Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:43:28 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/carbon.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 115 40 15 1641 351 82 Max 117 41 16 1642 354 83 Sum 463 163 61 6567 1411 331 Check: negative/imaginary core charge= -0.000005 0.000000 Calculation of q = 0.0000000 0.0000000 0.0000000 phonons of C at Gamma bravais-lattice index = 2 lattice parameter (alat) = 6.6800 a.u. unit-cell volume = 74.5194 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 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)= 6.68000 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) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -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 C 12.0107 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 339.0896 ( 1642 G-vectors) FFT grid: ( 32, 32, 32) G cutoff = 122.0722 ( 354 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 PseudoPot. # 1 for C read from file: ./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, O_h (m-3m) point group: Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2g G_25' G_5+ To be done Representation 2 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 2.8000 PHONON : 0.63s CPU 0.79s WALL Electric Fields Calculation iter # 1 total cpu time : 1.4 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.420E-08 iter # 2 total cpu time : 1.8 secs av.it.: 11.4 thresh= 1.192E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.973E-10 iter # 3 total cpu time : 2.2 secs av.it.: 11.4 thresh= 1.404E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.268E-12 iter # 4 total cpu time : 2.7 secs av.it.: 11.5 thresh= 2.875E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.325E-14 iter # 5 total cpu time : 3.1 secs av.it.: 10.6 thresh= 1.525E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.761E-17 End of electric fields calculation Dielectric constant in cartesian axis ( 5.783111494 -0.000000000 -0.000000000 ) ( -0.000000000 5.783111494 0.000000000 ) ( -0.000000000 0.000000000 5.783111494 ) Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 0.09278 0.00000 0.00000 ) Ey ( 0.00000 0.09278 0.00000 ) Ez ( 0.00000 0.00000 0.09278 ) atom 2 C Ex ( 0.09278 -0.00000 -0.00000 ) Ey ( -0.00000 0.09278 0.00000 ) Ez ( -0.00000 0.00000 0.09278 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 3.9 secs av.it.: 7.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.352E-07 iter # 2 total cpu time : 4.3 secs av.it.: 11.6 thresh= 4.849E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.973E-09 iter # 3 total cpu time : 4.9 secs av.it.: 11.4 thresh= 4.442E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.080E-10 iter # 4 total cpu time : 5.3 secs av.it.: 11.2 thresh= 1.442E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.915E-12 iter # 5 total cpu time : 5.8 secs av.it.: 10.5 thresh= 2.217E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.250E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 6.3 secs av.it.: 7.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.376E-07 iter # 2 total cpu time : 6.9 secs av.it.: 11.5 thresh= 3.710E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.662E-09 iter # 3 total cpu time : 7.4 secs av.it.: 11.4 thresh= 4.077E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.496E-10 iter # 4 total cpu time : 8.1 secs av.it.: 11.1 thresh= 1.580E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.950E-12 iter # 5 total cpu time : 8.7 secs av.it.: 10.6 thresh= 2.439E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.790E-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 ( 5.783111494 -0.000000000 -0.000000000 ) ( -0.000000000 