Program PWSCF v.5.4.0 (svn rev. 12487) starts on 13Jun2016 at 11:46:56 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 = HF ( 5 0 0 0 0 0) EXX-fraction = 1.00 Any further DFT definition will be discarded Please, verify this is what you really want file H.pz-vbc.UPF: wavefunction(s) 1S 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 (TDHF) 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 = HF ( 5 0 0 0 0 0) EXX-fraction = 1.00 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.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) 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= -0.007168 starting charge 7.99987, renormalised to 8.00000 negative rho (up, down): 7.168E-03 0.000E+00 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 2.9 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.984E-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 = 6.36E-03, avg # of iterations = 2.0 negative rho (up, down): 9.008E-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 = 2.30E-03, avg # of iterations = 2.0 negative rho (up, down): 3.036E-06 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 = 5.86E-05, avg # of iterations = 2.0 negative rho (up, down): 1.549E-05 0.000E+00 total cpu time spent up to now is 0.1 secs iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-06, avg # of iterations = 1.0 negative rho (up, down): 1.701E-07 0.000E+00 total cpu time spent up to now is 0.1 secs iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs iteration # 8 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs iteration # 9 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-10, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs iteration # 10 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs iteration # 11 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-11, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs iteration # 12 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -15.3205 -7.7363 -7.7363 -7.7363 highest occupied level (ev): -7.7363 convergence has been achieved in 12 iterations EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.2 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 7.0 total cpu time spent up to now is 0.2 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.3 secs iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.3 secs iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.3 secs iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.4 secs iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-11, avg # of iterations = 2.0 total cpu time spent up to now is 0.4 secs iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-12, avg # of iterations = 2.0 total cpu time spent up to now is 0.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -25.2248 -14.1871 -14.1871 -14.1871 highest occupied level (ev): -14.1871 convergence has been achieved in 7 iterations total energy = -15.47652577 Ry Harris-Foulkes estimate = -15.47652577 Ry est. exchange err (dexx) = 0.00408421 Ry - averaged Fock potential = 11.48507353 Ry + Fock energy = -5.78006522 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.4 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-12, avg # of iterations = 7.0 total cpu time spent up to now is 0.5 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.6 secs iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.6 secs iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.6 secs iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.6 secs iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 2.0 total cpu time spent up to now is 0.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -25.2040 -14.2263 -14.2263 -14.2263 highest occupied level (ev): -14.2263 convergence has been achieved in 6 iterations total energy = -15.47876805 Ry Harris-Foulkes estimate = -15.47876805 Ry est. exchange err (dexx) = 0.00065572 Ry - averaged Fock potential = 11.58687212 Ry + Fock energy = -5.80746262 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.7 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 6.0 total cpu time spent up to now is 0.8 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.8 secs iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.8 secs iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.9 secs iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.0 total cpu time spent up to now is 0.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -25.1960 -14.2458 -14.2458 -14.2458 highest occupied level (ev): -14.2458 convergence has been achieved in 5 iterations total energy = -15.47917221 Ry Harris-Foulkes estimate = -15.47917221 Ry est. exchange err (dexx) = 0.00012324 Ry - averaged Fock potential = 11.62564128 Ry + Fock energy = -5.81830190 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.9 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 5.0 total cpu time spent up to now is 1.0 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1.0 secs iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-09, 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 = 7.