Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:10:29 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 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/H2.save/ ============================================================ | pseudopotential report for atomic species: 1 | | pseudo potential version 7 3 2 | ------------------------------------------------------------ | hydrogen PBE exchange-corr | | z = 1. zv( 1) = 1. exfact = 5.00000 | | ifpcor = 0 atomic energy = -0.91772 Ry | | index orbital occupation energy | | 1 100 1.00 -0.48 | | rinner = 0.5000 | | new generation scheme: | | nbeta = 1 kkbeta = 271 rcloc = 0.6000 | | ibeta l epsilon rcut | | 1 0 -0.48 0.80 | ============================================================ 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 152 152 44 4138 4138 612 Max 153 153 45 4141 4141 617 Sum 305 305 89 8279 8279 1229 bravais-lattice index = 6 lattice parameter (alat) = 7.0000 a.u. unit-cell volume = 686.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 2.00 number of Kohn-Sham states= 5 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 80.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.000000 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.500000 ) PseudoPot. # 1 for hy read from file: /home/pietro/espresso-svn/pseudo/H_US.van MD5 check sum: a9a9bfe98ff56cf4de197d71fc46bb44 Pseudo is Ultrasoft, Zval = 1.0 Generated by Vanderbilt code, v. 7.3.2 Using radial grid of 399 points, 1 beta functions with: l(1) = 0 Q(r) pseudized with 8 coefficients, rinner = 0.500 atomic species valence mass pseudopotential H 1.00 1.00000 hy( 1.00) 4 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.3500000 0.3500000 0.8900000 ) 2 H tau( 2) = ( 0.3500000 0.3500000 1.1100000 ) number of k points= 21 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0952381 k( 2) = ( 0.0000000 0.0000000 0.0125000), wk = 0.0952381 k( 3) = ( 0.0000000 0.0000000 0.0250000), wk = 0.0952381 k( 4) = ( 0.0000000 0.0000000 0.0375000), wk = 0.0952381 k( 5) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0952381 k( 6) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0952381 k( 7) = ( 0.0000000 0.0000000 0.0750000), wk = 0.0952381 k( 8) = ( 0.0000000 0.0000000 0.0875000), wk = 0.0952381 k( 9) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0952381 k( 10) = ( 0.0000000 0.0000000 0.1125000), wk = 0.0952381 k( 11) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0952381 k( 12) = ( 0.0000000 0.0000000 0.1375000), wk = 0.0952381 k( 13) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0952381 k( 14) = ( 0.0000000 0.0000000 0.1625000), wk = 0.0952381 k( 15) = ( 0.0000000 0.0000000 0.1750000), wk = 0.0952381 k( 16) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0952381 k( 17) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0952381 k( 18) = ( 0.0000000 0.0000000 0.2125000), wk = 0.0952381 k( 19) = ( 0.0000000 0.0000000 0.2250000), wk = 0.0952381 k( 20) = ( 0.0000000 0.0000000 0.2375000), wk = 0.0952381 k( 21) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0952381 Dense grid: 8279 G-vectors FFT dimensions: ( 20, 20, 40) Estimated max dynamical RAM per process > 1.46MB Estimated total allocated dynamical RAM > 2.91MB The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/H2.save/charge-density.dat negative rho (up, down): 5.691E-03 0.000E+00 Starting wfc are 2 randomized atomic wfcs + 3 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 5.00E-08, avg # of iterations = 13.9 total cpu time spent up to now is 0.