Program PWSCF v.5.3.0 (svn rev. 12139) starts on 1Mar2016 at 16: 8: 6 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 K-points division: npool = 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 Atomic positions and unit cell read from directory: ./pb.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 703 703 211 12387 12387 2109 bravais-lattice index = 2 lattice parameter (alat) = 9.2700 a.u. unit-cell volume = 199.1495 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = PZ ( 1 1 0 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.270000 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 Pb read from file: ../../pp/pb_s.UPF MD5 check sum: 7774f596943a2055f0d8d19eea6f2ae8 Pseudo is Norm-conserving, Zval = 14.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1281 points, 4 beta functions with: l(1) = 2 l(2) = 2 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 27 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0370370 k( 3) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0370370 k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0370370 k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0370370 k( 7) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0370370 k( 8) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0370370 k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0370370 k( 11) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0370370 k( 12) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 13) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0370370 k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0370370 k( 17) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0370370 k( 18) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0370370 k( 19) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0370370 k( 20) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0370370 k( 21) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 22) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0370370 k( 23) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0370370 k( 24) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 25) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0370370 k( 26) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0370370 k( 27) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0370370 Dense grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.06 Mb ( 3160, 22) NL pseudopotentials 0.39 Mb ( 1580, 16) Each V/rho on FFT grid 0.71 Mb ( 46656) Each G-vector array 0.09 Mb ( 12387) G-vector shells 0.00 Mb ( 175) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.24 Mb ( 3160, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.01 Mb ( 16, 2, 22) The potential is recalculated from file : ./pb.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 7.14E-13, avg # of iterations = 19.3 total cpu time spent up to now is 14.