Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 9:41 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 Atomic positions and unit cell read from directory: /home/pietro/espresso-svn/tempdir/ni.save/ file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Fixed quantization axis for GGA: 1.000000 0.000000 0.000000 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 70 Max 106 35 14 1402 267 71 Sum 421 139 55 5601 1067 283 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= 8 kinetic-energy cutoff = 24.0000 Ry charge density cutoff = 288.0000 Ry Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) Noncollinear calculation without spin-orbit 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.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 58.69000 Ni( 1.00) 16 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= 28 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0357143 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0357143 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0357143 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0357143 k( 7) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0357143 k( 8) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0357143 k( 9) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0357143 k( 10) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0357143 k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0357143 k( 12) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143 k( 13) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0357143 k( 14) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0357143 k( 15) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0357143 k( 16) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0357143 k( 17) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0357143 k( 18) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0357143 k( 19) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0357143 k( 20) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0357143 k( 21) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0357143 k( 22) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0357143 k( 23) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143 k( 24) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0357143 k( 25) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0357143 k( 26) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0357143 k( 27) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0357143 k( 28) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0357143 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 > 1.17Mb Estimated total allocated dynamical RAM > 4.66Mb Generating pointlists ... new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1 Check: negative/imaginary core charge= -0.000016 0.000000 The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/ni.save/charge-density.dat Starting wfc are 12 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 8.5 total cpu time spent up to now is 1.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev): 6.1940 6.2490 13.0855 13.0855 13.0855 13.8845 13.8845 13.8845 k = 0.0000 0.0000 0.1000 ( 137 PWs) bands (ev): 6.3331 6.3881 13.0328 13.1263 13.1263 13.8270 13.9266 13.9266 k = 0.0000 0.0000 0.2000 ( 137 PWs) bands (ev): 6.7445 6.7994 12.8812 13.2474 13.2474 13.6621 14.0519 14.0519 k = 0.0000 0.0000 0.3000 ( 141 PWs) bands (ev): 7.4080 7.4610 12.6490 13.4100 13.4441 13.4441 14.0293 14.2559 k = 0.0000 0.0000 0.4000 ( 133 PWs) bands (ev): 8.2799 8.3241 12.3641 13.1018 13.7082 13.7082 13.8314 14.4099 k = 0.0000 0.0000 0.5000 ( 133 PWs) bands (ev): 9.2681 9.2810 12.0563 12.7697 13.7558 14.0244 14.0244 14.2771 k = 0.0000 0.0000 0.6000 ( 133 PWs) bands (ev): 10.1075 10.1821 11.7569 12.4477 14.0367 14.3701 14.3701 14.4394 k = 0.0000 0.0000 0.7000 ( 129 PWs) bands (ev): 10.5530 10.7632 11.4937 12.1655 14.7122 14.7122 14.9163 15.0412 k = 0.0000 0.0000 0.8000 ( 129 PWs) bands (ev): 10.6628 10.9709 11.2893 11.9468 15.0082 15.0082 15.1313 15.7954 k = 0.0000 0.0000 0.9000 ( 129 PWs) bands (ev): 10.6485 11.0003 11.1600 11.8087 15.1894 15.2118 15.2118 15.8557 k = 0.0000 0.0000 1.0000 ( 126 PWs) bands (ev): 10.6325 10.9961 11.1160 11.7617 15.2095 15.2847 15.2847 15.8766 k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev): 6.1940 6.2490 13.0855 13.0855 13.0855 13.8845 13.8845 13.8845 k = 0.0000 0.1000 0.1000 ( 137 PWs) bands (ev): 6.4711 6.5261 13.0039 13.1451 13.1617 13.7930 13.9473 13.9618 k = 0.0000 0.2000 0.2000 ( 141 PWs) bands (ev): 7.2771 7.3296 12.7956 13.3155 13.3165 13.5587 14.0974 14.1282 k = 0.0000 0.3000 0.3000 ( 141 PWs) bands (ev): 8.5258 8.5629 12.5522 13.2807 13.3358 13.5798 14.0185 14.0502 k = 0.0000 0.4000 0.4000 ( 137 PWs) bands (ev): 10.0065 10.0314 12.3831 13.0766 13.1171 13.7549 13.9042 13.9059 k = 0.0000 0.5000 0.5000 ( 138 PWs) bands (ev): 11.2280 11.4227 12.3832 12.7309 13.0473 13.2893 13.9230 14.2527 k = 0.0000 0.6000 0.6000 ( 136 PWs) bands (ev): 11.7636 12.2167 12.2709 12.6178 12.7245 13.2624 14.0968 14.5884 k = 0.0000 0.7000 0.7000 ( 132 PWs) bands (ev): 11.5931 11.8607 12.1110 12.3392 13.1164 13.7574 14.4061 14.8789 k = 0.0000 0.8000 0.8000 ( 134 PWs) bands (ev): 11.1506 11.4914 11.5573 12.1019 13.8648 14.5312 14.7765 15.1003 k = 0.0000 0.9000 0.9000 ( 130 PWs) bands (ev): 10.7771 11.1478 11.2146 11.8570 14.7538 15.0868 15.2380 15.5154 k = 0.0000 1.0000 1.0000 ( 126 PWs) bands (ev): 10.6325 10.9961 11.1160 11.7617 15.2095 15.2847 15.2847 15.8766 k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev): 6.1940 6.2490 13.0855 13.0855 13.0855 13.8845 13.8845 13.8845 k = 0.1000 0.1000 0.1000 ( 135 PWs) bands (ev): 6.6080 6.6627 12.9784 13.1771 13.1771 13.7618 13.9785 13.9785 k = 0.2000 0.2000 0.2000 ( 138 PWs) bands (ev): 7.7827 7.8277 12.7706 13.3295 13.3295 13.5011 14.1065 14.1065 k = 0.3000 0.3000 0.3000 ( 144 PWs) bands (ev): 9.3707 9.4154 12.8839 13.3007 13.3007 13.4544 14.0111 14.0111 k = 0.4000 0.4000 0.4000 ( 144 PWs) bands (ev): 10.3085 10.6353 13.1696 13.1696 13.8417 13.8417 14.1475 14.3165 k = 0.5000 0.5000 0.5000 ( 138 PWs) bands (ev): 10.4792 10.9302 13.1083 13.1083 13.7694 13.7694 15.1431 15.1431 Writing output data file ni.save init_run : 0.23s CPU 0.29s WALL ( 1 calls) electrons : 0.31s CPU 0.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 0.31s CPU 0.35s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls) cegterg : 0.26s CPU 0.30s WALL ( 28 calls) Called by sum_band: Called by *egterg: h_psi : 0.16s CPU 0.20s WALL ( 295 calls) s_psi : 0.02s CPU 0.02s WALL ( 295 calls) g_psi : 0.00s CPU 0.00s WALL ( 239 calls) cdiaghg : 0.06s CPU 0.07s WALL ( 267 calls) Called by h_psi: h_psi:pot : 0.16s CPU 0.19s WALL ( 295 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 295 calls) vloc_psi : 0.13s CPU 0.16s WALL ( 295 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 295 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 295 calls) fft : 0.00s CPU 0.00s WALL ( 31 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 0.08s CPU 0.11s WALL ( 8200 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.00s CPU 0.00s WALL ( 28 calls) Parallel routines fft_scatter : 0.05s CPU 0.05s WALL ( 8235 calls) PWSCF : 1.48s CPU 1.72s WALL This run was terminated on: 15: 9:43 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=