Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:29:24 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/o2_mol.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 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 O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 996 358 88 47260 10162 1259 Max 997 359 90 47265 10165 1262 Sum 3985 1433 357 189047 40651 5041 Generating pointlists ... new r_m : 0.0965 (alat units) 0.9650 (a.u.) for type 1 Calculation of q = 0.0000000 0.0000000 0.0000000 phonons of O2 at Gamma bravais-lattice index = 1 lattice parameter (alat) = 10.0000 a.u. unit-cell volume = 1000.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 45.0000 Ry charge density cut-off = 500.0000 Ry convergence threshold = 1.0E-15 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)= 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 O 15.9994 tau( 1) = ( -0.11697 0.00000 0.00000 ) 2 O 15.9994 tau( 2) = ( 0.11697 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 1266.5148 ( 47262 G-vectors) FFT grid: ( 72, 72, 72) G cutoff = 455.9453 ( 10165 G-vectors) smooth grid: ( 45, 45, 45) number of k points= 2 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 PseudoPot. # 1 for O read from file: ./O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 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, D_4h(4/mmm) 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 6 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 Alpha used in Ewald sum = 2.8000 PHONON : 7.42s CPU 11.98s WALL Electric Fields Calculation iter # 1 total cpu time : 17.7 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-06 iter # 2 total cpu time : 21.6 secs av.it.: 8.0 thresh= 1.053E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.378E-07 iter # 3 total cpu time : 25.3 secs av.it.: 7.7 thresh= 4.877E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.169E-07 iter # 4 total cpu time : 28.7 secs av.it.: 6.0 thresh= 8.467E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.672E-09 iter # 5 total cpu time : 32.7 secs av.it.: 8.0 thresh= 6.060E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.726E-10 iter # 6 total cpu time : 36.2 secs av.it.: 8.5 thresh= 1.314E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.242E-11 iter # 7 total cpu time : 40.1 secs av.it.: 7.7 thresh= 3.524E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.631E-12 iter # 8 total cpu time : 44.7 secs av.it.: 8.0 thresh= 1.277E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.031E-14 iter # 9 total cpu time : 48.4 secs av.it.: 8.0 thresh= 2.834E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.585E-14 iter # 10 total cpu time : 52.1 secs av.it.: 7.5 thresh= 2.141E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.751E-15 iter # 11 total cpu time : 55.9 secs av.it.: 8.3 thresh= 5.245E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.893E-17 End of electric fields calculation Dielectric constant in cartesian axis ( 1.206786032 0.000000000 0.000000000 ) ( 0.000000000 1.114029570 0.000000000 ) ( 0.000000000 0.000000000 1.114029570 ) Polarizability (a.u.)^3 Polarizability (A^3) 15.39 0.00 0.00 2.2812 0.0000 0.0000 0.00 8.74 0.00 0.0000 1.2954 0.0000 0.00 0.00 8.74 0.0000 0.0000 1.2954 Effective charges (d Force / dE) in cartesian axis atom 1 O Ex ( 0.08101 0.00000 0.00000 ) Ey ( 0.00000 -0.00984 0.00000 ) Ez ( 0.00000 0.00000 -0.00984 ) atom 2 O Ex ( 0.08101 0.00000 0.00000 ) Ey ( 0.00000 -0.00984 0.00000 ) Ez ( 0.00000 0.00000 -0.00984 ) Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 61.3 secs av.it.: 6.