Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:56:38 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 1 / 1 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Restart in Phonon calculation 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 Not done in this run Representation 2 2 modes -E G_12 P_3 To be done Representation 3 3 modes -T_1 G_25 P_5 Not done in this run Representation 4 3 modes -T_2 G_15 P_4 Not done in this run Representation 5 3 modes -T_2 G_15 P_4 Not done in this run Representation 6 3 modes -T_2 G_15 P_4 Not done in this run Compute atoms: 1, 2, 3, 4, PHONON : 9.70s CPU 9.79s WALL Representation # 2 modes # 2 3 Self-consistent Calculation iter # 2 total cpu time : 12.5 secs av.it.: 10.0 thresh= 1.472E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.563E-11 iter # 3 total cpu time : 15.1 secs av.it.: 10.0 thresh= 3.953E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.300E-13 iter # 4 total cpu time : 17.7 secs av.it.: 10.0 thresh= 3.606E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.271E-16 iter # 5 total cpu time : 20.3 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 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) = -0.000001 [THz] = -0.000029 [cm-1] freq ( 2) = -0.000001 [THz] = -0.000024 [cm-1] freq ( 3) = -0.000001 [THz] = -0.000020 [cm-1] freq ( 4) = -0.000001 [THz] = -0.000018 [cm-1] freq ( 5) = -0.000000 [THz] = -0.000016 [cm-1] freq ( 6) = -0.000000 [THz] = -0.000010 [cm-1] freq ( 7) = -0.000000 [THz] = -0.000006 [cm-1] freq ( 8) = -0.000000 [THz] = -0.000000 [cm-1] freq ( 9) = 0.000000 [THz] = 0.000010 [cm-1] freq ( 10) = 0.000000 [THz] = 0.000014 [cm-1] freq ( 11) = 0.000000 [THz] = 0.000016 [cm-1] freq ( 12) = 0.000001 [THz] = 0.000022 [cm-1] freq ( 13) = 0.000001 [THz] = 0.000023 [cm-1] freq ( 14) = 43.568837 [THz] = 1453.299978 [cm-1] freq ( 15) = 43.568837 [THz] = 1453.299978 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: freq ( 14 - 15) = 1453.3 [cm-1] --> E G_12 P_3 R PHONON : 20.48s CPU 20.85s WALL INITIALIZATION: phq_setup : 0.08s CPU 0.08s WALL ( 1 calls) phq_init : 8.47s CPU 8.54s WALL ( 1 calls) phq_init : 8.47s CPU 8.54s WALL ( 1 calls) set_drhoc : 2.32s CPU 2.32s WALL ( 1 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) drho : 1.76s CPU 1.82s WALL ( 1 calls) DYNAMICAL MATRIX: phqscf : 10.79s CPU 11.05s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 10.79s CPU 11.05s WALL ( 1 calls) solve_linter : 10.74s CPU 11.00s WALL ( 1 calls) drhodv : 0.04s CPU 0.04s WALL ( 1 calls) phqscf : 10.79s CPU 11.05s WALL ( 1 calls) solve_linter : 10.74s CPU 11.00s WALL ( 1 calls) solve_linter : 10.74s CPU 11.00s WALL ( 1 calls) ortho : 0.01s CPU 0.01s WALL ( 8 calls) cgsolve : 0.76s CPU 0.77s WALL ( 8 calls) incdrhoscf : 0.04s CPU 0.05s WALL ( 8 calls) addusddens : 2.22s CPU 2.25s WALL ( 10 calls) vpsifft : 0.04s CPU 0.04s WALL ( 8 calls) dv_of_drho : 0.36s CPU 0.37s WALL ( 8 calls) mix_pot : 0.13s CPU 0.24s WALL ( 4 calls) psymdvscf : 6.59s CPU 6.61s WALL ( 4 calls) newdq : 1.00s CPU 1.00s WALL ( 4 calls) adddvscf : 0.00s CPU 0.00s WALL ( 8 calls) drhodvus : 0.02s CPU 0.05s WALL ( 1 calls) cgsolve : 0.76s CPU 0.77s WALL ( 8 calls) ch_psi : 0.75s CPU 0.75s WALL ( 90 calls) ch_psi : 0.75s CPU 0.75s WALL ( 90 calls) h_psi : 0.62s CPU 0.62s WALL ( 90 calls) last : 0.09s CPU 0.09s WALL ( 90 calls) h_psi : 0.62s CPU 0.62s WALL ( 90 calls) add_vuspsi : 0.04s CPU 0.03s WALL ( 90 calls) incdrhoscf : 0.04s CPU 0.05s WALL ( 8 calls) addusdbec : 0.00s CPU 0.01s WALL ( 23 calls) drhodvus : 0.02s CPU 0.05s WALL ( 1 calls) General routines calbec : 0.09s CPU 0.09s WALL ( 223 calls) fft : 1.45s CPU 1.53s WALL ( 134 calls) ffts : 0.08s CPU 0.07s WALL ( 64 calls) fftw : 0.46s CPU 0.47s WALL ( 850 calls) davcio : 0.03s CPU 0.17s WALL ( 90 calls) write_rec : 0.02s CPU 0.06s WALL ( 5 calls) PHONON : 20.48s CPU 20.85s WALL This run was terminated on: 14:56:58 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=