Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15:25:51 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 Atomic positions and unit cell read from directory: /home/pietro/espresso-svn/tempdir/ni.save/ 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 533 141 Max 211 70 28 2802 534 142 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= 9 kinetic-energy cutoff = 24.0000 Ry charge density cutoff = 288.0000 Ry 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= 97 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0002104 k( 2) = ( 0.9750000 0.0000000 0.0000000), wk = 0.0004208 k( 3) = ( 0.9500000 0.0000000 0.0000000), wk = 0.0006312 k( 4) = ( 0.9250000 0.0000000 0.0000000), wk = 0.0008416 k( 5) = ( 0.9000000 0.0000000 0.0000000), wk = 0.0010520 k( 6) = ( 0.8750000 0.0000000 0.0000000), wk = 0.0012624 k( 7) = ( 0.8500000 0.0000000 0.0000000), wk = 0.0014728 k( 8) = ( 0.8250000 0.0000000 0.0000000), wk = 0.0016831 k( 9) = ( 0.8000000 0.0000000 0.0000000), wk = 0.0018935 k( 10) = ( 0.7750000 0.0000000 0.0000000), wk = 0.0021039 k( 11) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0023143 k( 12) = ( 0.7250000 0.0000000 0.0000000), wk = 0.0025247 k( 13) = ( 0.7000000 0.0000000 0.0000000), wk = 0.0027351 k( 14) = ( 0.6750000 0.0000000 0.0000000), wk = 0.0029455 k( 15) = ( 0.6500000 0.0000000 0.0000000), wk = 0.0031559 k( 16) = ( 0.6250000 0.0000000 0.0000000), wk = 0.0033663 k( 17) = ( 0.6000000 0.0000000 0.0000000), wk = 0.0035767 k( 18) = ( 0.5750000 0.0000000 0.0000000), wk = 0.0037871 k( 19) = ( 0.5500000 0.0000000 0.0000000), wk = 0.0039975 k( 20) = ( 0.5250000 0.0000000 0.0000000), wk = 0.0042079 k( 21) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0044183 k( 22) = ( 0.4750000 0.0000000 0.0000000), wk = 0.0046287 k( 23) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0048390 k( 24) = ( 0.4250000 0.0000000 0.0000000), wk = 0.0050494 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0052598 k( 26) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0054702 k( 27) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0056806 k( 28) = ( 0.3250000 0.0000000 0.0000000), wk = 0.0058910 k( 29) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0061014 k( 30) = ( 0.2750000 0.0000000 0.0000000), wk = 0.0063118 k( 31) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0065222 k( 32) = ( 0.2250000 0.0000000 0.0000000), wk = 0.0067326 k( 33) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0069430 k( 34) = ( 0.1750000 0.0000000 0.0000000), wk = 0.0071534 k( 35) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0073638 k( 36) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0075742 k( 37) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0077846 k( 38) = ( 0.0750000 0.0000000 0.0000000), wk = 0.0079950 k( 39) = ( 0.0500000 0.0000000 0.0000000), wk = 0.0082053 k( 40) = ( 0.0250000 0.0000000 0.0000000), wk = 0.0084157 k( 41) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0086261 k( 42) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0088365 k( 43) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0090469 k( 44) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0092573 k( 45) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0094677 k( 46) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0096781 k( 47) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0098885 k( 48) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0100989 k( 49) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0103093 k( 50) = ( 0.1607143 0.1607143 0.0000000), wk = 0.0105197 k( 51) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0107301 k( 52) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0109405 k( 53) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0111509 k( 54) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0113612 k( 55) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0115716 k( 56) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0117820 k( 57) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0119924 