Program PHONON v.5.1.1 starts on 29Apr2015 at 13:37:20 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 7 processors R & G space division: proc/nbgrp/npool/nimage = 7 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 169 169 46 7195 7195 1021 Max 170 170 47 7201 7201 1025 Sum 1185 1185 325 50377 50377 7161 negative rho (up, down): 1.898E-03 0.000E+00 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 0 lattice parameter (alat) = 10.0000 a.u. unit-cell volume = 2984.9623 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 25.0000 Ry charge density cut-off = 100.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) celldm(1)= 10.00000 celldm(2)= 1.50000 celldm(3)= 2.00000 celldm(4)= 0.00000 celldm(5)= 0.10000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.5000 0.0000 ) a(3) = ( 0.2000 0.0000 1.9900 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 -0.1005 ) b(2) = ( 0.0000 0.6667 0.0000 ) b(3) = ( 0.0000 0.0000 0.5025 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 H 1.0008 tau( 1) = ( 0.00000 0.00000 -0.06614 ) 2 H 1.0008 tau( 2) = ( 0.00000 0.00000 0.06614 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 5 Sym.Ops. (with q -> -q+G ) G cutoff = 253.3030 ( 7201 G-vectors) FFT grid: ( 32, 48, 64) number of k points= 2 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.1666667 0.1005038), wk = 1.0000000 k( 2) = ( 0.2500000 0.1666667 -0.1507557), wk = 1.0000000 PseudoPot. # 1 for H read from file: /home/calc/espresso-5.1.1/pseudo/H.pbe-rrkjus.UPF MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563 Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1061 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients Mode symmetry, C_2h (2/m) point group: Electric field: Dielectric constant Born effective charges as d Force / d E Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_g To be done Representation 2 1 modes -A_g To be done Representation 3 1 modes -B_g To be done Representation 4 1 modes -A_u To be done Representation 5 1 modes -B_u To be done Representation 6 1 modes -B_u To be done Alpha used in Ewald sum = 1.2000 PHONON : 0.58s CPU 0.59s WALL Electric Fields Calculation iter # 1 total cpu time : 0.8 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.292E-07 iter # 2 total cpu time : 1.0 secs av.it.: 7.3 thresh= 5.738E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.371E-09 iter # 3 total cpu time : 1.2 secs av.it.: 9.3 thresh= 9.681E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.070E-10 iter # 4 total cpu time : 1.4 secs av.it.: 8.3 thresh= 1.752E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.682E-12 iter # 5 total cpu time : 1.6 secs av.it.: 7.3 thresh= 2.164E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.823E-15 End of electric fields calculation Dielectric constant in cartesian axis ( 1.020613962 0.000000000 -0.000004535 ) ( 0.000000000 1.020208020 0.000000000 ) ( -0.000004536 0.000000000 1.026785597 ) Effective charges (d Force / dE) in cartesian axis atom 1 H Ex ( 0.00097 0.00000 0.00024 ) Ey ( 0.00000 0.00082 0.00000 ) Ez ( 0.00017 0.00000 0.00122 ) atom 2 H Ex ( 0.00097 0.00000 0.00024 ) Ey ( 0.00000 0.00082 0.00000 ) Ez ( 0.00017 0.00000 0.00122 ) Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1.8 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.289E-07 iter # 2 total cpu time : 1.9 secs av.it.: 10.0 thresh= 3.590E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.180E-08 iter # 3 total cpu time : 1.9 secs av.it.: 12.0 thresh= 1.087E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.582E-10 iter # 4 total cpu time : 2.0 secs av.it.: 11.0 thresh= 2.754E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.153E-10 iter # 5 total cpu time : 2.1 secs av.it.: 12.0 thresh= 1.467E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.868E-13 iter # 6 total cpu time : 2.2 secs av.it.: 12.0 thresh= 4.322E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.873E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 2.3 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.969E-07 iter # 2 total cpu time : 2.4 secs av.it.: 11.0 thresh= 7.049E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.669E-08 iter # 3 total cpu time : 2.5 secs av.it.: 12.0 thresh= 1.916E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.546E-08 iter # 4 total cpu time : 2.6 secs av.it.: 11.0 thresh= 1.596E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.192E-09 iter # 5 total cpu time : 2.6 secs av.it.: 12.0 thresh= 4.682E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.096E-12 iter # 6 total cpu time : 2.7 secs av.it.: 12.0 thresh= 3.016E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.100E-14 iter # 7 total cpu time : 2.8 secs av.it.: 11.0 thresh= 1.049E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.947E-16 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 2.9 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.884E-07 iter # 2 total cpu time : 3.0 secs av.it.: 5.0 thresh= 5.370E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.730E-08 iter # 3 total cpu time : 3.1 secs av.it.: 4.0 thresh= 1.652E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.442E-12 iter # 4 total cpu time : 3.1 secs av.it.: 9.0 thresh= 2.728E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.181E-14 iter # 5 total cpu time : 3.2 secs av.it.: 5.0 thresh= 2.680E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.141E-16 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 3.3 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.993E-07 iter # 2 total cpu time : 3.4 secs av.it.: 7.0 thresh= 4.464E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.718E-08 iter # 3 total cpu time : 3.5 secs av.it.: 7.0 thresh= 1.311E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.309E-11 iter # 4 total cpu time : 3.5 secs av.it.: 13.0 thresh= 4.805E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.292E-13 iter # 5 total cpu time : 3.6 secs av.it.: 7.0 thresh= 3.594E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.930E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 3.7 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.744E-07 iter # 2 total cpu time : 3.8 secs av.it.: 7.0 thresh= 8.800E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.939E-08 iter # 3 total cpu time : 3.9 secs av.it.: 7.0 thresh= 1.985E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.896E-10 iter # 4 total cpu time : 3.9 secs av.it.: 7.0 thresh= 2.983E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.395E-11 iter # 5 total cpu time : 4.0 secs av.it.: 12.0 thresh= 3.735E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.267E-14 iter # 6 total cpu time : 4.1 secs av.it.: 7.0 thresh= 1.126E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.856E-17 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 4.2 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.131E-07 iter # 2 total cpu time : 4.3 secs av.it.: 8.0 thresh= 3.363E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.032E-08 iter # 3 total cpu time : 4.4 secs av.it.: 8.0 thresh= 1.016E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.019E-11 iter # 4 total cpu time : 4.5 secs av.it.: 12.5 thresh= 7.085E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.008E-13 iter # 5 total cpu time : 4.5 secs av.it.: 8.0 thresh= 8.949E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.005E-14 iter # 6 total cpu time : 4.6 secs av.it.: 8.0 thresh= 