Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:47:15 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-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 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 6 -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 6 -0.8750000 -0.1250000 -0.6250000 6 17 -0.1250000 -0.8750000 0.1250000 8 1 -0.3750000 -0.6250000 -0.1250000 7 -22 -0.3750000 -0.1250000 -0.1250000 4 6 -0.6250000 0.1250000 -0.3750000 7 17 0.1250000 -0.6250000 0.3750000 7 -11 -0.1250000 -0.3750000 0.1250000 4 -11 -0.3750000 -0.1250000 0.3750000 2 11 -0.6250000 0.1250000 0.1250000 5 11 0.1250000 -0.6250000 0.8750000 6 13 -0.1250000 -0.3750000 0.6250000 7 13 -0.1250000 0.1250000 0.6250000 5 6 -0.3750000 0.3750000 0.3750000 9 1 0.3750000 -0.3750000 1.1250000 10 1 0.1250000 -0.1250000 0.8750000 8 -6 -0.8750000 -0.6250000 -0.1250000 6 6 -1.1250000 -0.3750000 -0.3750000 10 6 -0.3750000 -1.1250000 0.3750000 10 -11 -0.6250000 -0.8750000 0.1250000 6 -22 -0.6250000 -0.3750000 0.1250000 7 6 -0.8750000 -0.1250000 -0.1250000 8 -11 -0.1250000 -0.8750000 0.6250000 6 -11 -0.3750000 -0.6250000 0.3750000 3 -11 0.3750000 0.6250000 -0.3750000 3 11 0.1250000 0.8750000 -0.6250000 6 11 0.8750000 0.1250000 0.1250000 8 11 0.6250000 0.3750000 -0.1250000 7 -6 0.6250000 0.8750000 -0.1250000 6 22 0.3750000 1.1250000 -0.3750000 10 11 1.1250000 0.3750000 0.3750000 10 -6 0.8750000 0.6250000 0.1250000 6 -6 -0.1250000 0.1250000 -0.8750000 8 6 -0.3750000 0.3750000 -1.1250000 10 -1 0.3750000 -0.3750000 -0.3750000 9 -1 0.1250000 -0.1250000 -0.6250000 5 -6 0.1250000 0.3750000 -0.6250000 7 -13 -0.1250000 0.6250000 -0.8750000 6 -13 0.6250000 -0.1250000 -0.1250000 5 -11 0.3750000 0.1250000 -0.3750000 2 -11 0.1250000 0.3750000 -0.1250000 4 11 -0.1250000 0.6250000 -0.3750000 7 11 0.6250000 -0.1250000 0.3750000 7 -17 0.3750000 0.1250000 0.1250000 4 -6 0.3750000 0.6250000 0.1250000 7 22 0.1250000 0.8750000 -0.1250000 8 -1 0.8750000 0.1250000 0.6250000 6 -17 0.6250000 0.3750000 0.3750000 3 -6 -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 -6 -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 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 > 187.46MB 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 2.8 secs per-process dynamical memory: 36.5 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 20.7 secs total energy = -15.83303564 Ry Harris-Foulkes estimate = -15.83304886 Ry estimated scf accuracy < 0.00007325 Ry iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-07, avg # of iterations = 1.0 total cpu time spent up to now is 29.7 secs total energy = -15.83303744 Ry Harris-Foulkes estimate = -15.83303755 Ry estimated scf accuracy < 0.00000457 Ry iteration # 3 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 1.0 total cpu time spent up to now is 38.6 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.1242 4.3342 5.6431 5.6431 9.3448 9.7501 9.7501 11.7420 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -5.9626 0.8487 3.4670 5.0771 9.5325 10.5380 10.6959 13.3556 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -4.6232 -1.5707 3.5012 4.1883 8.9801 10.3523 11.0020 14.5247 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -6.5353 2.4823 4.4916 4.6790 8.8516 10.6096 11.3724 11.7056 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.3480 0.5341 3.0210 3.4484 7.9982 9.6824 13.0714 13.3924 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.4626 -1.7088 1.4146 2.6737 9.0943 11.1619 12.3109 14.6388 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -4.8746 -0.5123 2.2955 3.8426 9.6379 10.3784 12.0123 13.0147 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -3.6633 -1.5988 2.1284 2.9004 7.5225 8.6413 15.5495 15.6139 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.4392 -0.6669 4.7016 4.7016 8.4687 10.3178 10.3178 14.8783 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.0484 -1.4209 1.5080 3.8097 8.5739 12.4488 12.5404 14.1263 highest occupied, lowest unoccupied level (ev): 5.6431 7.5225 ! total energy = -15.83303762 Ry Harris-Foulkes estimate = -15.83303761 Ry estimated scf accuracy < 0.00000003 Ry convergence has been achieved in 3 iterations total energy = -15.83316748 Ry Harris-Foulkes estimate = -15.83316747 Ry est. exchange err (dexx) = 0.00012986 Ry - averaged Fock potential = 1.67849177 Ry + Fock energy = -0.84101134 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 43.3 secs per-process dynamical memory: 36.1 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 55.9 secs total energy = -15.83318226 Ry Harris-Foulkes estimate = -15.83318364 Ry estimated scf accuracy < 0.00000323 Ry iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-08, avg # of iterations = 1.0 total cpu time spent up to now is 64.7 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.1188 4.3212 5.6217 5.6217 9.3620 9.7652 9.7652 