k( 58) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0122028 k( 59) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0124132 k( 60) = ( 0.3392857 0.3392857 0.0000000), wk = 0.0126236 k( 61) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0128340 k( 62) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0130444 k( 63) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0132548 k( 64) = ( 0.4107143 0.4107143 0.0000000), wk = 0.0134652 k( 65) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0136756 k( 66) = ( 0.4464286 0.4464286 0.0000000), wk = 0.0138860 k( 67) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0140964 k( 68) = ( 0.4821429 0.4821429 0.0000000), wk = 0.0143068 k( 69) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0145171 k( 70) = ( 0.5178571 0.5178571 0.0000000), wk = 0.0147275 k( 71) = ( 0.5357143 0.5357143 0.0000000), wk = 0.0149379 k( 72) = ( 0.5535714 0.5535714 0.0000000), wk = 0.0151483 k( 73) = ( 0.5714286 0.5714286 0.0000000), wk = 0.0153587 k( 74) = ( 0.5892857 0.5892857 0.0000000), wk = 0.0155691 k( 75) = ( 0.6071429 0.6071429 0.0000000), wk = 0.0157795 k( 76) = ( 0.6250000 0.6250000 0.0000000), wk = 0.0159899 k( 77) = ( 0.6428571 0.6428571 0.0000000), wk = 0.0162003 k( 78) = ( 0.6607143 0.6607143 0.0000000), wk = 0.0164107 k( 79) = ( 0.6785714 0.6785714 0.0000000), wk = 0.0166211 k( 80) = ( 0.6964286 0.6964286 0.0000000), wk = 0.0168315 k( 81) = ( 0.7142857 0.7142857 0.0000000), wk = 0.0170419 k( 82) = ( 0.7321429 0.7321429 0.0000000), wk = 0.0172523 k( 83) = ( 0.7500000 0.7500000 0.0000000), wk = 0.0174627 k( 84) = ( 0.7678571 0.7678571 0.0000000), wk = 0.0176730 k( 85) = ( 0.7857143 0.7857143 0.0000000), wk = 0.0178834 k( 86) = ( 0.8035714 0.8035714 0.0000000), wk = 0.0180938 k( 87) = ( 0.8214286 0.8214286 0.0000000), wk = 0.0183042 k( 88) = ( 0.8392857 0.8392857 0.0000000), wk = 0.0185146 k( 89) = ( 0.8571429 0.8571429 0.0000000), wk = 0.0187250 k( 90) = ( 0.8750000 0.8750000 0.0000000), wk = 0.0189354 k( 91) = ( 0.8928571 0.8928571 0.0000000), wk = 0.0191458 k( 92) = ( 0.9107143 0.9107143 0.0000000), wk = 0.0193562 k( 93) = ( 0.9285714 0.9285714 0.0000000), wk = 0.0195666 k( 94) = ( 0.9464286 0.9464286 0.0000000), wk = 0.0197770 k( 95) = ( 0.9642857 0.9642857 0.0000000), wk = 0.0199874 k( 96) = ( 0.9821429 0.9821429 0.0000000), wk = 0.0201978 k( 97) = ( 1.0000000 1.0000000 0.0000000), wk = 0.0204082 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 > 1.39MB Estimated total allocated dynamical RAM > 2.79MB 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 The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/ni.save/charge-density.dat Starting wfc are 6 randomized atomic wfcs + 3 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-12, avg # of iterations = 22.2 total cpu time spent up to now is 2.8 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. Writing output data file ni.save init_run : 0.42s CPU 0.43s WALL ( 1 calls) electrons : 1.98s CPU 2.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 1.98s CPU 2.06s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 194 calls) cegterg : 1.86s CPU 1.96s WALL ( 296 calls) Called by sum_band: Called by *egterg: h_psi : 0.76s CPU 0.79s WALL ( 4795 calls) s_psi : 0.08s CPU 0.07s WALL ( 4795 calls) g_psi : 0.01s CPU 0.01s WALL ( 4305 calls) cdiaghg : 0.74s CPU 0.81s WALL ( 4499 calls) Called by h_psi: h_psi:pot : 0.74s CPU 0.78s WALL ( 4795 calls) h_psi:calbec : 0.08s CPU 0.07s WALL ( 4795 calls) vloc_psi : 0.60s CPU 0.64s WALL ( 4795 calls) add_vuspsi : 0.06s CPU 0.07s WALL ( 4795 calls) General routines calbec : 0.08s CPU 0.07s WALL ( 4795 calls) fft : 0.00s CPU 0.00s WALL ( 9 calls) ffts : 0.00s CPU 0.00s WALL ( 2 calls) fftw : 0.46s CPU 0.49s WALL ( 47080 calls) interpolate : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.00s WALL ( 194 calls) Parallel routines fft_scatter : 0.13s CPU 0.13s WALL ( 47091 calls) PWSCF : 2.80s CPU 2.90s WALL This run was terminated on: 15:25:54 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=