Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:49: 8 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 Serial multi-threaded version, running on 4 processor cores Reading input from lattice-wyckoff-sio2.in 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 O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 889 721 211 23595 16859 2725 bravais-lattice index = 4 lattice parameter (alat) = 9.2840 a.u. unit-cell volume = 762.3049 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 150.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) celldm(1)= 9.284000 celldm(2)= 0.000000 celldm(3)= 1.100000 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.100000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.909091 ) PseudoPot. # 1 for Si read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/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 O read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 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 Si 4.00 28.08600 Si( 1.00) O 6.00 15.99940 O ( 1.00) 2 Sym. Ops. (no inversion) found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( -0.2348500 0.4067721 0.3666667 ) 2 Si tau( 2) = ( 0.4697000 0.0000000 0.7333333 ) 3 Si tau( 3) = ( 0.2651500 0.4592533 0.0000000 ) 4 O tau( 4) = ( 0.2794000 0.2305360 0.8640500 ) 5 O tau( 5) = ( 0.6606500 0.1266995 0.4973833 ) 6 O tau( 6) = ( 0.5599500 0.5087899 0.1307167 ) 7 O tau( 7) = ( 0.0599500 0.3572355 0.2359500 ) 8 O tau( 8) = ( -0.2206000 0.6354894 0.6026167 ) 9 O tau( 9) = ( 0.1606500 0.7393259 0.9692833 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4545455), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.5000000 k( 4) = ( 0.0000000 -0.5773503 -0.4545455), wk = 0.5000000 k( 5) = ( -0.5000000 0.2886751 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.2886751 -0.4545455), wk = 0.2500000 Dense grid: 23595 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 16859 G-vectors FFT dimensions: ( 36, 36, 36) Estimated max dynamical RAM per process > 28.11MB Initial potential from superposition of free atoms starting charge 47.99833, renormalised to 48.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 1.1 secs per-process dynamical memory: 21.0 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 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 2.5 secs total energy = -215.02969016 Ry Harris-Foulkes estimate = -216.47287885 Ry estimated scf accuracy < 2.14061311 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-03, avg # of iterations = 2.0 total cpu time spent up to now is 3.9 secs total energy = -215.60269572 Ry Harris-Foulkes estimate = -216.20723680 Ry estimated scf accuracy < 1.17628520 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 2.0 total cpu time spent up to now is 5.3 secs total energy = -215.84282966 Ry Harris-Foulkes estimate = -215.84251300 Ry estimated scf accuracy < 0.00879975 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 2.7 total cpu time spent up to now is 6.6 secs total energy = -215.84495912 Ry Harris-Foulkes estimate = -215.84516560 Ry estimated scf accuracy < 0.00053839 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 1.5 total cpu time spent up to now is 7.6 secs total energy = -215.84495094 Ry Harris-Foulkes estimate = -215.84499235 Ry estimated scf accuracy < 0.00010726 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 8.9 secs total energy = -215.84497565 Ry Harris-Foulkes estimate = -215.84497652 Ry estimated scf accuracy < 0.00000392 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 10.3 secs total energy = -215.84497644 Ry Harris-Foulkes estimate = -215.84497679 Ry estimated scf accuracy < 0.00000080 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 2.0 total cpu time spent up to now is 11.5 secs total energy = -215.84497653 Ry Harris-Foulkes estimate = -215.84497655 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-11, avg # of iterations = 2.2 total cpu time spent up to now is 12.9 secs total energy = -215.84497654 Ry Harris-Foulkes estimate = -215.84497655 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-11, avg # of iterations = 2.0 total cpu time spent up to now is 14.