Program PWSCF v.4.2 starts on 25May2010 at 14:53:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors 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 Waiting for input... gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 72 npp = 72 ncplane = 5184 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 72 3809 177509 72 3809 177509 949 22119 Title: water bravais-lattice index = 0 lattice parameter (a_0) = 20.0000 a.u. unit-cell volume = 8000.0000 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-05 mixing beta = 0.4000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) EXX-fraction = 0.00 nstep = 2000000000 celldm(1)= 20.000000 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 a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for H read from file H.pbe-van_ak.UPF Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 615 points, 1 beta functions with: l(1) = 0 Q(r) pseudized with 8 coefficients, rinner = 0.800 PseudoPot. # 2 for O read from file O.pbe-van_bm.UPF Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential H 1.00 1.00800 H ( 1.00) O 6.00 15.99900 O ( 1.00) No symmetry found Cartesian axes site n. atom positions (a_0 units) 1 O tau( 1) = ( 0.6096395 0.6550667 0.6564614 ) 2 H tau( 2) = ( 0.5363181 0.6097133 0.6838624 ) 3 H tau( 3) = ( 0.6711500 0.5909105 0.6400208 ) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 G cutoff = 1215.8542 ( 88755 G-vectors) FFT grid: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 11060, 4) NL pseudopotentials 1.69 Mb ( 11060, 10) Each V/rho on FFT grid 5.70 Mb ( 373248) Each G-vector array 0.68 Mb ( 88755) G-vector shells 0.01 Mb ( 1015) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 11060, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 10, 4) Arrays for rho mixing 45.56 Mb ( 373248, 8) alpha, beta MT = 1.9999999999999991 0.25000000000000011 Initial potential from superposition of free atoms Check: negative starting charge= -0.008784 starting charge 7.99998, renormalised to 8.00000 negative rho (up, down): 0.878E-02 0.000E+00 Starting wfc are 6 atomic wfcs ** On entry to DSYGVX parameter number 20 had an illegal value