Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:53:27 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 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Reading data from directory: /home/pietro/espresso-svn/tempdir/ch4.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 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 2692 894 218 148229 28525 3560 Max 2693 895 219 148230 28526 3563 Sum 5385 1789 437 296459 57051 7123 negative rho (up, down): 3.527E-05 0.000E+00 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 kinetic-energy cut-off = 25.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 4.0E-17 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 15.00000 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) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 H 1.0079 tau( 1) = ( 0.08073 0.08073 0.08073 ) 2 H 1.0079 tau( 2) = ( -0.08073 -0.08073 0.08073 ) 3 H 1.0079 tau( 3) = ( 0.08073 -0.08073 -0.08073 ) 4 H 1.0079 tau( 4) = ( -0.08073 0.08073 -0.08073 ) 5 C 12.0107 tau( 5) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 1709.7950 ( 148230 G-vectors) FFT grid: ( 90, 90, 90) G cutoff = 569.9317 ( 28525 G-vectors) smooth grid: ( 48, 48, 48) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 PseudoPot. # 1 for H read from file: /home/pietro/espresso-svn/pseudo/H.pz-kjpaw.UPF MD5 check sum: cc591b1df2b23d1817e99afd75b23f5a Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/pietro/espresso-svn/pseudo/C.pz-kjpaw.UPF MD5 check sum: 414e6e825ae75add557e798061b49a04 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, T_d (-43m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 G_1 P_1 To be done Representation 2 2 modes -E G_12 P_3 To be done Representation 3 3 modes -T_1 G_25 P_5 To be done Representation 4 3 modes -T_2 G_15 P_4 To be done Representation 5 3 modes -T_2 G_15 P_4 To be done Representation 6 3 modes -T_2 G_15 P_4 To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 3.527E-05 0.000E+00 PHONON : 18.68s CPU 18.79s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 20.3 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.420E-08 iter # 2 total cpu time : 21.9 secs av.it.: 10.0 thresh= 1.192E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.660E-09 iter # 3 total cpu time : 23.4 secs av.it.: 10.0 thresh= 9.829E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.924E-11 iter # 4 total cpu time : 25.0 secs av.it.: 9.0 thresh= 5.407E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.424E-12 iter # 5 total cpu time : 26.6 secs av.it.: 9.0 thresh= 2.535E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.600E-14 iter # 6 total cpu time : 28.2 secs av.it.: 10.0 thresh= 1.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.081E-17 iter # 7 total cpu time : 29.7 secs av.it.: 10.0 thresh= 8.415E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.222E-19 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 32.5 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.167E-10 iter # 2 total cpu time : 35.1 secs av.it.: 10.0 thresh= 1.472E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.563E-11 iter # 3 total cpu time : 37.7 secs av.it.: 10.0 thresh= 3.953E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.300E-13 iter # 4 total cpu time : 40.4 secs av.it.: 10.0 thresh= 3.606E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.271E-16 iter # 5 total cpu time : 42.9 secs av.it.: 10.0 thresh= 2.876E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.971E-17 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 46.8 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.205E-11 iter # 2 total cpu time : 50.3 secs av.it.: 10.0 thresh= 7.215E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.091E-12 iter # 3 total cpu time : 53.9 secs av.it.: 11.0 thresh= 2.256E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.696E-15 iter # 4 total cpu time : 57.4 secs av.it.: 11.0 thresh= 5.192E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.517E-16 iter # 5 total cpu time : 60.9 secs av.it.: 11.0 thresh= 1.231E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.270E-19 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 7 8 9 Self-consistent Calculation iter # 1 total cpu time : 64.9 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10 iter # 2 total cpu time : 68.5 secs av.it.: 13.0 thresh= 1.143E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.580E-12 iter # 3 total cpu time : 72.1 secs av.it.: 12.0 thresh= 2.753E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.821E-13 iter # 4 total cpu time : 75.7 secs av.it.: 12.3 thresh= 4.267E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.993E-15 iter # 5 total cpu time : 79.5 secs av.it.: 12.0 thresh= 8.940E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.244E-16 iter # 6 total cpu time : 82.9 secs av.it.: 11.0 thresh= 1.116E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.711E-18 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 10 11 12 Self-consistent Calculation iter # 1 total cpu time : 87.1 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.066E-08 iter # 2 total cpu time : 90.6 secs av.it.: 11.0 