Program PWSCF v.6.beta (svn rev. 12989) starts on 20Sep2016 at 17:41:41 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 HOST : @host@ ARCH : x86_64 CC : icc CPP : cpp F90 : mpiifort F77 : ifort DFLAGS : -D__INTEL -D__FFTW3 -D__MPI -D__SCALAPACK BLAS LIBS : -lmkl_intel_lp64 -lmkl_sequential -lmkl_core LAPACK LIBS : FFT LIBS : -lfftw3 MASS LIBS : Parallel version (MPI), running on 1 processors 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 3181 3181 793 135043 135043 16879 Title: TDDFPT CH4 Test (Symmetry Enabled) bravais-lattice index = 1 lattice parameter (alat) = 20.0000 a.u. unit-cell volume = 8000.0000 (a.u.)^3 number of atoms/cell = 5 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 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) = ( 0.0607371 0.0607371 0.0607371 ) 3 H tau( 3) = ( -0.0607371 -0.0607371 0.0607371 ) 4 H tau( 4) = ( 0.0607371 -0.0607371 -0.0607371 ) 5 H tau( 5) = ( -0.0607371 0.0607371 -0.0607371 ) 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) Estimated max dynamical RAM per process > 59.19Mb Initial potential from superposition of free atoms Check: negative starting charge= -0.018345 starting charge 7.99987, renormalised to 8.00000 negative rho (up, down): 1.835E-02 0.000E+00 Starting wfc are 8 randomized atomic wfcs + 12 random wfc total cpu time spent up to now is 0.2 secs per-process dynamical memory: 45.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 negative rho (up, down): 5.298E-03 0.000E+00 total cpu time spent up to now is 0.6 secs total energy = -15.61290298 Ry Harris-Foulkes estimate = -15.99353366 Ry estimated scf accuracy < 0.55948318 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-03, avg # of iterations = 2.0 negative rho (up, down): 2.712E-03 0.000E+00 total cpu time spent up to now is 0.8 secs total energy = -15.73565161 Ry Harris-Foulkes estimate = -15.84264762 Ry estimated scf accuracy < 0.19825600 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-03, avg # of iterations = 2.0 negative rho (up, down): 8.324E-05 0.000E+00 total cpu time spent up to now is 1.0 secs total energy = -15.77693837 Ry Harris-Foulkes estimate = -15.77891975 Ry estimated scf accuracy < 0.00387210 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-05, avg # of iterations = 6.0 negative rho (up, down): 4.787E-05 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -15.77759877 Ry Harris-Foulkes estimate = -15.77762624 Ry estimated scf accuracy < 0.00007297 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-07, avg # of iterations = 4.0 negative rho (up, down): 5.642E-08 0.000E+00 total cpu time spent up to now is 1.5 secs total energy = -15.77760647 Ry Harris-Foulkes estimate = -15.77761173 Ry estimated scf accuracy < 0.00001214 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev): -16.8108 -9.2108 -9.2107 -9.2107 -0.5155 0.7759 0.9715 0.9715 0.9715 1.1229 1.1229 1.8479 1.8479 1.8480 2.2638 2.2638 2.2639 2.3822 2.4370 2.4380 highest occupied, lowest unoccupied level (ev): -9.2107 -0.5155 ! total energy = -15.77760733 Ry Harris-Foulkes estimate = -15.77760740 Ry estimated scf accuracy < 0.00000014 Ry The total energy is the sum of the following terms: one-electron contribution = -40.20977100 Ry hartree contribution = 20.80090300 Ry xc contribution = -6.06451619 Ry ewald contribution = 9.69577685 Ry convergence has been achieved in 6 iterations Writing output data file CH4.save init_run : 0.18s CPU 0.19s WALL ( 1 calls) electrons : 1.34s CPU 1.41s WALL ( 1 calls) Called by init_run: wfcinit : 0.06s CPU 0.07s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 0.99s CPU 1.05s WALL ( 6 calls) sum_band : 0.18s CPU 0.18s WALL ( 6 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 7 calls) mix_rho : 0.05s CPU 0.06s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 13 calls) regterg : 0.99s CPU 1.04s WALL ( 6 calls) Called by sum_band: Called by *egterg: h_psi : 0.85s CPU 0.91s WALL ( 29 calls) g_psi : 0.02s CPU 0.03s WALL ( 22 calls) rdiaghg : 0.02s CPU 0.02s WALL ( 28 calls) Called by h_psi: h_psi:pot : 0.84s CPU 0.90s WALL ( 29 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 29 calls) vloc_psi : 0.83s CPU 0.89s WALL ( 29 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 29 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 29 calls) fft : 0.09s CPU 0.08s WALL ( 27 calls) fftw : 0.80s CPU 0.85s WALL ( 462 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.18s CPU 0.18s WALL ( 489 calls) PWSCF : 1.57s CPU 1.65s WALL This run was terminated on: 17:41:43 20Sep2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=