Program PWSCF v.5.4.0 (svn rev. 12487) starts on 13Jun2016 at 12:11: 0 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 = 25.0000 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: 3.4 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: 3.4 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 0.2 secs iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 2.0 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 = 1.07E-09, avg # of iterations = 2.0 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 = 5.40E-11, avg # of iterations = 2.0 total cpu time spent up to now is 0.3 secs iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-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): -25.2271 -14.1876 -14.1876 -14.1876 highest occupied level (ev): -14.1876 convergence has been achieved in 7 iterations total energy = -15.47734596 Ry Harris-Foulkes estimate = -15.47734596 Ry est. exchange err (dexx) = 0.00407644 Ry - averaged Fock potential = 11.48694075 Ry + Fock energy = -5.78107076 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.3 secs per-process dynamical memory: 3.2 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-12, avg # of iterations = 7.0 total cpu time spent up to now is 0.3 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 0.3 secs iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-08, 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 = 1.67E-09, 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 = 8.90E-11, avg # of iterations = 1.0 total cpu time spent up to now is 0.3 secs iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-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 = 1.41E-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): -25.2059 -14.2265 -14.2265 -14.2265 highest occupied level (ev): -14.2265 convergence has been achieved in 7 iterations total energy = -15.47958571 Ry Harris-Foulkes estimate = -15.47958571 Ry est. exchange err (dexx) = 0.00065515 Ry - averaged Fock potential = 11.58892135 Ry + Fock energy = -5.80850573 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.4 secs per-process dynamical memory: 3.2 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-12, avg # of iterations = 6.0 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 = 1.04E-06, avg # of iterations = 2.0 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 = 1.89E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.4 secs iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.4 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 0.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -25.1978 -14.2459 -14.2459 -14.2459 highest occupied level (ev): -14.2459 convergence has been achieved in 5 iterations total energy = -15.47998957 Ry Harris-Foulkes estimate = -15.47998957 Ry est. exchange err (dexx) = 0.00012315 Ry - averaged Fock potential = 11.62773878 Ry + Fock energy = -5.81935620 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.5 secs per-process dynamical memory: 3.2 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 0.5 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.5 secs iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-09, avg # of iterations = 2.0 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 = 7.76E-10, avg # of iterations = 2.0 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 = 1.96E-12, avg # of iterations = 2.0 total cpu time spent up to now is 0.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -25.1958 -14.2561 -14.2561 -14.2561 highest occupied level (ev): -14.2561 convergence has been achieved in 5 iterations total energy = -15.48006925 Ry Harris-Foulkes estimate = -15.48006925 Ry est. exchange err (dexx) = 0.00002476 Ry - averaged Fock potential = 11.64307702 Ry + Fock energy = -5.82374558 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.5 secs per-process dynamical memory: 3.2 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-12, avg # of iterations = 5.0 total cpu time spent up to now is 0.6 secs iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-08, 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 = 2.56E-09, 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 = 2.07E-10, 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): -25.1956 -14.2613 -14.2613 -14.2613 highest occupied level (ev): -14.2613 convergence has been achieved in 4 iterations total energy = -15.48008566 Ry Harris-Foulkes estimate = -15.48008566 Ry est. exchange err (dexx) = 0.00000515 Ry - averaged Fock potential = 11.64930237 Ry + Fock energy = -5.82556194 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.6 secs per-process dynamical memory: 3.2 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 0.6 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 0.6 secs iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-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 = 4.56E-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): -25.1957 -14.2638 -14.2638 -14.2638 highest occupied level (ev): -14.2638 convergence has been achieved in 4 iterations total energy = -15.48008911 Ry Harris-Foulkes estimate = -15.48008911 Ry est. exchange err (dexx) = 0.00000109 Ry - averaged Fock potential = 11.65188637 