Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:57:37 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 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 342 342 86 9600 9600 1200 Max 343 343 88 9601 9601 1201 Sum 1369 1369 349 38401 38401 4801 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 1 lattice parameter (alat) = 10.3935 a.u. unit-cell volume = 1122.7530 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 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)= 10.39349 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 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 H 1.0079 tau( 2) = ( 0.11520 0.11520 0.11520 ) 3 H 1.0079 tau( 3) = ( 0.11520 -0.11520 -0.11520 ) 4 H 1.0079 tau( 4) = ( -0.11520 -0.11520 0.11520 ) 5 H 1.0079 tau( 5) = ( -0.11520 0.11520 -0.11520 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 437.8074 ( 9600 G-vectors) FFT grid: ( 45, 45, 45) 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 C read from file: ./C.pz-vbc.UPF MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 269 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 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: Mode symmetry, T_d (-43m) point group: k=gamma and q=gamma tricks are used Electric field: Dielectric constant and polarizability Born effective charges as d Force / d E Frequency Dependent Polarizability at (Ry) 1.5000i 0.0000i 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 -A To be done Representation 5 1 modes -A To be done Representation 6 1 modes -A To be done 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 symmetry Representation 14 1 modes - Calculated using symmetry Representation 15 1 modes - Calculated using symmetry PHONON : 0.24s CPU 0.29s WALL Frequency Dependent Polarizability Calculation iter # 1 total cpu time : 1.6 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.812E-09 iter # 2 total cpu time : 4.5 secs av.it.: 24.7 thresh= 6.937E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.099E-11 iter # 3 total cpu time : 7.3 secs av.it.: 24.0 thresh= 4.581E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.526E-12 iter # 4 total cpu time : 10.1 secs av.it.: 23.0 thresh= 1.235E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.841E-14 iter # 5 total cpu time : 12.9 secs av.it.: 24.0 thresh= 1.357E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.486E-17 Polarizability in cartesian axis at frequency 1.50 ( 6.905085528 0.000000000 0.000000000 ) ( 0.000000000 6.905085528 0.000000000 ) ( 0.000000000 0.000000000 6.905085528 ) Frequency 1.50000i Ry Cartesian axis Polarizability (a.u.)^3 Polarizability (A^3) 6.91 0.00 0.00 1.0232 0.0000 0.0000 0.00 6.91 0.00 0.0000 1.0232 0.0000 0.00 0.00 6.91 0.0000 0.0000 1.0232 iter # 1 total cpu time : 13.8 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.445E-08 iter # 2 total cpu time : 16.0 secs av.it.: 18.3 thresh= 1.856E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.745E-09 iter # 3 total cpu time : 18.5 secs av.it.: 17.7 thresh= 6.119E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.346E-10 iter # 4 total cpu time : 20.5 secs av.it.: 15.7 thresh= 1.532E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.940E-13 iter # 5 total cpu time : 23.2 secs av.it.: 20.3 thresh= 5.422E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.696E-14 iter # 6 total cpu time : 25.4 secs av.it.: 17.7 thresh= 1.302E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.087E-16 Polarizability in cartesian axis at frequency 0.00 ( 20.727941272 0.000000000 0.000000000 ) ( 0.000000000 20.727941272 0.000000000 ) ( 0.000000000 0.000000000 20.727941272 ) Frequency 0.00000i Ry Cartesian axis Polarizability (a.u.)