Program PWSCF v.6.1 (svn rev. 13369) starts on 19Jun2017 at 11:30: 4 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 Parallel version (MPI), running on 1 processors Reading input from si.scf.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 10 q-points centered on each k-point (k+q)-points: 0.1250000 0.1250000 0.1250000 1 1 0.1250000 0.1250000 0.3750000 2 1 0.1250000 0.1250000 0.6250000 3 1 0.1250000 0.1250000 0.8750000 4 1 0.1250000 0.3750000 0.3750000 5 1 0.1250000 0.3750000 0.6250000 6 1 0.1250000 0.3750000 0.8750000 7 1 0.1250000 0.6250000 0.6250000 8 1 0.3750000 0.3750000 0.3750000 9 1 0.3750000 0.3750000 0.6250000 10 1 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 253 253 85 2733 2733 531 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= 4 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 72.0000 Ry cutoff for Fock operator = 72.0000 Ry convergence threshold = 1.0E-08 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/krongch2/qe/qe-6.1/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) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20) Estimated max dynamical RAM per process > 28.74MB 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 0.1 secs Self-consistent Calculation iteration # 1 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -15.86496783 Ry Harris-Foulkes estimate = -15.88270709 Ry estimated scf accuracy < 0.06586700 Ry iteration # 2 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -15.86761623 Ry Harris-Foulkes estimate = -15.86770555 Ry estimated scf accuracy < 0.00271254 Ry iteration # 3 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs total energy = -15.86794933 Ry Harris-Foulkes estimate = -15.86796270 Ry estimated scf accuracy < 0.00005969 Ry iteration # 4 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-07, avg # of iterations = 2.4 total cpu time spent up to now is 0.3 secs total energy = -15.86796866 Ry Harris-Foulkes estimate = -15.86796944 Ry estimated scf accuracy < 0.00000313 Ry iteration # 5 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-08, avg # of iterations = 2.1 total cpu time spent up to now is 0.3 secs total energy = -15.86796925 Ry Harris-Foulkes estimate = -15.86796928 Ry estimated scf accuracy < 0.00000011 Ry iteration # 6 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 2.4 total cpu time spent up to now is 0.4 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): -5.5674 4.6603 5.9546 5.9546 k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev): -5.0254 3.0326 4.9158 5.0061 k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev): -3.9622 1.3136 3.5609 4.0154 k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev): -2.4462 -0.5894 2.7834 3.5341 k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev): -4.5110 1.6180 3.9286 5.4605 k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev): -3.5293 0.3976 2.9117 4.3015 k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev): -2.2653 -0.6953 2.1581 3.2632 k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev): -2.8136 -0.4112 2.2327 4.3388 k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): -4.0629 0.2780 5.1442 5.1442 k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev): -3.3241 -0.5302 3.9631 4.6657 highest occupied level (ev): 5.9546 ! total energy = -15.86796928 Ry Harris-Foulkes estimate = -15.86796929 Ry estimated scf accuracy < 7.2E-09 Ry convergence has been achieved in 6 iterations EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.5 secs Self-consistent Calculation iteration # 1 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 6.8 total cpu time spent up to now is 1.1 secs total energy = -15.93781670 Ry Harris-Foulkes estimate = -15.93784435 Ry estimated scf accuracy < 0.00009473 Ry iteration # 2 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1.3 secs total energy = -15.93782470 Ry Harris-Foulkes estimate = -15.93782365 Ry estimated scf accuracy < 0.00000254 Ry iteration # 3 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 2.1 total cpu time spent up to now is 1.5 secs total energy = -15.93782536 Ry Harris-Foulkes estimate = -15.93782533 Ry estimated scf accuracy < 0.00000016 Ry iteration # 4 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1.8 secs total energy = -15.93782538 Ry Harris-Foulkes estimate = -15.93782538 Ry estimated scf accuracy < 0.00000001 Ry iteration # 5 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2.0 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): -6.8597 3.5421 4.8005 4.8005 k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev): -6.2714 1.9172 3.8259 3.8595 k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev): -5.1730 0.1731 2.4495 2.9181 k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev): -3.6302 -1.7536 1.6962 2.4285 k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev): -5.7403 0.5001 2.8505 4.2823 k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev): -4.7141 -0.7189 1.8320 3.1987 k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev): -3.4143 -1.8195 1.0847 2.1910 k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev): -3.9930 -1.5458 1.1487 3.2272 k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): -5.3049 -0.8809 4.0107 4.0107 k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev): -4.5299 -1.6746 2.8695 3.5518 highest occupied level (ev): 4.8005 ! total energy = -15.93782538 Ry Harris-Foulkes estimate = -15.93782538 Ry estimated scf accuracy < 1.0E-10 Ry convergence has been achieved in 5 iterations total energy = -15.93791233 Ry Harris-Foulkes estimate = -15.93791233 Ry est. exchange err (dexx) = 0.00008696 Ry - averaged Fock potential = 1.81211568 Ry + Fock energy = -0.90590384 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 2.1 secs Self-consistent Calculation iteration # 1 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 5.6 total cpu time spent up to now is 2.5 secs total energy = -15.93792295 Ry Harris-Foulkes estimate = -15.93792326 Ry estimated scf accuracy < 0.00000092 Ry iteration # 2 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2.7 secs total energy = -15.93792303 