Program PWSCF v.5.1 (svn rev. 11168) starts on 29Oct2014 at 19: 5:13 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 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 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 14-Si.GGA.fhi.UPF: wavefunction(s) 4f renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 109 109 32 2157 2157 354 Max 110 110 35 2158 2158 355 Sum 877 877 265 17261 17261 2837 bravais-lattice index = 2 lattice parameter (alat) = 10.3267 a.u. unit-cell volume = 275.3133 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.0100 number of iterations used = 8 plain mixing Exchange-correlation = TB09 ( 0 0 0 0 0 3) celldm(1)= 10.326720 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: /share/apps/espresso-5.1/pseudo/TB09/14-Si.GGA.fhi.UPF MD5 check sum: 79fa18d33af93bf8a8911a989108a735 Pseudo is Norm-conserving, Zval = 4.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 495 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0740741 k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.2222222 k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.2222222 k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.2222222 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556 k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.2222222 k( 12) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.1111111 k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.2222222 k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.2222222 k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.1111111 Dense grid: 17261 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 275, 6) NL pseudopotentials 0.09 Mb ( 275, 22) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2158) G-vector shells 0.00 Mb ( 207) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.00 Mb ( 3, 3) Each matrix 0.00 Mb ( 22, 6) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 7.99859, renormalised to 8.00000 Starting wfc from file total cpu time spent up to now is 0.2 secs per-process dynamical memory: 5.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.01 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 20.1 total cpu time spent up to now is 5.4 secs total energy = 193.19471863 Ry Harris-Foulkes estimate = -389.59637350 Ry estimated scf accuracy < 5637.96050199 Ry iteration # 2 ecut= 60.00 Ry beta=0.01 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 8.5 total cpu time spent up to now is 7.4 secs total energy = -11.78855519 Ry Harris-Foulkes estimate = -11.79003422 Ry estimated scf accuracy < 0.52427772 Ry iteration # 3 ecut= 60.00 Ry beta=0.01 CG style diagonalization ethr = 6.55E-03, avg # of iterations = 3.0 total cpu time spent up to now is 8.2 secs total energy = -11.85042603 Ry Harris-Foulkes estimate = -11.81516255 Ry estimated scf accuracy < 0.52035266 Ry iteration # 4 ecut= 60.00 Ry beta=0.01 CG style diagonalization ethr = 6.50E-03, avg # of iterations = 3.0 total cpu time spent up to now is 9.0 secs total energy = -11.70936333 Ry Harris-Foulkes estimate = -11.85374834 Ry estimated scf accuracy < 0.77665213 Ry iteration # 5 ecut= 60.00 Ry beta=0.01 CG style diagonalization ethr = 6.50E-03, avg # of iterations = 3.0 total cpu time spent up to now is 9.8 secs total energy = -11.62025258 Ry Harris-Foulkes estimate = -11.72981159 Ry estimated scf accuracy < 0.15054271 Ry iteration # 6 ecut= 60.00 Ry beta=0.01 CG style diagonalization ethr = 1.88E-03, avg # of iterations = 3.0 total cpu time spent up to now is 10.8 secs total energy = -11.60145641 Ry Harris-Foulkes estimate = -11.62611258 Ry estimated scf accuracy < 0.03087246 Ry iteration # 7 ecut= 60.00 Ry beta=0.01 CG style diagonalization ethr = 3.86E-04, avg # of iterations = 3.1 negative rho (up,down): 6.701E-07 0.000E+00 total cpu time spent up to now is 11.6 secs total energy = -11.47229295 Ry Harris-Foulkes estimate = -11.60197068 Ry estimated scf accuracy < 0.02274960 Ry iteration # 8 ecut= 60.00 Ry beta=0.01 CG style diagonalization ethr = 2.84E-04, avg # of iterations = 3.0 total cpu time spent up to now is 12.4 secs total energy = -11.42811669 Ry Harris-Foulkes estimate = -11.47370206 Ry estimated scf accuracy < 0.00518866 Ry iteration # 9 ecut= 60.00 Ry beta=0.01 CG style diagonalization ethr = 6.49E-05, avg # of iterations = 3.5 total cpu time spent up to now is 13.4 secs total energy = -11.38205888 Ry Harris-Foulkes estimate = -11.42862646 Ry estimated scf accuracy < 0.00068273 Ry iteration # 10 ecut= 60.00 Ry beta=0.01 CG style diagonalization ethr = 8.53E-06, avg # of iterations = 4.2 total cpu time spent up to now is 14.5 secs total energy = -11.38519322 Ry Harris-Foulkes estimate = -11.38217288 Ry estimated