^3 Polarizability (A^3) 20.73 0.00 0.00 3.0716 0.0000 0.0000 0.00 20.73 0.00 0.0000 3.0716 0.0000 0.00 0.00 20.73 0.0000 0.0000 3.0716 End of Frequency Dependent Polarizability Calculation Electric Fields Calculation iter # 1 total cpu time : 25.6 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.309E-08 iter # 2 total cpu time : 25.9 secs av.it.: 11.0 thresh= 1.819E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.117E-09 iter # 3 total cpu time : 26.2 secs av.it.: 10.0 thresh= 5.583E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.121E-10 iter # 4 total cpu time : 26.5 secs av.it.: 10.0 thresh= 1.456E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.593E-13 iter # 5 total cpu time : 26.8 secs av.it.: 11.0 thresh= 6.777E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.081E-14 iter # 6 total cpu time : 27.1 secs av.it.: 10.7 thresh= 1.442E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.758E-15 End of electric fields calculation Dielectric constant in cartesian axis ( 1.251435571 0.000000000 0.000000000 ) ( 0.000000000 1.251435571 0.000000000 ) ( 0.000000000 0.000000000 1.251435571 ) Polarizability (a.u.)^3 Polarizability (A^3) 20.73 0.00 0.00 3.0715 0.0000 0.0000 0.00 20.73 0.00 0.0000 3.0715 0.0000 0.00 0.00 20.73 0.0000 0.0000 3.0715 Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( -0.13075 0.00000 0.00000 ) Ey ( 0.00000 -0.13075 0.00000 ) Ez ( 0.00000 0.00000 -0.13075 ) atom 2 H Ex ( -0.01704 -0.08482 -0.08482 ) Ey ( -0.08482 -0.01704 -0.08482 ) Ez ( -0.08482 -0.08482 -0.01704 ) atom 3 H Ex ( -0.01704 0.08482 0.08482 ) Ey ( 0.08482 -0.01704 -0.08482 ) Ez ( 0.08482 -0.08482 -0.01704 ) atom 4 H Ex ( -0.01704 -0.08482 0.08482 ) Ey ( -0.08482 -0.01704 0.08482 ) Ez ( 0.08482 0.08482 -0.01704 ) atom 5 H Ex ( -0.01704 0.08482 -0.08482 ) Ey ( 0.08482 -0.01704 0.08482 ) Ez ( -0.08482 0.08482 -0.01704 ) PHONON : 21.30s CPU 27.29s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.01s WALL ( 1 calls) phq_init : 0.09s CPU 0.10s WALL ( 1 calls) phq_init : 0.09s CPU 0.10s WALL ( 1 calls) init_vloc : 0.00s CPU 0.01s WALL ( 1 calls) init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 20.96s CPU 26.85s WALL ( 3 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.09s CPU 0.14s WALL ( 1 calls) dvqpsi_us : 0.09s CPU 0.14s WALL ( 15 calls) ortho : 0.00s CPU 0.01s WALL ( 21 calls) cgsolve : 1.35s CPU 1.73s WALL ( 21 calls) incdrhoscf : 0.26s CPU 0.35s WALL ( 51 calls) dv_of_drho : 0.26s CPU 0.66s WALL ( 51 calls) mix_pot : 0.09s CPU 0.20s WALL ( 17 calls) dvqpsi_us : 0.09s CPU 0.14s WALL ( 15 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 15 calls) cgsolve : 1.35s CPU 1.73s WALL ( 21 calls) ch_psi : 16.59s CPU 21.29s WALL ( 11789 calls) ch_psi : 16.59s CPU 21.29s WALL ( 11789 calls) h_psi : 15.51s CPU 20.04s WALL ( 11789 calls) last : 0.94s CPU 1.13s WALL ( 11789 calls) h_psi : 15.51s CPU 20.04s WALL ( 11789 calls) add_vuspsi : 0.08s CPU 0.07s WALL ( 11789 calls) incdrhoscf : 0.26s CPU 0.35s WALL ( 51 calls) General routines calbec : 0.44s CPU 0.70s WALL ( 23618 calls) fft : 0.24s CPU 0.64s WALL ( 156 calls) ffts : 0.01s CPU 0.03s WALL ( 15 calls) fftw : 14.54s CPU 18.90s WALL ( 25888 calls) davcio : 0.04s CPU 0.08s WALL ( 328 calls) write_rec : 0.01s CPU 0.03s WALL ( 6 calls) PHONON : 21.30s CPU 27.29s WALL This run was terminated on: 13:58: 5 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=