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 983 PWs) bands (ev): -10.1901 -0.7290 -0.5583 2.8248 5.7681 k = 0.0000 0.0000 0.0125 ( 983 PWs) bands (ev): -10.1901 -0.7558 -0.5286 2.8224 5.7623 k = 0.0000 0.0000 0.0250 ( 988 PWs) bands (ev): -10.1907 -0.8105 -0.4655 2.8152 5.7450 k = 0.0000 0.0000 0.0375 ( 992 PWs) bands (ev): -10.1907 -0.8710 -0.3910 2.8033 5.7172 k = 0.0000 0.0000 0.0500 ( 1000 PWs) bands (ev): -10.1917 -0.9316 -0.3109 2.7864 5.6804 k = 0.0000 0.0000 0.0625 ( 1008 PWs) bands (ev): -10.1921 -0.9900 -0.2275 2.7648 5.6364 k = 0.0000 0.0000 0.0750 ( 1004 PWs) bands (ev): -10.1915 -1.0458 -0.1416 2.7386 5.5872 k = 0.0000 0.0000 0.0875 ( 1004 PWs) bands (ev): -10.1914 -1.0984 -0.0540 2.7076 5.5344 k = 0.0000 0.0000 0.1000 ( 1004 PWs) bands (ev): -10.1914 -1.1476 0.0347 2.6720 5.4800 k = 0.0000 0.0000 0.1125 ( 996 PWs) bands (ev): -10.1908 -1.1932 0.1242 2.6321 5.4256 k = 0.0000 0.0000 0.1250 ( 1000 PWs) bands (ev): -10.1913 -1.2353 0.2134 2.5880 5.3723 k = 0.0000 0.0000 0.1375 ( 1000 PWs) bands (ev): -10.1913 -1.2735 0.3019 2.5406 5.3216 k = 0.0000 0.0000 0.1500 ( 1008 PWs) bands (ev): -10.1920 -1.3079 0.3884 2.4905 5.2744 k = 0.0000 0.0000 0.1625 ( 1008 PWs) bands (ev): -10.1919 -1.3384 0.4722 2.4389 5.2315 k = 0.0000 0.0000 0.1750 ( 1008 PWs) bands (ev): -10.1918 -1.3649 0.5517 2.3871 5.1935 k = 0.0000 0.0000 0.1875 ( 1008 PWs) bands (ev): -10.1918 -1.3874 0.6252 2.3368 5.1608 k = 0.0000 0.0000 0.2000 ( 1000 PWs) bands (ev): -10.1916 -1.4057 0.6907 2.2903 5.1338 k = 0.0000 0.0000 0.2125 ( 1008 PWs) bands (ev): -10.1917 -1.4201 0.7457 2.2497 5.1125 k = 0.0000 0.0000 0.2250 ( 1012 PWs) bands (ev): -10.1922 -1.4305 0.7875 2.2179 5.0973 k = 0.0000 0.0000 0.2375 ( 1012 PWs) bands (ev): -10.1922 -1.4366 0.8138 2.1977 5.0881 k = 0.0000 0.0000 0.2500 ( 1012 PWs) bands (ev): -10.1922 -1.4387 0.8228 2.1907 5.0851 Writing output data file H2.save init_run : 0.02s CPU 0.03s WALL ( 1 calls) electrons : 0.19s CPU 0.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.19s CPU 0.20s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 21 calls) cegterg : 0.17s CPU 0.19s WALL ( 21 calls) Called by sum_band: Called by *egterg: h_psi : 0.11s CPU 0.11s WALL ( 333 calls) s_psi : 0.00s CPU 0.00s WALL ( 333 calls) g_psi : 0.00s CPU 0.00s WALL ( 291 calls) cdiaghg : 0.02s CPU 0.02s WALL ( 312 calls) Called by h_psi: h_psi:pot : 0.11s CPU 0.11s WALL ( 333 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 333 calls) vloc_psi : 0.10s CPU 0.11s WALL ( 333 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 333 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 333 calls) fft : 0.00s CPU 0.00s WALL ( 11 calls) fftw : 0.10s CPU 0.09s WALL ( 2306 calls) davcio : 0.00s CPU 0.00s WALL ( 21 calls) Parallel routines fft_scatter : 0.02s CPU 0.02s WALL ( 2317 calls) PWSCF : 0.31s CPU 0.33s WALL This run was terminated on: 10:10:30 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=