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -6.9830 -6.9830 -6.9830 -6.9830 -4.4810 -4.4810 -4.3693 -4.3693 -4.3693 -4.3693 -0.5407 -0.5407 16.4807 16.4807 19.9086 19.9086 19.9086 19.9086 21.9538 21.9538 23.0227 23.0227 k =-0.3333 0.3333-0.3333 ( 1540 PWs) bands (ev): -6.9717 -6.9717 -6.9212 -6.9212 -4.4494 -4.4494 -4.3804 -4.3804 -4.2502 -4.2502 1.6151 1.6151 9.6768 9.6768 16.3684 16.3684 18.3349 18.3349 20.9084 20.9084 22.5924 22.5924 k =-0.6667 0.6667-0.6667 ( 1540 PWs) bands (ev): -6.9717 -6.9717 -6.9212 -6.9212 -4.4494 -4.4494 -4.3804 -4.3804 -4.2502 -4.2502 1.6151 1.6151 9.6768 9.6768 16.3684 16.3684 18.3349 18.3349 20.9084 20.9084 22.5924 22.5924 k = 0.3333 0.3333 0.3333 ( 1540 PWs) bands (ev): -6.9717 -6.9717 -6.9212 -6.9212 -4.4494 -4.4494 -4.3804 -4.3804 -4.2502 -4.2502 1.6151 1.6151 9.6768 9.6768 16.3684 16.3684 18.3349 18.3349 20.9084 20.9084 22.5924 22.5924 k = 0.0000 0.6667 0.0000 ( 1580 PWs) bands (ev): -6.9619 -6.9619 -6.9143 -6.9143 -4.4458 -4.4458 -4.3762 -4.3762 -4.1927 -4.1927 2.3307 2.3307 11.0145 11.0145 13.8283 13.8283 15.0491 15.0491 18.1329 18.1329 19.0118 19.0118 k =-0.3333 1.0000-0.3333 ( 1568 PWs) bands (ev): -6.9428 -6.9428 -6.8996 -6.8996 -4.4177 -4.4177 -4.3345 -4.3345 -4.2406 -4.2406 4.2194 4.2194 9.0297 9.0297 10.0997 10.0997 15.1164 15.1164 18.7741 18.7741 25.8614 25.8614 k = 0.6667 0.6667 0.6667 ( 1540 PWs) bands (ev): -6.9717 -6.9717 -6.9212 -6.9212 -4.4494 -4.4494 -4.3804 -4.3804 -4.2502 -4.2502 1.6151 1.6151 9.6768 9.6768 16.3684 16.3684 18.3349 18.3349 20.9084 20.9084 22.5924 22.5924 k = 0.3333 1.0000 0.3333 ( 1568 PWs) bands (ev): -6.9428 -6.9428 -6.8996 -6.8996 -4.4177 -4.4177 -4.3345 -4.3345 -4.2406 -4.2406 4.2194 4.2194 9.0297 9.0297 10.0997 10.0997 15.1164 15.1164 18.7741 18.7741 25.8614 25.8614 k = 0.0000 1.3333 0.0000 ( 1580 PWs) bands (ev): -6.9619 -6.9619 -6.9143 -6.9143 -4.4458 -4.4458 -4.3762 -4.3762 -4.1927 -4.1927 2.3307 2.3307 11.0145 11.0145 13.8283 13.8283 15.0491 15.0491 18.1329 18.1329 19.0118 19.0118 k =-0.3333-0.3333 0.3333 ( 1540 PWs) bands (ev): -6.9717 -6.9717 -6.9212 -6.9212 -4.4494 -4.4494 -4.3804 -4.3804 -4.2502 -4.2502 1.6151 1.6151 9.6768 9.6768 16.3684 16.3684 18.3349 18.3349 20.9084 20.9084 22.5924 22.5924 k =-0.6667 0.0000 0.0000 ( 1580 PWs) bands (ev): -6.9619 -6.9619 -6.9143 -6.9143 -4.4458 -4.4458 -4.3762 -4.3762 -4.1927 -4.1927 2.3307 2.3307 11.0145 11.0145 13.8283 13.8283 15.0491 15.0491 18.1329 18.1329 19.0118 19.0118 k =-1.0000 0.3333-0.3333 ( 1568 PWs) bands (ev): -6.9428 -6.9428 -6.8996 -6.8996 -4.4177 -4.4177 -4.3345 -4.3345 -4.2406 -4.2406 4.2194 4.2194 9.0297 9.0297 10.0997 10.0997 15.1164 15.1164 18.7741 18.7741 25.8614 25.8614 k = 0.0000 0.0000 0.6667 ( 1580 PWs) bands (ev): -6.9619 -6.9619 -6.9143 -6.9143 -4.4458 -4.4458 -4.3762 -4.3762 -4.1927 -4.1927 2.3307 2.3307 11.0145 11.0145 13.8283 13.8283 15.0491 15.0491 18.1329 18.1329 19.0118 19.0118 k =-0.3333 0.3333 0.3333 ( 1540 PWs) bands (ev): -6.9717 -6.9717 -6.9212 -6.9212 -4.4494 -4.4494 -4.3804 -4.3804 -4.2502 -4.2502 1.6151 1.6151 9.6768 9.6768 16.3684 16.3684 18.3349 18.3349 20.9084 20.9084 22.5924 22.5924 k =-0.6667 0.6667-0.0000 ( 1568 PWs) bands (ev): -6.9428 -6.9428 -6.8996 -6.8996 -4.4177 -4.4177 -4.3345 -4.3345 -4.2406 -4.2406 4.2194 4.2194 9.0297 9.0297 10.0997 10.0997 15.1164 15.1164 18.7741 18.7741 25.8614 25.8614 k = 0.3333 0.3333 1.0000 ( 1568 PWs) bands (ev): -6.9428 -6.9428 -6.8996 -6.8996 -4.4177 -4.4177 -4.3345 -4.3345 -4.2406 -4.2406 4.2194 4.2194 9.0297 9.0297 10.0997 10.0997 15.1164 15.1164 18.7741 18.7741 25.8614 25.8614 k = 0.0000 0.6667 0.6667 ( 1568 PWs) bands (ev): -6.9428 -6.9428 -6.8996 -6.8996 -4.4177 -4.4177 -4.3345 -4.3345 -4.2406 -4.2406 4.2194 4.2194 9.0297 9.0297 10.0997 10.0997 15.1164 15.1164 18.7741 18.7741 25.8614 25.8614 k =-0.3333 1.0000 0.3333 ( 1568 PWs) bands (ev): -6.9428 -6.9428 -6.8996 -6.8996 -4.4177 -4.4177 -4.3345 -4.3345 -4.2406 -4.2406 4.2194 4.2194 9.0297 9.0297 10.0997 10.0997 15.1164 15.1164 18.7741 18.7741 25.8614 25.8614 k =-0.6667-0.6667 0.6667 ( 1540 PWs) bands (ev): -6.9717 -6.9717 -6.9212 -6.9212 -4.4494 -4.4494 -4.3804 -4.3804 -4.2502 -4.2502 1.6151 1.6151 9.6768 9.6768 16.3684 16.3684 18.3349 18.3349 20.9084 20.9084 22.5924 22.5924 k =-1.0000-0.3333 0.3333 ( 1568 PWs) bands (ev): -6.9428 -6.9428 -6.8996 -6.8996 -4.4177 -4.4177 -4.3345 -4.3345 -4.2406 -4.2406 4.2194 4.2194 9.0297 9.0297 10.0997 10.0997 15.1164 15.1164 18.7741 18.7741 25.8614 25.8614 k =-1.3333 0.0000 0.0000 ( 1580 PWs) bands (ev): -6.9619 -6.9619 -6.9143 -6.9143 -4.4458 -4.4458 -4.3762 -4.3762 -4.1927 -4.1927 2.3307 2.3307 11.0145 11.0145 13.8283 13.8283 15.0491 15.0491 18.1329 18.1329 19.0118 19.0118 k =-0.3333-0.3333 1.0000 ( 1568 PWs) bands (ev): -6.9428 -6.9428 -6.8996 -6.8996 -4.4177 -4.4177 -4.3345 -4.3345 -4.2406 -4.2406 4.2194 4.2194 9.0297 9.0297 10.0997 10.0997 15.1164 15.1164 18.7741 18.7741 25.8614 25.8614 k =-0.6667-0.0000 0.6667 ( 1568 PWs) bands (ev): -6.9428 -6.9428 -6.8996 -6.8996 -4.4177 -4.4177 -4.3345 -4.3345 -4.2406 -4.2406 4.2194 4.2194 9.0297 9.0297 10.0997 10.0997 15.1164 15.1164 18.7741 18.7741 25.8614 25.8614 k =-1.0000 0.3333 0.3333 ( 1568 PWs) bands (ev): -6.9428 -6.9428 -6.8996 -6.8996 -4.4177 -4.4177 -4.3345 -4.3345 -4.2406 -4.2406 4.2194 4.2194 9.0297 9.0297 10.0997 10.0997 15.1164 15.1164 18.7741 18.7741 25.8614 25.8614 k = 0.0000 0.0000 1.3333 ( 1580 PWs) bands (ev): -6.9619 -6.9619 -6.9143 -6.9143 -4.4458 -4.4458 -4.3762 -4.3762 -4.1927 -4.1927 2.3307 2.3307 11.0145 11.0145 13.8283 13.8283 15.0491 15.0491 18.1329 18.1329 19.0118 19.0118 k =-0.3333 0.3333 1.0000 ( 1568 PWs) bands (ev): -6.9428 -6.9428 -6.8996 -6.8996 -4.4177 -4.4177 -4.3345 -4.3345 -4.2406 -4.2406 4.2194 4.2194 9.0297 9.0297 10.0997 10.0997 15.1164 15.1164 18.7741 18.7741 25.8614 25.8614 k =-0.6667 0.6667 0.6667 ( 1540 PWs) bands (ev): -6.9717 -6.9717 -6.9212 -6.9212 -4.4494 -4.4494 -4.3804 -4.3804 -4.2502 -4.2502 1.6151 1.6151 9.6768 9.6768 16.3684 16.3684 18.3349 18.3349 20.9084 20.9084 22.5924 22.5924 the Fermi energy is 10.1220 ev Writing output data file pb.save init_run : 0.40s CPU 0.41s WALL ( 1 calls) electrons : 13.69s CPU 13.72s 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 : 13.69s CPU 13.72s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 7 calls) cegterg : 12.36s CPU 12.38s WALL ( 10 calls) Called by sum_band: Called by *egterg: h_psi : 8.83s CPU 8.85s WALL ( 166 calls) g_psi : 0.04s CPU 0.04s WALL ( 149 calls) cdiaghg : 0.34s CPU 0.34s WALL ( 156 calls) Called by h_psi: add_vuspsi : 0.27s CPU 0.27s WALL ( 166 calls) General routines calbec : 0.26s CPU 0.26s WALL ( 166 calls) fft : 0.01s CPU 0.01s WALL ( 6 calls) fftw : 7.43s CPU 7.44s WALL ( 7676 calls) davcio : 0.00s CPU 0.00s WALL ( 7 calls) Parallel routines fft_scatter : 0.31s CPU 0.32s WALL ( 7682 calls) PWSCF : 14.30s CPU 14.33s WALL This run was terminated on: 16: 8:20 1Mar2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=