Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:59:59 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/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 file H.pz-vbc.UPF: wavefunction(s) 1S renormalized file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 446 446 109 14262 14262 1779 Max 448 448 110 14264 14264 1784 Sum 1789 1789 437 57051 57051 7123 negative rho (up, down): 7.905E-03 0.000E+00 Calculation of q = 0.0000000 0.0000000 0.0000000 vibrations of ch4 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 = 100.0000 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 1.0000 tau( 1) = ( 0.08073 0.08073 0.08073 ) 2 H 1.0000 tau( 2) = ( -0.08073 -0.08073 0.08073 ) 3 H 1.0000 tau( 3) = ( 0.08073 -0.08073 -0.08073 ) 4 H 1.0000 tau( 4) = ( -0.08073 0.08073 -0.08073 ) 5 C 12.0000 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 = 569.9317 ( 14263 G-vectors) FFT 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: ./H.pz-vbc.UPF MD5 check sum: 90becb985b714f09656c73597998d266 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: PseudoPot. # 2 for C read from file: ./C.pz-rrkjus.UPF MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 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: k=gamma and q=gamma tricks are used Electric field: Dielectric constant and polarizability Born effective charges in two ways Atomic displacements: There are 15 irreducible representations Representation 1 1 modes -A To be done Representation 2 1 modes -A To be done Representation 3 1 modes -A To be done Representation 4 1 modes - Calculated using symmetry Representation 5 1 modes - Calculated using symmetry Representation 6 1 modes - Calculated using symmetry Representation 7 1 modes - Calculated using symmetry Representation 8 1 modes - Calculated using symmetry Representation 9 1 modes - Calculated using symmetry Representation 10 1 modes - Calculated using symmetry Representation 11 1 modes - Calculated using symmetry Representation 12 1 modes - Calculated using symmetry Representation 13 1 modes - Calculated using asr Representation 14 1 modes - Calculated using asr Representation 15 1 modes - Calculated using asr Alpha used in Ewald sum = 1.0000 PHONON : 1.66s CPU 1.80s WALL Electric Fields Calculation iter # 1 total cpu time : 2.4 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.130E-08 iter # 2 total cpu time : 2.8 secs av.it.: 11.3 thresh= 2.265E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.040E-09 iter # 3 total cpu time : 3.1 secs av.it.: 11.0 thresh= 6.356E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-10 iter # 4 total cpu time : 3.4 secs av.it.: 11.0 thresh= 1.666E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.181E-12 iter # 5 total cpu time : 3.8 secs av.it.: 11.0 thresh= 1.087E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.612E-13 iter # 6 total cpu time : 4.1 secs av.it.: 10.3 thresh= 5.111E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.894E-15 iter # 7 total cpu time : 4.5 secs av.it.: 11.0 thresh= 4.352E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.618E-17 iter # 8 total cpu time : 4.8 secs av.it.: 10.3 thresh= 8.135E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.945E-19 End of electric fields calculation Dielectric constant in cartesian axis ( 1.071770080 0.000000000 0.000000000 ) ( 0.000000000 1.071770080 0.000000000 ) ( 0.000000000 0.000000000 1.071770080 ) Polarizability (a.u.)^3 Polarizability (A^3) 18.83 0.00 0.00 2.7896 0.0000 0.0000 0.00 18.83 0.00 0.0000 2.7896 0.0000 0.00 0.00 18.83 0.0000 0.0000 2.7896 Effective charges (d Force / dE) in cartesian axis atom 1 H Ex ( 0.03178 -0.05947 -0.05947 ) Ey ( -0.05947 0.03178 -0.05947 ) Ez ( -0.05947 -0.05947 0.03178 ) atom 2 H Ex ( 0.03178 -0.05947 0.05947 ) Ey ( -0.05947 0.03178 0.05947 ) Ez ( 0.05947 0.05947 0.03178 ) atom 3 H Ex ( 0.03178 0.05947 0.05947 ) Ey ( 0.05947 0.03178 -0.05947 ) Ez ( 0.05947 -0.05947 0.03178 ) atom 4 H Ex ( 0.03178 0.05947 -0.05947 ) Ey ( 0.05947 0.03178 0.05947 ) Ez ( -0.05947 0.05947 0.03178 ) atom 5 C Ex ( -0.02678 0.00000 0.00000 ) Ey ( 0.00000 -0.02678 0.00000 ) Ez ( 0.00000 0.00000 -0.02678 ) Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 5.5 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.405E-08 iter # 2 total cpu time : 5.6 secs av.it.: 11.0 thresh= 1.185E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.561E-09 iter # 3 total cpu time : 5.8 secs av.it.: 9.0 thresh= 8.100E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.597E-11 iter # 4 total cpu time : 5.9 secs av.it.: 11.0 thresh= 8.716E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.008E-11 iter # 5 total cpu time : 6.0 secs av.it.: 10.0 thresh= 3.176E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.307E-13 iter # 6 total cpu time : 6.1 secs av.it.: 10.0 thresh= 7.941E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.034E-14 iter # 7 total cpu time : 6.3 secs av.it.: 10.0 thresh= 1.017E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.580E-17 iter # 8 total cpu time : 6.4 secs av.it.: 10.0 thresh= 9.263E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.834E-18 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 6.5 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.401E-08 iter # 2 total cpu time : 6.6 secs av.it.: 11.0 thresh= 1.184E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.512E-09 iter # 3 total cpu time : 6.7 secs av.it.: 9.0 thresh= 8.069E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.394E-11 iter # 4 total cpu time : 6.9 secs av.it.: 11.0 thresh= 8.599E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.872E-12 iter # 5 total cpu time : 7.0 secs av.it.: 10.0 thresh= 3.142E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.608E-13 iter # 6 total cpu time : 7.1 secs av.it.: 9.0 thresh= 8.129E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.409E-15 iter # 7 total cpu time : 7.2 secs av.it.: 9.0 thresh= 9.700E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.544E-17 iter # 8 total cpu time : 7.3 secs av.it.: 10.0 thresh= 8.686E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.937E-18 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 7.5 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.398E-08 iter # 2 total cpu time : 7.6 secs av.it.: 11.0 thresh= 1.182E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.483E-09 iter # 3 total cpu time : 7.7 secs av.it.: 9.0 thresh= 8.052E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.305E-11 iter # 4 total cpu time : 7.8 secs av.it.: 11.0 thresh= 8.547E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.530E-12 iter # 5 total cpu time : 8.0 secs av.it.: 10.0 thresh= 3.087E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.508E-13 iter # 6 total cpu time : 8.1 secs av.it.: 10.0 thresh= 8.067E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.732E-15 iter # 7 total cpu time : 8.2 secs av.it.: 10.0 thresh= 9.345E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.930E-17 iter # 8 total cpu time : 8.3 secs av.it.: 10.0 thresh= 8.325E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.968E-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 Dielectric constant in cartesian axis ( 1.071770080 0.000000000 0.000000000 ) ( 0.000000000 1.071770080 0.000000000 ) ( 0.000000000 0.000000000 1.071770080 ) Polarizability (a.u.)^3 Polarizability (A^3) 18.83 0.00 0.00 2.7896 0.0000 0.0000 0.00 18.83 0.00 0.0000 2.7896 0.0000 0.00 0.00 18.83 0.0000 0.0000 2.7896 Effective charges (d Force / dE) in cartesian axis atom 1 H Ex ( 0.03178 -0.05947 -0.05947 ) Ey ( -0.05947 0.03178 -0.05947 ) Ez ( -0.05947 -0.05947 0.03178 ) atom 2 H Ex ( 0.03178 -0.05947 0.05947 ) Ey ( -0.05947 0.03178 0.05947 ) Ez ( 0.05947 0.05947 0.03178 ) atom 3 H Ex ( 0.03178 0.05947 0.05947 ) Ey ( 0.05947 0.03178 -0.05947 ) Ez ( 0.05947 -0.05947 0.03178 ) atom 4 H Ex ( 0.03178 0.05947 -0.05947 ) Ey ( 0.05947 0.03178 0.05947 ) Ez ( -0.05947 0.05947 0.03178 ) atom 5 C Ex ( -0.02678 0.00000 0.00000 ) Ey ( 0.00000 -0.02678 0.00000 ) Ez ( 0.00000 0.00000 -0.02678 ) Effective charges (d P / du) in cartesian axis atom 1 H Px ( 0.03179 -0.05947 -0.05947 ) Py ( -0.05947 0.03179 -0.05947 ) Pz ( -0.05947 -0.05947 0.03179 ) atom 2 H Px ( 0.03179 -0.05947 0.05947 ) Py ( -0.05947 0.03179 0.05947 ) Pz ( 0.05947 0.05947 0.03179 ) atom 3 H Px ( 0.03179 