Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:56: 5 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 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 2692 894 218 148229 28525 3560 Max 2693 895 219 148230 28526 3563 Sum 5385 1789 437 296459 57051 7123 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 = 300.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 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 H read from file: /home/pietro/espresso-svn/pseudo/H.pz-kjpaw.UPF MD5 check sum: cc591b1df2b23d1817e99afd75b23f5a Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/pietro/espresso-svn/pseudo/C.pz-kjpaw.UPF MD5 check sum: 414e6e825ae75add557e798061b49a04 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00794 H( 1.00) C 4.00 12.01070 C( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.0807289 0.0807289 0.0807289 ) 2 H tau( 2) = ( -0.0807289 -0.0807289 0.0807289 ) 3 H tau( 3) = ( 0.0807289 -0.0807289 -0.0807289 ) 4 H tau( 4) = ( -0.0807289 0.0807289 -0.0807289 ) 5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 296459 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 57051 G-vectors FFT dimensions: ( 48, 48, 48) Estimated max dynamical RAM per process > 88.58MB Estimated total allocated dynamical RAM > 177.17MB Initial potential from superposition of free atoms starting charge 7.99992, renormalised to 8.00000 negative rho (up, down): 4.417E-05 0.000E+00 Starting wfc are 20 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 1.3 secs per-process dynamical memory: 81.2 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 2.615E-06 0.000E+00 total cpu time spent up to now is 1.8 secs total energy = -22.27324768 Ry Harris-Foulkes estimate = -22.67821405 Ry estimated scf accuracy < 0.68528983 Ry iteration # 2 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.57E-03, avg # of iterations = 2.0 negative rho (up, down): 4.267E-05 0.000E+00 total cpu time spent up to now is 2.3 secs total energy = -22.41157585 Ry Harris-Foulkes estimate = -22.43141617 Ry estimated scf accuracy < 0.04751612 Ry iteration # 3 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 2.0 negative rho (up, down): 1.907E-03 0.000E+00 total cpu time spent up to now is 2.7 secs total energy = -22.41104284 Ry Harris-Foulkes estimate = -22.41710672 Ry estimated scf accuracy < 0.01275955 Ry iteration # 4 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 2.0 negative rho (up, down): 3.885E-04 0.000E+00 total cpu time spent up to now is 3.2 secs total energy = -22.41205001 Ry Harris-Foulkes estimate = -22.41430697 Ry estimated scf accuracy < 0.00503128 Ry iteration # 5 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.29E-05, avg # of iterations = 1.0 negative rho (up, down): 2.113E-04 0.000E+00 total cpu time spent up to now is 3.7 secs total energy = -22.41226381 Ry Harris-Foulkes estimate = -22.41238111 Ry estimated scf accuracy < 0.00048230 Ry iteration # 6 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.03E-06, avg # of iterations = 2.0 negative rho (up, down): 9.838E-05 0.000E+00 total cpu time spent up to now is 4.1 secs total energy = -22.41231790 Ry Harris-Foulkes estimate = -22.41234704 Ry estimated scf accuracy < 0.00008078 Ry iteration # 7 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 2.0 negative rho (up, down): 5.187E-05 0.000E+00 total cpu time spent up to now is 4.6 secs total energy = -22.41233292 Ry Harris-Foulkes estimate = -22.41233392 Ry estimated scf accuracy < 0.00000843 Ry iteration # 8 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 1.0 negative rho (up, down): 3.748E-05 0.000E+00 total cpu time spent up to now is 5.1 secs total energy = -22.41233146 Ry Harris-Foulkes estimate = -22.41233324 Ry estimated scf accuracy < 0.00000548 Ry iteration # 9 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.85E-08, avg # of iterations = 1.0 negative rho (up, down): 3.545E-05 0.000E+00 total cpu time spent up to now is 5.5 secs total energy = -22.41233095 Ry Harris-Foulkes estimate = -22.41233177 Ry estimated scf accuracy < 0.00000512 Ry iteration # 10 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 1.0 negative rho (up, down): 3.505E-05 0.000E+00 total cpu time spent up to now is 6.0 secs total energy = -22.41232970 Ry Harris-Foulkes estimate = -22.41233102 Ry estimated scf accuracy < 0.00000391 Ry iteration # 11 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.88E-08, avg # of iterations = 1.0 negative rho (up, down): 3.511E-05 0.000E+00 total cpu time spent up to now is 6.4 secs total energy = -22.41233087 Ry Harris-Foulkes estimate = -22.41232996 Ry estimated scf accuracy < 0.00000090 Ry