Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 9:14 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/cu.save/ file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D 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 118 37 15 1683 309 82 Max 119 38 16 1684 312 83 Sum 475 151 61 6735 1243 331 bravais-lattice index = 2 lattice parameter (alat) = 6.7300 a.u. unit-cell volume = 76.2053 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Noncollinear calculation without spin-orbit celldm(1)= 6.730000 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 Cu read from file: /home/pietro/espresso-svn/pseudo/Cu.pz-d-rrkjus.UPF MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7 Pseudo is Ultrasoft, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 3 beta functions with: l(1) = 2 l(2) = 2 l(3) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cu 11.00 63.55000 Cu( 1.00) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Cu 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: 6735 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 1.37Mb Estimated total allocated dynamical RAM > 5.47Mb Generating pointlists ... new r_m : 0.2917 (alat units) 1.9630 (a.u.) for type 1 The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/cu.save/charge-density.dat Starting wfc are 12 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 9.09E-09, avg # of iterations = 10.6 total cpu time spent up to now is 1.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): 4.9902 4.9904 11.2074 11.2074 11.2074 11.2074 11.2074 11.2074 k = 0.0000 0.0000 0.1000 ( 169 PWs) bands (ev): 5.1158 5.1160 11.1689 11.1690 11.2388 11.2388 11.2389 11.2389 k = 0.0000 0.0000 0.2000 ( 165 PWs) bands (ev): 5.4879 5.4881 11.0578 11.0579 11.3319 11.3319 11.3320 11.3320 k = 0.0000 0.0000 0.3000 ( 161 PWs) bands (ev): 6.0905 6.0907 10.8865 10.8866 11.4832 11.4832 11.4833 11.4833 k = 0.0000 0.0000 0.4000 ( 161 PWs) bands (ev): 6.8874 6.8876 10.6733 10.6733 11.6823 11.6824 11.6851 11.6851 k = 0.0000 0.0000 0.5000 ( 165 PWs) bands (ev): 7.7947 7.7949 10.4405 10.4406 11.6382 11.6383 11.9257 11.9258 k = 0.0000 0.0000 0.6000 ( 161 PWs) bands (ev): 8.6211 8.6212 10.2116 10.2116 11.8884 11.8885 12.1871 12.1872 k = 0.0000 0.0000 0.7000 ( 162 PWs) bands (ev): 9.1055 9.1057 10.0082 10.0083 12.4435 12.4435 12.4435 12.4435 k = 0.0000 0.0000 0.8000 ( 162 PWs) bands (ev): 9.2551 9.2552 9.8489 9.8490 12.6346 12.6347 12.6634 12.6634 k = 0.0000 0.0000 0.9000 ( 162 PWs) bands (ev): 9.2685 9.2686 9.7476 9.7477 12.6776 12.6777 12.8134 12.8134 k = 0.0000 0.0000 1.0000 ( 150 PWs) bands (ev): 9.2628 9.2630 9.7132 9.7133 12.6925 12.6926 12.8670 12.8670 k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): 4.9902 4.9904 11.2074 11.2074 11.2074 11.2074 11.2074 11.2074 k = 0.0000 0.1000 0.1000 ( 169 PWs) bands (ev): 5.2405 5.2407 11.1483 11.1484 11.2535 11.2536 11.2656 11.2657 k = 0.0000 0.2000 0.2000 ( 163 PWs) bands (ev): 5.9706 5.9708 10.9962 10.9962 11.3765 11.3766 11.3860 11.3860 k = 0.0000 0.3000 0.3000 ( 160 PWs) bands (ev): 7.1063 7.1065 10.8151 10.8151 11.3727 11.3727 11.5882 11.5883 k = 0.0000 0.4000 0.4000 ( 154 PWs) bands (ev): 8.4626 8.4628 10.6861 10.6862 11.1956 11.1957 11.7342 11.7342 k = 0.0000 0.5000 0.5000 ( 164 PWs) bands (ev): 9.6289 9.6290 10.6828 10.6829 10.9001 10.9002 11.7490 11.7491 k = 0.0000 0.6000 0.6000 ( 166 PWs) bands (ev): 10.1559 10.1560 10.5434 10.5435 10.8604 10.8605 11.8795 11.8795 k = 0.0000 0.7000 0.7000 ( 170 PWs) bands (ev): 10.0454 10.0455 10.2398 10.2399 11.2448 11.2449 12.1087 12.1088 k = 0.0000 0.8000 0.8000 ( 170 PWs) bands (ev): 9.6802 9.6803 9.9874 9.9875 11.8237 11.8238 12.3799 12.3800 k = 0.0000 0.9000 0.9000 ( 162 PWs) bands (ev): 9.3784 9.3785 9.7866 9.7867 12.4938 12.4938 12.6046 12.6046 k = 0.0000 1.0000 1.0000 ( 150 PWs) bands (ev): 9.2628 9.2630 9.7132 9.7133 12.6925 12.6926 12.8670 12.8670 k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): 4.9902 4.9904 11.2074 11.2074 11.2074 11.2074 11.2074 11.2074 k = 0.1000 0.1000 0.1000 ( 168 PWs) bands (ev): 5.3642 5.3644 11.1303 11.1303 11.2774 11.2774 11.2774 11.2774 k = 0.2000 0.2000 0.2000 ( 159 PWs) bands (ev): 6.4306 6.4309 10.9797 10.9798 11.3818 11.3818 11.3819 11.3819 k = 0.3000 0.3000 0.3000 ( 153 PWs) bands (ev): 7.9093 7.9094 11.0709 11.0710 11.3342 11.3342 11.3343 11.3343 k = 0.4000 0.4000 0.4000 ( 162 PWs) bands (ev): 8.9152 8.9153 11.2223 11.2223 11.2224 11.2224 12.1730 12.1732 k = 0.5000 0.5000 0.5000 ( 156 PWs) bands (ev): 9.1166 9.1167 11.1728 11.1728 11.1729 11.1729 12.7122 12.7122 Writing output data file cu.save init_run : 0.16s CPU 0.19s WALL ( 1 calls) electrons : 0.35s CPU 0.46s 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 : 0.35s CPU 0.46s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s 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 : 0.31s CPU 0.41s WALL ( 30 calls) Called by sum_band: Called by *egterg: h_psi : 0.20s CPU 0.24s WALL ( 355 calls) s_psi : 0.00s CPU 0.01s WALL ( 355 calls) g_psi : 0.00s CPU 0.00s WALL ( 297 calls) cdiaghg : 0.06s CPU 0.08s WALL ( 325 calls) Called by h_psi: h_psi:pot : 0.20s CPU 0.24s WALL ( 355 calls) h_psi:calbec : 0.03s CPU 0.04s WALL ( 355 calls) vloc_psi : 0.16s CPU 0.19s WALL ( 355 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 355 calls) General routines calbec : 0.03s CPU 0.04s WALL ( 355 calls) fft : 0.01s CPU 0.01s WALL ( 14 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 0.12s CPU 0.13s WALL ( 9408 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.00s CPU 0.00s WALL ( 28 calls) Parallel routines fft_scatter : 0.07s CPU 0.07s WALL ( 9426 calls) PWSCF : 0.97s CPU 1.15s WALL This run was terminated on: 15: 9:15 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=