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2099 PWs) bands (ev): -16.7944 -15.2767 -15.2759 -14.6421 -14.6153 -14.6144 -5.6110 -5.6110 -2.8858 -2.8521 -2.6805 -2.6804 -0.3635 -0.3632 -0.1438 0.1351 1.0605 1.0610 1.0785 1.5657 1.5664 1.8957 2.2368 2.2372 k = 0.0000 0.0000-0.4545 ( 2082 PWs) bands (ev): -16.3308 -16.3300 -14.6489 -14.6365 -14.6356 -14.5945 -6.6846 -3.6652 -3.6646 -3.0636 -3.0631 -2.0948 -0.1364 -0.1358 -0.0528 0.5374 0.5382 0.7303 0.7306 1.0309 1.3369 2.3605 2.3606 2.4786 k = 0.0000-0.5774 0.0000 ( 2122 PWs) bands (ev): -16.3058 -15.8363 -15.2305 -14.7017 -14.6660 -14.6452 -5.7623 -4.7771 -3.3027 -2.8959 -2.8556 -2.0621 -0.5068 -0.3418 -0.1127 0.2688 0.4812 0.8224 0.8905 1.4577 1.5264 1.7823 2.2998 2.5281 k = 0.0000-0.5774-0.4545 ( 2104 PWs) bands (ev): -16.2380 -15.8025 -15.3552 -14.7261 -14.6544 -14.6365 -5.6059 -4.6678 -3.8239 -2.7663 -2.4988 -2.3779 -0.6304 -0.6130 0.1162 0.4572 0.4709 1.0182 1.2962 1.4157 1.6771 1.7401 1.9639 2.3684 k =-0.5000 0.2887 0.0000 ( 2122 PWs) bands (ev): -16.3065 -15.8356 -15.2299 -14.7020 -14.6650 -14.6466 -5.7622 -4.7775 -3.3024 -2.8955 -2.8560 -2.0619 -0.5071 -0.3416 -0.1120 0.2696 0.4811 0.8220 0.8896 1.4583 1.5258 1.7822 2.2993 2.5287 k =-0.5000 0.2887-0.4545 ( 2104 PWs) bands (ev): -16.2386 -15.8019 -15.3546 -14.7256 -14.6544 -14.6377 -5.6059 -4.6680 -3.8238 -2.7659 -2.4990 -2.3780 -0.6307 -0.6125 0.1161 0.4579 0.4710 1.0178 1.2961 1.4160 1.6777 1.7401 1.9625 2.3682 highest occupied level (ev): 2.5287 ! total energy = -215.84497654 Ry Harris-Foulkes estimate = -215.84497654 Ry estimated scf accuracy < 1.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -102.93345743 Ry hartree contribution = 76.92281017 Ry xc contribution = -50.70334733 Ry ewald contribution = -139.13098196 Ry convergence has been achieved in 10 iterations Writing output data file pwscf.save init_run : 1.98s CPU 1.09s WALL ( 1 calls) electrons : 32.79s CPU 13.13s WALL ( 1 calls) Called by init_run: wfcinit : 1.39s CPU 0.55s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 26.57s CPU 10.87s WALL ( 10 calls) sum_band : 5.09s CPU 1.58s WALL ( 10 calls) v_of_rho : 0.62s CPU 0.44s WALL ( 11 calls) newd : 0.54s CPU 0.21s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.12s WALL ( 126 calls) cegterg : 26.08s CPU 10.66s WALL ( 60 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.00s WALL ( 60 calls) addusdens : 0.49s CPU 0.18s WALL ( 10 calls) Called by *egterg: h_psi : 23.52s CPU 7.31s WALL ( 188 calls) s_psi : 0.97s CPU 0.96s WALL ( 188 calls) g_psi : 0.05s CPU 0.05s WALL ( 122 calls) cdiaghg : 0.25s CPU 0.25s WALL ( 182 calls) Called by h_psi: h_psi:pot : 23.49s CPU 7.28s WALL ( 188 calls) h_psi:calbec : 1.82s CPU 1.05s WALL ( 188 calls) vloc_psi : 20.70s CPU 5.27s WALL ( 188 calls) add_vuspsi : 0.97s CPU 0.97s WALL ( 188 calls) General routines calbec : 2.42s CPU 1.40s WALL ( 248 calls) fft : 0.40s CPU 0.24s WALL ( 171 calls) ffts : 0.05s CPU 0.02s WALL ( 21 calls) fftw : 21.76s CPU 5.53s WALL ( 10092 calls) interpolate : 0.10s CPU 0.05s WALL ( 21 calls) davcio : 0.00s CPU 0.00s WALL ( 6 calls) PWSCF : 34.84s CPU 14.32s WALL This run was terminated on: 23:49:22 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=