1.003E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.825E-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 Dielectric constant in cartesian axis ( 1.020613962 0.000000000 -0.000004535 ) ( 0.000000000 1.020208020 0.000000000 ) ( -0.000004536 0.000000000 1.026785597 ) Effective charges (d Force / dE) in cartesian axis atom 1 H Ex ( 0.00097 0.00000 0.00024 ) Ey ( 0.00000 0.00082 0.00000 ) Ez ( 0.00017 0.00000 0.00122 ) atom 2 H Ex ( 0.00097 0.00000 0.00024 ) Ey ( 0.00000 0.00082 0.00000 ) Ez ( 0.00017 0.00000 0.00122 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -38.940455 [THz] = -1298.913751 [cm-1] freq ( 2) = -38.938606 [THz] = -1298.852091 [cm-1] freq ( 3) = -1.765949 [THz] = -58.905703 [cm-1] freq ( 4) = -1.212735 [THz] = -40.452480 [cm-1] freq ( 5) = 1.105871 [THz] = 36.887895 [cm-1] freq ( 6) = 154.375668 [THz] = 5149.417995 [cm-1] ************************************************************************** Mode symmetry, C_2h (2/m) point group: freq ( 1 - 1) = -1298.9 [cm-1] --> B_g R freq ( 2 - 2) = -1298.9 [cm-1] --> A_g R freq ( 3 - 3) = -58.9 [cm-1] --> A_u I freq ( 4 - 4) = -40.5 [cm-1] --> B_u I freq ( 5 - 5) = 36.9 [cm-1] --> B_u I freq ( 6 - 6) = 5149.4 [cm-1] --> A_g R PHONON : 4.47s CPU 4.63s WALL INITIALIZATION: phq_setup : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.25s CPU 0.25s WALL ( 1 calls) phq_init : 0.25s CPU 0.25s WALL ( 1 calls) init_vloc : 0.09s CPU 0.09s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) dvanqq : 0.01s CPU 0.01s WALL ( 1 calls) drho : 0.03s CPU 0.03s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 0.89s CPU 0.96s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.15s CPU 0.15s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 2.85s CPU 2.92s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 2.85s CPU 2.92s WALL ( 1 calls) solve_linter : 2.80s CPU 2.87s WALL ( 6 calls) drhodv : 0.03s CPU 0.03s WALL ( 6 calls) dynmat0 : 0.02s CPU 0.02s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 2.85s CPU 2.92s WALL ( 1 calls) solve_linter : 2.80s CPU 2.87s WALL ( 6 calls) solve_linter : 2.80s CPU 2.87s WALL ( 6 calls) dvqpsi_us : 0.04s CPU 0.04s WALL ( 24 calls) ortho : 0.01s CPU 0.01s WALL ( 106 calls) cgsolve : 0.71s CPU 0.71s WALL ( 106 calls) incdrhoscf : 0.15s CPU 0.15s WALL ( 106 calls) addusddens : 0.10s CPU 0.10s WALL ( 41 calls) vpsifft : 0.06s CPU 0.06s WALL ( 58 calls) dv_of_drho : 0.74s CPU 0.75s WALL ( 53 calls) mix_pot : 0.13s CPU 0.18s WALL ( 40 calls) psymdvscf : 1.36s CPU 1.36s WALL ( 35 calls) newdq : 0.08s CPU 0.10s WALL ( 40 calls) adddvscf : 0.00s CPU 0.00s WALL ( 82 calls) drhodvus : 0.01s CPU 0.01s WALL ( 6 calls) dvqpsi_us : 0.04s CPU 0.04s WALL ( 24 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 24 calls) cgsolve : 0.71s CPU 0.71s WALL ( 106 calls) ch_psi : 0.66s CPU 0.67s WALL ( 935 calls) ch_psi : 0.66s CPU 0.67s WALL ( 935 calls) h_psiq : 0.60s CPU 0.61s WALL ( 935 calls) last : 0.06s CPU 0.05s WALL ( 935 calls) h_psiq : 0.60s CPU 0.61s WALL ( 935 calls) firstfft : 0.31s CPU 0.28s WALL ( 935 calls) secondfft : 0.23s CPU 0.24s WALL ( 935 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 935 calls) incdrhoscf : 0.15s CPU 0.15s WALL ( 106 calls) addusdbec : 0.00s CPU 0.01s WALL ( 118 calls) drhodvus : 0.01s CPU 0.01s WALL ( 6 calls) General routines calbec : 0.03s CPU 0.04s WALL ( 2462 calls) fft : 0.41s CPU 0.44s WALL ( 708 calls) ffts : 0.03s CPU 0.03s WALL ( 66 calls) fftw : 0.67s CPU 0.65s WALL ( 2308 calls) davcio : 0.07s CPU 0.10s WALL ( 857 calls) write_rec : 0.07s CPU 0.08s WALL ( 46 calls) PHONON : 4.47s CPU 4.63s WALL This run was terminated on: 13:37:24 29Apr2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=