Program PWSCF v.5.0.1 starts on 26Jun2015 at 11:58:16 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.php Serial version 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 Waiting for input... Reading input from standard input IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want file O.pbe-mt.UPF: wavefunction(s) 4f renormalized gamma-point specific algorithms are used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1075 1027 253 23589 21331 2685 Tot 538 514 127 bravais-lattice index = 2 lattice parameter (alat) = 10.2623 a.u. unit-cell volume = 270.1967 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 70.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 10.262347 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) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file: ./Si.pbe-rrkj.UPF MD5 check sum: cf7ab5690cd9a85b22c4813f7e365554 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 3 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 PseudoPot. # 2 for H read from file: ./H.-rrkjus_psl.1.0.0.UPF MD5 check sum: 5fbfe529197d4ea0fb9fdcfd5c6bf928 Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.1 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: ./O.pbe-mt.UPF MD5 check sum: a3e1ba1345403f1d3f3510e3a35dc3de Pseudo is Norm-conserving, Zval = 6.0 Generated using Fritz-Haber code, data in Abinit PP tables Using radial grid of 473 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) H 1.00 1.00000 H( 1.00) O 6.00 16.00000 O( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.8674250 -0.3379575 -1.2053825 ) 2 Si tau( 2) = ( -0.6742425 0.7040250 0.0106115 ) 3 Si tau( 3) = ( 0.6934135 -0.6636310 0.0106115 ) 4 Si tau( 4) = ( -0.8581995 0.3695905 1.2277900 ) 5 O tau( 5) = ( -1.5037490 1.4627615 -0.0601585 ) 6 H tau( 6) = ( -2.1479340 1.7556720 0.4409790 ) 7 O tau( 7) = ( -1.5842480 -0.0731060 1.5111420 ) 8 H tau( 8) = ( -1.9768385 0.2106370 2.1874755 ) 9 O tau( 9) = ( 1.5229200 -1.5639075 -0.0601585 ) 10 H tau( 10) = ( 1.3146930 -1.7069550 0.4409790 ) 11 O tau( 11) = ( 1.6519830 -0.0392810 -1.6912640 ) 12 H tau( 12) = ( 1.7172820 0.4405255 -1.2767565 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 11795 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 10666 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.02 Mb ( 1343, 50) NL pseudopotentials 1.48 Mb ( 1343, 72) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.09 Mb ( 11795) G-vector shells 0.00 Mb ( 269) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.05 Mb ( 1343, 200) Each subspace H/S matrix 0.31 Mb ( 200, 200) Each matrix 0.03 Mb ( 72, 50) Arrays for rho mixing 11.12 Mb ( 91125, 8) Initial potential from superposition of free atoms starting charge 43.98032, renormalised to 44.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 1.1 secs per-process dynamical memory: 14.1 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 2.2 secs total energy = -8.30651870 Ry Harris-Foulkes estimate = -26.45945240 Ry estimated scf accuracy < 24.35379861 Ry iteration # 2 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 3.0 secs total energy = -14.17202152 Ry Harris-Foulkes estimate = -22.17951852 Ry estimated scf accuracy < 14.53372522 Ry iteration # 3 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 3.7 secs total energy = -17.45112381 Ry Harris-Foulkes estimate = -18.06510902 Ry estimated scf accuracy < 1.21823189 Ry iteration # 4 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 2.0 total cpu time spent up to now is 4.3 secs total energy = -17.70404332 Ry Harris-Foulkes estimate = -17.75850122 Ry estimated scf accuracy < 0.14897365 Ry iteration # 5 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 2.0 total cpu time spent up to now is 4.9 secs total energy = -17.72620261 Ry Harris-Foulkes estimate = -17.73379933 