Program PWSCF v.6.3 starts on 25Aug2018 at 21:12: 1 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 hse-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 = HSE ( 1 4 12 4 0 0) EXX-fraction = 0.25 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 = HSE ( 1 4 12 4 0 0) EXX-fraction = 0.25 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 = 3.5 total cpu time spent up to now is 1.0 secs total energy = -15.84453202 Ry Harris-Foulkes estimate = -15.84453381 Ry estimated scf accuracy < 0.00004551 Ry iteration # 2 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.69E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1.0 secs total energy = -15.84453274 Ry Harris-Foulkes estimate = -15.84453252 Ry estimated scf accuracy < 0.00000356 Ry iteration # 3 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.45E-08, avg # of iterations = 1.0 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): -7.1164 4.0839 5.3711 5.3711 9.4936 9.8354 9.8354 11.8910 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.0200 0.9553 3.2936 4.8915 9.6809 10.5430 10.7804 13.3222 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -4.6385 -1.4676 3.3402 3.9953 9.0917 10.4684 11.0540 14.4041 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -6.5556 2.4501 4.2740 4.4603 8.9756 10.6993 11.4121 11.7549 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.4458 0.6829 2.9378 3.3297 8.1495 9.7837 13.0171 13.2878 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.4836 -1.6961 1.5030 2.5817 9.2224 11.1637 12.2485 14.5106 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -4.9305 -0.4202 2.2613 3.6831 9.7350 10.4698 11.9671 12.9640 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -3.7465 -1.4988 2.0919 2.8177 7.6804 8.7850 15.3813 15.4702 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.5380 -0.4554 4.5237 4.5237 8.6346 10.3737 10.3737 14.9225 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.0599 -1.3665 1.5854 3.6862 8.7035 12.4460 12.4674 14.0166 highest occupied, lowest unoccupied level (ev): 5.3711 7.6804 ! total energy = -15.84453283 Ry Harris-Foulkes estimate = -15.84453283 Ry estimated scf accuracy < 8.4E-09 Ry convergence has been achieved in 3 iterations Using ACE for calculation of exact exchange total energy = -15.84463610 Ry Harris-Foulkes estimate = -15.84463610 Ry est. exchange err (dexx) = 0.00010327 Ry - averaged Fock potential = 1.69417689 Ry + Fock energy (ACE) = -0.84792948 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 = 4.45E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1.7 secs total energy = -15.84464930 Ry Harris-Foulkes estimate = -15.84464981 Ry estimated scf accuracy < 0.00000144 Ry iteration # 2 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.79E-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): -7.1135 4.0795 5.3540 5.3540 9.5083 9.8455 9.8455 11.8983 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.0164 0.9568 3.2906 4.8804 9.6938 10.5490 10.7849 13.3265 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -4.6378 -1.4684 3.3384 3.9842 9.1018 10.4726 11.0577 14.4058 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -6.5520 2.4515 4.2651 4.4555 8.9847 10.7077 11.4157 11.7578 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.4429 0.6850 2.9369 3.3228 8.1583 9.7878 13.0202 13.2877 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.4813 -1.6955 1.5047 2.5795 9.2259 11.1637 12.2509 14.5118 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -4.9270 -0.4197 2.2619 3.6789 9.7395 10.4735 11.9690 12.9650 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -3.7469 -1.5002 2.0917 2.8099 7.6908 8.7888 15.3810 15.4718 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.5369 -0.4538 4.5094 4.5094 8.6483 10.3842 10.3842 14.9286 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.0581 -1.3662 1.5876 3.6781 8.7140 12.4472 12.4695 14.0196 highest occupied, lowest unoccupied level (ev): 5.3540 7.6908 ! total energy = -15.84464936 Ry Harris-Foulkes estimate = -15.84464937 Ry