Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:10:26 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 ============================================================ | 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 602 Max 153 153 45 4141 4141 603 Sum 305 305 89 8279 8279 1205 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 convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.000000 celldm(2)= 0.000000 celldm(3)= 2.000000 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= 4 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0312500), wk = 0.5000000 k( 2) = ( 0.0000000 0.0000000 0.0937500), wk = 0.5000000 k( 3) = ( 0.0000000 0.0000000 0.1562500), wk = 0.5000000 k( 4) = ( 0.0000000 0.0000000 0.2187500), wk = 0.5000000 Dense grid: 8279 G-vectors FFT dimensions: ( 20, 20, 40) Estimated max dynamical RAM per process > 2.75MB Estimated total allocated dynamical RAM > 5.50MB Initial potential from superposition of free atoms Check: negative starting charge= -0.002413 starting charge 1.99998, renormalised to 2.00000 negative rho (up, down): 2.413E-03 0.000E+00 Starting wfc are 2 randomized atomic wfcs + 3 random wfc total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.4 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 negative rho (up, down): 5.189E-03 0.000E+00 total cpu time spent up to now is 0.1 secs total energy = -2.33451772 Ry Harris-Foulkes estimate = -2.36796442 Ry estimated scf accuracy < 0.07046686 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-03, avg # of iterations = 1.0 negative rho (up, down): 5.628E-03 0.000E+00 total cpu time spent up to now is 0.1 secs total energy = -2.34083903 Ry Harris-Foulkes estimate = -2.34087998 Ry estimated scf accuracy < 0.00046211 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-05, avg # of iterations = 3.2 negative rho (up, down): 5.684E-03 0.000E+00 total cpu time spent up to now is 0.1 secs total energy = -2.34087720 Ry Harris-Foulkes estimate = -2.34087148 Ry estimated scf accuracy < 0.00001714 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-07, avg # of iterations = 1.8 negative rho (up, down): 5.691E-03 0.000E+00 total cpu time spent up to now is 0.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0312 ( 992 PWs) bands (ev): -10.1933 -0.8411 -0.4300 2.8094 5.7313 k = 0.0000 0.0000 0.0938 ( 1004 PWs) bands (ev): -10.1940 -1.1240 -0.0105 2.6899 5.5065 k = 0.0000 0.0000 0.1562 ( 1008 PWs) bands (ev): -10.1945 -1.3243 0.4300 2.4642 5.2516 k = 0.0000 0.0000 0.2188 ( 1008 PWs) bands (ev): -10.1942 -1.4264 0.7677 2.2320 5.1035 the Fermi energy is -2.2316 ev ! total energy = -2.34087748 Ry Harris-Foulkes estimate = -2.34087751 Ry estimated scf accuracy < 0.00000005 Ry The total energy is the sum of the following terms: one-electron contribution = -2.75951447 Ry hartree contribution = 1.45710985 Ry xc contribution = -1.28749077 Ry ewald contribution = 0.24901790 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 4 iterations Writing output data file H2.save init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 0.06s CPU 0.07s 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 : 0.03s CPU 0.04s WALL ( 4 calls) sum_band : 0.01s CPU 0.01s WALL ( 4 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 5 calls) newd : 0.00s CPU 0.00s WALL ( 5 calls) mix_rho : 0.00s CPU 0.00s WALL ( 4 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 36 calls) cegterg : 0.03s CPU 0.04s WALL ( 16 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 16 calls) addusdens : 0.00s CPU 0.00s WALL ( 4 calls) Called by *egterg: h_psi : 0.01s CPU 0.03s WALL ( 67 calls) s_psi : 0.00s CPU 0.00s WALL ( 67 calls) g_psi : 0.00s CPU 0.00s WALL ( 47 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 63 calls) Called by h_psi: h_psi:pot : 0.01s CPU 0.02s WALL ( 67 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 67 calls) vloc_psi : 0.01s CPU 0.02s WALL ( 67 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 67 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 83 calls) fft : 0.00s CPU 0.01s WALL ( 63 calls) fftw : 0.02s CPU 0.02s WALL ( 592 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls) Parallel routines fft_scatter : 0.01s CPU 0.01s WALL ( 655 calls) PWSCF : 0.12s CPU 0.13s WALL This run was terminated on: 10:10:27 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=