scf accuracy < 0.00019965 Ry iteration # 11 ecut= 60.00 Ry beta=0.01 CG style diagonalization ethr = 2.50E-06, avg # of iterations = 4.1 total cpu time spent up to now is 15.5 secs total energy = -11.37101602 Ry Harris-Foulkes estimate = -11.38528442 Ry estimated scf accuracy < 0.00004319 Ry iteration # 12 ecut= 60.00 Ry beta=0.01 CG style diagonalization ethr = 5.40E-07, avg # of iterations = 3.7 total cpu time spent up to now is 16.5 secs total energy = -11.38626655 Ry Harris-Foulkes estimate = -11.37104159 Ry estimated scf accuracy < 0.00009036 Ry iteration # 13 ecut= 60.00 Ry beta=0.01 CG style diagonalization ethr = 5.40E-07, avg # of iterations = 3.7 total cpu time spent up to now is 17.4 secs total energy = -11.38789920 Ry Harris-Foulkes estimate = -11.38627875 Ry estimated scf accuracy < 0.00000972 Ry iteration # 14 ecut= 60.00 Ry beta=0.01 CG style diagonalization ethr = 1.21E-07, avg # of iterations = 3.0 total cpu time spent up to now is 18.3 secs total energy = -11.38755411 Ry Harris-Foulkes estimate = -11.38789957 Ry estimated scf accuracy < 0.00001260 Ry iteration # 15 ecut= 60.00 Ry beta=0.01 CG style diagonalization ethr = 1.21E-07, avg # of iterations = 3.0 total cpu time spent up to now is 19.1 secs total energy = -11.38136723 Ry Harris-Foulkes estimate = -11.38755461 Ry estimated scf accuracy < 0.00000960 Ry iteration # 16 ecut= 60.00 Ry beta=0.01 CG style diagonalization ethr = 1.20E-07, avg # of iterations = 3.5 total cpu time spent up to now is 20.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2109 PWs) bands (ev): -7.5606 3.7435 3.7435 3.7435 6.8986 6.8986 k =-0.1667 0.1667-0.1667 ( 2133 PWs) bands (ev): -7.2198 1.6437 3.3742 3.3742 6.7127 7.4768 k =-0.3333 0.3333-0.3333 ( 2151 PWs) bands (ev): -6.2743 -1.0931 2.8740 2.8740 6.1984 7.8893 k = 0.5000-0.5000 0.5000 ( 2138 PWs) bands (ev): -5.4287 -2.5753 2.6841 2.6841 5.9896 7.8088 k = 0.0000 0.3333 0.0000 ( 2145 PWs) bands (ev): -7.1031 1.8384 2.7704 2.7704 6.2788 8.4608 k =-0.1667 0.5000-0.1667 ( 2151 PWs) bands (ev): -6.3382 -0.3528 2.0876 2.2650 6.5343 8.3793 k = 0.6667-0.3333 0.6667 ( 2161 PWs) bands (ev): -5.2588 -2.3195 1.3981 2.2125 6.6473 8.4315 k = 0.5000-0.1667 0.5000 ( 2160 PWs) bands (ev): -5.6013 -1.7830 1.1830 2.6168 6.9457 8.4918 k = 0.3333 0.0000 0.3333 ( 2149 PWs) bands (ev): -6.6671 0.3117 1.7941 3.2410 7.3419 7.8648 k = 0.0000 0.6667 0.0000 ( 2137 PWs) bands (ev): -5.7637 -1.0061 1.6667 1.6667 5.5255 6.8508 k = 0.8333-0.1667 0.8333 ( 2155 PWs) bands (ev): -4.6834 -2.4761 0.7121 1.5337 5.8960 7.3674 k = 0.6667-0.0000 0.6667 ( 2165 PWs) bands (ev): -4.5347 -2.6393 0.0700 1.9197 6.3367 10.2607 k = 0.0000-1.0000 0.0000 ( 2200 PWs) bands (ev): -3.6561 -3.6561 1.2653 1.2653 5.6116 5.6116 k = 0.6667-0.3333 1.0000 ( 2166 PWs) bands (ev): -5.4160 -1.5847 0.7751 1.8342 7.3492 8.3633 k = 0.5000-0.1667 0.8333 ( 2176 PWs) bands (ev): -4.5287 -2.6808 0.3820 1.4501 7.9587 7.9679 k =-0.3333-1.0000 0.0000 ( 2174 PWs) bands (ev): -3.5709 -3.5709 0.7057 0.7057 7.3681 7.3681 highest occupied, lowest unoccupied level (ev): 3.7435 5.5255 ! total energy = -11.38129041 Ry Harris-Foulkes estimate = -11.38136890 Ry estimated scf accuracy < 0.00000043 Ry The total energy is the sum of the following terms: one-electron contribution = 4.53157680 Ry hartree contribution = 1.33987056 Ry xc contribution = -0.56035747 Ry ewald contribution = -16.69238030 Ry convergence has been achieved in 16 iterations Warning: cannot save meta-gga kinetic terms: not implemented. Writing output data file silicon_metaGGA.save Warning: cannot save meta-gga kinetic terms: not implemented. init_run : 0.07s CPU 0.09s WALL ( 1 calls) electrons : 18.65s CPU 19.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 16.10s CPU 17.14s WALL ( 16 calls) sum_band : 1.74s CPU 1.87s WALL ( 16 calls) v_of_rho : 0.76s CPU 0.77s WALL ( 17 calls) mix_rho : 0.07s CPU 0.08s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 512 calls) ccgdiagg : 12.84s CPU 13.75s WALL ( 256 calls) wfcrot : 3.20s CPU 3.32s WALL ( 240 calls) Called by *cgdiagg: h_psi : 15.37s CPU 16.48s WALL ( 6015 calls) cdiaghg : 0.11s CPU 0.12s WALL ( 240 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.12s WALL ( 6015 calls) h_psi_meta : 9.87s CPU 12.11s WALL ( 6015 calls) General routines calbec : 1.83s CPU 0.27s WALL ( 11790 calls) fft : 0.11s CPU 0.09s WALL ( 234 calls) fftw : 14.99s CPU 16.98s WALL ( 63864 calls) interpolate : 0.00s CPU 0.00s WALL ( 17 calls) davcio : 0.00s CPU 0.00s WALL ( 32 calls) Parallel routines fft_scatter : 8.97s CPU 3.04s WALL ( 64098 calls) PWSCF : 18.86s CPU 20.33s WALL This run was terminated on: 19: 5:33 29Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=