Program PHONON v.6.0 (svn rev. 13239) starts on 11Jan2017 at 15: 6: 0 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 data from directory: /home/sponce/program/espresso/test-suite/..//tempdir/silicon.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 PZ NOGX NOGC ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 253 253 85 2733 2733 531 Calculation of q = 0.0000000 0.0000000 0.0000000 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 kinetic-energy cut-off = 18.0000 Ry charge density cut-off = 72.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 10.20000 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 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0800 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 = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) 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 PseudoPot. # 1 for Si read from file: ../../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 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 = 0.7000 PHONON : 0.40s CPU 0.18s WALL Electric Fields Calculation iter # 1 total cpu time : 1.8 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.876E-07 iter # 2 total cpu time : 2.6 secs av.it.: 9.3 thresh= 9.421E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.365E-08 iter # 3 total cpu time : 3.5 secs av.it.: 9.2 thresh= 1.834E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.539E-10 iter # 4 total cpu time : 4.2 secs av.it.: 9.3 thresh= 1.881E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.516E-12 iter # 5 total cpu time : 4.9 secs av.it.: 9.0 thresh= 1.231E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.883E-15 End of electric fields calculation Dielectric constant in cartesian axis ( 13.806375297 -0.000000000 0.000000000 ) ( -0.000000000 13.806375297 0.000000000 ) ( 0.000000000 0.000000000 13.806375297 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -0.07568 -0.00000 -0.00000 ) Ey ( -0.00000 -0.07568 -0.00000 ) Ez ( 0.00000 0.00000 -0.07568 ) atom 2 Si Ex ( -0.07568 -0.00000 -0.00000 ) Ey ( -0.00000 -0.07568 0.00000 ) Ez ( 0.00000 0.00000 -0.07568 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 5.6 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.896E-07 iter # 2 total cpu time : 6.3 secs av.it.: 9.7 thresh= 4.355E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.292E-09 iter # 3 total cpu time : 7.2 secs av.it.: 9.6 thresh= 5.737E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.331E-11 iter # 4 total cpu time : 8.2 secs av.it.: 8.8 thresh= 5.772E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.201E-14 iter # 5 total cpu time : 9.1 secs av.it.: 9.5 thresh= 1.789E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.143E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 9.6 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.333E-07 iter # 2 total cpu time : 10.4 secs av.it.: 9.4 thresh= 3.650E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.760E-09 iter # 3 total cpu time : 11.3 secs av.it.: 9.4 thresh= 6.899E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.397E-11 iter # 4 total cpu time : 12.0 secs av.it.: 9.3 thresh= 6.631E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.834E-14 iter # 5 total cpu time : 13.0 secs av.it.: 9.5 thresh= 3.136E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-15 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 ( 13.806375297 -0.000000000 0.000000000 ) ( -0.000000000 13.806375297 0.000000000 ) ( 0.000000000 0.000000000 13.806375297 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -0.07568 -0.00000 -0.00000 ) Ey ( -0.00000 -0.07568 -0.00000 ) Ez ( 0.00000 0.00000 -0.07568 ) atom 2 Si Ex ( -0.07568 -0.00000 -0.00000 ) Ey ( -0.00000 -0.07568 0.00000 ) Ez ( 0.00000 0.00000 -0.07568 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.098526 [THz] = 3.286472 [cm-1] freq ( 2) = 0.098526 [THz] = 3.286472 [cm-1] freq ( 3) = 0.098526 [THz] = 3.286472 [cm-1] freq ( 4) = 15.294129 [THz] = 510.157229 [cm-1] freq ( 5) = 15.294129 [THz] = 510.157229 [cm-1] freq ( 6) = 15.294129 [THz] = 510.157229 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 3.3 [cm-1] --> T_1u G_15 G_4- I freq ( 4 - 6) = 510.2 [cm-1] --> T_2g G_25' G_5+ R PHONON : 31.79s CPU 13.03s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.11s CPU 0.04s WALL ( 1 calls) phq_init : 0.11s CPU 0.04s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.02s CPU 0.01s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 11.60s CPU 4.76s WALL ( 1 calls) dielec : 0.01s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.40s CPU 0.15s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.06s CPU 0.02s WALL ( 1 calls) phqscf : 19.36s CPU 7.93s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.00s WALL ( 1 calls) phqscf : 19.36s CPU 7.93s WALL ( 1 calls) solve_linter : 19.31s CPU 7.92s WALL ( 2 calls) drhodv : 0.04s CPU 0.01s WALL ( 2 calls) dynmat0 : 0.06s CPU 0.02s WALL ( 1 calls) dynmat_us : 0.04s CPU 0.01s WALL ( 1 calls) d2ionq : 0.02s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.04s CPU 0.01s WALL ( 1 calls) phqscf : 19.36s CPU 7.93s WALL ( 1 calls) solve_linter : 19.31s CPU 7.92s WALL ( 2 calls) solve_linter : 19.31s CPU 7.92s WALL ( 2 calls) dvqpsi_us : 0.82s CPU 0.30s WALL ( 120 calls) ortho : 0.02s CPU 0.01s WALL ( 480 calls) cgsolve : 25.04s CPU 10.38s WALL ( 480 calls) incdrhoscf : 2.10s CPU 0.80s WALL ( 450 calls) vpsifft : 1.12s CPU 0.42s WALL ( 240 calls) dv_of_drho : 0.14s CPU 0.06s WALL ( 45 calls) mix_pot : 0.03s CPU 0.02s WALL ( 15 calls) psymdvscf : 1.05s CPU 0.41s WALL ( 10 calls) dvqpsi_us : 0.82s CPU 0.30s WALL ( 120 calls) dvqpsi_us_on : 0.11s CPU 0.04s WALL ( 120 calls) cgsolve : 25.04s CPU 10.38s WALL ( 480 calls) ch_psi : 21.40s CPU 8.46s WALL ( 5023 calls) ch_psi : 21.40s CPU 8.46s WALL ( 5023 calls) h_psi : 20.50s CPU 8.09s WALL ( 5023 calls) last : 0.61s CPU 0.25s WALL ( 5023 calls) h_psi : 20.50s CPU 8.09s WALL ( 5023 calls) add_vuspsi : 0.18s CPU 0.08s WALL ( 5023 calls) incdrhoscf : 2.10s CPU 0.80s WALL ( 450 calls) General routines calbec : 0.38s CPU 0.16s WALL ( 10416 calls) fft : 0.10s CPU 0.05s WALL ( 139 calls) ffts : 0.12s CPU 0.04s WALL ( 132 calls) fftw : 22.75s CPU 8.87s WALL ( 43902 calls) davcio : 0.06s CPU 0.03s WALL ( 1878 calls) write_rec : 0.05s CPU 0.02s WALL ( 17 calls) PHONON : 31.79s CPU 13.03s WALL This run was terminated on: 15: 6:13 11Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=