Ry Harris-Foulkes estimate = -15.93792302 Ry estimated scf accuracy < 0.00000002 Ry iteration # 3 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-10, avg # of iterations = 2.2 total cpu time spent up to now is 2.9 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): -6.8653 3.5372 4.7798 4.7798 k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev): -6.2737 1.9165 3.8153 3.8507 k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev): -5.1733 0.1745 2.4459 2.9114 k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev): -3.6294 -1.7519 1.6945 2.4232 k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev): -5.7418 0.5020 2.8470 4.2693 k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev): -4.7134 -0.7155 1.8307 3.1942 k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev): -3.4111 -1.8150 1.0842 2.1895 k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev): -3.9921 -1.5422 1.1484 3.2205 k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): -5.3077 -0.8823 3.9982 3.9982 k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev): -4.5306 -1.6733 2.8670 3.5433 highest occupied level (ev): 4.7798 ! total energy = -15.93792304 Ry Harris-Foulkes estimate = -15.93792304 Ry estimated scf accuracy < 1.4E-09 Ry convergence has been achieved in 3 iterations total energy = -15.93792479 Ry Harris-Foulkes estimate = -15.93792479 Ry est. exchange err (dexx) = 0.00000175 Ry - averaged Fock potential = 1.81176385 Ry + Fock energy = -0.90586176 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 3.0 secs Self-consistent Calculation iteration # 1 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-10, avg # of iterations = 4.0 total cpu time spent up to now is 3.3 secs total energy = -15.93792515 Ry Harris-Foulkes estimate = -15.93792516 Ry estimated scf accuracy < 0.00000002 Ry iteration # 2 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 1.4 total cpu time spent up to now is 3.5 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): -6.8663 3.5373 4.7761 4.7761 k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev): -6.2742 1.9167 3.8134 3.8494 k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev): -5.1734 0.1748 2.4456 2.9105 k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev): -3.6292 -1.7517 1.6945 2.4227 k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev): -5.7421 0.5025 2.8466 4.2677 k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev): -4.7133 -0.7148 1.8306 3.1937 k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev): -3.4106 -1.8142 1.0844 2.1894 k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev): -3.9921 -1.5414 1.1486 3.2198 k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): -5.3082 -0.8823 3.9966 3.9966 k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev): -4.5308 -1.6728 2.8668 3.5422 highest occupied level (ev): 4.7761 ! total energy = -15.93792515 Ry Harris-Foulkes estimate = -15.93792515 Ry estimated scf accuracy < 3.8E-10 Ry convergence has been achieved in 2 iterations total energy = -15.93792524 Ry Harris-Foulkes estimate = -15.93792524 Ry est. exchange err (dexx) = 0.00000009 Ry - averaged Fock potential = 1.81171670 Ry + Fock energy = -0.90585502 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 3.6 secs Self-consistent Calculation iteration # 1 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.26E-12, avg # of iterations = 2.1 total cpu time spent up to now is 4.0 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): -6.8666 3.5374 4.7753 4.7753 k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev): -6.2743 1.9167 3.8130 3.8491 k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev): -5.1734 0.1748 2.4455 2.9104 k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev): -3.6292 -1.7516 1.6945 2.4226 k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev): -5.7421 0.5027 2.8465 4.2674 k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev): -4.7133 -0.7147 1.8306 3.1936 k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev): -3.4105 -1.8141 1.0844 2.1894 k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev): -3.9921 -1.5413 1.1486 3.2197 k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): -5.3083 -0.8823 3.9963 3.9963 k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev): -4.5309 -1.6727 2.8667 3.5420 highest occupied level (ev): 4.7753 ! total energy = -15.93792527 Ry Harris-Foulkes estimate = -15.93792527 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 1 iterations !! total energy = -15.93792527 Ry Harris-Foulkes estimate = -15.93792527 Ry est. exchange err (dexx) = 6.7E-09 Ry - averaged Fock potential = 1.81171043 Ry + Fock energy = -0.90585542 Ry EXX self-consistency reached Writing output data file silicon.save init_run : 0.06s CPU 0.06s WALL ( 1 calls) electrons : 3.28s CPU 3.64s WALL ( 5 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 2.92s CPU 3.27s WALL ( 19 calls) sum_band : 0.12s CPU 0.12s WALL ( 19 calls) v_of_rho : 0.25s CPU 0.25s WALL ( 19 calls) mix_rho : 0.01s CPU 0.01s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 390 calls) cegterg : 2.89s CPU 3.23s WALL ( 190 calls) Called by sum_band: Called by *egterg: h_psi : 2.80s CPU 3.13s WALL ( 659 calls) g_psi : 0.00s CPU 0.01s WALL ( 459 calls) cdiaghg : 0.05s CPU 0.05s WALL ( 589 calls) Called by h_psi: h_psi:pot : 0.52s CPU 0.50s WALL ( 659 calls) h_psi:calbec : 0.02s CPU 0.02s WALL ( 659 calls) vloc_psi : 0.49s CPU 0.47s WALL ( 659 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 659 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 659 calls) fft : 0.03s CPU 0.02s WALL ( 205 calls) fftw : 0.46s CPU 0.46s WALL ( 5632 calls) fftc : 1.32s CPU 1.37s WALL ( 14384 calls) fftcw : 0.32s CPU 0.31s WALL ( 3796 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 0.22s CPU 0.24s WALL ( 24017 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.04s CPU 0.05s WALL ( 5 calls) vexx : 2.28s CPU 2.62s WALL ( 450 calls) exxenergy : 0.25s CPU 0.30s WALL ( 9 calls) PWSCF : 3.74s CPU 4.17s WALL This run was terminated on: 11:30: 8 19Jun2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=