estimated scf accuracy < 0.00000006 Ry convergence has been achieved in 2 iterations Using ACE for calculation of exact exchange total energy = -15.84465142 Ry Harris-Foulkes estimate = -15.84465144 Ry est. exchange err (dexx) = 0.00000207 Ry - averaged Fock potential = 1.69618727 Ry + Fock energy (ACE) = -0.84825986 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 2.4 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.16E-10, avg # of iterations = 1.0 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): -7.1135 4.0789 5.3510 5.3510 9.5098 9.8469 9.8469 11.8987 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.0162 0.9566 3.2900 4.8784 9.6953 10.5498 10.7852 13.3270 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -4.6380 -1.4690 3.3381 3.9823 9.1029 10.4729 11.0583 14.4061 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -6.5519 2.4515 4.2636 4.4545 8.9856 10.7085 11.4160 11.7582 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.4427 0.6847 2.9368 3.3216 8.1593 9.7883 13.0203 13.2875 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.4812 -1.6958 1.5047 2.5790 9.2263 11.1636 12.2510 14.5115 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -4.9268 -0.4202 2.2618 3.6782 9.7400 10.4739 11.9691 12.9649 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -3.7472 -1.5012 2.0916 2.8084 7.6921 8.7891 15.3812 15.4720 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.5370 -0.4540 4.5068 4.5068 8.6496 10.3859 10.3859 14.9294 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.0582 -1.3665 1.5877 3.6767 8.7153 12.4470 12.4697 14.0198 highest occupied, lowest unoccupied level (ev): 5.3510 7.6921 ! total energy = -15.84465172 Ry Harris-Foulkes estimate = -15.84465174 Ry estimated scf accuracy < 0.00000005 Ry convergence has been achieved in 1 iterations Using ACE for calculation of exact exchange !! total energy = -15.84465178 Ry Harris-Foulkes estimate = -15.84465180 Ry est. exchange err (dexx) = 0.00000006 Ry - averaged Fock potential = 1.69658705 Ry + Fock energy (ACE) = -0.84832725 Ry EXX self-consistency reached Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -22.21 -0.00015097 -0.00000000 -0.00000000 -22.21 -0.00 -0.00 0.00000000 -0.00015097 -0.00000000 0.00 -22.21 -0.00 0.00000000 -0.00000000 -0.00015097 0.00 -0.00 -22.21 Writing output data file pwscf.save/ init_run : 0.02s CPU 0.03s WALL ( 1 calls) electrons : 0.34s CPU 0.39s WALL ( 4 calls) stress : 0.19s CPU 0.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s 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 : 0.26s CPU 0.30s WALL ( 12 calls) sum_band : 0.05s CPU 0.05s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) mix_rho : 0.00s CPU 0.00s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 260 calls) cegterg : 0.26s CPU 0.29s WALL ( 120 calls) Called by sum_band: Called by *egterg: h_psi : 0.16s CPU 0.20s WALL ( 354 calls) g_psi : 0.01s CPU 0.00s WALL ( 224 calls) cdiaghg : 0.06s CPU 0.07s WALL ( 294 calls) Called by h_psi: h_psi:pot : 0.15s CPU 0.19s WALL ( 354 calls) h_psi:calbec : 0.00s CPU 0.01s WALL ( 354 calls) vloc_psi : 0.14s CPU 0.17s WALL ( 354 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 354 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 739 calls) fft : 0.01s CPU 0.01s WALL ( 122 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 0.16s CPU 0.18s WALL ( 5828 calls) fftc : 1.75s CPU 1.97s WALL ( 43520 calls) fftcw : 0.06s CPU 0.05s WALL ( 1600 calls) Parallel routines fft_scatt_xy : 0.24s CPU 0.26s WALL ( 51082 calls) fft_scatt_yz : 0.77s CPU 0.84s WALL ( 51082 calls) EXX routines exx_grid : 0.00s CPU 0.01s WALL ( 1 calls) exxinit : 0.12s CPU 0.16s WALL ( 4 calls) vexx : 2.22s CPU 2.41s WALL ( 40 calls) matcalc : 0.02s CPU 0.01s WALL ( 375 calls) aceupdate : 0.00s CPU 0.00s WALL ( 40 calls) vexxace : 0.01s CPU 0.01s WALL ( 265 calls) aceinit : 2.23s CPU 2.42s WALL ( 40 calls) PWSCF : 2.98s CPU 3.31s WALL This run was terminated on: 21:12: 4 25Aug2018 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=