Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:44: 9 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 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 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 1345 446 109 74114 14262 1779 Max 1347 448 110 74115 14264 1784 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 1.00000 H( 1.00) C 4.00 12.00000 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 > 44.57Mb Estimated total allocated dynamical RAM > 178.30Mb 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 1.6 secs per-process dynamical memory: 36.3 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): 2.663E-06 0.000E+00 total cpu time spent up to now is 2.2 secs total energy = -22.27273907 Ry Harris-Foulkes estimate = -22.67830923 Ry estimated scf accuracy < 0.68625271 Ry iteration # 2 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.58E-03, avg # of iterations = 2.0 negative rho (up, down): 4.356E-05 0.000E+00 total cpu time spent up to now is 2.7 secs total energy = -22.41153112 Ry Harris-Foulkes estimate = -22.43147636 Ry estimated scf accuracy < 0.04771497 Ry iteration # 3 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.96E-04, avg # of iterations = 2.0 negative rho (up, down): 1.916E-03 0.000E+00 total cpu time spent up to now is 3.3 secs total energy = -22.41104291 Ry Harris-Foulkes estimate = -22.41711806 Ry estimated scf accuracy < 0.01279410 Ry iteration # 4 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 2.0 negative rho (up, down): 3.892E-04 0.000E+00 total cpu time spent up to now is 3.8 secs total energy = -22.41204583 Ry Harris-Foulkes estimate = -22.41432684 Ry estimated scf accuracy < 0.00508328 Ry iteration # 5 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.35E-05, avg # of iterations = 1.0 negative rho (up, down): 2.118E-04 0.000E+00 total cpu time spent up to now is 4.4 secs total energy = -22.41226266 Ry Harris-Foulkes estimate = -22.41238084 Ry estimated scf accuracy < 0.00048439 Ry iteration # 6 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.05E-06, avg # of iterations = 2.0 negative rho (up, down): 9.850E-05 0.000E+00 total cpu time spent up to now is 5.0 secs total energy = -22.41231789 Ry Harris-Foulkes estimate = -22.41234688 Ry estimated scf accuracy < 0.00008044 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): 5.182E-05 0.000E+00 total cpu time spent up to now is 5.5 secs total energy = -22.41233295 Ry Harris-Foulkes estimate = -22.41233394 Ry estimated scf accuracy < 0.00000847 Ry iteration # 8 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 1.0 negative rho (up, down): 3.752E-05 0.000E+00 total cpu time spent up to now is 6.1 secs total energy = -22.41233150 Ry Harris-Foulkes estimate = -22.41233328 Ry estimated scf accuracy < 0.00000560 Ry iteration # 9 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.00E-08, avg # of iterations = 1.0 negative rho (up, down): 3.544E-05 0.000E+00 total cpu time spent up to now is 6.6 secs total energy = -22.41233093 Ry Harris-Foulkes estimate = -22.41233178 Ry estimated scf accuracy < 0.00000517 Ry iteration # 10 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.46E-08, avg # of iterations = 1.0 negative rho (up, down): 3.504E-05 0.000E+00 total cpu time spent up to now is 7.2 secs total energy = -22.41232975 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 0.00000389 Ry iteration # 11 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.86E-08, avg # of iterations = 1.0 negative rho (up, down): 3.511E-05 0.000E+00 total cpu time spent up to now is 7.7 secs total energy = -22.41233088 Ry Harris-Foulkes estimate = -22.41232999 Ry estimated scf accuracy < 0.00000102 Ry iteration # 12 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.0 negative rho (up, down): 3.508E-05 0.000E+00 total cpu time spent up to now is 8.3 secs total energy = -22.41233088 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 0.00000035 Ry iteration # 13 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.36E-09, avg # of iterations = 3.0 negative rho (up, down): 3.527E-05 0.000E+00 total cpu time spent up to now is 8.9 secs total energy = -22.41233148 Ry Harris-Foulkes estimate = -22.41233098 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 4.0 negative rho (up, down): 3.535E-05 0.000E+00 total cpu time spent up to now is 9.6 secs total energy = -22.41233166 Ry Harris-Foulkes estimate = -22.41233182 Ry estimated scf accuracy < 0.00000178 Ry iteration # 15 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 3.0 negative rho (up, down): 3.535E-05 0.000E+00 total cpu time spent up to now is 10.2 secs total energy = -22.41233106 Ry Harris-Foulkes estimate = -22.41233167 Ry estimated scf accuracy < 0.00000130 Ry iteration # 16 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 3.0 negative rho (up, down): 3.535E-05 0.000E+00 total cpu time spent up to now is 10.8 secs total energy = -22.41233107 Ry Harris-Foulkes estimate = -22.41233111 Ry estimated scf accuracy < 0.00000038 Ry iteration # 17 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 