Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:47: 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); 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-si111.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 10 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 0.6250000 0.1250000 5 1 0.6250000 -0.1250000 0.8750000 6 1 0.3750000 0.1250000 0.6250000 7 1 -0.1250000 -0.8750000 0.1250000 8 1 -0.3750000 0.3750000 0.3750000 9 1 0.3750000 -0.3750000 1.1250000 10 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 > 30.31MB 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 0.3 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-07, avg # of iterations = 3.8 total cpu time spent up to now is 0.6 secs total energy = -15.89584881 Ry Harris-Foulkes estimate = -15.89586951 Ry estimated scf accuracy < 0.00008093 Ry iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 1.0 total cpu time spent up to now is 0.8 secs total energy = -15.89585576 Ry Harris-Foulkes estimate = -15.89585478 Ry estimated scf accuracy < 0.00000229 Ry iteration # 3 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 1.5 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): -6.7312 3.6236 4.8616 4.8616 9.8243 10.1947 10.1947 12.1850 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -5.6319 0.5720 2.8922 4.3255 9.9983 10.8440 11.0788 13.5425 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -4.4019 -1.6046 2.9149 3.5813 9.4332 10.7406 11.2920 14.5404 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -6.1589 2.0079 3.8638 3.9164 9.3060 10.9826 11.7273 11.9702 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.0673 0.2713 2.4838 2.9428 8.4780 9.9993 13.2864 13.5277 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.3116 -1.7186 1.1091 2.2149 9.4835 11.3733 12.4556 14.6322 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -4.6111 -0.6396 1.8684 3.2308 10.0202 10.7339 12.1626 13.2138 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -3.5291 -1.6557 1.7172 2.4513 7.9959 9.0262 15.5047 15.6654 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.1806 -0.8045 4.0514 4.0514 8.9862 10.6566 10.6566 15.0711 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -3.8680 -1.4638 1.1817 3.2569 9.0118 12.6457 12.7274 14.1281 highest occupied, lowest unoccupied level (ev): 4.8616 7.9959 ! total energy = -15.89585598 Ry Harris-Foulkes estimate = -15.89585592 Ry estimated scf accuracy < 0.00000012 Ry convergence has been achieved in 3 iterations total energy = -15.89594037 Ry Harris-Foulkes estimate = -15.89594031 Ry est. exchange err (dexx) = 0.00008439 Ry - averaged Fock potential = 1.80173736 Ry + Fock energy = -0.90077361 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 1.1 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1.4 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -6.7349 3.6209 4.8441 4.8441 9.8348 10.1990 10.1990 12.1884 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -5.6315 0.5756 2.8908 4.3153 10.0055 10.8457 11.0827 13.5442 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -4.4005 -1.6017 2.9145 3.5753 9.4398 10.7431 11.2927 14.5404 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -6.1594 2.0093 3.8557 3.9102 9.3115 10.9855 11.7273 11.9734 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.0658 0.2749 2.4821 2.9384 8.4829 10.0005 13.2878 13.5268 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.3065 -1.7121 1.1102 2.2152 9.4843 11.3728 12.4562 14.6324 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -4.6084 -0.6343 1.8689 3.2284 10.0227 10.7356 12.1624 13.2152 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -3.5263 -1.6520 1.7172 2.4481 7.9998 9.0268 15.5030 15.6679 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.1813 -0.8044 4.0417 4.0417 8.9964 10.6617 10.6617 15.0750 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -3.8651 -1.4585 1.1830 3.2526 9.0166 12.6441 12.7309 14.1285 highest occupied, lowest unoccupied level (ev): 4.8441 7.9998 ! total energy = -15.89595070 Ry Harris-Foulkes estimate = -15.89595097 Ry estimated scf accuracy < 0.00000081 Ry convergence has been achieved in 1 iterations total energy = -15.89595241 Ry Harris-Foulkes estimate = -15.89595269 Ry est. exchange err (dexx) = 0.00000172 Ry - averaged Fock potential = 1.80147391 Ry + Fock energy = -0.90070201 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 1.5 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 1.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 1.8 total cpu time spent up to now is 2.0 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -6.7384 3.6180 4.8374 4.8374 9.8337 10.1974 10.1974 12.1849 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -5.6343 0.5735 2.8879 4.3107 10.0036 10.8440 11.0809 13.5420 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -4.4035 -1.6036 2.9117 3.5715 9.4382 10.7411 11.2908 14.5383 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -6.1623 2.0066 3.8512 3.9060 9.3101 10.9833 11.7245 11.9723 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.0684 0.2722 2.4794 2.9350 8.4815 9.9990 13.2852 13.5241 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.3087 -1.7142 1.1083 2.2129 9.4824 11.3707 12.4538 14.6300 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -4.6110 -0.6363 1.8665 3.2254 10.0209 10.7336 12.1602 13.2128 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -3.5289 -1.6547 1.7150 2.4451 7.9985 9.0250 15.5004 15.6653 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.1845 -0.8069 4.0372 4.0372 8.9947 10.6605 10.6605 15.0742 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -3.8678 -1.4604 1.1810 3.2493 9.0152 12.6419 12.7286 14.1262 highest occupied, lowest unoccupied level (ev): 4.8374 7.9985 ! total energy = -15.89595279 Ry Harris-Foulkes estimate = -15.89595280 Ry estimated scf accuracy < 0.00000002 Ry convergence has been achieved in 1 iterations !! total energy = -15.89595287 Ry Harris-Foulkes estimate = -15.89595288 Ry est. exchange err (dexx) = 0.00000008 Ry - averaged Fock potential = 1.80143798 Ry + Fock energy = -0.90073605 Ry EXX self-consistency reached Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -64.22 -0.00043654 0.00000000 0.00000000 -64.22 0.00 0.00 0.00000000 -0.00043654 -0.00000000 0.00 -64.22 -0.00 0.00000000 -0.00000000 -0.00043654 0.00 -0.00 -64.22 Writing output data file pwscf.save init_run : 0.07s CPU 0.03s WALL ( 1 calls) electrons : 6.34s CPU 1.67s WALL ( 4 calls) stress : 0.17s CPU 0.05s 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 : 6.06s CPU 1.58s WALL ( 11 calls) sum_band : 0.16s CPU 0.04s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.04s 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 : 5.95s CPU 1.55s WALL ( 110 calls) Called by sum_band: Called by *egterg: h_psi : 5.65s CPU 1.47s 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 ( 5440 calls) fftc : 4.66s CPU 1.15s WALL ( 24528 calls) fftcw : 0.49s CPU 0.12s WALL ( 3506 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.08s CPU 0.03s WALL ( 4 calls) vexx : 4.91s CPU 1.28s WALL ( 187 calls) exxenergy : 1.15s CPU 0.29s WALL ( 7 calls) PWSCF : 7.87s CPU 2.14s WALL This run was terminated on: 23:47: 7 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=