Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 16:10:15 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/Pt.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 237 111 42 3426 1114 229 Max 238 112 43 3429 1115 230 Sum 475 223 85 6855 2229 459 bravais-lattice index = 2 lattice parameter (alat) = 7.4200 a.u. unit-cell volume = 102.1296 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 250.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.420000 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 Pt read from file: /home/pietro/espresso-svn/pseudo/Pt.rel-pz-n-rrkjus.UPF MD5 check sum: 4baafe8ec1942611396c7a5466f52249 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pt 10.00 195.07800 Pt( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( 0.1000000 0.0000000 0.0000000), wk = 0.1250000 k( 3) = ( 1.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 4) = ( 0.4000000 0.2000000 0.1000000), wk = 0.1250000 k( 5) = ( 0.4000000 0.4000000 0.0000000), wk = 0.1250000 k( 6) = ( 0.4000000 0.4000000 0.4000000), wk = 0.1250000 k( 7) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000 k( 8) = ( 0.7500000 0.7500000 0.0000000), wk = 0.1250000 Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20) Estimated max dynamical RAM per process > 3.42MB Estimated total allocated dynamical RAM > 6.84MB Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/Pt.save/charge-density.dat Starting wfc are 12 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 15.9 total cpu time spent up to now is 1.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 283 PWs) bands (ev): 7.2728 7.2728 13.2971 13.2971 13.2971 13.2971 14.2907 14.2907 16.1186 16.1186 16.1186 16.1186 34.8403 34.8403 38.3612 38.3612 39.6541 39.6541 k = 0.1000 0.0000 0.0000 ( 283 PWs) bands (ev): 7.4060 7.4060 13.2651 13.2651 13.3540 13.3540 14.3145 14.3145 16.0330 16.0330 16.1501 16.1501 35.0226 35.0226 38.0756 38.0756 39.1253 39.1253 k = 1.0000 0.0000 0.0000 ( 286 PWs) bands (ev): 10.4415 10.4415 10.8729 10.8729 17.3737 17.3737 17.6768 17.6768 18.6587 18.6587 19.1027 19.1027 26.2686 26.2686 28.7375 28.7375 30.2808 30.2808 k = 0.4000 0.2000 0.1000 ( 290 PWs) bands (ev): 9.6596 9.6596 12.6763 12.6763 13.6731 13.6731 14.9432 14.9432 15.7177 15.7177 16.9325 16.9325 32.0503 32.0503 35.7818 35.7818 37.6057 37.6057 k = 0.4000 0.4000 0.0000 ( 289 PWs) bands (ev): 10.6362 10.6362 12.6771 12.6771 13.5162 13.5162 15.0202 15.0202 15.4542 15.4542 18.0748 18.0748 30.3505 30.3505 32.8951 32.8951 37.6060 37.6060 k = 0.4000 0.4000 0.4000 ( 281 PWs) bands (ev): 10.1552 10.1552 13.2265 13.2265 14.2762 14.2762 15.3892 15.3892 17.0673 17.0673 17.6315 17.6315 25.3708 25.3708 34.2925 34.2925 37.6881 37.6881 k = 0.5000 0.5000 0.5000 ( 272 PWs) bands (ev): 10.1739 10.1739 13.1418 13.1418 14.1581 14.1581 16.9034 16.9034 17.2989 17.2989 17.9629 17.9629 23.3573 23.3573 33.8780 33.8780 36.9541 36.9541 k = 0.7500 0.7500 0.0000 ( 276 PWs) bands (ev): 11.2367 11.2367 11.9860 11.9860 14.5665 14.5665 16.2488 16.2488 17.5329 17.5329 23.3261 23.3261 24.2246 24.2246 27.5534 27.5534 32.6917 32.6917 the Fermi energy is 17.4572 ev Writing output data file Pt.save init_run : 0.56s CPU 0.60s WALL ( 1 calls) electrons : 0.53s CPU 0.53s 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 : 0.53s CPU 0.53s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 8 calls) cegterg : 0.50s CPU 0.50s WALL ( 8 calls) Called by sum_band: Called by *egterg: h_psi : 0.22s CPU 0.20s WALL ( 143 calls) s_psi : 0.03s CPU 0.02s WALL ( 143 calls) g_psi : 0.00s CPU 0.00s WALL ( 127 calls) cdiaghg : 0.10s CPU 0.14s WALL ( 135 calls) Called by h_psi: h_psi:pot : 0.21s CPU 0.20s WALL ( 143 calls) h_psi:calbec : 0.02s CPU 0.02s WALL ( 143 calls) vloc_psi : 0.17s CPU 0.16s WALL ( 143 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 143 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 143 calls) fft : 0.00s CPU 0.01s WALL ( 12 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 0.13s CPU 0.12s WALL ( 6196 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.00s CPU 0.00s WALL ( 8 calls) Parallel routines fft_scatter : 0.03s CPU 0.03s WALL ( 6212 calls) PWSCF : 1.27s CPU 1.31s WALL This run was terminated on: 16:10:16 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=