Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:47: 7 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 Serial multi-threaded version, running on 4 processor cores 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 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 6 -0.1250000 -0.8750000 0.1250000 8 1 0.3750000 0.6250000 -0.3750000 3 11 0.8750000 0.1250000 0.1250000 8 11 -0.1250000 0.1250000 -0.8750000 8 6 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 17 -0.3750000 -0.6250000 -0.1250000 7 -22 0.1250000 0.8750000 -0.6250000 6 11 0.6250000 0.3750000 -0.1250000 7 -6 -0.3750000 0.3750000 -1.1250000 10 -1 0.1250000 -0.1250000 -0.6250000 5 -6 -0.1250000 0.6250000 0.1250000 5 1 0.3750000 0.1250000 0.6250000 7 1 -0.6250000 0.1250000 -0.3750000 7 17 -0.1250000 -0.3750000 0.1250000 4 -11 0.3750000 1.1250000 -0.3750000 10 11 0.8750000 0.6250000 0.1250000 6 -6 -0.1250000 0.6250000 -0.8750000 6 -13 0.3750000 0.1250000 -0.3750000 2 -11 0.6250000 -0.1250000 0.8750000 6 1 0.1250000 0.3750000 0.3750000 2 6 0.1250000 -0.6250000 0.3750000 7 -11 -0.3750000 -0.1250000 -0.1250000 4 6 1.1250000 0.3750000 0.3750000 10 -6 0.6250000 0.8750000 -0.1250000 6 22 0.6250000 -0.1250000 -0.1250000 5 -11 0.1250000 0.3750000 -0.6250000 7 -13 -0.3750000 0.3750000 0.3750000 9 1 0.1250000 -0.1250000 0.8750000 8 -6 -0.8750000 -0.1250000 -0.1250000 8 -11 -0.3750000 -0.6250000 0.3750000 3 -11 0.1250000 0.8750000 -0.1250000 8 -1 0.6250000 0.3750000 0.3750000 3 -6 -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 6 -0.1250000 -0.8750000 0.6250000 6 -11 -0.6250000 -0.3750000 0.1250000 7 6 0.8750000 0.1250000 0.6250000 6 -17 0.3750000 0.6250000 0.1250000 7 22 0.3750000 -0.3750000 0.1250000 2 -1 -0.1250000 0.1250000 -0.3750000 4 -1 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW 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/fs395/scratch/QE/espresso/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) 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) = ( -0.3750000 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: ( 15, 15, 15) Estimated max dynamical RAM per process > 140.90MB 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 0.0 secs per-process dynamical memory: 1.2 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 0.1 secs total energy = -15.82340125 Ry Harris-Foulkes estimate = -15.83974487 Ry estimated scf accuracy < 0.06415638 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 0.1 secs total energy = -15.82634522 Ry Harris-Foulkes estimate = -15.82635411 Ry estimated scf accuracy < 0.00228141 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 = -15.82644647 Ry Harris-Foulkes estimate = -15.82643405 Ry estimated scf accuracy < 0.00005005 Ry iteration # 4 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-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 9.3569 9.3569 11.1866 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294 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 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 0.6250 0.1250 ( 186 PWs) bands (ev): -3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -2.3516 -0.4974 2.7929 3.5450 7.2969 8.3742 14.7163 14.7747 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 1.1250 ( 184 PWs) bands (ev): -2.6944 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9153 13.4109 highest occupied, lowest unoccupied level (ev): 5.9962 7.2969 ! total energy = -15.82645314 Ry Harris-Foulkes estimate = -15.82645296 Ry estimated scf accuracy < 0.00000024 Ry convergence has been achieved in 4 iterations EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.5 secs per-process dynamical memory: 23.3 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-07, avg # of iterations = 3.6 total cpu time spent up to now is 2.9 secs total energy = -15.84129197 Ry Harris-Foulkes estimate = -15.84129263 Ry estimated scf accuracy < 0.00004033 Ry iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4.0 secs total energy = -15.84129291 Ry Harris-Foulkes estimate = -15.84129256 Ry estimated scf accuracy < 0.00000308 Ry iteration # 3 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5.2 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.1114 4.0907 5.3801 5.3801 9.4938 9.8350 9.8350 11.8917 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.0151 0.9605 3.2991 4.8996 9.6816 10.5418 10.7839 13.3236 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -4.6334 -1.4629 3.3461 4.0020 9.0929 10.4704 11.0542 14.4057 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -6.5507 