Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:39:14 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 Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat 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 IMPORTANT: XC functional enforced from input : Exchange-correlation = GAUPBE ( 1 4 20 4 0 0) EXX-fraction = 0.24 Any further DFT definition will be discarded Please, verify this is what you really want Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used EXX: setup a grid of 10 q-points centered on each k-point (k+q)-points: 0.1250000 0.1250000 0.1250000 1 1 0.1250000 0.1250000 0.3750000 2 1 0.1250000 0.1250000 0.6250000 3 1 0.1250000 0.1250000 0.8750000 4 1 0.1250000 0.3750000 0.3750000 5 1 0.1250000 0.3750000 0.6250000 6 1 0.1250000 0.3750000 0.8750000 7 1 0.1250000 0.6250000 0.6250000 8 1 0.3750000 0.3750000 0.3750000 9 1 0.3750000 0.3750000 0.6250000 10 1 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 40 15 362 362 76 Max 41 41 16 366 366 77 Sum 163 163 61 1459 1459 307 bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 12.0000 Ry charge density cutoff = 48.0000 Ry cutoff for Fock operator = 48.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = GAUPBE ( 1 4 20 4 0 0) EXX-fraction = 0.24 celldm(1)= 10.200000 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: /home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 24 Sym. Ops. (no inversion) found (note: 24 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) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 7.61Mb Estimated total allocated dynamical RAM > 30.42Mb Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.08E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -15.82340171 Ry Harris-Foulkes estimate = -15.83974535 Ry estimated scf accuracy < 0.06415815 Ry iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -15.82634549 Ry Harris-Foulkes estimate = -15.82635422 Ry estimated scf accuracy < 0.00228095 Ry iteration # 3 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-05, avg # of iterations = 1.8 total cpu time spent up to now is 0.2 secs total energy = -15.82644652 Ry Harris-Foulkes estimate = -15.82643410 Ry estimated scf accuracy < 0.00005000 Ry iteration # 4 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-07, avg # of iterations = 2.4 total cpu time spent up to now is 0.2 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -5.4475 4.7283 5.9962 5.9962 8.9450 9.3570 9.3570 11.1866 k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev): -4.9209 3.1161 4.9392 5.0504 8.5386 10.1247 10.8748 11.2286 k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev): -3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129 k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev): -2.3515 -0.4974 2.7930 3.5450 7.2969 8.3742 14.7163 14.7747 k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev): -4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294 k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev): -3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760 k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev): -2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813 k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev): -2.6944 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9154 13.4109 k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -3.9475 0.3458 5.1683 5.1683 8.1198 9.8728 9.8728 14.3024 k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev): -3.2020 -0.4690 3.9981 4.6817 8.6290 9.9415 10.5368 13.8203 highest occupied, lowest unoccupied level (ev): 5.9962 7.2969 ! total energy = -15.82645316 Ry Harris-Foulkes estimate = -15.82645297 Ry estimated scf accuracy < 0.00000025 Ry convergence has been achieved in 4 iterations EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.3 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-07, avg # of iterations = 3.9 total cpu time spent up to now is 0.5 secs total energy = -16.01129144 Ry Harris-Foulkes estimate = -16.01139209 Ry estimated scf accuracy < 0.00004349 Ry iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-07, avg # of iterations = 1.0 total cpu time spent up to now is 0.6 secs total energy = -16.01126940 Ry Harris-Foulkes estimate = -16.01129453 Ry estimated scf accuracy < 0.00000127 Ry iteration # 3 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 1.4 total cpu time spent up to now is 0.7 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.3815 3.0497 4.3528 4.3528 9.9216 10.2832 10.2832 12.3862 k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev): -6.8159 1.3978 3.3245 3.3586 9.4060 11.1218 11.8394 12.0827 k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev): -5.7251 -0.3741 1.9178 2.3902 8.5716 10.1060 13.4419 13.6494 k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev): -4.1877 -2.3139 1.1502 1.8919 8.0857 9.1340 15.6256 15.8161 k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev): -6.2837 -0.0443 2.3229 3.7875 10.1081 10.9298 11.1959 13.6919 k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev): -5.2678 -1.2758 1.2889 2.6579 10.1220 10.8453 12.2738 13.3448 k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev): -3.9761 -2.3763 0.5356 1.6393 9.5823 11.4808 12.5596 14.7363 k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev): -4.5284 -2.1010 0.6014 2.6958 9.0929 12.7432 12.8808 14.2376 k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.8336 -1.4056 3.5174 3.5174 9.0874 10.7319 10.7319 