Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:52:13 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 noncolin-hyb.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 16 q-points centered on each k-point (k+q)-points: 0.2500000 0.2500000 0.2500000 1 1 -0.2500000 0.7500000 -0.2500000 2 11 -0.2500000 -0.2500000 -0.2500000 3 1 0.2500000 -0.7500000 0.2500000 4 11 -0.2500000 -0.2500000 0.7500000 2 2 -0.7500000 0.2500000 0.2500000 4 8 0.2500000 0.2500000 -0.7500000 4 2 0.7500000 -0.2500000 -0.2500000 2 8 0.2500000 0.2500000 0.7500000 2 1 -0.2500000 0.7500000 0.2500000 4 12 -0.2500000 -0.2500000 0.2500000 1 2 -0.7500000 0.2500000 -0.2500000 2 7 -0.2500000 -0.2500000 -0.7500000 4 1 0.2500000 -0.7500000 -0.2500000 2 12 0.2500000 0.2500000 -0.2500000 3 2 0.7500000 -0.2500000 0.2500000 4 7 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 169 169 55 1471 1471 283 bravais-lattice index = 2 lattice parameter (alat) = 10.2990 a.u. unit-cell volume = 273.1028 (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 Noncollinear calculation without spin-orbit celldm(1)= 10.299007 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= 4 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 3) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 4) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 Dense grid: 1471 G-vectors FFT dimensions: ( 18, 18, 18) Estimated max dynamical RAM per process > 99.36MB Generating pointlists ... new r_m : 0.1786 (alat units) 1.8396 (a.u.) for type 1 Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 1.831990 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 1.828501 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 3.3 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 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 = 8.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -15.81440852 Ry Harris-Foulkes estimate = -15.83037902 Ry estimated scf accuracy < 0.06512506 Ry total magnetization = -0.00 0.00 -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -15.81671812 Ry Harris-Foulkes estimate = -15.81680149 Ry estimated scf accuracy < 0.00287101 Ry total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs total energy = -15.81698661 Ry Harris-Foulkes estimate = -15.81698589 Ry estimated scf accuracy < 0.00004771 Ry total magnetization = 0.00 0.00 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-07, avg # of iterations = 3.5 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 1.855425 magnetization : -0.000000 0.000000 0.000000 magnetization/charge: -0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 1.850429 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== total cpu time spent up to now is 0.3 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 193 PWs) bands (ev): -4.9736 -4.9736 2.1606 2.1606 5.2489 5.2489 5.2489 5.2489 k = 0.2500 0.2500 0.7500 ( 192 PWs) bands (ev): -3.0688 -3.0688 -0.2617 -0.2617 2.5353 2.5353 3.8133 3.8133 k =-0.2500-0.2500-0.2500 ( 193 PWs) bands (ev): -4.9736 -4.9736 2.1606 2.1606 5.2489 5.2489 5.2489 5.2489 k =-0.2500-0.2500-0.7500 ( 192 PWs) bands (ev): -3.0688 -3.0688 -0.2617 -0.2617 2.5353 2.5353 3.8133 3.8133 highest occupied level (ev): 5.2489 ! total energy = -15.81701702 Ry Harris-Foulkes estimate = -15.81701664 Ry estimated scf accuracy < 0.00000034 Ry total magnetization = -0.00 0.00 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 4 iterations EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.7 secs per-process dynamical memory: 28.9 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-07, avg # of iterations = 4.0 total cpu time spent up to now is 3.3 secs total energy = -15.83945841 Ry Harris-Foulkes estimate = -15.83946444 Ry estimated scf accuracy < 0.00004811 Ry total magnetization = -0.00 0.00 -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4.5 secs total energy = -15.83946040 Ry Harris-Foulkes estimate = -15.83946005 Ry estimated scf accuracy < 0.00000283 Ry total magnetization = -0.00 0.00 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-08, avg # of iterations = 1.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 1.848363 magnetization : -0.000000 -0.000000 -0.000000 magnetization/charge: -0.000000 -0.000000 -0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 1.843359 magnetization : -0.000000 -0.000000 0.000000 magnetization/charge: -0.000000 -0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== total cpu time spent up to now is 5.7 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 193 PWs) bands (ev): -7.0023 -7.0023 1.0711 1.0711 4.2401 4.2401 4.2401 4.2401 k = 0.2500 0.2500 0.7500 ( 192 PWs) bands (ev): -4.8861 -4.8861 -1.6435 -1.6435 1.4831 1.4831 2.7208 2.7208 k =-0.2500-0.2500-0.2500 ( 193 PWs) bands (ev): -7.0023 -7.0023 1.0711 1.0711 4.2401 4.2401 4.2401 4.2401 k =-0.2500-0.2500-0.7500 ( 192 PWs) bands (ev): -4.8861 -4.8861 -1.6435 -1.6435 1.4831 1.4831 2.7208 2.7208 highest occupied level (ev): 4.2401 ! total energy = -15.83946052 Ry Harris-Foulkes estimate = -15.83946051 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = -0.00 0.00 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 3 iterations total energy = -15.83957534 Ry Harris-Foulkes estimate = -15.83957533 Ry est. exchange err (dexx) = 0.00011482 Ry - averaged Fock potential = 2.15288615 Ry + Fock energy = -1.07709888 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 6.3 secs per-process dynamical memory: 28.2 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-08, avg # of iterations = 3.5 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 1.847895 magnetization : -0.000000 -0.000000 0.000000 magnetization/charge: -0.000000 -0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 1.842894 magnetization : 0.000000 -0.000000 0.000000 magnetization/charge: 0.000000 -0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== total cpu time spent up to now is 8.7 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 193 PWs) bands (ev): -6.9998 -6.9998 1.0729 1.0729 4.2275 4.2275 4.2275 4.2275 k = 0.2500 0.2500 0.7500 ( 192 PWs) bands (ev): -4.8842 -4.8842 -1.6437 -1.6437 1.4850 1.4850 2.7128 2.7128 k =-0.2500-0.2500-0.2500 ( 193 PWs) bands (ev): -6.9998 -6.9998 1.0729 1.0729 4.2275 4.2275 4.2275 4.2275 k =-0.2500-0.2500-0.7500 ( 192 PWs) bands (ev): -4.8842 -4.8842 -1.6437 -1.6437 1.4850 1.4850 2.7128 2.7128 highest occupied level (ev): 4.2275 ! total energy = -15.83959033 Ry Harris-Foulkes estimate = -15.83959049 Ry estimated scf accuracy < 0.00000070 Ry total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 1 iterations total energy = -15.83959278 Ry Harris-Foulkes estimate = -15.83959294 Ry est. exchange err (dexx) = 0.00000245 Ry - averaged Fock potential = 2.15445496 Ry + Fock energy = -1.07735854 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 9.4 secs per-process dynamical memory: 28.2 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-08, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 3.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 1.847888 magnetization : 0.000000 -0.000000 0.000000 magnetization/charge: 0.000000 -0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 1.842880 magnetization : 0.000000 -0.000000 -0.000000 magnetization/charge: 0.000000 -0.000000 -0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== total cpu time spent up to now is 12.8 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 193 PWs) bands (ev): -6.9996 -6.9996 1.0735 1.0735 4.2259 4.2259 4.2259 4.2259 k = 0.2500 0.2500 0.7500 ( 192 PWs) bands (ev): -4.8838 -4.8838 -1.6440 -1.6440 1.4856 1.4856 2.7118 2.7118 k =-0.2500-0.2500-0.2500 ( 193 PWs) bands (ev): -6.9996 -6.9996 1.0735 1.0735 4.2259 4.2259 4.2259 4.2259 k =-0.2500-0.2500-0.7500 ( 192 PWs) bands (ev): -4.8838 -4.8838 -1.6440 -1.6440 1.4856 1.4856 2.7118 2.7118 highest occupied level (ev): 4.2259 ! total energy = -15.83959318 Ry Harris-Foulkes estimate = -15.83959319 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.00 0.00 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 1 iterations !! total energy = -15.83959327 Ry Harris-Foulkes estimate = -15.83959327 Ry est. exchange err (dexx) = 0.00000008 Ry - averaged Fock potential = 2.15475581 Ry + Fock energy = -1.07739736 Ry EXX self-consistency reached Writing output data file pwscf.save init_run : 0.09s CPU 0.06s WALL ( 1 calls) electrons : 43.15s CPU 11.15s WALL ( 4 calls) Called by init_run: wfcinit : 0.05s CPU 0.03s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 42.62s CPU 10.95s WALL ( 11 calls) sum_band : 0.32s CPU 0.08s WALL ( 11 calls) v_of_rho : 0.19s CPU 0.08s WALL ( 11 calls) mix_rho : 0.01s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 92 calls) cegterg : 42.55s CPU 10.93s WALL ( 44 calls) Called by sum_band: Called by *egterg: h_psi : 42.41s CPU 10.89s WALL ( 144 calls) g_psi : 0.01s CPU 0.00s WALL ( 96 calls) cdiaghg : 0.04s CPU 0.02s WALL ( 120 calls) Called by h_psi: h_psi:pot : 0.64s CPU 0.36s WALL ( 144 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 144 calls) vloc_psi : 0.63s CPU 0.35s WALL ( 144 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 144 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 144 calls) fft : 0.10s CPU 0.03s WALL ( 304 calls) fftw : 0.75s CPU 0.35s WALL ( 4892 calls) fftc : 41.48s CPU 10.35s WALL ( 88064 calls) fftcw : 0.87s CPU 0.23s WALL ( 3008 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.45s CPU 0.12s WALL ( 4 calls) vexx : 41.76s CPU 10.53s WALL ( 82 calls) exxenergy : 8.23s CPU 2.07s WALL ( 7 calls) PWSCF : 51.97s CPU 13.46s WALL This run was terminated on: 23:52:27 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=