Program PWSCF v.6.3 starts on 25Aug2018 at 21:12: 5 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-si444.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 64 q-points centered on each k-point (k+q)-points: -0.1250000 0.1250000 0.1250000 1 1 -0.3750000 0.3750000 -0.1250000 2 1 0.3750000 -0.3750000 0.6250000 3 1 0.1250000 -0.1250000 0.3750000 4 1 0.1250000 0.3750000 0.3750000 2 -9 -0.1250000 0.6250000 0.1250000 5 1 0.6250000 -0.1250000 0.8750000 6 1 0.3750000 0.1250000 0.6250000 7 1 -0.6250000 -0.3750000 -0.3750000 3 -9 -0.8750000 -0.1250000 -0.6250000 6 -9 -0.1250000 -0.8750000 0.1250000 8 1 -0.3750000 -0.6250000 -0.1250000 7 14 -0.3750000 -0.1250000 -0.1250000 4 -9 -0.6250000 0.1250000 -0.3750000 7 -9 0.1250000 -0.6250000 0.3750000 7 -23 -0.1250000 -0.3750000 0.1250000 4 14 -0.3750000 -0.1250000 0.3750000 2 -14 -0.6250000 0.1250000 0.1250000 5 -5 0.1250000 -0.6250000 0.8750000 6 -5 -0.1250000 -0.3750000 0.6250000 7 -5 -0.1250000 0.1250000 0.6250000 5 -14 -0.3750000 0.3750000 0.3750000 9 1 0.3750000 -0.3750000 1.1250000 10 1 0.1250000 -0.1250000 0.8750000 8 14 -0.8750000 -0.6250000 -0.1250000 6 18 -1.1250000 -0.3750000 -0.3750000 10 -9 -0.3750000 -1.1250000 0.3750000 10 14 -0.6250000 -0.8750000 0.1250000 6 14 -0.6250000 -0.3750000 0.1250000 7 18 -0.8750000 -0.1250000 -0.1250000 8 5 -0.1250000 -0.8750000 0.6250000 6 -23 -0.3750000 -0.6250000 0.3750000 3 14 0.3750000 0.6250000 -0.3750000 3 -14 0.1250000 0.8750000 -0.6250000 6 23 0.8750000 0.1250000 0.1250000 8 -5 0.6250000 0.3750000 -0.1250000 7 -18 0.6250000 0.8750000 -0.1250000 6 -14 0.3750000 1.1250000 -0.3750000 10 -14 1.1250000 0.3750000 0.3750000 10 9 0.8750000 0.6250000 0.1250000 6 -18 -0.1250000 0.1250000 -0.8750000 8 -14 -0.3750000 0.3750000 -1.1250000 10 -1 0.3750000 -0.3750000 -0.3750000 9 -1 0.1250000 -0.1250000 -0.6250000 5 14 0.1250000 0.3750000 -0.6250000 7 5 -0.1250000 0.6250000 -0.8750000 6 5 0.6250000 -0.1250000 -0.1250000 5 5 0.3750000 0.1250000 -0.3750000 2 14 0.1250000 0.3750000 -0.1250000 4 -14 -0.1250000 0.6250000 -0.3750000 7 23 0.6250000 -0.1250000 0.3750000 7 9 0.3750000 0.1250000 0.1250000 4 9 0.3750000 0.6250000 0.1250000 7 -14 0.1250000 0.8750000 -0.1250000 8 -1 0.8750000 0.1250000 0.6250000 6 9 0.6250000 0.3750000 0.3750000 3 9 -0.3750000 -0.1250000 -0.6250000 7 -1 -0.6250000 0.1250000 -0.8750000 6 -1 0.1250000 -0.6250000 -0.1250000 5 -1 -0.1250000 -0.3750000 -0.3750000 2 9 -0.1250000 0.1250000 -0.3750000 4 -1 -0.3750000 0.3750000 -0.6250000 3 -1 0.3750000 -0.3750000 0.1250000 2 -1 0.1250000 -0.1250000 -0.1250000 1 -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 > 6.47 MB Estimated total dynamical RAM > 25.87 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 5.2 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.20E-07, avg # of iterations = 3.6 total cpu time spent up to now is 5.3 secs total energy = -15.83630523 Ry Harris-Foulkes estimate = -15.83632604 Ry estimated scf accuracy < 0.00009100 Ry iteration # 2 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 1.0 total cpu time spent up to now is 5.3 secs total energy = -15.83630774 Ry Harris-Foulkes estimate = -15.83630809 Ry estimated scf accuracy < 0.00000523 Ry iteration # 3 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.54E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5.3 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.1290 4.3274 5.6342 5.6342 9.3447 9.7508 9.7508 11.7417 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -5.9673 0.8436 3.4615 5.0692 