Ry + Fock energy = -5.82632552 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.7 secs per-process dynamical memory: 3.2 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 4.0 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 = 2.58E-09, avg # of iterations = 2.0 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 = 1.92E-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 = 9.51E-12, 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): -25.1959 -14.2651 -14.2651 -14.2651 highest occupied level (ev): -14.2651 convergence has been achieved in 4 iterations total energy = -15.48008984 Ry Harris-Foulkes estimate = -15.48008984 Ry est. exchange err (dexx) = 0.00000023 Ry - averaged Fock potential = 11.65297811 Ry + Fock energy = -5.82665282 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.7 secs per-process dynamical memory: 3.2 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 0.8 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 0.8 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 0.8 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 0.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -25.1960 -14.2657 -14.2657 -14.2657 highest occupied level (ev): -14.2657 convergence has been achieved in 4 iterations total energy = -15.48008999 Ry Harris-Foulkes estimate = -15.48008999 Ry est. exchange err (dexx) = 0.00000005 Ry - averaged Fock potential = 11.65344827 Ry + Fock energy = -5.82679550 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.8 secs per-process dynamical memory: 3.2 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 0.8 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 0.8 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 0.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): -25.1961 -14.2659 -14.2659 -14.2659 highest occupied level (ev): -14.2659 convergence has been achieved in 3 iterations total energy = -15.48009003 Ry Harris-Foulkes estimate = -15.48009003 Ry est. exchange err (dexx) = 0.00000001 Ry - averaged Fock potential = 11.65365210 Ry + Fock energy = -5.82685661 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.9 secs per-process dynamical memory: 3.2 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 0.9 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 0.9 secs iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-12, 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): -25.1961 -14.2661 -14.2661 -14.2661 highest occupied level (ev): -14.2661 convergence has been achieved in 3 iterations total energy = -15.48009004 Ry Harris-Foulkes estimate = -15.48009004 Ry est. exchange err (dexx) = 0.00000000 Ry - averaged Fock potential = 11.65374189 Ry + Fock energy = -5.82688529 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.9 secs per-process dynamical memory: 3.2 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-12, avg # of iterations = 3.0 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 = 5.06E-12, 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): -25.1962 -14.2662 -14.2662 -14.2662 highest occupied level (ev): -14.2662 convergence has been achieved in 2 iterations total energy = -15.48009004 Ry Harris-Foulkes estimate = -15.48009004 Ry est. exchange err (dexx) = 0.00000000 Ry - averaged Fock potential = 11.65378705 Ry + Fock energy = -5.82690176 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.9 secs per-process dynamical memory: 3.2 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-12, avg # of iterations = 2.0 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 = 1.77E-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): -25.1962 -14.2662 -14.2662 -14.2662 highest occupied level (ev): -14.2662 convergence has been achieved in 2 iterations ! total energy = -15.48009004 Ry Harris-Foulkes estimate = -15.48009004 Ry est. exchange err (dexx) = 0.00000000 Ry - averaged Fock potential = 11.65380957 Ry + Fock energy = -5.82690781 Ry EXX self-consistency reached Writing output data file CH4.save init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 0.83s CPU 0.88s WALL ( 13 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.54s CPU 0.55s WALL ( 62 calls) sum_band : 0.07s CPU 0.08s WALL ( 62 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 64 calls) mix_rho : 0.05s CPU 0.05s WALL ( 62 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 150 calls) regterg : 0.54s CPU 0.54s WALL ( 62 calls) Called by sum_band: Called by *egterg: h_psi : 0.44s CPU 0.44s WALL ( 211 calls) g_psi : 0.00s CPU 0.00s WALL ( 148 calls) rdiaghg : 0.08s CPU 0.08s WALL ( 198 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 211 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 236 calls) fft : 0.08s CPU 0.08s WALL ( 240 calls) fftw : 0.22s CPU 0.21s WALL ( 972 calls) fftc : 0.16s CPU 0.16s WALL ( 3004 calls) fftcw : 0.07s CPU 0.07s WALL ( 1135 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.12s CPU 0.13s WALL ( 5351 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.01s CPU 0.01s WALL ( 13 calls) vexx : 0.24s CPU 0.24s WALL ( 179 calls) exxenergy : 0.02s CPU 0.02s WALL ( 25 calls) PWSCF : 0.94s CPU 1.00s WALL This run was terminated on: 12:11: 1 13Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=