thresh= 1.437E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.938E-09 iter # 3 total cpu time : 94.2 secs av.it.: 11.0 thresh= 4.403E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.427E-11 iter # 4 total cpu time : 97.8 secs av.it.: 11.0 thresh= 9.180E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.524E-14 iter # 5 total cpu time : 101.5 secs av.it.: 11.0 thresh= 2.350E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.071E-15 iter # 6 total cpu time : 105.0 secs av.it.: 11.0 thresh= 3.272E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.595E-18 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 13 14 15 Self-consistent Calculation iter # 1 total cpu time : 109.1 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.697E-10 iter # 2 total cpu time : 112.7 secs av.it.: 12.0 thresh= 1.642E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.834E-11 iter # 3 total cpu time : 116.5 secs av.it.: 12.0 thresh= 4.282E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.731E-13 iter # 4 total cpu time : 120.1 secs av.it.: 12.0 thresh= 9.864E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.116E-15 iter # 5 total cpu time : 123.7 secs av.it.: 12.0 thresh= 5.582E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.302E-16 iter # 6 total cpu time : 127.4 secs av.it.: 12.0 thresh= 1.141E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.725E-18 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 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -1.467260 [THz] = -48.942527 [cm-1] freq ( 2) = -1.467260 [THz] = -48.942527 [cm-1] freq ( 3) = -1.467260 [THz] = -48.942527 [cm-1] freq ( 4) = 0.388520 [THz] = 12.959640 [cm-1] freq ( 5) = 0.388520 [THz] = 12.959640 [cm-1] freq ( 6) = 0.388520 [THz] = 12.959640 [cm-1] freq ( 7) = 36.653664 [THz] = 1222.634616 [cm-1] freq ( 8) = 36.653664 [THz] = 1222.634616 [cm-1] freq ( 9) = 36.653664 [THz] = 1222.634616 [cm-1] freq ( 10) = 43.568837 [THz] = 1453.299978 [cm-1] freq ( 11) = 43.568837 [THz] = 1453.299978 [cm-1] freq ( 12) = 88.949635 [THz] = 2967.040438 [cm-1] freq ( 13) = 92.668163 [THz] = 3091.077195 [cm-1] freq ( 14) = 92.668163 [THz] = 3091.077195 [cm-1] freq ( 15) = 92.668163 [THz] = 3091.077195 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: freq ( 1 - 3) = -48.9 [cm-1] --> T_1 G_25 P_5 freq ( 4 - 6) = 13.0 [cm-1] --> T_2 G_15 P_4 I+R freq ( 7 - 9) = 1222.6 [cm-1] --> T_2 G_15 P_4 I+R freq ( 10 - 11) = 1453.3 [cm-1] --> E G_12 P_3 R freq ( 12 - 12) = 2967.0 [cm-1] --> A_1 G_1 P_1 R freq ( 13 - 15) = 3091.1 [cm-1] --> T_2 G_15 P_4 I+R PHONON : 2m 5.68s CPU 2m 8.22s WALL INITIALIZATION: phq_setup : 0.08s CPU 0.08s WALL ( 1 calls) phq_init : 17.45s CPU 17.53s WALL ( 1 calls) phq_init : 17.45s CPU 17.53s WALL ( 1 calls) set_drhoc : 6.94s CPU 6.94s WALL ( 3 calls) init_vloc : 0.09s CPU 0.09s WALL ( 1 calls) init_us_1 : 0.36s CPU 0.36s WALL ( 1 calls) newd : 0.17s CPU 0.17s WALL ( 1 calls) dvanqq : 3.44s CPU 3.44s WALL ( 1 calls) drho : 1.76s CPU 1.83s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 5.66s CPU 5.67s WALL ( 1 calls) phqscf : 106.99s CPU 109.41s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 106.99s CPU 109.41s WALL ( 1 calls) solve_linter : 106.74s CPU 109.07s WALL ( 6 calls) drhodv : 0.25s CPU 0.24s WALL ( 6 calls) dynmat0 : 5.66s CPU 5.67s WALL ( 1 calls) dynmat_us : 0.42s CPU 0.43s WALL ( 1 calls) d2ionq : 0.48s CPU 0.48s WALL ( 1 calls) dynmatcc : 4.76s CPU 4.76s WALL ( 1 calls) dynmat_us : 0.42s CPU 0.43s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 106.99s CPU 109.41s WALL ( 1 calls) solve_linter : 106.74s CPU 109.07s WALL ( 6 calls) solve_linter : 106.74s CPU 109.07s WALL ( 6 calls) dvqpsi_us : 0.12s CPU 0.12s WALL ( 15 calls) ortho : 0.10s CPU 0.09s WALL ( 86 calls) cgsolve : 8.42s CPU 8.48s WALL ( 86 calls) incdrhoscf : 0.46s CPU 0.49s WALL ( 86 calls) addusddens : 9.10s CPU 9.25s WALL ( 41 calls) vpsifft : 0.33s CPU 0.35s WALL ( 71 calls) dv_of_drho : 4.01s CPU 4.00s WALL ( 86 calls) mix_pot : 1.46s CPU 2.67s WALL ( 35 calls) psymdvscf : 64.04s CPU 64.12s WALL ( 35 calls) newdq : 10.75s CPU 10.80s WALL ( 35 calls) adddvscf : 0.03s CPU 0.03s WALL ( 71 calls) drhodvus : 0.19s CPU 0.33s WALL ( 6 calls) dvqpsi_us : 0.12s CPU 0.12s WALL ( 15 calls) dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 15 calls) cgsolve : 8.42s CPU 8.48s WALL ( 86 calls) ch_psi : 8.19s CPU 8.22s WALL ( 977 calls) ch_psi : 8.19s CPU 8.22s WALL ( 977 calls) h_psi : 6.77s CPU 6.83s WALL ( 977 calls) last : 1.01s CPU 1.00s WALL ( 977 calls) h_psi : 6.77s CPU 6.83s WALL ( 977 calls) add_vuspsi : 0.40s CPU 0.34s WALL ( 977 calls) incdrhoscf : 0.46s CPU 0.49s WALL ( 86 calls) addusdbec : 0.04s CPU 0.05s WALL ( 101 calls) drhodvus : 0.19s CPU 0.33s WALL ( 6 calls) General routines calbec : 0.96s CPU 0.94s WALL ( 2211 calls) fft : 10.97s CPU 11.06s WALL ( 967 calls) ffts : 0.26s CPU 0.29s WALL ( 308 calls) fftw : 4.75s CPU 4.82s WALL ( 8644 calls) davcio : 0.29s CPU 1.40s WALL ( 666 calls) write_rec : 0.04s CPU 0.65s WALL ( 41 calls) PHONON : 2m 5.68s CPU 2m 8.22s WALL This run was terminated on: 14:55:35 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=