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.282E-07 iter # 2 total cpu time : 62.7 secs av.it.: 10.5 thresh= 7.926E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.322E-06 iter # 3 total cpu time : 64.3 secs av.it.: 9.5 thresh= 1.150E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.348E-07 iter # 4 total cpu time : 66.0 secs av.it.: 9.5 thresh= 3.671E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.000E-09 iter # 5 total cpu time : 67.3 secs av.it.: 9.5 thresh= 5.477E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.186E-10 iter # 6 total cpu time : 68.7 secs av.it.: 9.5 thresh= 1.479E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.512E-12 iter # 7 total cpu time : 70.2 secs av.it.: 9.0 thresh= 2.348E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.494E-12 iter # 8 total cpu time : 71.8 secs av.it.: 9.5 thresh= 1.222E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.106E-14 iter # 9 total cpu time : 73.0 secs av.it.: 9.5 thresh= 1.451E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.175E-15 iter # 10 total cpu time : 74.3 secs av.it.: 10.0 thresh= 3.427E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.309E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 75.8 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.948E-07 iter # 2 total cpu time : 77.2 secs av.it.: 10.0 thresh= 7.034E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.589E-07 iter # 3 total cpu time : 78.5 secs av.it.: 7.0 thresh= 6.775E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.231E-07 iter # 4 total cpu time : 79.6 secs av.it.: 7.5 thresh= 4.723E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.455E-09 iter # 5 total cpu time : 80.8 secs av.it.: 8.0 thresh= 4.955E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.244E-10 iter # 6 total cpu time : 82.1 secs av.it.: 6.5 thresh= 2.060E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.040E-11 iter # 7 total cpu time : 84.1 secs av.it.: 7.5 thresh= 3.225E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.607E-13 iter # 8 total cpu time : 86.0 secs av.it.: 6.5 thresh= 5.106E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.757E-14 iter # 9 total cpu time : 87.7 secs av.it.: 7.0 thresh= 1.325E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.231E-16 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 89.2 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.948E-07 iter # 2 total cpu time : 90.6 secs av.it.: 10.0 thresh= 7.034E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.589E-07 iter # 3 total cpu time : 91.8 secs av.it.: 7.0 thresh= 6.775E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.231E-07 iter # 4 total cpu time : 93.0 secs av.it.: 7.5 thresh= 4.723E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.455E-09 iter # 5 total cpu time : 94.3 secs av.it.: 8.0 thresh= 4.955E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.244E-10 iter # 6 total cpu time : 95.3 secs av.it.: 6.5 thresh= 2.060E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.040E-11 iter # 7 total cpu time : 97.3 secs av.it.: 7.5 thresh= 3.225E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.607E-13 iter # 8 total cpu time : 98.7 secs av.it.: 6.5 thresh= 5.106E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.757E-14 iter # 9 total cpu time : 100.1 secs av.it.: 7.0 thresh= 1.325E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.231E-16 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 ( 1.206786032 0.000000000 0.000000000 ) ( 0.000000000 1.114029570 0.000000000 ) ( 0.000000000 0.000000000 1.114029570 ) Polarizability (a.u.)