Program PWSCF v.6.3 starts on 25Aug2018 at 21:11:34 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 Reading input from gau-pbe-si222.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 IMPORTANT: XC functional enforced from input : Exchange-correlation = GAUP ( 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 48 q-points centered on each k-point (k+q)-points: -0.1250000 0.1250000 0.1250000 1 1 0.3750000 -0.3750000 0.6250000 3 1 -0.6250000 -0.3750000 -0.3750000 3 -9 -0.1250000 -0.8750000 0.1250000 8 1 0.3750000 0.6250000 -0.3750000 3 -14 0.8750000 0.1250000 0.1250000 8 -5 -0.1250000 0.1250000 -0.8750000 8 -14 0.3750000 -0.3750000 -0.3750000 9 -1 -0.3750000 0.3750000 -0.1250000 2 1 0.1250000 -0.1250000 0.3750000 4 1 -0.8750000 -0.1250000 -0.6250000 6 -9 -0.3750000 -0.6250000 -0.1250000 7 14 0.1250000 0.8750000 -0.6250000 6 23 0.6250000 0.3750000 -0.1250000 7 -18 -0.3750000 0.3750000 -1.1250000 10 -1 0.1250000 -0.1250000 -0.6250000 5 14 -0.1250000 0.6250000 0.1250000 5 1 0.3750000 0.1250000 0.6250000 7 1 -0.6250000 0.1250000 -0.3750000 7 -9 -0.1250000 -0.3750000 0.1250000 4 14 0.3750000 1.1250000 -0.3750000 10 -14 0.8750000 0.6250000 0.1250000 6 -18 -0.1250000 0.6250000 -0.8750000 6 5 0.3750000 0.1250000 -0.3750000 2 14 0.6250000 -0.1250000 0.8750000 6 1 0.1250000 0.3750000 0.3750000 2 -9 0.1250000 -0.6250000 0.3750000 7 -23 -0.3750000 -0.1250000 -0.1250000 4 -9 1.1250000 0.3750000 0.3750000 10 9 0.6250000 0.8750000 -0.1250000 6 -14 0.6250000 -0.1250000 -0.1250000 5 5 0.1250000 0.3750000 -0.6250000 7 5 -0.3750000 0.3750000 0.3750000 9 1 0.1250000 -0.1250000 0.8750000 8 14 -0.8750000 -0.1250000 -0.1250000 8 5 -0.3750000 -0.6250000 0.3750000 3 14 0.1250000 0.8750000 -0.1250000 8 -1 0.6250000 0.3750000 0.3750000 3 9 -0.3750000 0.3750000 -0.6250000 3 -1 0.1250000 -0.1250000 -0.1250000 1 -1 0.3750000 -0.3750000 1.1250000 10 1 -0.1250000 0.1250000 0.6250000 5 -14 -0.1250000 -0.8750000 0.6250000 6 -23 -0.6250000 -0.3750000 0.1250000 7 18 0.8750000 0.1250000 0.6250000 6 9 0.3750000 0.6250000 0.1250000 7 -14 0.3750000 -0.3750000 0.1250000 2 -1 -0.1250000 0.1250000 -0.3750000 4 -1 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 40 15 362 362 82 Max 41 41 16 366 366 83 Sum 163 163 61 1459 1459 331 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 = GAUP ( 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/giannozz/espresso/q-e/test-suite/..//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) 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= 10 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 Dense grid: 1459 G-vectors FFT dimensions: ( 16, 16, 16) Estimated max dynamical RAM per process > 5.01 MB Estimated total dynamical RAM > 20.05 MB Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfcs are 8 randomized atomic wfcs total cpu time spent up to now is 0.1 secs 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 0.1 secs total energy = -15.82339156 Ry Harris-Foulkes estimate = -15.83973655 Ry estimated scf accuracy < 0.06416318 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 = -15.82633559 Ry Harris-Foulkes estimate = -15.82634379 Ry estimated scf accuracy < 0.00228071 Ry iteration # 3 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.85E-05, avg # of iterations = 1.9 total cpu time spent up to now is 0.2 secs total energy = -15.82643792 Ry Harris-Foulkes estimate = -15.82642559 Ry estimated scf accuracy < 0.00004962 Ry iteration # 4 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.20E-07, avg # of iterations = 2.3 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): -5.4477 4.7282 5.9961 5.9961 8.9448 9.3569 9.3569 11.1861 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -4.4110 1.6834 3.9583 5.4868 9.1321 10.0723 10.2721 12.7292 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -3.2022 -0.4691 3.9980 4.6816 8.6288 9.9414 10.5367 13.8203 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -4.9211 3.1159 4.9391 5.0502 8.5385 10.1245 10.8747 11.2285 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -3.8638 1.4055 3.5835 4.0275 7.7542 9.3314 12.4143 12.7128 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -2.1680 -0.5990 2.1709 3.2760 8.7959 10.7115 11.7004 13.8812 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -3.4332 0.4714 2.9371 4.3207 9.2854 9.9751 