5.783111494 0.000000000 ) ( -0.000000000 0.000000000 5.783111494 ) Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 0.09278 0.00000 0.00000 ) Ey ( 0.00000 0.09278 0.00000 ) Ez ( 0.00000 0.00000 0.09278 ) atom 2 C Ex ( 0.09278 -0.00000 -0.00000 ) Ey ( -0.00000 0.09278 0.00000 ) Ez ( -0.00000 0.00000 0.09278 ) Effective charges (d P / du) in cartesian axis atom 1 C Px ( 0.09274 0.00000 -0.00000 ) Py ( 0.00000 0.09274 0.00000 ) Pz ( -0.00000 -0.00000 0.09274 ) atom 2 C Px ( 0.09274 0.00000 0.00000 ) Py ( 0.00000 0.09274 -0.00000 ) Pz ( 0.00000 -0.00000 0.09274 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.142712 [THz] = 4.760366 [cm-1] freq ( 2) = 0.142712 [THz] = 4.760366 [cm-1] freq ( 3) = 0.142712 [THz] = 4.760366 [cm-1] freq ( 4) = 39.216107 [THz] = 1308.108514 [cm-1] freq ( 5) = 39.216107 [THz] = 1308.108514 [cm-1] freq ( 6) = 39.216107 [THz] = 1308.108514 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 4.8 [cm-1] --> T_1u G_15 G_4- I freq ( 4 - 6) = 1308.1 [cm-1] --> T_2g G_25' G_5+ R PHONON : 6.64s CPU 8.76s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.01s WALL ( 1 calls) phq_init : 0.24s CPU 0.30s WALL ( 1 calls) phq_init : 0.24s CPU 0.30s WALL ( 1 calls) set_drhoc : 0.12s CPU 0.13s WALL ( 3 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.06s CPU 0.10s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) dvanqq : 0.02s CPU 0.03s 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 : 1.73s CPU 2.27s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.27s CPU 0.35s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.10s CPU 0.13s WALL ( 1 calls) phqscf : 4.00s CPU 5.32s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 4.00s CPU 5.32s WALL ( 1 calls) solve_linter : 3.91s CPU 5.20s WALL ( 2 calls) drhodv : 0.00s CPU 0.01s WALL ( 2 calls) add_zstar_ue : 0.00s CPU 0.00s WALL ( 2 calls) add_zstar_us : 0.08s CPU 0.11s WALL ( 2 calls) dynmat0 : 0.10s CPU 0.13s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.09s CPU 0.11s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 4.00s CPU 5.32s WALL ( 1 calls) solve_linter : 3.91s CPU 5.20s WALL ( 2 calls) solve_linter : 3.91s CPU 5.20s WALL ( 2 calls) dvqpsi_us : 0.06s CPU 0.04s WALL ( 120 calls) ortho : 0.03s CPU 0.04s WALL ( 480 calls) cgsolve : 1.38s CPU 2.10s WALL ( 480 calls) incdrhoscf : 0.06s CPU 0.13s WALL ( 480 calls) addusddens : 0.05s CPU 0.07s WALL ( 12 calls) vpsifft : 0.03s CPU 0.04s WALL ( 240 calls) dv_of_drho : 0.02s CPU 0.03s WALL ( 48 calls) mix_pot : 0.04s CPU 0.06s WALL ( 15 calls) psymdvscf : 2.14s CPU 2.42s WALL ( 10 calls) newdq : 0.12s CPU 0.16s WALL ( 15 calls) adddvscf : 0.00s CPU 0.01s WALL ( 360 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) dvqpsi_us : 0.06s CPU 0.04s WALL ( 120 calls) dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 120 calls) cgsolve : 1.38s CPU 2.10s WALL ( 480 calls) ch_psi : 1.28s CPU 1.92s WALL ( 6179 calls) ch_psi : 1.28s CPU 1.92s WALL ( 6179 calls) h_psi : 0.90s CPU 1.36s WALL ( 6179 calls) last : 0.28s CPU 0.44s WALL ( 6179 calls) h_psi : 0.90s CPU 1.36s WALL ( 6179 calls) add_vuspsi : 0.04s CPU 0.08s WALL ( 6179 calls) incdrhoscf : 0.06s CPU 0.13s WALL ( 480 calls) addusdbec : 0.01s CPU 0.02s WALL ( 540 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) General routines calbec : 0.31s CPU 0.46s WALL ( 16658 calls) fft : 0.08s CPU 0.13s WALL ( 441 calls) ffts : 0.00s CPU 0.00s WALL ( 238 calls) fftw : 0.63s CPU 0.98s WALL ( 51604 calls) davcio : 0.02s CPU 0.04s WALL ( 3052 calls) write_rec : 0.02s CPU 0.03s WALL ( 17 calls) PHONON : 6.64s CPU 8.76s WALL This run was terminated on: 13:43:37 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=