Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:28:10 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 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Reading data from directory: /home/pietro/espresso-svn/tempdir/Si_pbe.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 75 22 845 845 140 Max 76 76 23 846 846 141 Sum 301 301 91 3383 3383 561 Calculation of q = 0.0000000 0.0000000 0.0000000 phonons of Si at Gamma bravais-lattice index = 2 lattice parameter (alat) = 10.3500 a.u. unit-cell volume = 277.1795 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 20.0000 Ry charge density cut-off = 80.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.35000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 217.0756 ( 846 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 2 cart. coord. in units 2pi/alat k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000 PseudoPot. # 1 for Si read from file: ./Si.rel-pbe-rrkj.UPF MD5 check sum: ca11b4d55ae68281b492616f935c6016 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1141 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 Mode symmetry, O_h (m-3m) point group: Electric field: Dielectric constant Born effective charges as d Force / d E Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2g G_25' G_5+ To be done Representation 2 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 0.8000 PHONON : 0.19s CPU 0.21s WALL Electric Fields Calculation iter # 1 total cpu time : 0.8 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.790E-07 iter # 2 total cpu time : 1.0 secs av.it.: 9.3 thresh= 6.921E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.014E-08 iter # 3 total cpu time : 1.3 secs av.it.: 9.3 thresh= 2.003E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.789E-09 iter # 4 total cpu time : 1.6 secs av.it.: 9.3 thresh= 6.156E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.385E-11 iter # 5 total cpu time : 1.9 secs av.it.: 9.3 thresh= 3.721E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.413E-14 iter # 6 total cpu time : 2.1 secs av.it.: 8.8 thresh= 1.553E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.437E-15 iter # 7 total cpu time : 2.4 secs av.it.: 9.3 thresh= 3.790E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.975E-18 End of electric fields calculation Dielectric constant in cartesian axis ( 23.239746952 0.000000000 0.000000000 ) ( 0.000000000 23.239746952 -0.000000000 ) ( 0.000000000 -0.000000000 23.239746952 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -1.07989 0.00000 0.00000 ) Ey ( 0.00000 -1.07989 -0.00000 ) Ez ( 0.00000 -0.00000 -1.07989 ) atom 2 Si Ex ( -1.07989 0.00000 0.00000 ) Ey ( 0.00000 -1.07989 -0.00000 ) Ez ( 0.00000 -0.00000 -1.07989 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 2.7 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-07 iter # 2 total cpu time : 3.0 secs av.it.: 9.8 thresh= 3.318E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.395E-09 iter # 3 total cpu time : 3.3 secs av.it.: 9.5 thresh= 4.894E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.570E-10 iter # 4 total cpu time : 3.6 secs av.it.: 8.8 thresh= 1.253E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.297E-14 iter # 5 total cpu time : 3.9 secs av.it.: 9.5 thresh= 2.073E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.672E-15 iter # 6 total cpu time : 4.2 secs av.it.: 9.5 thresh= 4.090E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.356E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 4.5 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.844E-08 iter # 2 total cpu time : 4.8 secs av.it.: 9.7 thresh= 2.801E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.738E-09 iter # 3 total cpu time : 5.1 secs av.it.: 9.5 thresh= 6.114E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.795E-10 iter # 4 total cpu time : 5.4 secs av.it.: 8.7 thresh= 1.340E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.406E-14 iter # 5 total cpu time : 5.7 secs av.it.: 9.3 thresh= 2.899E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.328E-15 iter # 6 total cpu time : 6.0 secs av.it.: 9.5 thresh= 3.645E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.275E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 23.239746952 0.000000000 0.000000000 ) ( 0.000000000 23.239746952 -0.000000000 ) ( 0.000000000 -0.000000000 23.239746952 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -1.07989 0.00000 0.00000 ) Ey ( 0.00000 -1.07989 -0.00000 ) Ez ( 0.00000 -0.00000 -1.07989 ) atom 2 Si Ex ( -1.07989 0.00000 0.00000 ) Ey ( 0.00000 -1.07989 -0.00000 ) Ez ( 0.00000 -0.00000 -1.07989 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.307301 [THz] = 10.250448 [cm-1] freq ( 2) = 0.307301 [THz] = 10.250448 [cm-1] freq ( 3) = 0.307301 [THz] = 10.250448 [cm-1] freq ( 4) = 15.082888 [THz] = 503.111001 [cm-1] freq ( 5) = 15.082888 [THz] = 503.111001 [cm-1] freq ( 6) = 15.082888 [THz] = 503.111001 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 10.3 [cm-1] --> T_1u G_15 G_4- I freq ( 4 - 6) = 503.1 [cm-1] --> T_2g G_25' G_5+ R PHONON : 5.28s CPU 6.00s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.03s CPU 0.03s WALL ( 1 calls) phq_init : 0.03s CPU 0.03s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.02s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 1.92s CPU 2.21s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.04s CPU 0.05s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 3.13s CPU 3.52s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 3.13s CPU 3.52s WALL ( 1 calls) solve_linter : 3.12s CPU 3.51s WALL ( 2 calls) drhodv : 0.00s CPU 0.01s WALL ( 2 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 3.13s CPU 3.52s WALL ( 1 calls) solve_linter : 3.12s CPU 3.51s WALL ( 2 calls) solve_linter : 3.12s CPU 3.51s WALL ( 2 calls) dvqpsi_us : 0.07s CPU 0.08s WALL ( 24 calls) ortho : 0.02s CPU 0.02s WALL ( 120 calls) cgsolve : 3.05s CPU 3.49s WALL ( 120 calls) incdrhoscf : 0.23s CPU 0.29s WALL ( 114 calls) vpsifft : 0.14s CPU 0.15s WALL ( 60 calls) dv_of_drho : 0.08s CPU 0.18s WALL ( 57 calls) mix_pot : 0.02s CPU 0.02s WALL ( 19 calls) psymdvscf : 0.96s CPU 1.00s WALL ( 12 calls) dvqpsi_us : 0.07s CPU 0.08s WALL ( 24 calls) dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 24 calls) cgsolve : 3.05s CPU 3.49s WALL ( 120 calls) ch_psi : 2.96s CPU 3.42s WALL ( 1235 calls) ch_psi : 2.96s CPU 3.42s WALL ( 1235 calls) h_psi : 2.74s CPU 3.12s WALL ( 1235 calls) last : 0.22s CPU 0.29s WALL ( 1235 calls) h_psi : 2.74s CPU 3.12s WALL ( 1235 calls) add_vuspsi : 0.09s CPU 0.10s WALL ( 1235 calls) incdrhoscf : 0.23s CPU 0.29s WALL ( 114 calls) General routines calbec : 0.21s CPU 0.25s WALL ( 2544 calls) fft : 0.08s CPU 0.17s WALL ( 644 calls) ffts : 0.00s CPU 0.00s WALL ( 36 calls) fftw : 2.72s CPU 3.10s WALL ( 43784 calls) davcio : 0.01s CPU 0.02s WALL ( 566 calls) write_rec : 0.02s CPU 0.04s WALL ( 21 calls) PHONON : 5.28s CPU 6.00s WALL This run was terminated on: 16:28:16 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=