9.5318 10.5394 10.6929 13.3544 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -4.6281 -1.5752 3.4953 4.1817 8.9789 10.3506 11.0020 14.5234 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -6.5401 2.4766 4.4849 4.6721 8.8504 10.6099 11.3710 11.7042 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.3528 0.5285 3.0158 3.4427 7.9969 9.6813 13.0689 13.3905 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.4676 -1.7139 1.4105 2.6688 9.0923 11.1581 12.3106 14.6393 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -4.8794 -0.5173 2.2906 3.8367 9.6362 10.3767 12.0113 13.0121 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -3.6683 -1.6041 2.1238 2.8951 7.5213 8.6393 15.5488 15.6116 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.4441 -0.6715 4.6942 4.6942 8.4675 10.3184 10.3184 14.8775 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.0535 -1.4257 1.5035 3.8036 8.5732 12.4430 12.5412 14.1259 highest occupied, lowest unoccupied level (ev): 5.6342 7.5213 ! total energy = -15.83630795 Ry Harris-Foulkes estimate = -15.83630793 Ry estimated scf accuracy < 0.00000004 Ry convergence has been achieved in 3 iterations Using ACE for calculation of exact exchange total energy = -15.83646313 Ry Harris-Foulkes estimate = -15.83646312 Ry est. exchange err (dexx) = 0.00015519 Ry - averaged Fock potential = 1.67869031 Ry + Fock energy (ACE) = -0.84123452 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 10.2 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.54E-08, avg # of iterations = 3.0 total cpu time spent up to now is 10.2 secs total energy = -15.83648396 Ry Harris-Foulkes estimate = -15.83648574 Ry estimated scf accuracy < 0.00000420 Ry iteration # 2 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-08, avg # of iterations = 1.0 total cpu time spent up to now is 10.2 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.1236 4.3139 5.6125 5.6125 9.3621 9.7664 9.7664 11.7574 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -5.9628 0.8442 3.4532 5.0497 9.5485 10.5533 10.6974 13.3614 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -4.6247 -1.5713 3.4865 4.1668 8.9936 10.3597 11.0109 14.5271 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -6.5348 2.4712 4.4710 4.6582 8.8638 10.6241 11.3788 11.7098 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.3489 0.5281 3.0086 3.4328 8.0126 9.6920 13.0737 13.3935 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.4649 -1.7122 1.4117 2.6617 9.1029 11.1607 12.3188 14.6423 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -4.8755 -0.5157 2.2880 3.8243 9.6463 10.3859 12.0186 13.0147 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -3.6657 -1.6025 2.1192 2.8858 7.5377 8.6503 15.5512 15.6142 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.4409 -0.6681 4.6780 4.6780 8.4890 10.3293 10.3293 14.8828 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.0508 -1.4231 1.5050 3.7914 8.5884 12.4437 12.5478 14.1300 highest occupied, lowest unoccupied level (ev): 5.6125 7.5377 ! total energy = -15.83648421 Ry Harris-Foulkes estimate = -15.83648424 Ry estimated scf accuracy < 0.00000013 Ry convergence has been achieved in 2 iterations Using ACE for calculation of exact exchange total energy = -15.83648764 Ry Harris-Foulkes estimate = -15.83648768 Ry est. exchange err (dexx) = 0.00000344 Ry - averaged Fock potential = 1.68308053 Ry + Fock energy (ACE) = -0.84184944 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 15.1 