0.05947 0.05947 ) Py ( 0.05947 0.03179 -0.05947 ) Pz ( 0.05947 -0.05947 0.03179 ) atom 4 H Px ( 0.03179 0.05947 -0.05947 ) Py ( 0.05947 0.03179 0.05947 ) Pz ( -0.05947 0.05947 0.03179 ) atom 5 C Px ( -0.12715 -0.00000 -0.00000 ) Py ( -0.00000 -0.12715 -0.00000 ) Pz ( -0.00000 -0.00000 -0.12715 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -0.007224 [THz] = -0.240976 [cm-1] freq ( 2) = -0.007218 [THz] = -0.240770 [cm-1] freq ( 3) = -0.007151 [THz] = -0.238536 [cm-1] freq ( 4) = 1.126378 [THz] = 37.571917 [cm-1] freq ( 5) = 1.126413 [THz] = 37.573089 [cm-1] freq ( 6) = 1.126575 [THz] = 37.578489 [cm-1] freq ( 7) = 36.536457 [THz] = 1218.725009 [cm-1] freq ( 8) = 36.536460 [THz] = 1218.725111 [cm-1] freq ( 9) = 36.536462 [THz] = 1218.725182 [cm-1] freq ( 10) = 43.474670 [THz] = 1450.158907 [cm-1] freq ( 11) = 43.474688 [THz] = 1450.159507 [cm-1] freq ( 12) = 87.787173 [THz] = 2928.264880 [cm-1] freq ( 13) = 91.590926 [THz] = 3055.144452 [cm-1] freq ( 14) = 91.590931 [THz] = 3055.144618 [cm-1] freq ( 15) = 91.590936 [THz] = 3055.144768 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: freq ( 1 - 1) = -0.2 [cm-1] --> ? freq ( 2 - 2) = -0.2 [cm-1] --> ? freq ( 3 - 3) = -0.2 [cm-1] --> ? freq ( 4 - 4) = 37.6 [cm-1] --> ? freq ( 5 - 5) = 37.6 [cm-1] --> ? freq ( 6 - 6) = 37.6 [cm-1] --> ? freq ( 7 - 9) = 1218.7 [cm-1] --> T_2 G_15 P_4 I+R freq ( 10 - 11) = 1450.2 [cm-1] --> E G_12 P_3 R freq ( 12 - 12) = 2928.3 [cm-1] --> A_1 G_1 P_1 R freq ( 13 - 15) = 3055.1 [cm-1] --> T_2 G_15 P_4 I+R PHONON : 7.67s CPU 8.40s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.02s WALL ( 1 calls) phq_init : 1.30s CPU 1.35s WALL ( 1 calls) phq_init : 1.30s CPU 1.35s WALL ( 1 calls) init_vloc : 0.02s CPU 0.02s WALL ( 1 calls) init_us_1 : 0.12s CPU 0.15s WALL ( 1 calls) newd : 0.01s CPU 0.02s WALL ( 1 calls) dvanqq : 0.34s CPU 0.35s WALL ( 1 calls) drho : 0.34s CPU 0.36s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 2.73s CPU 2.98s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.60s CPU 0.64s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.11s CPU 0.12s WALL ( 1 calls) phqscf : 2.67s CPU 2.95s WALL ( 1 calls) dynmatrix : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 2.67s CPU 2.95s WALL ( 1 calls) solve_linter : 2.58s CPU 2.84s WALL ( 3 calls) drhodv : 0.05s CPU 0.06s WALL ( 3 calls) add_zstar_ue : 0.01s CPU 0.00s WALL ( 3 calls) add_zstar_us : 0.02s CPU 0.03s WALL ( 3 calls) dynmat0 : 0.11s CPU 0.12s WALL ( 1 calls) dynmat_us : 0.05s CPU 0.06s WALL ( 1 calls) d2ionq : 0.06s CPU 0.06s WALL ( 1 calls) dynmat_us : 0.05s CPU 0.06s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 2.67s CPU 2.95s WALL ( 1 calls) solve_linter : 2.58s CPU 2.84s WALL ( 3 calls) solve_linter : 2.58s CPU 2.84s WALL ( 3 calls) dvqpsi_us : 0.10s CPU 0.11s WALL ( 18 calls) ortho : 0.03s CPU 0.03s WALL ( 51 calls) cgsolve : 3.14s CPU 3.40s WALL ( 51 calls) incdrhoscf : 0.26s CPU 0.28s WALL ( 51 calls) addusddens : 0.64s CPU 0.68s WALL ( 39 calls) vpsifft : 0.10s CPU 0.09s WALL ( 21 calls) dv_of_drho : 0.16s CPU 0.17s WALL ( 51 calls) mix_pot : 0.12s CPU 0.22s WALL ( 32 calls) newdq : 0.73s CPU 0.77s WALL ( 32 calls) adddvscf : 0.00s CPU 0.01s WALL ( 42 calls) drhodvus : 0.01s CPU 0.01s WALL ( 3 calls) dvqpsi_us : 0.10s CPU 0.11s WALL ( 18 calls) dvqpsi_us_on : 0.00s CPU 0.01s WALL ( 18 calls) cgsolve : 3.14s CPU 3.40s WALL ( 51 calls) ch_psi : 2.98s CPU 3.25s WALL ( 601 calls) ch_psi : 2.98s CPU 3.25s WALL ( 601 calls) h_psi : 2.51s CPU 2.72s WALL ( 601 calls) last : 0.36s CPU 0.40s WALL ( 601 calls) h_psi : 2.51s CPU 2.72s WALL ( 601 calls) add_vuspsi : 0.07s CPU 0.10s WALL ( 601 calls) incdrhoscf : 0.26s CPU 0.28s WALL ( 51 calls) addusdbec : 0.01s CPU 0.02s WALL ( 66 calls) drhodvus : 0.01s CPU 0.01s WALL ( 3 calls) General routines calbec : 0.38s CPU 0.39s WALL ( 1779 calls) fft : 0.24s CPU 0.29s WALL ( 273 calls) ffts : 0.07s CPU 0.07s WALL ( 78 calls) fftw : 2.50s CPU 2.69s WALL ( 5386 calls) davcio : 0.05s CPU 0.12s WALL ( 680 calls) write_rec : 0.04s CPU 0.07s WALL ( 35 calls) PHONON : 7.67s CPU 8.40s WALL This run was terminated on: 11: 0: 7 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=