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1.0 secs iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-12, 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): -25.1940 -14.2560 -14.2560 -14.2560 highest occupied level (ev): -14.2560 convergence has been achieved in 5 iterations total energy = -15.47925195 Ry Harris-Foulkes estimate = -15.47925195 Ry est. exchange err (dexx) = 0.00002477 Ry - averaged Fock potential = 11.64096586 Ry + Fock energy = -5.82268874 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 1.1 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-12, avg # of iterations = 5.0 total cpu time spent up to now is 1.2 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.2 secs iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1.2 secs iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, 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): -25.1938 -14.2612 -14.2612 -14.2612 highest occupied level (ev): -14.2612 convergence has been achieved in 4 iterations total energy = -15.47926837 Ry Harris-Foulkes estimate = -15.47926837 Ry est. exchange err (dexx) = 0.00000516 Ry - averaged Fock potential = 11.64718830 Ry + Fock energy = -5.82450472 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 1.3 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1.3 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.3 secs iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1.4 secs iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -25.1939 -14.2637 -14.2637 -14.2637 highest occupied level (ev): -14.2637 convergence has been achieved in 4 iterations total energy = -15.47927182 Ry Harris-Foulkes estimate = -15.47927182 Ry est. exchange err (dexx) = 0.00000109 Ry - averaged Fock potential = 11.64977203 Ry + Fock energy = -5.82526840 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 1.4 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1.5 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1.5 secs iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1.5 secs iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-12, avg # of iterations = 2.0 total cpu time spent up to now is 1.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -25.1941 -14.2650 -14.2650 -14.2650 highest occupied level (ev): -14.2650 convergence has been achieved in 4 iterations total energy = -15.47927255 Ry Harris-Foulkes estimate = -15.47927255 Ry est. exchange err (dexx) = 0.00000023 Ry - averaged Fock potential = 11.65086400 Ry + Fock energy = -5.82559583 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 1.6 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1.6 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1.7 secs iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1.7 secs iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-12, avg # of iterations = 2.0 total cpu time spent up to now is 1.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -25.1942 -14.2656 -14.2656 -14.2656 highest occupied level (ev): -14.2656 convergence has been achieved in 4 iterations total energy = -15.47927271 Ry Harris-Foulkes estimate = -15.47927271 Ry est. exchange err (dexx) = 0.00000005 Ry - averaged Fock potential = 11.65133438 Ry + Fock energy = -5.82573860 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 1.7 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1.8 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1.8 secs iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -25.1942 -14.2658 -14.2658 -14.2658 highest occupied level (ev): -14.2658 convergence has been achieved in 3 iterations total energy = -15.47927274 Ry Harris-Foulkes estimate = -15.47927274 Ry est. exchange err (dexx) = 0.00000001 Ry - averaged Fock potential = 11.65153834 Ry + Fock energy = -5.82579976 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 1.9 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1.9 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2.0 secs iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -25.1943 -14.2660 -14.2660 -14.2660 highest occupied level (ev): -14.2660 convergence has been achieved in 3 iterations total energy = -15.47927275 Ry Harris-Foulkes estimate = -15.47927275 Ry est. exchange err (dexx) = 0.00000000 Ry - averaged Fock potential = 11.65162822 Ry + Fock energy = -5.82582846 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 2.0 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2.1 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -25.1943 -14.2661 -14.2661 -14.2661 highest occupied level (ev): -14.2661 convergence has been achieved in 2 iterations total energy = -15.47927275 Ry Harris-Foulkes estimate = -15.47927275 Ry est. exchange err (dexx) = 0.00000000 Ry - averaged Fock potential = 11.65167340 Ry + Fock energy = -5.82584494 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 2.1 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2.1 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -25.1943 -14.2661 -14.2661 -14.2661 highest occupied level (ev): -14.2661 convergence has been achieved in 2 iterations ! total energy = -15.47927275 Ry Harris-Foulkes estimate = -15.47927275 Ry est. exchange err (dexx) = 0.00000000 Ry - averaged Fock potential = 11.65169593 Ry + Fock energy = -5.82585099 Ry EXX self-consistency reached Writing output data file CH4.save init_run : 0.04s CPU 0.04s WALL ( 1 calls) electrons : 1.93s CPU 2.01s WALL ( 13 calls) Called by init_run: wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 1.67s CPU 1.72s WALL ( 61 calls) sum_band : 0.07s CPU 0.08s WALL ( 61 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 63 calls) mix_rho : 0.04s CPU 0.04s WALL ( 61 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 148 calls) regterg : 1.67s CPU 1.71s WALL ( 61 calls) Called by sum_band: Called by *egterg: h_psi : 1.55s CPU 1.59s WALL ( 209 calls) g_psi : 0.00s CPU 0.00s WALL ( 147 calls) rdiaghg : 0.09s CPU 0.09s WALL ( 196 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 209 calls) General routines calbec : 0.00s CPU 0.01s WALL ( 234 calls) fft : 0.07s CPU 0.08s WALL ( 236 calls) fftw : 0.21s CPU 0.21s WALL ( 962 calls) fftc : 0.94s CPU 0.96s WALL ( 2968 calls) fftcw : 0.29s CPU 0.28s WALL ( 1122 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.86s CPU 0.79s WALL ( 5288 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.02s CPU 0.02s WALL ( 13 calls) vexx : 1.34s CPU 1.38s WALL ( 177 calls) exxenergy : 0.11s CPU 0.12s WALL ( 25 calls) PWSCF : 2.15s CPU 2.22s WALL This run was terminated on: 11:46:58 13Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=