Program PWSCF v.5.4.0 (svn rev. 12487) starts on 13Jun2016 at 11:40: 8 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__PARA -D__SCALAPACK BLAS LIBS : -lmkl_intel_lp64 -lmkl_sequential -lmkl_core LAPACK LIBS : FFT LIBS : -lfftw3 MASS LIBS : Parallel version (MPI), running on 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 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 IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 Any further DFT definition will be discarded Please, verify this is what you really want file H.pbe-vbc.UPF: wavefunction(s) 0S renormalized gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) EXX: grid of k+q points same as grid of k-points Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 222 222 53 7128 7128 886 Max 226 226 56 7136 7136 896 Sum 1789 1789 437 57051 57051 7123 Tot 895 895 219 Title: TDDFPT CH4 Test (PBE0) bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 100.0000 Ry cutoff for Fock operator = 100.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 celldm(1)= 15.000000 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.pbe-mt_gipaw.UPF MD5 check sum: 5ac2f21f2c440b14befe521540822c15 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1073 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for H read from file: ../pseudo/H.pbe-vbc.UPF MD5 check sum: 0ad67d0772b4eb71cad78a7d32695431 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 325 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) No symmetry found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 H tau( 2) = ( 0.0809828 0.0809828 0.0809828 ) 3 H tau( 3) = ( -0.0809828 -0.0809828 0.0809828 ) 4 H tau( 4) = ( 0.0809828 -0.0809828 -0.0809828 ) 5 H tau( 5) = ( -0.0809828 0.0809828 -0.0809828 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 28526 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 445, 4) NL pseudopotentials 0.01 Mb ( 445, 1) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 3565) G-vector shells 0.00 Mb ( 430) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 445, 16) Each subspace H/S matrix 0.00 Mb ( 8, 8) Each matrix 0.00 Mb ( 1, 4) Arrays for rho mixing 1.69 Mb ( 13824, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.005192 starting charge 7.49994, renormalised to 8.00000 negative rho (up, down): 5.538E-03 0.000E+00 Starting wfc are 12 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.498E-03 0.000E+00 total cpu time spent up to now is 0.1 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-03, avg # of iterations = 2.0 negative rho (up, down): 7.032E-04 0.000E+00 total cpu time spent up to now is 0.1 secs iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 2.0 negative rho (up, down): 1.730E-05 0.000E+00 total cpu time spent up to now is 0.1 secs iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-05, avg # of iterations = 2.0 negative rho (up, down): 1.182E-06 0.000E+00 total cpu time spent up to now is 0.2 secs iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-06, avg # of iterations = 1.0 negative rho (up, down): 5.137E-07 0.000E+00 total cpu time spent up to now is 0.2 secs iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs iteration # 8 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs iteration # 9 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs iteration # 10 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-10, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs iteration # 11 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-10, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs iteration # 12 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-11, avg # of iterations = 2.0 total cpu time spent up to now is 0.3 secs iteration # 13 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-12, avg # of iterations = 1.0 total cpu time spent up to now is 0.3 secs iteration # 14 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-12, avg # of iterations = 2.0 total cpu time spent up to now is 0.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -16.7230 -8.9042 -8.9042 -8.9042 highest occupied level (ev): -8.9042 convergence has been achieved in 14 iterations EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.3 secs per-process dynamical memory: 5.2 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-12, avg # of iterations = 9.0 total cpu time spent up to now is 0.4 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 1.0 total cpu time spent up to now is 0.4 secs iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.5 secs iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.5 secs iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 0.5 secs iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-11, avg # of iterations = 2.0 total cpu time spent up to now is 0.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -19.1281 -10.4105 -10.4105 -10.4105 highest occupied level (ev): -10.4105 convergence has been achieved in 6 iterations total energy = -15.97385369 Ry Harris-Foulkes estimate = -15.97385369 Ry est. exchange err (dexx) = 0.00007151 Ry - averaged Fock potential = 2.90017963 Ry + Fock energy = -1.45145575 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.6 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-11, avg # of iterations = 5.0 total cpu time spent up to now is 0.7 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.7 secs iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.7 secs iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-11, avg # of iterations = 3.0 total cpu time spent up to now is 0.8 secs iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-11, avg # of iterations = 1.0 total cpu time spent up to now is 0.8 secs iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 2.0 total cpu time spent up to now is 0.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -19.1260 -10.4100 -10.4100 -10.4100 highest occupied level (ev): -10.4100 convergence has been achieved in 6 iterations total energy = -15.97386106 Ry Harris-Foulkes estimate = -15.97386106 Ry est. exchange err (dexx) = 0.00000073 Ry - averaged Fock potential = 2.90328617 Ry + Fock energy = -1.45183116 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.8 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 4.0 total cpu time spent up to now is 0.9 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.9 secs iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1.0 secs iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-12, avg # of iterations = 2.0 total cpu time spent up to now is 1.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -19.1257 -10.4101 -10.4101 -10.4101 highest occupied level (ev): -10.4101 convergence has been achieved in 4 iterations total energy = -15.97386117 Ry Harris-Foulkes estimate = -15.97386117 Ry est. exchange err (dexx) = 0.00000001 Ry - averaged Fock potential = 2.90371599 Ry + Fock energy = -1.45188485 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 1.0 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1.1 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -19.1257 -10.4101 -10.4101 -10.4101 highest occupied level (ev): -10.4101 convergence has been achieved in 2 iterations total energy = -15.97386117 Ry Harris-Foulkes estimate = -15.97386117 Ry est. exchange err (dexx) = 0.00000000 Ry - averaged Fock potential = 2.90377841 Ry + Fock energy = -1.45189356 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 1.1 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1.1 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-12, 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 ( 3562 PWs) bands (ev): -19.1257 -10.4101 -10.4101 -10.4101 highest occupied level (ev): -10.4101 convergence has been achieved in 2 iterations ! total energy = -15.97386117 Ry Harris-Foulkes estimate = -15.97386117 Ry est. exchange err (dexx) = 0.00000000 Ry - averaged Fock potential = 2.90378813 Ry + Fock energy = -1.45189457 Ry EXX self-consistency reached Writing output data file CH4.save init_run : 0.05s CPU 0.06s WALL ( 1 calls) electrons : 1.00s CPU 1.03s WALL ( 6 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 0.66s CPU 0.69s WALL ( 34 calls) sum_band : 0.04s CPU 0.04s WALL ( 34 calls) v_of_rho : 0.24s CPU 0.25s WALL ( 36 calls) mix_rho : 0.03s CPU 0.03s WALL ( 34 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 80 calls) regterg : 0.66s CPU 0.68s WALL ( 34 calls) Called by sum_band: Called by *egterg: h_psi : 0.61s CPU 0.63s WALL ( 106 calls) g_psi : 0.00s CPU 0.00s WALL ( 71 calls) rdiaghg : 0.04s CPU 0.04s WALL ( 100 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 106 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 117 calls) fft : 0.13s CPU 0.14s WALL ( 387 calls) fftw : 0.11s CPU 0.11s WALL ( 500 calls) fftc : 0.35s CPU 0.36s WALL ( 1160 calls) fftcw : 0.11s CPU 0.11s WALL ( 440 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.40s CPU 0.37s WALL ( 2487 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.01s CPU 0.01s WALL ( 6 calls) vexx : 0.50s CPU 0.52s WALL ( 69 calls) exxenergy : 0.04s CPU 0.05s WALL ( 11 calls) PWSCF : 1.17s CPU 1.22s WALL This run was terminated on: 11:40: 9 13Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=