15.2572 k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev): -5.0624 -2.2144 2.3302 3.0300 9.5298 10.8710 11.3829 14.6680 highest occupied, lowest unoccupied level (ev): 4.3528 8.0857 ! total energy = -16.01126323 Ry Harris-Foulkes estimate = -16.01126952 Ry estimated scf accuracy < 0.00000006 Ry convergence has been achieved in 3 iterations total energy = -16.01134853 Ry Harris-Foulkes estimate = -16.01135482 Ry est. exchange err (dexx) = 0.00008530 Ry - averaged Fock potential = 2.07427049 Ry + Fock energy = -1.03746048 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.7 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 3.1 total cpu time spent up to now is 0.9 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.3831 3.0434 4.3388 4.3388 9.9312 10.2884 10.2884 12.3901 k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev): -6.8150 1.3957 3.3158 3.3534 9.4112 11.1238 11.8417 12.0861 k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev): -5.7235 -0.3731 1.9153 2.3851 8.5759 10.1075 13.4430 13.6500 k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev): -4.1860 -2.3120 1.1486 1.8884 8.0897 9.1349 15.6252 15.8175 k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev): -6.2824 -0.0448 2.3188 3.7809 10.1138 10.9318 11.2005 13.6928 k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev): -5.2656 -1.2737 1.2872 2.6557 10.1242 10.8474 12.2735 13.3460 k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev): -3.9729 -2.3729 0.5346 1.6381 9.5835 11.4807 12.5598 14.7362 k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev): -4.5261 -2.0989 0.6003 2.6919 9.0978 12.7428 12.8829 14.2374 k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.8330 -1.4092 3.5089 3.5089 9.0952 10.7381 10.7381 15.2622 k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev): -5.0608 -2.2142 2.3282 3.0243 9.5354 10.8734 11.3847 14.6678 highest occupied, lowest unoccupied level (ev): 4.3388 8.0897 ! total energy = -16.01135237 Ry Harris-Foulkes estimate = -16.01135992 Ry estimated scf accuracy < 0.00000033 Ry convergence has been achieved in 1 iterations total energy = -16.01135442 Ry Harris-Foulkes estimate = -16.01136197 Ry est. exchange err (dexx) = 0.00000205 Ry - averaged Fock potential = 2.07496297 Ry + Fock energy = -1.03750454 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.9 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1.1 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.3849 3.0410 4.3344 4.3344 9.9314 10.2879 10.2879 12.3882 k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev): -6.8164 1.3937 3.3125 3.3510 9.4107 11.1226 11.8407 12.0857 k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev): -5.7248 -0.3748 1.9137 2.3829 8.5753 10.1069 13.4416 13.6486 k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev): -4.1874 -2.3136 1.1472 1.8866 8.0892 9.1341 15.6238 15.8160 k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev): -6.2837 -0.0465 2.3167 3.7784 10.1129 10.9308 11.2000 13.6916 k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev): -5.2669 -1.2750 1.2856 2.6540 10.1233 10.8464 12.2723 13.3447 k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev): -3.9742 -2.3741 0.5334 1.6367 9.5826 11.4796 12.5585 14.7348 k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev): -4.5276 -2.1001 0.5990 2.6900 9.0973 12.7417 12.8817 14.2361 k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.8346 -1.4114 3.5060 3.5060 9.0946 10.7379 10.7379 15.2625 k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev): -5.0623 -2.2155 2.3265 3.0220 9.5348 10.8724 11.3838 14.6667 highest occupied, lowest unoccupied level (ev): 4.3344 8.0892 ! total energy = -16.01135551 Ry Harris-Foulkes estimate = -16.01135490 Ry estimated scf accuracy < 7.8E-09 Ry convergence has been achieved in 1 iterations !! total energy = -16.01135564 Ry Harris-Foulkes estimate = -16.01135503 Ry est. exchange err (dexx) = 0.00000013 Ry - averaged Fock potential = 2.07503423 Ry + Fock energy = -1.03752982 Ry EXX self-consistency reached Writing output data file silicon.save init_run : 0.02s CPU 0.06s WALL ( 1 calls) electrons : 0.61s CPU 0.95s WALL ( 4 calls) Called by init_run: wfcinit : 0.00s CPU 0.03s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.57s CPU 0.85s WALL ( 11 calls) sum_band : 0.02s CPU 0.02s WALL ( 11 calls) v_of_rho : 0.01s CPU 0.05s WALL ( 11 calls) mix_rho : 0.00s CPU 0.00s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 300 calls) cegterg : 0.56s CPU 0.82s WALL ( 110 calls) Called by sum_band: Called by *egterg: h_psi : 0.48s CPU 0.71s WALL ( 353 calls) g_psi : 0.00s CPU 0.00s WALL ( 233 calls) cdiaghg : 0.05s CPU 0.09s WALL ( 293 calls) Called by h_psi: h_psi:pot : 0.09s CPU 0.14s WALL ( 353 calls) h_psi:calbec : 0.00s CPU 0.02s WALL ( 353 calls) vloc_psi : 0.08s CPU 0.11s WALL ( 353 calls) add_vuspsi : 0.01s CPU 0.00s WALL ( 353 calls) General routines calbec : 0.00s CPU 0.02s WALL ( 423 calls) fft : 0.00s CPU 0.02s WALL ( 118 calls) fftw : 0.07s CPU 0.11s WALL ( 5490 calls) fftc : 0.24s CPU 0.39s WALL ( 11176 calls) fftcw : 0.05s CPU 0.06s WALL ( 2954 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 0.20s CPU 0.37s WALL ( 19738 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.00s CPU 0.01s WALL ( 4 calls) vexx : 0.39s CPU 0.57s WALL ( 194 calls) exxenergy : 0.06s CPU 0.07s WALL ( 7 calls) PWSCF : 0.80s CPU 1.26s WALL This run was terminated on: 17:39:16 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=