^3 Polarizability (A^3) 15.39 0.00 0.00 2.2812 0.0000 0.0000 0.00 8.74 0.00 0.0000 1.2954 0.0000 0.00 0.00 8.74 0.0000 0.0000 1.2954 Effective charges (d Force / dE) in cartesian axis atom 1 O Ex ( 0.08101 0.00000 0.00000 ) Ey ( 0.00000 -0.00984 0.00000 ) Ez ( 0.00000 0.00000 -0.00984 ) atom 2 O Ex ( 0.08101 0.00000 0.00000 ) Ey ( 0.00000 -0.00984 0.00000 ) Ez ( 0.00000 0.00000 -0.00984 ) Effective charges (d P / du) in cartesian axis atom 1 O Px ( 0.08072 0.00000 -0.00000 ) Py ( -0.00000 -0.00983 -0.00000 ) Pz ( -0.00000 0.00000 -0.00983 ) atom 2 O Px ( 0.08072 0.00000 0.00000 ) Py ( -0.00000 -0.00983 0.00000 ) Pz ( 0.00000 -0.00000 -0.00983 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -1.725955 [THz] = -57.571675 [cm-1] freq ( 2) = -1.725955 [THz] = -57.571674 [cm-1] freq ( 3) = -1.152812 [THz] = -38.453665 [cm-1] freq ( 4) = -1.152812 [THz] = -38.453663 [cm-1] freq ( 5) = 1.465794 [THz] = 48.893637 [cm-1] freq ( 6) = 46.759529 [THz] = 1559.730002 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 1) = -57.6 [cm-1] --> ? freq ( 2 - 2) = -57.6 [cm-1] --> ? freq ( 3 - 3) = -38.5 [cm-1] --> ? freq ( 4 - 4) = -38.5 [cm-1] --> ? freq ( 5 - 5) = 48.9 [cm-1] --> ? freq ( 6 - 6) = 1559.7 [cm-1] --> A_1g X_1 M_1 R PHONON : 0m54.03s CPU 1m40.38s WALL INITIALIZATION: phq_setup : 1.54s CPU 2.51s WALL ( 1 calls) phq_init : 4.84s CPU 7.57s WALL ( 1 calls) phq_init : 4.84s CPU 7.57s WALL ( 1 calls) init_vloc : 0.05s CPU 0.05s WALL ( 1 calls) init_us_1 : 0.22s CPU 0.40s WALL ( 1 calls) newd : 0.10s CPU 0.16s WALL ( 1 calls) dvanqq : 1.94s CPU 2.83s WALL ( 1 calls) drho : 1.02s CPU 1.85s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 22.37s CPU 43.93s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 2.41s CPU 3.97s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.14s CPU 0.30s WALL ( 1 calls) phqscf : 21.81s CPU 40.47s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 21.81s CPU 40.47s WALL ( 1 calls) solve_linter : 21.56s CPU 39.96s WALL ( 3 calls) drhodv : 0.04s CPU 0.11s WALL ( 3 calls) add_zstar_ue : 0.00s CPU 0.00s WALL ( 3 calls) add_zstar_us : 0.18s CPU 0.36s WALL ( 3 calls) dynmat0 : 0.14s CPU 0.30s WALL ( 1 calls) dynmat_us : 0.11s CPU 0.25s WALL ( 1 calls) d2ionq : 0.03s CPU 0.06s WALL ( 1 calls) dynmat_us : 0.11s CPU 0.25s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 21.81s CPU 40.47s WALL ( 1 calls) solve_linter : 21.56s CPU 39.96s WALL ( 3 calls) solve_linter : 21.56s CPU 39.96s WALL ( 3 calls) dvqpsi_us : 0.25s CPU 0.44s WALL ( 18 calls) ortho : 0.19s CPU 0.37s WALL ( 128 calls) cgsolve : 14.65s CPU 29.07s WALL ( 128 calls) incdrhoscf : 1.32s CPU 2.66s WALL ( 128 calls) addusddens : 4.36s CPU 7.13s WALL ( 34 calls) vpsifft : 0.43s CPU 1.02s WALL ( 50 calls) dv_of_drho : 11.84s CPU 22.10s WALL ( 64 calls) mix_pot : 1.21s CPU 3.78s WALL ( 39 calls) newdq : 6.86s CPU 11.80s WALL ( 39 calls) adddvscf : 0.05s CPU 0.06s WALL ( 110 calls) drhodvus : 0.01s CPU 0.05s WALL ( 3 calls) dvqpsi_us : 0.25s CPU 0.44s WALL ( 18 calls) dvqpsi_us_on : 0.01s CPU 0.03s WALL ( 18 calls) cgsolve : 14.65s CPU 29.07s WALL ( 128 calls) ch_psi : 14.15s CPU 27.71s WALL ( 1324 calls) ch_psi : 14.15s CPU 27.71s WALL ( 1324 calls) h_psi : 11.97s CPU 23.61s WALL ( 1324 calls) last : 1.79s CPU 3.58s WALL ( 1324 calls) h_psi : 11.97s CPU 23.61s WALL ( 1324 calls) add_vuspsi : 0.39s CPU 0.51s WALL ( 1324 calls) incdrhoscf : 1.32s CPU 2.66s WALL ( 128 calls) addusdbec : 0.10s CPU 0.21s WALL ( 140 calls) drhodvus : 0.01s CPU 0.05s WALL ( 3 calls) General routines calbec : 1.96s CPU 4.80s WALL ( 3404 calls) fft : 9.20s CPU 22.37s WALL ( 1899 calls) ffts : 0.43s CPU 1.11s WALL ( 306 calls) fftw : 12.01s CPU 24.88s WALL ( 16368 calls) davcio : 0.18s CPU 1.25s WALL ( 1076 calls) write_rec : 0.07s CPU 0.38s WALL ( 42 calls) PHONON : 0m54.03s CPU 1m40.38s WALL This run was terminated on: 16:31: 4 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. 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