11.7576 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -5.9581 0.8495 3.4589 5.0581 9.5489 10.5514 10.7005 13.3627 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -4.6197 -1.5669 3.4926 4.1738 8.9946 10.3612 11.0105 14.5286 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -6.5301 2.4773 4.4779 4.6657 8.8647 10.6233 11.3799 11.7113 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.3442 0.5340 3.0140 3.4386 8.0136 9.6929 13.0762 13.3954 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.4598 -1.7070 1.4158 2.6667 9.1046 11.1647 12.3188 14.6427 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -4.8707 -0.5106 2.2929 3.8307 9.6477 10.3874 12.0195 13.0174 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -3.6607 -1.5971 2.1238 2.8913 7.5386 8.6520 15.5519 15.6167 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.4360 -0.6635 4.6857 4.6857 8.4900 10.3283 10.3283 14.8860 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.0457 -1.4182 1.5094 3.7978 8.5888 12.4499 12.5471 14.1308 highest occupied, lowest unoccupied level (ev): 5.6217 7.5386 ! total energy = -15.83318246 Ry Harris-Foulkes estimate = -15.83318249 Ry estimated scf accuracy < 0.00000009 Ry convergence has been achieved in 2 iterations total energy = -15.83318455 Ry Harris-Foulkes estimate = -15.83318457 Ry est. exchange err (dexx) = 0.00000208 Ry - averaged Fock potential = 1.68256364 Ry + Fock energy = -0.84155439 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 69.4 secs per-process dynamical memory: 36.1 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-08, avg # of iterations = 1.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 89.1 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.1185 4.3189 5.6191 5.6191 9.3632 9.7669 9.7669 11.7590 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -5.9579 0.8492 3.4575 5.0557 9.5504 10.5533 10.7008 13.3633 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -4.6197 -1.5667 3.4911 4.1720 8.9958 10.3621 11.0118 14.5291 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -6.5298 2.4762 4.4762 4.6635 8.8660 10.6248 11.3809 11.7120 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.3440 0.5334 3.0128 3.4376 8.0152 9.6942 13.0764 13.3957 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.4599 -1.7073 1.4159 2.6656 9.1059 11.1649 12.3196 14.6431 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -4.8706 -0.5109 2.2923 3.8288 9.6490 10.3885 12.0203 13.0174 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -3.6607 -1.5974 2.1230 2.8904 7.5402 8.6534 15.5523 15.6167 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.4359 -0.6634 4.6839 4.6839 8.4916 10.3295 10.3295 14.8869 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.0459 -1.4182 1.5094 3.7964 8.5903 12.4497 12.5479 14.1312 highest occupied, lowest unoccupied level (ev): 5.6191 7.5402 ! total energy = -15.83318477 Ry Harris-Foulkes estimate = -15.83318481 Ry estimated scf accuracy < 0.00000008 Ry convergence has been achieved in 1 iterations !! total energy = -15.83318481 Ry Harris-Foulkes estimate = -15.83318485 Ry est. exchange err (dexx) = 0.00000004 Ry - averaged Fock potential = 1.68319882 Ry + Fock energy = -0.84164447 Ry EXX self-consistency reached Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -13.75 -0.00009346 -0.00000000 -0.00000000 -13.75 -0.00 -0.00 -0.00000000 -0.00009346 -0.00000000 -0.00 -13.75 -0.00 -0.00000000 0.00000000 -0.00009346 -0.00 0.00 -13.75 Writing output data file pwscf.save init_run : 0.07s CPU 0.03s WALL ( 1 calls) electrons : 306.05s CPU 77.11s WALL ( 4 calls) stress : 8.00s CPU 2.02s 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 : 305.74s CPU 77.01s WALL ( 12 calls) sum_band : 0.18s CPU 0.05s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.04s WALL ( 12 calls) mix_rho : 0.00s CPU 0.00s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.01s WALL ( 260 calls) cegterg : 305.56s CPU 76.95s WALL ( 120 calls) Called by sum_band: Called by *egterg: h_psi : 305.23s CPU 76.87s WALL ( 365 calls) g_psi : 0.01s CPU 0.00s WALL ( 235 calls) cdiaghg : 0.15s CPU 0.04s WALL ( 305 calls) Called by h_psi: h_psi:pot : 0.79s CPU 0.20s WALL ( 365 calls) h_psi:calbec : 0.03s CPU 0.01s WALL ( 365 calls) vloc_psi : 0.73s CPU 0.18s WALL ( 365 calls) add_vuspsi : 0.03s CPU 0.01s WALL ( 365 calls) General routines calbec : 0.03s CPU 0.01s WALL ( 375 calls) fft : 0.02s CPU 0.01s WALL ( 135 calls) fftw : 0.74s CPU 0.17s WALL ( 5810 calls) fftc : 317.22s CPU 78.88s WALL ( 1718272 calls) fftcw : 1.75s CPU 0.44s WALL ( 13876 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.17s CPU 0.05s WALL ( 4 calls) vexx : 304.43s CPU 76.66s WALL ( 206 calls) exxenergy : 65.58s CPU 16.51s WALL ( 7 calls) PWSCF : 6m19.94s CPU 1m35.83s WALL This run was terminated on: 23:48:51 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=