Program PWSCF v.5.1.1 (svn rev. 11232) starts on 18Oct2014 at 11:21: 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 R & G space division: proc/nbgrp/npool/nimage = 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 file H.pz-vbc.UPF: wavefunction(s) 1S renormalized gamma-point specific algorithms are used 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 793 793 197 33759 33759 4218 Max 798 798 200 33762 33762 4224 Sum 3181 3181 793 135043 135043 16879 Tot 1591 1591 397 Title: TDDFPT H2O Test bravais-lattice index = 1 lattice parameter (alat) = 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= 20 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 100.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 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 alat) 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/alat) 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 O read from file: ../pseudo/O.pz-mt.UPF MD5 check sum: 6c85872a654a48428798af567c59afb1 Pseudo is Norm-conserving, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for H read from file: ../pseudo/H.pz-vbc.UPF MD5 check sum: 90becb985b714f09656c73597998d266 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: atomic species valence mass pseudopotential O 6.00 1.00000 O ( 1.00) H 1.00 1.00000 H ( 1.00) No symmetry found (note: 3 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.5792105 0.5762342 0.5060545 ) 2 H tau( 2) = ( 0.4328890 0.5762342 0.5060545 ) 3 O tau( 3) = ( 0.5060498 0.5189046 0.5060545 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 67522 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 2112, 20) NL pseudopotentials 0.03 Mb ( 2112, 1) Each V/rho on FFT grid 1.00 Mb ( 65536) Each G-vector array 0.13 Mb ( 16881) G-vector shells 0.01 Mb ( 836) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 2112, 80) Each subspace H/S matrix 0.05 Mb ( 80, 80) Each matrix 0.00 Mb ( 1, 20) Arrays for rho mixing 8.00 Mb ( 65536, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.203013 starting charge 7.99995, renormalised to 8.00000 negative rho (up, down): 2.030E-01 0.000E+00 Starting wfc are 6 randomized atomic wfcs + 14 random wfc total cpu time spent up to now is 0.2 secs per-process dynamical memory: 13.7 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.0 negative rho (up, down): 5.710E-02 0.000E+00 total cpu time spent up to now is 0.5 secs total energy = -33.04052740 Ry Harris-Foulkes estimate = -33.09842630 Ry estimated scf accuracy < 0.13909655 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 1.0 negative rho (up, down): 8.483E-03 0.000E+00 total cpu time spent up to now is 0.6 secs total energy = -33.04401017 Ry Harris-Foulkes estimate = -33.04801878 Ry estimated scf accuracy < 0.00925210 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 3.0 negative rho (up, down): 2.017E-03 0.000E+00 total cpu time spent up to now is 0.7 secs total energy = -33.04470242 Ry Harris-Foulkes estimate = -33.04641281 Ry estimated scf accuracy < 0.00337180 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-05, avg # of iterations = 8.0 negative rho (up, down): 5.249E-05 0.000E+00 total cpu time spent up to now is 0.9 secs total energy = -33.04544191 Ry Harris-Foulkes estimate = -33.04545029 Ry estimated scf accuracy < 0.00003598 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-07, avg # of iterations = 6.0 total cpu time spent up to now is 1.1 secs total energy = -33.04545199 Ry Harris-Foulkes estimate = -33.04545095 Ry estimated scf accuracy < 0.00000131 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev): -27.6181 -12.6807 -9.4396 -6.8631 -1.1113 0.2552 0.7140 0.9647 0.9736 1.0813 1.1320 1.7940 1.8938 2.1715 2.2088 2.2447 2.2770 2.3581 2.4096 2.4743 highest occupied, lowest unoccupied level (ev): -6.8631 -1.1113 ! total energy = -33.04545213 Ry Harris-Foulkes estimate = -33.04545216 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = -61.40168465 Ry hartree contribution = 31.71351838 Ry xc contribution = -7.89821149 Ry ewald contribution = 4.54092564 Ry convergence has been achieved in 6 iterations Writing output data file H2O.save init_run : 0.13s CPU 0.16s WALL ( 1 calls) electrons : 1.05s CPU 1.07s WALL ( 1 calls) Called by init_run: wfcinit : 0.06s CPU 0.08s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 0.81s CPU 0.83s WALL ( 6 calls) sum_band : 0.14s CPU 0.14s WALL ( 6 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 7 calls) mix_rho : 0.03s CPU 0.03s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 13 calls) regterg : 0.81s CPU 0.82s WALL ( 6 calls) Called by *egterg: h_psi : 0.74s CPU 0.75s WALL ( 36 calls) g_psi : 0.01s CPU 0.01s WALL ( 29 calls) rdiaghg : 0.04s CPU 0.06s WALL ( 35 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 36 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 36 calls) fft : 0.08s CPU 0.08s WALL ( 27 calls) fftw : 0.77s CPU 0.78s WALL ( 504 calls) Parallel routines fft_scatter : 0.19s CPU 0.19s WALL ( 531 calls) PWSCF : 1.28s CPU 1.35s WALL This run was terminated on: 11:21: 7 18Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=