Ry estimated scf accuracy < 0.02250178 Ry iteration # 6 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-05, avg # of iterations = 4.0 total cpu time spent up to now is 5.5 secs total energy = -17.72818276 Ry Harris-Foulkes estimate = -17.73272923 Ry estimated scf accuracy < 0.01237885 Ry iteration # 7 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-05, avg # of iterations = 1.0 total cpu time spent up to now is 6.1 secs total energy = -17.73048568 Ry Harris-Foulkes estimate = -17.73144896 Ry estimated scf accuracy < 0.00287527 Ry iteration # 8 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-06, avg # of iterations = 2.0 total cpu time spent up to now is 6.7 secs total energy = -17.73089074 Ry Harris-Foulkes estimate = -17.73091356 Ry estimated scf accuracy < 0.00005506 Ry iteration # 9 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 total cpu time spent up to now is 7.3 secs total energy = -17.73090285 Ry Harris-Foulkes estimate = -17.73090585 Ry estimated scf accuracy < 0.00000728 Ry iteration # 10 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 1.0 total cpu time spent up to now is 7.9 secs total energy = -17.73090437 Ry Harris-Foulkes estimate = -17.73090486 Ry estimated scf accuracy < 0.00000125 Ry iteration # 11 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-09, avg # of iterations = 1.0 total cpu time spent up to now is 8.4 secs total energy = -17.73090464 Ry Harris-Foulkes estimate = -17.73090470 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-10, avg # of iterations = 2.0 total cpu time spent up to now is 9.0 secs total energy = -17.73090468 Ry Harris-Foulkes estimate = -17.73090468 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-11, avg # of iterations = 2.0 total cpu time spent up to now is 9.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1343 PWs) bands (ev): -92.0653 -75.6680 -50.7598 -43.6175 -13.2417 -9.0381 -5.6446 -3.3751 -0.2561 2.6460 5.2304 6.1067 8.3095 13.9043 15.0949 18.6330 19.2296 20.3166 22.1821 23.0633 24.0332 25.6134 26.0001 27.3939 29.4199 30.8927 31.3837 32.0589 33.8644 34.5152 35.5918 38.0595 39.0886 39.6049 40.6635 41.9720 43.8440 44.1613 45.5614 46.1882 47.9479 48.5678 48.7351 49.4093 51.1723 52.4678 52.7194 53.4445 54.0882 54.8434 highest occupied, lowest unoccupied level (ev): 25.6134 26.0001 ! total energy = -17.73090468 Ry Harris-Foulkes estimate = -17.73090468 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -215.50066611 Ry hartree contribution = 138.02470495 Ry xc contribution = -56.45052187 Ry ewald contribution = 116.19557836 Ry convergence has been achieved in 13 iterations Writing output data file silicon.save init_run : 0.97s CPU 1.02s WALL ( 1 calls) electrons : 8.08s CPU 8.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.23s CPU 0.24s WALL ( 1 calls) potinit : 0.12s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 4.85s CPU 4.96s WALL ( 13 calls) sum_band : 1.25s CPU 1.34s WALL ( 13 calls) v_of_rho : 1.38s CPU 1.45s WALL ( 14 calls) newd : 0.42s CPU 0.48s WALL ( 14 calls) mix_rho : 0.13s CPU 0.13s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 27 calls) regterg : 4.76s CPU 4.88s WALL ( 13 calls) Called by *egterg: h_psi : 3.25s CPU 3.27s WALL ( 43 calls) s_psi : 0.03s CPU 0.04s WALL ( 43 calls) g_psi : 0.04s CPU 0.03s WALL ( 29 calls) rdiaghg : 0.26s CPU 0.26s WALL ( 42 calls) Called by h_psi: add_vuspsi : 0.32s CPU 0.32s WALL ( 43 calls) General routines calbec : 0.46s CPU 0.45s WALL ( 56 calls) fft : 0.71s CPU 0.75s WALL ( 219 calls) ffts : 0.05s CPU 0.07s WALL ( 27 calls) fftw : 2.78s CPU 2.78s WALL ( 1939 calls) interpolate : 0.15s CPU 0.21s WALL ( 27 calls) davcio : 0.01s CPU 0.01s WALL ( 13 calls) PWSCF : 9.20s CPU 9.63s WALL This run was terminated on: 11:58:26 26Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=