Program PWSCF v.5.1 (svn rev. 11168) starts on 29Oct2014 at 19:19:44 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 Atomic positions and unit cell read from directory: ./temp/silicon_metaGGA.save/ 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 33 2157 2157 371 Max 110 110 35 2158 2158 372 Sum 877 877 271 17261 17261 2975 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 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= 36 cart. coord. in units 2pi/alat k( 1) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030030 k( 2) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0060060 k( 3) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0090090 k( 4) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0120120 k( 5) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0150150 k( 6) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0180180 k( 7) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0210210 k( 8) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0240240 k( 9) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0270270 k( 10) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0300300 k( 11) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0330330 k( 12) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0360360 k( 13) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0390390 k( 14) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0420420 k( 15) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0450450 k( 16) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0480480 k( 17) = ( 0.0000000 0.1000000 1.0000000), wk = 0.0510511 k( 18) = ( 0.0000000 0.2000000 1.0000000), wk = 0.0540541 k( 19) = ( 0.0000000 0.3000000 1.0000000), wk = 0.0570571 k( 20) = ( 0.0000000 0.4000000 1.0000000), wk = 0.0600601 k( 21) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0630631 k( 22) = ( 0.0000000 0.6000000 1.0000000), wk = 0.0660661 k( 23) = ( 0.0000000 0.7000000 1.0000000), wk = 0.0690691 k( 24) = ( 0.0000000 0.8000000 1.0000000), wk = 0.0720721 k( 25) = ( 0.0000000 0.9000000 1.0000000), wk = 0.0750751 k( 26) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0780781 k( 27) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0810811 k( 28) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0840841 k( 29) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0870871 k( 30) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0900901 k( 31) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0930931 k( 32) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960961 k( 33) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0990991 k( 34) = ( 0.0000000 0.2000000 0.2000000), wk = 0.1021021 k( 35) = ( 0.0000000 0.1000000 0.1000000), wk = 0.1051051 k( 36) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1081081 Dense grid: 17261 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 283, 6) NL pseudopotentials 0.10 Mb ( 283, 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 ( 215) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.00 Mb ( 3, 3) Each matrix 0.00 Mb ( 22, 6) Warning: cannot read meta-gga kinetic terms: not implemented. The potential is recalculated from file : ./temp/silicon_metaGGA.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation CG style diagonalization c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.25E-08, avg # of iterations =130.1 total cpu time spent up to now is 78.8 secs End of band structure calculation k = 0.5000 0.5000 0.5000 ( 2138 PWs) bands (ev): ****************************************************** k = 0.4000 0.4000 0.4000 ( 2144 PWs) bands (ev): ****************************************************** k = 0.3000 0.3000 0.3000 ( 2154 PWs) bands (ev): ****************************************************** k = 0.2000 0.2000 0.2000 ( 2145 PWs) bands (ev): ****************************************************** k = 0.1000 0.1000 0.1000 ( 2139 PWs) bands (ev): ****************************************************** k = 0.0000 0.0000 0.0000 ( 2109 PWs) bands (ev): ****************************************************** k = 0.0000 0.0000 0.1000 ( 2125 PWs) bands (ev): ****************************************************** k = 0.0000 0.0000 0.2000 ( 2141 PWs) bands (ev): ****************************************************** k = 0.0000 0.0000 0.3000 ( 2145 PWs) bands (ev): ****************************************************** k = 0.0000 0.0000 0.4000 ( 2149 PWs) bands (ev): ****************************************************** k = 0.0000 0.0000 0.5000 ( 2141 PWs) bands (ev): ****************************************************** k = 0.0000 0.0000 0.6000 ( 2161 PWs) bands (ev): ****************************************************** k = 0.0000 0.0000 0.7000 ( 2153 PWs) bands (ev): ****************************************************** k = 0.0000 0.0000 0.8000 ( 2160 PWs) bands (ev): ****************************************************** k = 0.0000 0.0000 0.9000 ( 2168 PWs) bands (ev): ****************************************************** k = 0.0000 0.0000 1.0000 ( 2200 PWs) bands (ev): ****************************************************** k = 0.0000 0.1000 1.0000 ( 2162 PWs) bands (ev): ****************************************************** k = 0.0000 0.2000 1.0000 ( 2166 PWs) bands (ev): ****************************************************** k = 0.0000 0.3000 1.0000 ( 2172 PWs) bands (ev): ****************************************************** k = 0.0000 0.4000 1.0000 ( 2178 PWs) bands (ev): ****************************************************** k = 0.0000 0.5000 1.0000 ( 2180 PWs) bands (ev): ****************************************************** k = 0.0000 0.6000 1.0000 ( 2178 PWs) bands (ev): ****************************************************** k = 0.0000 0.7000 1.0000 ( 2172 PWs) bands (ev): ****************************************************** k = 0.0000 0.8000 1.0000 ( 2166 PWs) bands (ev): ****************************************************** k = 0.0000 0.9000 1.0000 ( 2162 PWs) bands (ev): ****************************************************** k = 0.0000 1.0000 1.0000 ( 2200 PWs) bands (ev): ****************************************************** k = 0.0000 0.9000 0.9000 ( 2171 PWs) bands (ev): ****************************************************** k = 0.0000 0.8000 0.8000 ( 2147 PWs) bands (ev): ****************************************************** k = 0.0000 0.7000 0.7000 ( 2165 PWs) bands (ev): ****************************************************** k = 0.0000 0.6000 0.6000 ( 2153 PWs) bands (ev): ****************************************************** k = 0.0000 0.5000 0.5000 ( 2151 PWs) bands (ev): ****************************************************** k = 0.0000 0.4000 0.4000 ( 2157 PWs) bands (ev): ****************************************************** k = 0.0000 0.3000 0.3000 ( 2141 PWs) bands (ev): ****************************************************** k = 0.0000 0.2000 0.2000 ( 2151 PWs) bands (ev): ****************************************************** k = 0.0000 0.1000 0.1000 ( 2137 PWs) bands (ev): ****************************************************** k = 0.0000 0.0000 0.0000 ( 2109 PWs) bands (ev): ****************************************************** highest occupied, lowest unoccupied level (ev): ******************** Writing output data file silicon_metaGGA.save init_run : 0.10s CPU 0.22s WALL ( 1 calls) electrons : 64.50s CPU 78.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 64.50s CPU 78.13s WALL ( 1 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 36 calls) ccgdiagg : 59.48s CPU 71.81s WALL ( 216 calls) wfcrot : 5.01s CPU 6.26s WALL ( 216 calls) Called by *cgdiagg: h_psi : 61.58s CPU 75.12s WALL ( 26059 calls) cdiaghg : 0.13s CPU 0.16s WALL ( 216 calls) Called by h_psi: add_vuspsi : 0.09s CPU 0.46s WALL ( 26059 calls) h_psi_meta : 39.30s CPU 55.17s WALL ( 26059 calls) General routines calbec : 7.21s CPU 1.46s WALL ( 51902 calls) fft : 0.00s CPU 0.01s WALL ( 11 calls) fftw : 53.13s CPU 70.42s WALL ( 224600 calls) interpolate : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.02s WALL ( 36 calls) Parallel routines fft_scatter : 24.88s CPU 21.15s WALL ( 224611 calls) PWSCF : 1m 4.90s CPU 1m19.08s WALL This run was terminated on: 19:21: 3 29Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=