1 2 Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:57:46 3 4 This program is part of the open-source Quantum ESPRESSO suite 5 for quantum simulation of materials; please cite 6 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 7 URL http://www.quantum-espresso.org", 8 in publications or presentations arising from this work. More details at 9 http://www.quantum-espresso.org/quote 10 11 Parallel version (MPI), running on 2 processors 12 R & G space division: proc/nbgrp/npool/nimage = 2 13 14 Reading data from directory: 15 /home/pietro/espresso-svn/tempdir/_ph0/nickel.save 16 17 Info: using nr1, nr2, nr3 values from input 18 19 Info: using nr1, nr2, nr3 values from input 20 21 IMPORTANT: XC functional enforced from input : 22 Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) 23 Any further DFT definition will be discarded 24 Please, verify this is what you really want 25 26 file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 27 28 Parallelization info 29 -------------------- 30 sticks: dense smooth PW G-vecs: dense smooth PW 31 Min 225 81 42 3210 705 264 32 Max 226 82 43 3213 706 267 33 Sum 451 163 85 6423 1411 531 34 35 Generating pointlists ... 36 new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1 37 38 Check: negative/imaginary core charge= -0.000020 0.000000 39 1 / 1 q-points for this run, from 1 to 1: 40 N xq(1) xq(2) xq(3) 41 1 0.000000000 0.000000000 1.000000000 42 43 44 Calculation of q = 0.0000000 0.0000000 1.0000000 45 46 Bands found: reading from /home/pietro/espresso-svn/tempdir/_ph0/ 47 48 Reading data from directory: 49 /home/pietro/espresso-svn/tempdir/_ph0/nickel.save 50 51 Info: using nr1, nr2, nr3 values from input 52 53 Info: using nr1, nr2, nr3 values from input 54 55 IMPORTANT: XC functional enforced from input : 56 Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) 57 Any further DFT definition will be discarded 58 Please, verify this is what you really want 59 60 file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 61 62 Parallelization info 63 -------------------- 64 sticks: dense smooth PW G-vecs: dense smooth PW 65 Min 225 81 42 3210 705 264 66 Max 226 82 43 3213 706 267 67 Sum 451 163 85 6423 1411 531 68 69 Generating pointlists ... 70 71 Check: negative/imaginary core charge= -0.000020 0.000000 72 73 Restart after Phonon calculation 74 75 76 77 bravais-lattice index = 2 78 lattice parameter (alat) = 6.6500 a.u. 79 unit-cell volume = 73.5199 (a.u.)^3 80 number of atoms/cell = 1 81 number of atomic types = 1 82 kinetic-energy cut-off = 27.0000 Ry 83 charge density cut-off = 300.0000 Ry 84 convergence threshold = 1.0E-14 85 beta = 0.7000 86 number of iterations used = 4 87 Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) 88 89 90 celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000 91 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 92 93 crystal axes: (cart. coord. in units of alat) 94 a(1) = ( -0.5000 0.0000 0.5000 ) 95 a(2) = ( 0.0000 0.5000 0.5000 ) 96 a(3) = ( -0.5000 0.5000 0.0000 ) 97 98 reciprocal axes: (cart. coord. in units 2 pi/alat) 99 b(1) = ( -1.0000 -1.0000 1.0000 ) 100 b(2) = ( 1.0000 1.0000 1.0000 ) 101 b(3) = ( -1.0000 1.0000 -1.0000 ) 102 103 104 Atoms inside the unit cell: 105 106 Cartesian axes 107 108 site n. atom mass positions (alat units) 109 1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) 110 111 Computing dynamical matrix for 112 q = ( 0.0000000 0.0000000 1.0000000 ) 113 114 17 Sym.Ops. (with q -> -q+G ) 115 116 117 G cutoff = 336.0507 ( 3213 G-vectors) FFT grid: ( 27, 27, 27) 118 G cutoff = 120.9783 ( 705 G-vectors) smooth grid: ( 15, 15, 15) 119 120 number of k points= 80 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 121 cart. coord. in units 2pi/alat 122 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 123 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 124 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 125 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 126 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 127 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 128 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 129 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 130 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 131 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 132 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 133 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 134 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 135 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 136 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 137 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 138 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 139 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 140 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 141 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 142 k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 143 k( 22) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 144 k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 145 k( 24) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 146 k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 147 k( 26) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 148 k( 27) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 149 k( 28) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 150 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 151 k( 30) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 152 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 