Program PWSCF v.6.beta (svn rev. 12993M) starts on 21Sep2016 at 15:46:13 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 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) Environ Module ============== Please cite "O. Andreussi, I. Dabo and N. Marzari, J. Chem. Phys. 136, 064102 (2012);" in publications or presentations arising from this work. compensation onset threshold = 0.1000E+00 switching function adopted = SCCS density limit for vacuum region = 0.5000E-02 density limit for bulk solvent = 0.1000E-03 static permittivity = 78.50 epsilon calculation mode = electronic type of numerical differentiator = central diff. number of points in num. diff. = 2 required accuracy = 0.1000E-11 linear mixing parameter = 0.60 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 0.3 secs per-process dynamical memory: 69.7 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 negative rho (up, down): 5.298E-03 0.000E+00 total cpu time spent up to now is 0.7 secs total energy = -15.61290298 Ry Harris-Foulkes estimate = -15.99353366 Ry estimated scf accuracy < 0.55948318 Ry solvation energy = 0.00000000 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 0.9 secs total energy = -15.73565161 Ry Harris-Foulkes estimate = -15.84264762 Ry estimated scf accuracy < 0.19825600 Ry solvation energy = 0.00000000 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 add environment contribution to local potential total cpu time spent up to now is 1.8 secs total energy = -15.77693837 Ry Harris-Foulkes estimate = -15.77891975 Ry estimated scf accuracy < 0.00387210 Ry solvation energy = 0.00000000 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): 5.533E-05 0.000E+00 add environment contribution to local potential total cpu time spent up to now is 2.7 secs total energy = -15.77969916 Ry Harris-Foulkes estimate = -15.72482158 Ry estimated scf accuracy < 0.00014890 Ry solvation energy = -0.00229594 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 10.0 negative rho (up, down): 6.478E-07 0.000E+00 add environment contribution to local potential total cpu time spent up to now is 3.5 secs total energy = -15.77993619 Ry Harris-Foulkes estimate = -15.72434048 Ry estimated scf accuracy < 0.00007272 Ry solvation energy = -0.00251084 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-07, avg # of iterations = 1.0 add environment contribution to local potential total cpu time spent up to now is 4.2 secs total energy = -15.77994960 Ry Harris-Foulkes estimate = -15.72607234 Ry estimated scf accuracy < 0.00000158 Ry solvation energy = -0.00250094 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 4.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev): -16.6924 -9.0823 -9.0823 -9.0823 -0.4778 0.8108 0.9895 0.9895 0.9895 1.1191 1.1191 1.9001 1.9001 1.9001 2.2758 2.2758 2.2759 2.4077 2.4342 2.4343 highest occupied, lowest unoccupied level (ev): -9.0823 -0.4778 ! total energy = -15.77993912 Ry Harris-Foulkes estimate = -15.72594707 Ry estimated scf accuracy < 0.00000058 Ry The total energy is the sum of the following terms: one-electron contribution = -40.18064401 Ry hartree contribution = 20.82570488 Ry xc contribution = -6.06678436 Ry ewald contribution = 9.69577685 Ry solvation energy = -0.00248980 Ry convergence has been achieved in 7 iterations Writing output data file CH4.save init_run : 0.27s CPU 0.29s WALL ( 1 calls) electrons : 3.97s CPU 4.02s WALL ( 1 calls) Called by init_run: wfcinit : 0.06s CPU 0.06s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 1.13s CPU 1.17s WALL ( 7 calls) sum_band : 0.21s CPU 0.21s WALL ( 7 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 8 calls) mix_rho : 0.07s CPU 0.07s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 15 calls) regterg : 1.13s CPU 1.16s WALL ( 7 calls) Called by sum_band: Called by *egterg: h_psi : 0.96s CPU 1.00s WALL ( 38 calls) g_psi : 0.03s CPU 0.03s WALL ( 30 calls) rdiaghg : 0.02s CPU 0.02s WALL ( 37 calls) Called by h_psi: h_psi:pot : 0.95s CPU 0.98s WALL ( 38 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 38 calls) vloc_psi : 0.94s CPU 0.98s WALL ( 38 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 38 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 38 calls) fft : 1.29s CPU 1.30s WALL ( 513 calls) fftw : 0.91s CPU 0.94s WALL ( 536 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.62s CPU 0.63s WALL ( 1049 calls) Environ routines calc_esolv : 0.06s CPU 0.06s WALL ( 7 calls) calc_vsolv : 2.30s CPU 2.30s WALL ( 4 calls) dielectric : 0.12s CPU 0.12s WALL ( 4 calls) get_rhopol : 2.15s CPU 2.15s WALL ( 4 calls) calc_veps : 0.07s CPU 0.07s WALL ( 4 calls) PWSCF : 4.29s CPU 4.37s WALL This run was terminated on: 15:46:17 21Sep2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=