11.4585 12.3759 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -2.3517 -0.4976 2.7929 3.5449 7.2967 8.3740 14.7162 14.7746 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -3.9476 0.3457 5.1682 5.1682 8.1195 9.8727 9.8727 14.3024 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -2.6947 -0.3359 2.2539 4.3556 8.2625 11.9049 11.9153 13.4108 highest occupied, lowest unoccupied level (ev): 5.9961 7.2967 ! total energy = -15.82644389 Ry Harris-Foulkes estimate = -15.82644369 Ry estimated scf accuracy < 0.00000021 Ry convergence has been achieved in 4 iterations Using ACE for calculation of exact exchange EXX grid: 1459 G-vectors FFT dimensions: ( 16, 16, 16) EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.9 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.20E-07, avg # of iterations = 3.3 total cpu time spent up to now is 0.9 secs total energy = -15.86259958 Ry Harris-Foulkes estimate = -15.86263450 Ry estimated scf accuracy < 0.00015749 Ry iteration # 2 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1.0 secs total energy = -15.86258784 Ry Harris-Foulkes estimate = -15.86260749 Ry estimated scf accuracy < 0.00000640 Ry iteration # 3 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.01E-08, avg # of iterations = 1.2 total cpu time spent up to now is 1.0 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.7232 3.9573 5.2575 5.2575 9.4091 9.7126 9.7126 11.9253 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.5972 0.7923 3.1655 4.7639 9.6059 10.4183 10.7119 13.3161 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -5.1316 -1.7302 3.2097 3.8550 9.0161 10.4175 10.9674 14.3835 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -7.1474 2.3075 4.1462 4.3355 8.8650 10.6179 11.3155 11.7116 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -6.0082 0.5020 2.8146 3.1901 8.0476 9.7237 12.9592 13.2091 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.9324 -2.0431 1.3933 2.4454 9.1448 11.0993 12.1809 14.4713 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -5.4512 -0.6655 2.1373 3.5515 9.6506 10.3972 11.9053 12.9085 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -4.2116 -1.7958 1.9608 2.6699 7.5981 8.7162 15.3324 15.4594 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -6.1045 -0.6299 4.4003 4.4003 8.5730 10.2721 10.2721 15.0348 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.5405 -1.6781 1.4696 3.5426 8.6244 12.3808 12.4254 13.9814 highest occupied, lowest unoccupied level (ev): 5.2575 7.5981 ! total energy = -15.86257923 Ry Harris-Foulkes estimate = -15.86258818 Ry estimated scf accuracy < 0.00000011 Ry convergence has been achieved in 3 iterations Using ACE for calculation of exact exchange total energy = -15.86278142 Ry Harris-Foulkes estimate = -15.86279037 Ry est. exchange err (dexx) = 0.00020219 Ry - averaged Fock potential = 1.77269644 Ry + Fock energy (ACE) = -0.88883462 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 1.6 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.01E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1.7 secs total energy = -15.86282689 Ry Harris-Foulkes estimate = -15.86281374 Ry estimated scf accuracy < 0.00000781 Ry iteration # 2 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.7 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.7156 3.9474 5.2305 5.2305 9.4308 9.7309 9.7309 11.9374 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.5906 0.7906 3.1584 4.7431 9.6256 10.4312 10.7208 13.3272 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -5.1323 -1.7283 3.2043 3.8379 9.0353 10.4267 10.9774 14.3906 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -7.1406 2.3052 4.1305 4.3227 8.8819 10.6309 11.3229 11.7214 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -6.0031 0.4996 2.8093 3.1783 8.0663 9.7370 12.9646 13.2121 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.9323 -2.0457 1.3980 2.4409 9.1563 11.1042 12.1886 14.4778 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -5.4472 -0.6672 2.1380 3.5407 9.6627 10.4068 11.9134 12.9109 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -4.2127 -1.8011 1.9610 2.6589 7.6208 8.7288 15.3370 15.4646 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -6.1010 -0.6289 4.3775 4.3775 8.5940 10.2921 10.2921 15.0512 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.5415 -1.6797 1.4749 3.5287 8.6455 12.3887 12.4288 13.9906 highest occupied, lowest unoccupied level (ev): 5.2305 7.6208 ! total energy = -15.86282903 Ry Harris-Foulkes estimate = -15.86282741 Ry estimated scf accuracy < 0.00000018 Ry convergence has been achieved in 2 iterations Using ACE for calculation of exact exchange total energy = -15.86283413 Ry Harris-Foulkes estimate = -15.86283251 Ry est. exchange err (dexx) = 0.00000510 Ry - averaged Fock potential = 1.77843871 Ry + Fock energy (ACE) = -0.88960919 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 2.3 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.76E-08, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.72E-09, avg # of iterations = 1.6 total cpu time spent up to now is 2.4 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.7149 3.9464 5.2264 5.2264 9.4328 9.7338 9.7338 11.9383 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.5897 0.7898 3.1574 4.7399 9.6279 10.4336 10.7216 13.3289 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -5.1325 -1.7286 3.2037 3.8356 9.0377 10.4276 10.9792 14.3923 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -7.1399 2.3047 4.1283 4.3207 8.8839 10.6325 11.3239 11.7230 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -6.0022 0.4981 2.8086 3.1767 8.0686 9.7389 12.9654 13.2128 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.9324 -2.0463 1.3983 2.4402 9.1577 11.1049 12.1899 14.4788 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -5.4466 -0.6681 2.1379 3.5391 9.6643 10.4082 11.9149 12.9112 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -4.2125 -1.8027 1.9611 2.6573 7.6237 8.7304 15.3386 15.4657 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -6.1002 -0.6297 4.3739 4.3739 8.5960 10.2954 10.2954 15.0533 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.5419 -1.6800 1.4754 3.5267 8.6481 12.3901 12.4287 13.9922 highest occupied, lowest unoccupied level (ev): 5.2264 7.6237 ! total energy = -15.86283926 Ry Harris-Foulkes estimate = -15.86283493 Ry estimated scf accuracy < 0.00000022 Ry convergence has been achieved in 1 iterations Using ACE for calculation of exact exchange !! total energy = -15.86283942 Ry Harris-Foulkes estimate = -15.86283509 Ry est. exchange err (dexx) = 0.00000016 Ry - averaged Fock potential = 1.77935495 Ry + Fock energy (ACE) = -0.88974592 Ry EXX self-consistency reached Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -77.37 -0.00052597 -0.00000000 0.00000000 -77.37 -0.00 0.00 -0.00000000 -0.00052597 -0.00000000 -0.00 -77.37 -0.00 -0.00000000 -0.00000000 -0.00052597 -0.00 -0.00 -77.37 Writing output data file pwscf.save/ init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 0.34s CPU 0.38s WALL ( 4 calls) stress : 0.22s CPU 0.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.27s CPU 0.30s WALL ( 12 calls) sum_band : 0.05s CPU 0.05s WALL ( 12 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 12 calls) mix_rho : 0.00s CPU 0.00s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 260 calls) cegterg : 0.25s CPU 0.29s WALL ( 120 calls) Called by sum_band: Called by *egterg: h_psi : 0.18s CPU 0.20s WALL ( 360 calls) g_psi : 0.00s CPU 0.00s WALL ( 230 calls) cdiaghg : 0.05s CPU 0.07s WALL ( 300 calls) Called by h_psi: h_psi:pot : 0.17s CPU 0.19s WALL ( 360 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 360 calls) vloc_psi : 0.16s CPU 0.17s WALL ( 360 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 360 calls) General routines calbec : 0.04s CPU 0.02s WALL ( 751 calls) fft : 0.00s CPU 0.01s WALL ( 122 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 0.16s CPU 0.18s WALL ( 5832 calls) fftc : 1.81s CPU 1.99s WALL ( 43520 calls) fftcw : 0.08s CPU 0.05s WALL ( 1600 calls) Parallel routines fft_scatt_xy : 0.20s CPU 0.26s WALL ( 51086 calls) fft_scatt_yz : 0.85s CPU 0.86s WALL ( 51086 calls) EXX routines exx_grid : 0.00s CPU 0.01s WALL ( 1 calls) exxinit : 0.13s CPU 0.15s WALL ( 4 calls) vexx : 2.13s CPU 2.41s WALL ( 40 calls) matcalc : 0.03s CPU 0.01s WALL ( 381 calls) aceupdate : 0.00s CPU 0.00s WALL ( 40 calls) vexxace : 0.01s CPU 0.01s WALL ( 271 calls) aceinit : 2.16s CPU 2.42s WALL ( 40 calls) PWSCF : 2.94s CPU 3.28s WALL This run was terminated on: 21:11:38 25Aug2018 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=