2.4561 4.2808 4.4673 8.9768 10.6991 11.4138 11.7563 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.4408 0.6887 2.9431 3.3355 8.1509 9.7850 13.0200 13.2900 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.4784 -1.6908 1.5072 2.5867 9.2245 11.1677 12.2490 14.5091 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -4.9256 -0.4150 2.2662 3.6891 9.7367 10.4717 11.9682 12.9671 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -3.7413 -1.4933 2.0966 2.8233 7.6818 8.7872 15.3817 15.4720 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.5328 -0.4506 4.5313 4.5313 8.6359 10.3733 10.3733 14.9253 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.0547 -1.3615 1.5898 3.6925 8.7042 12.4523 12.4669 14.0168 highest occupied, lowest unoccupied level (ev): 5.3801 7.6818 ! total energy = -15.84129298 Ry Harris-Foulkes estimate = -15.84129298 Ry estimated scf accuracy < 8.7E-09 Ry convergence has been achieved in 3 iterations total energy = -15.84136676 Ry Harris-Foulkes estimate = -15.84136676 Ry est. exchange err (dexx) = 0.00007378 Ry - averaged Fock potential = 1.69404120 Ry + Fock energy = -0.84776518 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 5.8 secs per-process dynamical memory: 23.0 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 3.0 total cpu time spent up to now is 7.4 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.1096 4.0853 5.3612 5.3612 9.5083 9.8441 9.8441 11.8979 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.0126 0.9611 3.2952 4.8870 9.6941 10.5467 10.7879 13.3273 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -4.6339 -1.4645 3.3433 3.9895 9.1028 10.4739 11.0569 14.4068 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -6.5482 2.4564 4.2704 4.4614 8.9855 10.7066 11.4163 11.7592 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.4391 0.6899 2.9413 3.3273 8.1595 9.7888 13.0219 13.2886 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.4772 -1.6912 1.5081 2.5836 9.2277 11.1673 12.2504 14.5111 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -4.9233 -0.4155 2.2659 3.6839 9.7408 10.4748 11.9693 12.9672 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -3.7430 -1.4958 2.0955 2.8142 7.6921 8.7905 15.3808 15.4736 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.5330 -0.4498 4.5154 4.5154 8.6494 10.3831 10.3831 14.9324 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.0539 -1.3622 1.5912 3.6830 8.7148 12.4531 12.4680 14.0195 highest occupied, lowest unoccupied level (ev): 5.3612 7.6921 ! total energy = -15.84137397 Ry Harris-Foulkes estimate = -15.84137424 Ry estimated scf accuracy < 0.00000074 Ry convergence has been achieved in 1 iterations !! total energy = -15.84137495 Ry Harris-Foulkes estimate = -15.84137522 Ry est. exchange err (dexx) = 0.00000098 Ry - averaged Fock potential = 1.69578910 Ry + Fock energy = -0.84802490 Ry EXX self-consistency reached Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -21.31 -0.00014490 0.00000000 -0.00000000 -21.31 0.00 -0.00 0.00000000 -0.00014490 0.00000000 0.00 -21.31 0.00 -0.00000000 0.00000000 -0.00014490 -0.00 0.00 -21.31 Writing output data file pwscf.save init_run : 0.07s CPU 0.03s WALL ( 1 calls) electrons : 25.18s CPU 6.39s WALL ( 3 calls) stress : 1.04s CPU 0.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.04s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 24.95s CPU 6.31s WALL ( 9 calls) sum_band : 0.14s CPU 0.03s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.03s WALL ( 10 calls) mix_rho : 0.00s CPU 0.00s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.01s WALL ( 200 calls) cegterg : 24.87s CPU 6.29s WALL ( 90 calls) Called by sum_band: Called by *egterg: h_psi : 24.62s CPU 6.22s WALL ( 285 calls) g_psi : 0.01s CPU 0.00s WALL ( 185 calls) cdiaghg : 0.12s CPU 0.03s WALL ( 245 calls) Called by h_psi: h_psi:pot : 0.63s CPU 0.16s WALL ( 285 calls) h_psi:calbec : 0.02s CPU 0.01s WALL ( 285 calls) vloc_psi : 0.58s CPU 0.15s WALL ( 285 calls) add_vuspsi : 0.03s CPU 0.01s WALL ( 285 calls) General routines calbec : 0.02s CPU 0.01s WALL ( 295 calls) fft : 0.01s CPU 0.01s WALL ( 112 calls) fftw : 0.61s CPU 0.14s WALL ( 4544 calls) fftc : 25.45s CPU 6.31s WALL ( 138880 calls) fftcw : 0.47s CPU 0.12s WALL ( 3650 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.11s CPU 0.03s WALL ( 3 calls) vexx : 23.98s CPU 6.06s WALL ( 126 calls) exxenergy : 5.84s CPU 1.47s WALL ( 5 calls) PWSCF : 32.30s CPU 8.28s WALL This run was terminated on: 23:47:15 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=