iteration # 12 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 2.0 negative rho (up, down): 3.513E-05 0.000E+00 total cpu time spent up to now is 6.9 secs total energy = -22.41233097 Ry Harris-Foulkes estimate = -22.41233102 Ry estimated scf accuracy < 0.00000012 Ry iteration # 13 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 2.0 negative rho (up, down): 3.526E-05 0.000E+00 total cpu time spent up to now is 7.4 secs total energy = -22.41233101 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 3.0 negative rho (up, down): 3.524E-05 0.000E+00 total cpu time spent up to now is 7.8 secs total energy = -22.41233103 Ry Harris-Foulkes estimate = -22.41233107 Ry estimated scf accuracy < 0.00000026 Ry iteration # 15 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 1.0 negative rho (up, down): 3.553E-05 0.000E+00 total cpu time spent up to now is 8.3 secs total energy = -22.41233001 Ry Harris-Foulkes estimate = -22.41233103 Ry estimated scf accuracy < 0.00000015 Ry iteration # 16 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 4.0 negative rho (up, down): 3.525E-05 0.000E+00 total cpu time spent up to now is 8.8 secs total energy = -22.41233061 Ry Harris-Foulkes estimate = -22.41233064 Ry estimated scf accuracy < 0.00000251 Ry iteration # 17 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 4.0 negative rho (up, down): 3.525E-05 0.000E+00 total cpu time spent up to now is 9.3 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 2.9E-09 Ry iteration # 18 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.68E-11, avg # of iterations = 2.0 negative rho (up, down): 3.525E-05 0.000E+00 total cpu time spent up to now is 9.8 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 4.0E-10 Ry iteration # 19 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.04E-12, avg # of iterations = 1.0 negative rho (up, down): 3.526E-05 0.000E+00 total cpu time spent up to now is 10.3 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 1.8E-10 Ry iteration # 20 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.28E-12, avg # of iterations = 1.0 negative rho (up, down): 3.527E-05 0.000E+00 total cpu time spent up to now is 10.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev): -16.5442 -9.0385 -9.0385 -9.0385 highest occupied level (ev): -9.0385 ! total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 1.1E-11 Ry total all-electron energy = -80.191829 Ry The total energy is the sum of the following terms: one-electron contribution = -34.74293308 Ry hartree contribution = 18.30927754 Ry xc contribution = -6.77521905 Ry ewald contribution = 6.82606319 Ry one-center paw contrib. = -6.02951959 Ry convergence has been achieved in 20 iterations negative rho (up, down): 3.527E-05 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00003900 0.00003900 0.00003900 atom 2 type 1 force = -0.00003900 -0.00003900 0.00003900 atom 3 type 1 force = 0.00003900 -0.00003900 -0.00003900 atom 4 type 1 force = -0.00003900 0.00003900 -0.00003900 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000135 Total SCF correction = 0.000002 Writing output data file ch4.save init_run : 1.10s CPU 1.13s WALL ( 1 calls) electrons : 8.92s CPU 9.40s WALL ( 1 calls) forces : 0.48s CPU 0.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.06s CPU 0.06s WALL ( 1 calls) potinit : 0.19s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 0.53s CPU 0.52s WALL ( 20 calls) sum_band : 4.03s CPU 4.24s WALL ( 20 calls) v_of_rho : 1.03s CPU 1.04s WALL ( 21 calls) newd : 2.28s CPU 2.57s WALL ( 21 calls) PAW_pot : 0.18s CPU 0.18s WALL ( 21 calls) mix_rho : 0.64s CPU 0.65s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 41 calls) cegterg : 0.49s CPU 0.49s WALL ( 20 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 20 calls) addusdens : 2.90s CPU 3.09s WALL ( 20 calls) Called by *egterg: h_psi : 0.46s CPU 0.45s WALL ( 58 calls) s_psi : 0.02s CPU 0.02s WALL ( 58 calls) g_psi : 0.00s CPU 0.00s WALL ( 37 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 57 calls) Called by h_psi: h_psi:pot : 0.46s CPU 0.45s WALL ( 58 calls) h_psi:calbec : 0.02s CPU 0.03s WALL ( 58 calls) vloc_psi : 0.40s CPU 0.40s WALL ( 58 calls) add_vuspsi : 0.03s CPU 0.02s WALL ( 58 calls) General routines calbec : 0.03s CPU 0.04s WALL ( 82 calls) fft : 2.18s CPU 2.20s WALL ( 189 calls) ffts : 0.04s CPU 0.04s WALL ( 41 calls) fftw : 0.28s CPU 0.32s WALL ( 562 calls) interpolate : 0.61s CPU 0.60s WALL ( 41 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.87s CPU 0.86s WALL ( 792 calls) PWSCF : 10.71s CPU 11.25s WALL This run was terminated on: 14:56:16 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=