Program PWSCF v.6.0 (svn rev. 13237) starts on 10Jan2017 at 16:32:32 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 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 235 235 85 2277 2277 531 Title: TDDFPT-EELS Example Si (NC PP) bravais-lattice index = 2 lattice parameter (alat) = 10.2630 a.u. unit-cell volume = 270.2521 (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 = 16.0000 Ry charge density cutoff = 64.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 10.263048 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: ./Si.pz-vbc.UPF MD5 check sum: c7253077ba58528355163ec29b6b8d4c 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 28.08000 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= 6 cart. coord. in units 2pi/alat k( 1) = ( -0.1666667 0.1666667 0.1666667), wk = 0.1481481 k( 2) = ( 0.5000000 -0.5000000 0.8333333), wk = 0.4444444 k( 3) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.4444444 k( 4) = ( -0.1666667 -1.1666667 0.1666667), wk = 0.4444444 k( 5) = ( -0.5000000 -0.8333333 -0.1666667), wk = 0.4444444 k( 6) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0740741 Dense grid: 2277 G-vectors FFT dimensions: ( 20, 20, 20) Estimated max dynamical RAM per process > 1.70MB 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 per-process dynamical memory: 10.8 Mb Self-consistent Calculation iteration # 1 ecut= 16.00 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 = 7.53E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -15.83439599 Ry Harris-Foulkes estimate = -15.85452349 Ry estimated scf accuracy < 0.05977403 Ry iteration # 2 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -15.83728935 Ry Harris-Foulkes estimate = -15.83760665 Ry estimated scf accuracy < 0.00215798 Ry iteration # 3 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 2.5 total cpu time spent up to now is 0.1 secs total energy = -15.83768963 Ry Harris-Foulkes estimate = -15.83771840 Ry estimated scf accuracy < 0.00006534 Ry iteration # 4 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-07, avg # of iterations = 2.3 total cpu time spent up to now is 0.1 secs total energy = -15.83770515 Ry Harris-Foulkes estimate = -15.83770771 Ry estimated scf accuracy < 0.00000576 Ry iteration # 5 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -15.83770599 Ry Harris-Foulkes estimate = -15.83770602 Ry estimated scf accuracy < 0.00000005 Ry iteration # 6 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-10, avg # of iterations = 3.0 total cpu time spent up to now is 0.2 secs total energy = -15.83770602 Ry Harris-Foulkes estimate = -15.83770602 Ry estimated scf accuracy < 9.5E-10 Ry iteration # 7 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 2.5 total cpu time spent up to now is 0.2 secs End of self-consistent calculation k =-0.1667 0.1667 0.1667 ( 295 PWs) bands (ev): -5.5000 3.6872 5.6150 5.6150 k = 0.5000-0.5000 0.8333 ( 295 PWs) bands (ev): -3.7489 0.0654 3.0016 4.7602 k = 0.1667-0.1667 0.5000 ( 294 PWs) bands (ev): -4.5613 1.6455 4.0639 4.3088 k =-0.1667-1.1667 0.1667 ( 290 PWs) bands (ev): -2.7894 -0.4621 2.4051 3.4960 k =-0.5000-0.8333-0.1667 ( 286 PWs) bands (ev): -2.5745 -0.7519 2.0277 3.2815 k = 0.5000-0.5000-0.5000 ( 272 PWs) bands (ev): -3.5083 -0.9101 4.8631 4.8631 highest occupied level (ev): 5.6150 ! total energy = -15.83770602 Ry Harris-Foulkes estimate = -15.83770602 Ry estimated scf accuracy < 2.7E-12 Ry The total energy is the sum of the following terms: one-electron contribution = 4.65945393 Ry hartree contribution = 1.09318458 Ry xc contribution = -4.79440462 Ry ewald contribution = -16.79593991 Ry convergence has been achieved in 7 iterations Writing output data file Si.save init_run : 0.04s CPU 0.04s WALL ( 1 calls) electrons : 0.11s CPU 0.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.08s CPU 0.08s WALL ( 8 calls) sum_band : 0.02s CPU 0.02s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 102 calls) cegterg : 0.08s CPU 0.08s WALL ( 48 calls) Called by sum_band: Called by *egterg: h_psi : 0.07s CPU 0.07s WALL ( 152 calls) g_psi : 0.00s CPU 0.00s WALL ( 98 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 140 calls) Called by h_psi: h_psi:pot : 0.07s CPU 0.07s WALL ( 152 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 152 calls) vloc_psi : 0.06s CPU 0.06s WALL ( 152 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 152 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 152 calls) fft : 0.00s CPU 0.00s WALL ( 33 calls) fftw : 0.06s CPU 0.06s WALL ( 1332 calls) davcio : 0.00s CPU 0.00s WALL ( 6 calls) Parallel routines fft_scatter : 0.01s CPU 0.01s WALL ( 1365 calls) PWSCF : 0.21s CPU 0.21s WALL This run was terminated on: 16:32:32 10Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=