Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:53: 6 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 pbe0-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 = PBE0 ( 6 4 8 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 = PBE0 ( 6 4 8 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 2.8 secs total energy = -15.84984466 Ry Harris-Foulkes estimate = -15.84984883 Ry estimated scf accuracy < 0.00004266 Ry iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4.0 secs total energy = -15.84984650 Ry Harris-Foulkes estimate = -15.84984609 Ry estimated scf accuracy < 0.00000258 Ry iteration # 3 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5.1 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.5247 3.6818 4.9736 4.9736 9.8744 10.2173 10.2173 12.2742 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.4278 0.5496 2.8880 4.4926 10.0627 10.9232 11.1647 13.7005 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -5.0445 -1.8761 2.9355 3.5936 9.4718 10.8507 11.4360 14.7822 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -6.9637 2.0463 3.8720 4.0587 9.3554 11.0818 11.7979 12.1340 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.8533 0.2795 2.5315 2.9258 8.5269 10.1606 13.4039 13.6743 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.8890 -2.1011 1.0924 2.1744 9.6017 11.5459 12.6304 14.8896 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -5.3374 -0.8258 1.8533 3.2791 10.1155 10.8515 12.3471 13.3506 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -4.1525 -1.9031 1.6835 2.4132 8.0560 9.1634 15.7652 15.8550 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.9450 -0.8633 4.1238 4.1238 9.0153 10.7544 10.7544 15.2872 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.4655 -1.7729 1.1754 3.2834 9.0802 12.8332 12.8490 14.3963 highest occupied, lowest unoccupied level (ev): 4.9736 8.0560 ! total energy = -15.84984658 Ry Harris-Foulkes estimate = -15.84984656 Ry estimated scf accuracy < 0.00000003 Ry convergence has been achieved in 3 iterations total energy = -15.84994369 Ry Harris-Foulkes estimate = -15.84994368 Ry est. exchange err (dexx) = 0.00009711 Ry - averaged Fock potential = 2.16309744 Ry + Fock energy = -1.08206425 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 5.7 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 = 3.22E-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): -7.5227 3.6776 4.9567 4.9567 9.8881 10.2255 10.2255 12.2805 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.4251 0.5510 2.8849 4.4818 10.0745 10.9272 11.1685 13.7036 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -5.0443 -1.8774 2.9335 3.5824 9.4809 10.8540 11.4381 14.7829 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -6.9610 2.0475 3.8629 4.0540 9.3635 11.0889 11.8002 12.1363 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.8513 0.2818 2.5304 2.9186 8.5346 10.1636 13.4059 13.6729 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.8871 -2.1006 1.0933 2.1718 9.6042 11.5454 12.6314 14.8912 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -5.3348 -0.8254 1.8534 3.2750 10.1189 10.8543 12.3477 13.3510 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -4.1537 -1.9044 1.6828 2.4050 8.0652 9.1660 15.7640 15.8567 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.9449 -0.8619 4.1097 4.1097 9.0284 10.7632 10.7632 15.2934 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.4639 -1.7729 1.1768 3.2752 9.0896 12.8342 12.8495 14.3985 highest occupied, lowest unoccupied level (ev): 4.9567 8.0652 ! total energy = -15.84995603 Ry Harris-Foulkes estimate = -15.84995620 Ry estimated scf accuracy < 0.00000066 Ry convergence has been achieved in 1 iterations total energy = -15.84995807 Ry Harris-Foulkes estimate = -15.84995824 Ry est. exchange err (dexx) = 0.00000204 Ry - averaged Fock potential = 2.16437095 Ry + Fock energy = -1.08230874 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 8.0 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 = 3.22E-08, avg # of iterations = 1.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 2.4 total cpu time spent up to now is 10.6 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.5222 3.6776 4.9548 4.9548 9.8899 10.2270 10.2270 12.2812 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.4244 0.5515 2.8847 4.4809 10.0762 10.9280 11.1692 13.7042 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -5.0439 -1.8775 2.9338 3.5813 9.4821 10.8545 11.4387 14.7831 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -6.9604 2.0483 3.8622 4.0539 9.3645 11.0900 11.8008 12.1367 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.8507 0.2824 2.5308 2.9181 8.5355 10.1639 13.4065 13.6729 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.8863 -2.1003 1.0937 2.1718 9.6045 11.5454 12.6316 14.8916 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -5.3340 -0.8252 1.8537 3.2750 10.1195 10.8548 12.3478 13.3512 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -4.1535 -1.9045 1.6832 2.4043 8.0663 9.1664 15.7643 15.8571 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.9446 -0.8615 4.1080 4.1080 9.0298 10.7648 10.7648 15.2938 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.4634 -1.7725 1.1773 3.2745 9.0908 12.8346 12.8498 14.3990 highest occupied, lowest unoccupied level (ev): 4.9548 8.0663 ! total energy = -15.84995839 Ry Harris-Foulkes estimate = -15.84995840 Ry estimated scf accuracy < 0.00000001 Ry convergence has been achieved in 1 iterations !! total energy = -15.84995846 Ry Harris-Foulkes estimate = -15.84995847 Ry est. exchange err (dexx) = 0.00000007 Ry - averaged Fock potential = 2.16465351 Ry + Fock energy = -1.08234483 Ry EXX self-consistency reached Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -83.88 -0.00057021 -0.00000000 0.00000000 -83.88 -0.00 0.00 -0.00000000 -0.00057021 0.00000000 -0.00 -83.88 0.00 -0.00000000 0.00000000 -0.00057021 -0.00 0.00 -83.88 Writing output data file pwscf.save init_run : 0.07s CPU 0.03s WALL ( 1 calls) electrons : 35.77s CPU 9.07s WALL ( 4 calls) stress : 1.02s CPU 0.26s 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 : 35.49s CPU 8.99s WALL ( 11 calls) sum_band : 0.16s CPU 0.04s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.02s WALL ( 11 calls) mix_rho : 0.00s CPU 0.00s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.01s WALL ( 240 calls) cegterg : 35.37s CPU 8.95s WALL ( 110 calls) Called by sum_band: Called by *egterg: h_psi : 35.08s CPU 8.87s WALL ( 346 calls) g_psi : 0.01s CPU 0.00s WALL ( 226 calls) cdiaghg : 0.14s CPU 0.04s WALL ( 286 calls) Called by h_psi: h_psi:pot : 0.74s CPU 0.19s WALL ( 346 calls) h_psi:calbec : 0.03s CPU 0.01s WALL ( 346 calls) vloc_psi : 0.68s CPU 0.17s WALL ( 346 calls) add_vuspsi : 0.03s CPU 0.01s WALL ( 346 calls) General routines calbec : 0.03s CPU 0.01s WALL ( 356 calls) fft : 0.02s CPU 0.01s WALL ( 124 calls) fftw : 0.72s CPU 0.16s WALL ( 5454 calls) fftc : 35.94s CPU 8.93s WALL ( 197120 calls) fftcw : 0.60s CPU 0.15s WALL ( 4640 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.14s CPU 0.04s WALL ( 4 calls) vexx : 34.33s CPU 8.68s WALL ( 187 calls) exxenergy : 8.11s CPU 2.05s WALL ( 7 calls) PWSCF : 45.17s CPU 11.52s WALL This run was terminated on: 23:53:18 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=