Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:57:46 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 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Reading data from directory: /home/pietro/espresso-svn/tempdir/_ph0/nickel.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 Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 225 81 42 3210 705 264 Max 226 82 43 3213 706 267 Sum 451 163 85 6423 1411 531 Generating pointlists ... new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1 Check: negative/imaginary core charge= -0.000020 0.000000 1 / 1 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 1.000000000 Calculation of q = 0.0000000 0.0000000 1.0000000 Bands found: reading from /home/pietro/espresso-svn/tempdir/_ph0/ Reading data from directory: /home/pietro/espresso-svn/tempdir/_ph0/nickel.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 Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 225 81 42 3210 705 264 Max 226 82 43 3213 706 267 Sum 451 163 85 6423 1411 531 Generating pointlists ... Check: negative/imaginary core charge= -0.000020 0.000000 Restart after Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 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 PW PBE PBE ( 1 4 3 4 0 0) celldm(1)= 6.65000 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 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 1.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 336.0507 ( 3213 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 705 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 80 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 22) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 24) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 26) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 27) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 28) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 37) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 38) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 40) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 k( 41) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 42) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 43) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 44) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 45) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 46) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 47) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 48) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 49) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 50) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 52) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 53) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 54) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 55) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 56) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 58) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 59) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 60) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 61) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 62) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 63) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 64) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 65) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 66) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 67) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 68) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 69) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 70) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 71) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 72) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 73) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 74) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 75) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 76) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 77) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 78) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 79) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 80) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 PseudoPot. # 1 for Ni read from file: /home/pietro/espresso-svn/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Mode symmetry, D_4h(4/mmm) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' Done Representation 2 2 modes -E_u X_5' M_5' Done PHONON : 1.22s CPU 1.25s WALL Number of q in the star = 3 List of q in the star: 1 0.000000000 0.000000000 1.000000000 2 0.000000000 1.000000000 0.000000000 3 1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 1.000000000 ) ************************************************************************** freq ( 1) = 6.545889 [THz] = 218.347338 [cm-1] freq ( 2) = 6.545889 [THz] = 218.347338 [cm-1] freq ( 3) = 8.924083 [THz] = 297.675365 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 2) = 218.3 [cm-1] --> E_u X_5' M_5' freq ( 3 - 3) = 297.7 [cm-1] --> A_2u X_4' M_4' PHONON : 1.22s CPU 1.25s WALL INITIALIZATION: phq_setup : 0.10s CPU 0.11s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.66s CPU 0.66s WALL ( 2 calls) newd : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) General routines fft : 0.00s CPU 0.01s WALL ( 50 calls) ffts : 0.00s CPU 0.00s WALL ( 2 calls) PHONON : 1.22s CPU 1.25s WALL This run was terminated on: 14:57:48 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=