.45846870 Ry estimated scf accuracy < 0.00000048 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 9 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 3.98E-09, avg # of iterations = 2.0 negative rho (up, down): 4.431E-04 2.751E-04 total cpu time spent up to now is 11.7 secs total energy = -85.45874594 Ry Harris-Foulkes estimate = -85.45863849 Ry estimated scf accuracy < 0.00000050 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 10 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 3.98E-09, avg # of iterations = 2.5 negative rho (up, down): 2.352E-04 1.391E-04 total cpu time spent up to now is 12.8 secs total energy = -85.45880825 Ry Harris-Foulkes estimate = -85.45874623 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 11 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 2.5 negative rho (up, down): 1.210E-04 6.607E-05 total cpu time spent up to now is 14.0 secs total energy = -85.45884488 Ry Harris-Foulkes estimate = -85.45880832 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 12 ecut= 27.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 9.9588 magn: 2.0058 constr: 0.0000 total cpu time spent up to now is 15.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3310 PWs) bands (ev): -5.3501 -9.5812 -9.5808 -9.5808 -9.5812 -9.5808 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3310 PWs) bands (ev): -5.0094 -7.4616 -7.4611 -7.4611 -7.4616 -7.4611 ! total energy = -85.45889608 Ry Harris-Foulkes estimate = -85.45884491 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -84.30683944 Ry hartree contribution = 48.60496026 Ry xc contribution = -29.49060633 Ry ewald contribution = -20.26641057 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 12 iterations Writing output data file pwscf.save init_run : 1.20s CPU 1.41s WALL ( 1 calls) electrons : 12.61s CPU 13.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.51s CPU 0.55s WALL ( 1 calls) Called by electrons: c_bands : 0.43s CPU 0.44s WALL ( 12 calls) sum_band : 4.50s CPU 4.90s WALL ( 12 calls) v_of_rho : 5.41s CPU 5.60s WALL ( 13 calls) newd : 2.06s CPU 2.39s WALL ( 13 calls) mix_rho : 0.46s CPU 0.49s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 52 calls) regterg : 0.39s CPU 0.40s WALL ( 24 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 24 calls) addusdens : 3.76s CPU 4.12s WALL ( 12 calls) Called by *egterg: h_psi : 0.34s CPU 0.34s WALL ( 77 calls) s_psi : 0.00s CPU 0.01s WALL ( 79 calls) g_psi : 0.00s CPU 0.00s WALL ( 51 calls) rdiaghg : 0.00s CPU 0.01s WALL ( 75 calls) Called by h_psi: h_psi:pot : 0.34s CPU 0.34s WALL ( 77 calls) h_psi:calbec : 0.01s CPU 0.02s WALL ( 77 calls) vloc_psi : 0.32s CPU 0.31s WALL ( 77 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 77 calls) General routines calbec : 0.02s CPU 0.03s WALL ( 103 calls) fft : 2.85s CPU 3.21s WALL ( 393 calls) ffts : 0.06s CPU 0.06s WALL ( 50 calls) fftw : 0.24s CPU 0.26s WALL ( 486 calls) interpolate : 0.45s CPU 0.49s WALL ( 50 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls) Parallel routines fft_scatter : 1.50s CPU 1.88s WALL ( 929 calls) PWSCF : 13.97s CPU 15.16s WALL This run was terminated on: 15: 2:50 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=