Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 0: 1:33 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 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 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 112 40 15 1604 351 82 Max 113 41 16 1607 354 83 Sum 451 163 61 6423 1411 331 bravais-lattice index = 2 lattice parameter (alat) = 6.6500 a.u. unit-cell volume = 73.5199 (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 = 27.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) celldm(1)= 6.650000 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.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 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= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 Dense grid: 6423 G-vectors FFT dimensions: ( 25, 25, 25) Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 1.82Mb Estimated total allocated dynamical RAM > 7.27Mb Generating pointlists ... new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1 Check: negative/imaginary core charge= -0.000021 0.000000 Initial potential from superposition of free atoms starting charge 9.99954, renormalised to 10.00000 Starting wfc are 6 randomized atomic wfcs + 3 random wfc total cpu time spent up to now is 0.4 secs per-process dynamical memory: 7.8 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 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 0.5 secs total energy = -85.61579873 Ry Harris-Foulkes estimate = -85.78366803 Ry estimated scf accuracy < 0.60124265 Ry total magnetization = 1.63 Bohr mag/cell absolute magnetization = 1.65 Bohr mag/cell iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.6 secs total energy = -85.74792718 Ry Harris-Foulkes estimate = -86.04552682 Ry estimated scf accuracy < 0.81457543 Ry total magnetization = 0.70 Bohr mag/cell absolute magnetization = 0.75 Bohr mag/cell iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-03, avg # of iterations = 1.1 total cpu time spent up to now is 0.6 secs total energy = -85.88899955 Ry Harris-Foulkes estimate = -85.86961977 Ry estimated scf accuracy < 0.02587207 Ry total magnetization = 0.85 Bohr mag/cell absolute magnetization = 1.00 Bohr mag/cell iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 1.6 total cpu time spent up to now is 0.7 secs total energy = -85.89670109 Ry Harris-Foulkes estimate = -85.89649357 Ry estimated scf accuracy < 0.00091960 Ry total magnetization = 0.72 Bohr mag/cell absolute magnetization = 0.84 Bohr mag/cell iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.8 secs total energy = -85.89690868 Ry Harris-Foulkes estimate = -85.89691397 Ry estimated scf accuracy < 0.00010872 Ry total magnetization = 0.70 Bohr mag/cell absolute magnetization = 0.82 Bohr mag/cell iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 1.6 total cpu time spent up to now is 0.9 secs total energy = -85.89696271 Ry Harris-Foulkes estimate = -85.89694160 Ry estimated scf accuracy < 0.00004827 Ry total magnetization = 0.71 Bohr mag/cell absolute magnetization = 0.81 Bohr mag/cell iteration # 7 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-07, avg # of iterations = 1.0 total cpu time spent up to now is 0.9 secs total energy = -85.89696304 Ry Harris-Foulkes estimate = -85.89696238 Ry estimated scf accuracy < 0.00000129 Ry total magnetization = 0.71 Bohr mag/cell absolute magnetization = 0.81 Bohr mag/cell iteration # 8 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 2.1 total cpu time spent up to now is 1.0 secs total energy = -85.89696384 Ry Harris-Foulkes estimate = -85.89696356 Ry estimated scf accuracy < 0.00000064 Ry total magnetization = 0.71 Bohr mag/cell absolute magnetization = 0.80 Bohr mag/cell iteration # 9 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-09, avg # of iterations = 1.2 total cpu time spent up to now is 1.1 secs total energy = -85.89696390 Ry Harris-Foulkes estimate = -85.89696380 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 0.71 Bohr mag/cell absolute magnetization = 0.80 Bohr mag/cell iteration # 10 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1.2 secs total energy = -85.89696391 Ry Harris-Foulkes estimate = -85.89696390 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 0.71 Bohr mag/cell absolute magnetization = 0.80 Bohr mag/cell iteration # 11 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 8.7379 magn: 0.7488 constr: 0.0000 total cpu time spent up to now is 1.2 secs End of self-consistent calculation ------ SPIN UP ------------ k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 5.8697 11.5737 11.8317 11.8317 12.8611 12.8611 35.2150 39.1169 41.0562 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 8.5750 11.2499 11.8341 12.1285 12.7519 13.6726 27.1041 32.6457 39.6758 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 9.6622 11.5165 11.9825 12.1969 13.5532 15.4846 20.4981 33.7467 36.0278 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 7.3630 11.1755 12.0271 12.1374 12.6933 13.1367 31.2697 36.2534 36.8261 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 9.3858 10.5801 12.0472 12.7102 13.4795 13.7865 28.1567 31.5072 32.3293 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 10.3858 10.6410 11.6236 12.9145 13.5150 19.0389 22.3264 26.0100 28.3109 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 10.0138 11.0551 11.4267 12.4905 13.2322 15.3089 24.0930 29.7561 32.8980 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 9.7772 10.1642 12.8691 13.3034 13.6221 16.7879 24.9788 26.3753 30.0885 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 9.0448 11.8253 11.8253 12.3362 13.3394 13.3394 23.0015 37.0668 39.2789 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 10.3652 11.0167 11.5576 12.5016 13.2684 17.7549 21.2363 27.2374 34.3326 ------ SPIN DOWN ---------- k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 5.8235 12.4452 12.7306 12.7306 13.5993 13.5993 35.2386 38.9839 41.0911 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 8.6208 11.9920 12.5953 12.9299 13.5959 14.4987 27.2785 32.7142 39.6077 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 10.1825 12.1397 12.7501 12.7926 14.4701 15.8906 20.9029 33.7520 36.0975 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 7.3328 11.9983 12.8358 13.0200 13.4874 13.9185 31.3755 36.3333 36.7643 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 9.5396 11.3428 12.7065 13.5760 14.3301 14.5163 28.2785 31.5780 32.3841 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 10.8818 11.3220 12.3443 13.6454 14.5133 19.3212 22.5349 26.1705 28.4085 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 10.3493 11.6766 12.1579 13.2575 14.1339 15.9186 24.3093 29.8491 32.9693 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 10.2090 10.8957 13.6527 14.1097 14.5846 17.0385 25.1835 26.4722 30.1022 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 9.3306 12.6014 12.6014 12.6765 14.2264 14.2264 23.2891 36.8995 39.3685 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 10.9698 11.5109 12.2799 13.2468 14.2186 18.1064 21.5401 27.3703 34.3959 the Fermi energy is 14.2874 ev ! total energy = -85.89696391 Ry Harris-Foulkes estimate = -85.89696391 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -2.06435360 Ry hartree contribution = 15.23368986 Ry xc contribution = -30.12050293 Ry ewald contribution = -68.94529435 Ry smearing contrib. (-TS) = -0.00050289 Ry total magnetization = 0.71 Bohr mag/cell absolute magnetization = 0.80 Bohr mag/cell convergence has been achieved in 11 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 Writing output data file nickel.save init_run : 0.24s CPU 0.29s WALL ( 1 calls) electrons : 0.79s CPU 0.84s WALL ( 1 calls) forces : 0.04s CPU 0.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 0.36s CPU 0.38s WALL ( 11 calls) sum_band : 0.21s CPU 0.21s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.16s WALL ( 12 calls) newd : 0.09s CPU 0.09s WALL ( 12 calls) mix_rho : 0.01s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 480 calls) cegterg : 0.34s CPU 0.35s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 220 calls) addusdens : 0.15s CPU 0.15s WALL ( 11 calls) Called by *egterg: h_psi : 0.18s CPU 0.19s WALL ( 617 calls) s_psi : 0.02s CPU 0.02s WALL ( 617 calls) g_psi : 0.00s CPU 0.00s WALL ( 377 calls) cdiaghg : 0.09s CPU 0.10s WALL ( 597 calls) Called by h_psi: h_psi:pot : 0.18s CPU 0.19s WALL ( 617 calls) h_psi:calbec : 0.02s CPU 0.02s WALL ( 617 calls) vloc_psi : 0.14s CPU 0.15s WALL ( 617 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 617 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 917 calls) fft : 0.02s CPU 0.03s WALL ( 381 calls) ffts : 0.00s CPU 0.00s WALL ( 46 calls) fftw : 0.15s CPU 0.14s WALL ( 11200 calls) interpolate : 0.00s CPU 0.01s WALL ( 46 calls) davcio : 0.00s CPU 0.00s WALL ( 20 calls) Parallel routines fft_scatter : 0.08s CPU 0.07s WALL ( 11627 calls) PWSCF : 1.26s CPU 1.36s WALL This run was terminated on: 0: 1:34 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=