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-08, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 1.2 total cpu time spent up to now is 15.1 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.1232 4.3114 5.6093 5.6093 9.3636 9.7685 9.7685 11.7591 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -5.9625 0.8438 3.4516 5.0469 9.5502 10.5555 10.6977 13.3621 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -4.6246 -1.5712 3.4848 4.1648 8.9950 10.3608 11.0124 14.5276 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -6.5345 2.4699 4.4690 4.6558 8.8652 10.6258 11.3799 11.7106 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.3488 0.5274 3.0073 3.4316 8.0144 9.6934 13.0739 13.3939 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.4650 -1.7125 1.4117 2.6605 9.1043 11.1609 12.3197 14.6425 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -4.8753 -0.5160 2.2873 3.8223 9.6476 10.3871 12.0195 13.0147 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -3.6658 -1.6029 2.1183 2.8848 7.5394 8.6518 15.5515 15.6142 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.4408 -0.6681 4.6759 4.6759 8.4907 10.3307 10.3307 14.8836 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.0510 -1.4231 1.5050 3.7899 8.5900 12.4433 12.5488 14.1304 highest occupied, lowest unoccupied level (ev): 5.6093 7.5394 ! total energy = -15.83648809 Ry Harris-Foulkes estimate = -15.83648815 Ry estimated scf accuracy < 0.00000013 Ry convergence has been achieved in 1 iterations Using ACE for calculation of exact exchange !! total energy = -15.83648818 Ry Harris-Foulkes estimate = -15.83648825 Ry est. exchange err (dexx) = 0.00000010 Ry - averaged Fock potential = 1.68381537 Ry + Fock energy (ACE) = -0.84196603 Ry EXX self-consistency reached Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -14.53 -0.00009874 0.00000000 0.00000000 -14.53 0.00 0.00 0.00000000 -0.00009874 0.00000000 0.00 -14.53 0.00 0.00000000 0.00000000 -0.00009874 0.00 0.00 -14.53 Writing output data file pwscf.save/ init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 0.34s CPU 0.39s WALL ( 4 calls) stress : 1.63s CPU 1.73s 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 : 0.28s CPU 0.30s WALL ( 12 calls) sum_band : 0.04s 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 : 0.01s CPU 0.01s WALL ( 260 calls) cegterg : 0.28s CPU 0.29s WALL ( 120 calls) Called by sum_band: Called by *egterg: h_psi : 0.18s CPU 0.20s WALL ( 357 calls) g_psi : 0.00s CPU 0.00s WALL ( 227 calls) cdiaghg : 0.08s CPU 0.07s WALL ( 297 calls) Called by h_psi: h_psi:pot : 0.17s CPU 0.19s WALL ( 357 calls) h_psi:calbec : 0.02s CPU 0.01s WALL ( 357 calls) vloc_psi : 0.15s CPU 0.18s WALL ( 357 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 357 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 745 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 ( 5816 calls) fftc : 14.35s CPU 16.10s WALL ( 348160 calls) fftcw : 0.21s CPU 0.19s WALL ( 6080 calls) Parallel routines fft_scatt_xy : 1.76s CPU 1.86s WALL ( 360190 calls) fft_scatt_yz : 5.70s CPU 6.43s WALL ( 360190 calls) EXX routines exx_grid : 0.01s CPU 0.01s WALL ( 1 calls) exxinit : 0.19s CPU 0.21s WALL ( 4 calls) vexx : 17.44s CPU 19.26s WALL ( 40 calls) matcalc : 0.00s CPU 0.01s WALL ( 378 calls) aceupdate : 0.00s CPU 0.00s WALL ( 40 calls) vexxace : 0.00s CPU 0.01s WALL ( 268 calls) aceinit : 17.44s CPU 19.27s WALL ( 40 calls) PWSCF : 19.68s CPU 21.71s WALL This run was terminated on: 21:12:26 25Aug2018 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=