Program PWSCF v.4.99 starts on 12Jan2012 at 13: 6:19 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.php Parallel version (MPI), running on 4 processors R & G space division: proc/pool = 4 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... Reading input from stdin Warning: card &IONS ignored Warning: card / ignored 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 1787 1787 445 113964 113964 14262 Max 1790 1790 450 113970 113970 14264 Sum 7153 7153 1789 455863 455863 57051 Tot 3577 3577 895 Title: TDDFPT CH4 Test for projection bravais-lattice index = 1 lattice parameter (alat) = 30.0000 a.u. unit-cell volume = 27000.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 8 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) EXX-fraction = 0.00 celldm(1)= 30.000000 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 C read from file: ../pseudo/C.pz-vbc.UPF MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 269 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 C 4.00 1.00000 C ( 1.00) H 1.00 1.00000 H ( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 H tau( 2) = ( 0.0404914 0.0404914 0.0404914 ) 3 H tau( 3) = ( -0.0404914 -0.0404914 0.0404914 ) 4 H tau( 4) = ( 0.0404914 -0.0404914 -0.0404914 ) 5 H tau( 5) = ( -0.0404914 0.0404914 -0.0404914 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 227932 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 7131, 8) NL pseudopotentials 0.11 Mb ( 7131, 1) Each V/rho on FFT grid 3.38 Mb ( 221184) Each G-vector array 0.43 Mb ( 56985) G-vector shells 0.01 Mb ( 1880) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.74 Mb ( 7131, 32) Each subspace H/S matrix 0.01 Mb ( 32, 32) Each matrix 0.00 Mb ( 1, 8) Arrays for rho mixing 27.00 Mb ( 221184, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.039302 starting charge 7.99987, renormalised to 8.00000 negative rho (up, down): 0.393E-01 0.000E+00 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.6 secs per-process dynamical memory: 38.9 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 0.116E-01 0.000E+00 total cpu time spent up to now is 1.8 secs total energy = -15.61234295 Ry Harris-Foulkes estimate = -15.99276112 Ry estimated scf accuracy < 0.55905247 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-03, avg # of iterations = 3.0 negative rho (up, down): 0.615E-02 0.000E+00 total cpu time spent up to now is 3.1 secs total energy = -15.73504884 Ry Harris-Foulkes estimate = -15.84223600 Ry estimated scf accuracy < 0.19881760 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 2.0 negative rho (up, down): 0.216E-03 0.000E+00 total cpu time spent up to now is 4.4 secs total energy = -15.77628566 Ry Harris-Foulkes estimate = -15.77835559 Ry estimated scf accuracy < 0.00405796 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-05, avg # of iterations = 16.0 negative rho (up, down): 0.293E-03 0.000E+00 total cpu time spent up to now is 7.4 secs total energy = -15.77713531 Ry Harris-Foulkes estimate = -15.77718905 Ry estimated scf accuracy < 0.00013237 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 8.0 negative rho (up, down): 0.448E-06 0.000E+00 total cpu time spent up to now is 9.0 secs total energy = -15.77714475 Ry Harris-Foulkes estimate = -15.77715729 Ry estimated scf accuracy < 0.00002707 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-07, avg # of iterations = 1.0 total cpu time spent up to now is 9.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28526 PWs) bands (ev): -16.9081 -9.3074 -9.3074 -9.3073 -0.4491 0.1311 0.4247 0.4247 highest occupied, lowest unoccupied level (ev): -9.3073 -0.4491 ! total energy = -15.77714681 Ry Harris-Foulkes estimate = -15.77714689 Ry estimated scf accuracy < 0.00000020 Ry The total energy is the sum of the following terms: one-electron contribution = -46.10003825 Ry hartree contribution = 23.71636619 Ry xc contribution = -6.06422314 Ry ewald contribution = 12.67074838 Ry convergence has been achieved in 6 iterations Writing output data file ch4-pr.save init_run : 0.53s CPU 0.56s WALL ( 1 calls) electrons : 9.09s CPU 9.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.18s CPU 0.18s WALL ( 1 calls) potinit : 0.16s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 5.92s CPU 5.99s WALL ( 6 calls) sum_band : 1.27s CPU 1.28s WALL ( 6 calls) v_of_rho : 0.74s CPU 0.76s WALL ( 7 calls) mix_rho : 0.50s CPU 0.52s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 13 calls) regterg : 5.91s CPU 5.98s WALL ( 6 calls) Called by *egterg: h_psi : 5.51s CPU 5.57s WALL ( 41 calls) g_psi : 0.04s CPU 0.04s WALL ( 34 calls) rdiaghg : 0.02s CPU 0.02s WALL ( 40 calls) Called by h_psi: add_vuspsi : 0.01s CPU 0.01s WALL ( 41 calls) General routines calbec : 0.11s CPU 0.11s WALL ( 41 calls) fft : 1.16s CPU 1.18s WALL ( 27 calls) fftw : 5.25s CPU 5.31s WALL ( 234 calls) Parallel routines fft_scatter : 2.61s CPU 2.67s WALL ( 261 calls) PWSCF : 10.07s CPU 10.32s WALL This run was terminated on: 13: 6:30 12Jan2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=