2.0 negative rho (up, down): 3.536E-05 0.000E+00 total cpu time spent up to now is 11.4 secs total energy = -22.41233095 Ry Harris-Foulkes estimate = -22.41233107 Ry estimated scf accuracy < 0.00000027 Ry iteration # 18 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 3.0 negative rho (up, down): 3.534E-05 0.000E+00 total cpu time spent up to now is 12.0 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 1.0 negative rho (up, down): 3.532E-05 0.000E+00 total cpu time spent up to now is 12.5 secs total energy = -22.41233101 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 3.0 negative rho (up, down): 3.534E-05 0.000E+00 total cpu time spent up to now is 13.1 secs total energy = -22.41232978 Ry Harris-Foulkes estimate = -22.41233104 Ry estimated scf accuracy < 0.00000016 Ry iteration # 21 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 4.0 negative rho (up, down): 3.527E-05 0.000E+00 total cpu time spent up to now is 13.7 secs total energy = -22.41233094 Ry Harris-Foulkes estimate = -22.41232993 Ry estimated scf accuracy < 0.00000024 Ry iteration # 22 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 3.0 negative rho (up, down): 3.528E-05 0.000E+00 total cpu time spent up to now is 14.2 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 4.1E-10 Ry iteration # 23 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.10E-12, avg # of iterations = 2.0 negative rho (up, down): 3.528E-05 0.000E+00 total cpu time spent up to now is 14.8 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 5.4E-10 Ry iteration # 24 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.10E-12, avg # of iterations = 1.0 negative rho (up, down): 3.528E-05 0.000E+00 total cpu time spent up to now is 15.3 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 5.2E-10 Ry iteration # 25 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.10E-12, avg # of iterations = 1.0 negative rho (up, down): 3.528E-05 0.000E+00 total cpu time spent up to now is 15.9 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 6.5E-10 Ry iteration # 26 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.10E-12, avg # of iterations = 1.0 negative rho (up, down): 3.528E-05 0.000E+00 total cpu time spent up to now is 16.4 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 5.1E-10 Ry iteration # 27 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.10E-12, avg # of iterations = 1.0 negative rho (up, down): 3.527E-05 0.000E+00 total cpu time spent up to now is 17.0 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 6.5E-10 Ry iteration # 28 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.10E-12, avg # of iterations = 2.0 negative rho (up, down): 3.527E-05 0.000E+00 total cpu time spent up to now is 17.5 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 < 1.7E-11 Ry total all-electron energy = -80.191829 Ry The total energy is the sum of the following terms: one-electron contribution = -34.74292621 Ry hartree contribution = 18.30926987 Ry xc contribution = -6.77521837 Ry ewald contribution = 6.82606319 Ry one-center paw contrib. = -6.02951947 Ry convergence has been achieved in 28 iterations negative rho (up, down): 3.527E-05 0.000E+00 Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00003946 0.00003946 0.00003946 atom 2 type 1 force = -0.00003946 -0.00003946 0.00003946 atom 3 type 1 force = 0.00003946 -0.00003946 -0.00003946 atom 4 type 1 force = -0.00003946 0.00003946 -0.00003946 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000137 Total SCF correction = 0.000000 Writing output data file ch4.save init_run : 0.99s CPU 1.25s WALL ( 1 calls) electrons : 11.35s CPU 15.93s WALL ( 1 calls) forces : 0.44s CPU 0.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.05s CPU 0.06s WALL ( 1 calls) potinit : 0.21s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 0.78s CPU 1.09s WALL ( 28 calls) sum_band : 5.17s CPU 7.04s WALL ( 28 calls) v_of_rho : 1.19s CPU 1.52s WALL ( 29 calls) newd : 2.80s CPU 4.02s WALL ( 29 calls) PAW_pot : 0.12s CPU 0.38s WALL ( 29 calls) mix_rho : 0.88s CPU 1.19s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 57 calls) cegterg : 0.75s CPU 1.01s WALL ( 28 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 28 calls) addusdens : 3.65s CPU 4.92s WALL ( 28 calls) Called by *egterg: h_psi : 0.67s CPU 0.89s WALL ( 85 calls) s_psi : 0.04s CPU 0.03s WALL ( 85 calls) g_psi : 0.00s CPU 0.00s WALL ( 56 calls) cdiaghg : 0.00s CPU 0.02s WALL ( 84 calls) Called by h_psi: h_psi:pot : 0.67s CPU 0.89s WALL ( 85 calls) h_psi:calbec : 0.05s CPU 0.07s WALL ( 85 calls) vloc_psi : 0.60s CPU 0.78s WALL ( 85 calls) add_vuspsi : 0.02s CPU 0.03s WALL ( 85 calls) General routines calbec : 0.07s CPU 0.11s WALL ( 117 calls) fft : 3.04s CPU 4.42s WALL ( 261 calls) ffts : 0.10s CPU 0.17s WALL ( 57 calls) fftw : 0.50s CPU 0.70s WALL ( 788 calls) interpolate : 0.82s CPU 1.15s WALL ( 57 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 1.56s CPU 2.91s WALL ( 1106 calls) PWSCF : 13.19s CPU 18.24s WALL This run was terminated on: 13:44:27 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=