153 k( 32) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 154 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 155 k( 34) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 156 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 157 k( 36) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 158 k( 37) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 159 k( 38) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 160 k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 161 k( 40) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 162 k( 41) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 163 k( 42) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 164 k( 43) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 165 k( 44) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 166 k( 45) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 167 k( 46) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 168 k( 47) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 169 k( 48) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 170 k( 49) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 171 k( 50) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 172 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 173 k( 52) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 174 k( 53) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 175 k( 54) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 176 k( 55) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 177 k( 56) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 178 k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 179 k( 58) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 180 k( 59) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 181 k( 60) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 182 k( 61) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 183 k( 62) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 184 k( 63) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 185 k( 64) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 186 k( 65) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 187 k( 66) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 188 k( 67) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 189 k( 68) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 190 k( 69) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 191 k( 70) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 192 k( 71) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 193 k( 72) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 194 k( 73) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 195 k( 74) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 196 k( 75) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 197 k( 76) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 198 k( 77) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 199 k( 78) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 200 k( 79) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 201 k( 80) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 202 203 PseudoPot. # 1 for Ni read from file: 204 /home/pietro/espresso-svn/pseudo/Ni.pbe-nd-rrkjus.UPF 205 MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 206 Pseudo is Ultrasoft + core correction, Zval = 10.0 207 Generated by new atomic code, or converted to UPF format 208 Using radial grid of 1203 points, 6 beta functions with: 209 l(1) = 0 210 l(2) = 0 211 l(3) = 1 212 l(4) = 1 213 l(5) = 2 214 l(6) = 2 215 Q(r) pseudized with 0 coefficients 216 217 218 Mode symmetry, D_4h(4/mmm) point group: 219 220 221 Atomic displacements: 222 There are 2 irreducible representations 223 224 Representation 1 1 modes -A_2u X_4' M_4' Done 225 226 Representation 2 2 modes -E_u X_5' M_5' Done 227 228 229 PHONON : 1.22s CPU 1.25s WALL 230 231 232 Number of q in the star = 3 233 List of q in the star: 234 1 0.000000000 0.000000000 1.000000000 235 2 0.000000000 1.000000000 0.000000000 236 3 1.000000000 0.000000000 0.000000000 237 238 Diagonalizing the dynamical matrix 239 240 q = ( 0.000000000 0.000000000 1.000000000 ) 241 242 ************************************************************************** 243 freq ( 1) = 6.545889 [THz] = 218.347338 [cm-1] 244 freq ( 2) = 6.545889 [THz] = 218.347338 [cm-1] 245 freq ( 3) = 8.924083 [THz] = 297.675365 [cm-1] 246 ************************************************************************** 247 248 Mode symmetry, D_4h(4/mmm) point group: 249 250 freq ( 1 - 2) = 218.3 [cm-1] --> E_u X_5' M_5' 251 freq ( 3 - 3) = 297.7 [cm-1] --> A_2u X_4' M_4' 252 253 PHONON : 1.22s CPU 1.25s WALL 254 255 INITIALIZATION: 256 phq_setup : 0.10s CPU 0.11s WALL ( 1 calls) 257 258 init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) 259 init_us_1 : 0.66s CPU 0.66s WALL ( 2 calls) 260 newd : 0.02s CPU 0.02s WALL ( 2 calls) 261 262 DYNAMICAL MATRIX: 263 phqscf : 0.00s CPU 0.00s WALL ( 1 calls) 264 dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) 265 266 phqscf : 0.00s CPU 0.00s WALL ( 1 calls) 267 268 269 270 phqscf : 0.00s CPU 0.00s WALL ( 1 calls) 271 272 273 274 275 276 277 278 279 General routines 280 fft : 0.00s CPU 0.01s WALL ( 50 calls) 281 ffts : 0.00s CPU 0.00s WALL ( 2 calls) 282 283 284 PHONON : 1.22s CPU 1.25s WALL 285 286 287 This run was terminated on: 14:57:48 7Feb2017 288 289=------------------------------------------------------------------------------= 290 JOB DONE. 291=------------------------------------------------------------------------------= 292