Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:16 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/silicon.save/ 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 63 63 22 682 682 152 Max 64 64 23 686 686 153 Sum 253 253 91 2733 2733 609 bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 72.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 10.200000 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 Si read from file: /home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 28 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0714286 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0714286 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0714286 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0714286 k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0714286 k( 7) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0714286 k( 8) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0714286 k( 9) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0714286 k( 10) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0714286 k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0714286 k( 12) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286 k( 13) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0714286 k( 14) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0714286 k( 15) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0714286 k( 16) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0714286 k( 17) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0714286 k( 18) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0714286 k( 19) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0714286 k( 20) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0714286 k( 21) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0714286 k( 22) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0714286 k( 23) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286 k( 24) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0714286 k( 25) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0714286 k( 26) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0714286 k( 27) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0714286 k( 28) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0714286 Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20) Estimated max dynamical RAM per process > 0.31Mb Estimated total allocated dynamical RAM > 1.25Mb The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/silicon.save/charge-density.dat Starting wfc are 8 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 11.9 total cpu time spent up to now is 0.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): -5.8099 6.2549 6.2549 6.2549 8.8221 8.8221 8.8221 9.7232 k = 0.0000 0.0000 0.1000 ( 335 PWs) bands (ev): -5.7668 5.9810 6.0722 6.0722 8.7104 9.0571 9.0571 9.9838 k = 0.0000 0.0000 0.2000 ( 335 PWs) bands (ev): -5.6337 5.3339 5.6601 5.6601 8.4238 9.6301 9.6301 10.5192 k = 0.0000 0.0000 0.3000 ( 335 PWs) bands (ev): -5.4133 4.5265 5.1859 5.1859 8.0516 10.3698 10.3698 10.7062 k = 0.0000 0.0000 0.4000 ( 347 PWs) bands (ev): -5.1063 3.6529 4.7266 4.7266 7.6724 10.1364 11.1866 11.1866 k = 0.0000 0.0000 0.5000 ( 343 PWs) bands (ev): -4.7129 2.7564 4.3161 4.3161 7.3316 9.3547 12.0595 12.0595 k = 0.0000 0.0000 0.6000 ( 339 PWs) bands (ev): -4.2358 1.8517 3.9694 3.9694 7.0565 8.6170 12.9618 12.9618 k = 0.0000 0.0000 0.7000 ( 335 PWs) bands (ev): -3.6801 0.9502 3.6936 3.6936 6.8654 7.9924 13.8856 13.8856 k = 0.0000 0.0000 0.8000 ( 335 PWs) bands (ev): -3.0530 0.0683 3.4948 3.4948 6.7657 7.4943 14.8291 14.8291 k = 0.0000 0.0000 0.9000 ( 342 PWs) bands (ev): -2.3563 -0.7867 3.3738 3.3738 6.7691 7.1285 15.7632 15.7632 k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): -1.5978 -1.5978 3.3334 3.3334 6.8886 6.8886 16.4070 16.4070 k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): -5.8099 6.2549 6.2549 6.2549 8.8221 8.8221 8.8221 9.7232 k = 0.0000 0.1000 0.1000 ( 333 PWs) bands (ev): -5.7218 5.5180 5.8909 6.2146 8.9135 8.9856 9.0810 10.3168 k = 0.0000 0.2000 0.2000 ( 335 PWs) bands (ev): -5.4577 4.2238 5.0583 6.0750 9.1873 9.2787 9.3685 11.4991 k = 0.0000 0.3000 0.3000 ( 333 PWs) bands (ev): -5.0244 2.9330 4.0923 5.8016 9.3562 9.6416 9.8965 11.9166 k = 0.0000 0.4000 0.4000 ( 333 PWs) bands (ev): -4.4382 1.7660 3.1712 5.3917 9.1678 10.2713 10.5715 11.9975 k = 0.0000 0.5000 0.5000 ( 339 PWs) bands (ev): -3.7277 0.7540 2.3987 4.8964 8.6931 11.0753 11.3920 12.4083 k = 0.0000 0.6000 0.6000 ( 343 PWs) bands (ev): -2.9584 -0.0844 1.8684 4.3957 8.1262 12.0466 12.3047 13.1205 k = 0.0000 0.7000 0.7000 ( 351 PWs) bands (ev): -2.2636 -0.7459 1.7118 3.9544 7.6098 11.3920 13.1675 13.6967 k = 0.0000 0.8000 0.8000 ( 341 PWs) bands (ev): -1.8118 -1.2182 2.0701 3.6165 7.2165 9.3814 14.4148 14.9686 k = 0.0000 0.9000 0.9000 ( 346 PWs) bands (ev): -1.6351 -1.5030 2.8302 3.4052 6.9710 7.6840 15.6697 15.9429 k = 0.0000 1.0000 1.0000 ( 342 PWs) bands (ev): -1.5978 -1.5978 3.3334 3.3334 6.8886 6.8886 16.4070 16.4070 k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): -5.8099 6.2549 6.2549 6.2549 8.8221 8.8221 8.8221 9.7232 k = 0.1000 0.1000 0.1000 ( 335 PWs) bands (ev): -5.6783 5.1038 6.0496 6.0496 8.8476 9.1205 9.1205 10.6116 k = 0.2000 0.2000 0.2000 ( 332 PWs) bands (ev): -5.2848 3.2219 5.6599 5.6599 8.5038 9.6359 9.6359 12.3332 k = 0.3000 0.3000 0.3000 ( 344 PWs) bands (ev): -4.6592 1.4043 5.3188 5.3188 8.1385 9.8032 9.8032 13.8447 k = 0.4000 0.4000 0.4000 ( 344 PWs) bands (ev): -3.8910 -0.1018 5.1024 5.1024 7.9003 9.6788 9.6788 13.9593 k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): -3.4180 -0.8220 5.0289 5.0289 7.8139 9.5968 9.5968 13.8378 Writing output data file silicon.save init_run : 0.01s CPU 0.02s WALL ( 1 calls) electrons : 0.30s CPU 0.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.30s CPU 0.38s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls) cegterg : 0.26s CPU 0.34s WALL ( 28 calls) Called by sum_band: Called by *egterg: h_psi : 0.12s CPU 0.16s WALL ( 389 calls) g_psi : 0.00s CPU 0.00s WALL ( 333 calls) cdiaghg : 0.08s CPU 0.09s WALL ( 361 calls) Called by h_psi: h_psi:pot : 0.12s CPU 0.16s WALL ( 389 calls) h_psi:calbec : 0.00s CPU 0.01s WALL ( 389 calls) vloc_psi : 0.12s CPU 0.14s WALL ( 389 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 389 calls) General routines calbec : 0.00s CPU 0.01s WALL ( 389 calls) fft : 0.00s CPU 0.00s WALL ( 3 calls) fftw : 0.09s CPU 0.13s WALL ( 4386 calls) davcio : 0.00s CPU 0.00s WALL ( 28 calls) Parallel routines fft_scatter : 0.05s CPU 0.07s WALL ( 4389 calls) PWSCF : 0.56s CPU 0.73s WALL This run was terminated on: 13:23:17 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=