Program PWSCF v.6.0 (svn rev. 13217) starts on 3Jan2017 at 15:35:20 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 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 7153 7153 1789 455863 455863 57051 Title: TDDFPT CH4 Test bravais-lattice index = 1 lattice parameter (alat) = 30.0000 a.u. unit-cell volume = 27000.0000 (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 convergence threshold = 1.0E-10 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)= 30.000000 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: ./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: ./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) = ( 0.0404914 0.0404914 0.0404914 ) 3 H tau( 3) = ( -0.0404914 -0.0404914 0.0404914 ) 4 H tau( 4) = ( 0.0404914 -0.0404914 -0.0404914 ) 5 H tau( 5) = ( -0.0404914 0.0404914 -0.0404914 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 227932 G-vectors FFT dimensions: ( 96, 96, 96) Estimated max dynamical RAM per process > 164.66Mb Initial potential from superposition of free atoms Check: negative starting charge= -0.039302 starting charge 7.99987, renormalised to 8.00000 negative rho (up, down): 3.930E-02 0.000E+00 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 1.0 secs per-process dynamical memory: 118.7 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.153E-02 0.000E+00 total cpu time spent up to now is 1.8 secs total energy = -15.61261627 Ry Harris-Foulkes estimate = -15.99153253 Ry estimated scf accuracy < 0.55731226 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-03, avg # of iterations = 2.0 negative rho (up, down): 6.103E-03 0.000E+00 total cpu time spent up to now is 2.6 secs total energy = -15.73681308 Ry Harris-Foulkes estimate = -15.83963051 Ry estimated scf accuracy < 0.18806303 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-03, avg # of iterations = 2.0 negative rho (up, down): 1.929E-04 0.000E+00 total cpu time spent up to now is 3.4 secs total energy = -15.77581384 Ry Harris-Foulkes estimate = -15.77833421 Ry estimated scf accuracy < 0.00499913 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-05, avg # of iterations = 2.0 negative rho (up, down): 3.189E-04 0.000E+00 total cpu time spent up to now is 4.2 secs total energy = -15.77711042 Ry Harris-Foulkes estimate = -15.77736409 Ry estimated scf accuracy < 0.00055354 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-06, avg # of iterations = 1.0 negative rho (up, down): 1.260E-05 0.000E+00 total cpu time spent up to now is 4.9 secs total energy = -15.77714188 Ry Harris-Foulkes estimate = -15.77714835 Ry estimated scf accuracy < 0.00001356 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 3.0 negative rho (up, down): 8.347E-08 0.000E+00 total cpu time spent up to now is 5.7 secs total energy = -15.77714618 Ry Harris-Foulkes estimate = -15.77714970 Ry estimated scf accuracy < 0.00000894 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 1.0 negative rho (up, down): 1.030E-08 0.000E+00 total cpu time spent up to now is 6.3 secs total energy = -15.77714675 Ry Harris-Foulkes estimate = -15.77714700 Ry estimated scf accuracy < 0.00000068 Ry iteration # 8 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-09, avg # of iterations = 2.0 total cpu time spent up to now is 6.9 secs total energy = -15.77714687 Ry Harris-Foulkes estimate = -15.77714688 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-10, avg # of iterations = 2.0 total cpu time spent up to now is 7.5 secs total energy = -15.77714687 Ry Harris-Foulkes estimate = -15.77714688 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 1.0 total cpu time spent up to now is 8.1 secs total energy = -15.77714687 Ry Harris-Foulkes estimate = -15.77714687 Ry estimated scf accuracy < 3.6E-09 Ry iteration # 11 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-11, avg # of iterations = 2.0 total cpu time spent up to now is 8.7 secs total energy = -15.77714687 Ry Harris-Foulkes estimate = -15.77714687 Ry estimated scf accuracy < 4.0E-10 Ry iteration # 12 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-12, avg # of iterations = 2.0 total cpu time spent up to now is 9.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28526 PWs) bands (ev): -16.9088 -9.3076 -9.3076 -9.3076 highest occupied level (ev): -9.3076 ! total energy = -15.77714687 Ry Harris-Foulkes estimate = -15.77714687 Ry estimated scf accuracy < 5.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -46.10024465 Ry hartree contribution = 23.71656347 Ry xc contribution = -6.06421408 Ry ewald contribution = 12.67074838 Ry convergence has been achieved in 12 iterations Writing output data file CH4.save init_run : 1.90s CPU 0.96s WALL ( 1 calls) electrons : 16.50s CPU 8.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.31s WALL ( 1 calls) potinit : 0.65s CPU 0.33s WALL ( 1 calls) Called by electrons: c_bands : 7.37s CPU 3.69s WALL ( 12 calls) sum_band : 3.39s CPU 1.70s WALL ( 12 calls) v_of_rho : 3.76s CPU 1.88s WALL ( 13 calls) mix_rho : 2.04s CPU 1.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.04s WALL ( 25 calls) regterg : 7.32s CPU 3.66s WALL ( 12 calls) Called by sum_band: Called by *egterg: h_psi : 7.23s CPU 3.62s WALL ( 35 calls) g_psi : 0.02s CPU 0.02s WALL ( 22 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 34 calls) Called by h_psi: h_psi:pot : 7.18s CPU 3.60s WALL ( 35 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 35 calls) vloc_psi : 7.16s CPU 3.58s WALL ( 35 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 35 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 35 calls) fft : 4.24s CPU 2.12s WALL ( 51 calls) fftw : 7.60s CPU 3.81s WALL ( 168 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.99s CPU 0.51s WALL ( 219 calls) PWSCF : 18.58s CPU 9.33s WALL This run was terminated on: 15:35:29 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=