1 2 Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:57:38 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/silicon.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 PZ NOGX NOGC ( 1 1 0 0 0 0) 23 Any further DFT definition will be discarded 24 Please, verify this is what you really want 25 26 27 Parallelization info 28 -------------------- 29 sticks: dense smooth PW G-vecs: dense smooth PW 30 Min 126 126 42 1365 1365 264 31 Max 127 127 43 1368 1368 267 32 Sum 253 253 85 2733 2733 531 33 34 1 / 1 q-points for this run, from 1 to 1: 35 N xq(1) xq(2) xq(3) 36 1 0.000000000 0.000000000 0.000000000 37 38 39 Calculation of q = 0.0000000 0.0000000 0.0000000 40 41 Restart in Phonon calculation 42 43 44 45 bravais-lattice index = 2 46 lattice parameter (alat) = 10.2000 a.u. 47 unit-cell volume = 265.3020 (a.u.)^3 48 number of atoms/cell = 2 49 number of atomic types = 1 50 kinetic-energy cut-off = 18.0000 Ry 51 charge density cut-off = 72.0000 Ry 52 convergence threshold = 1.0E-14 53 beta = 0.7000 54 number of iterations used = 4 55 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 56 57 58 celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 59 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 60 61 crystal axes: (cart. coord. in units of alat) 62 a(1) = ( -0.5000 0.0000 0.5000 ) 63 a(2) = ( 0.0000 0.5000 0.5000 ) 64 a(3) = ( -0.5000 0.5000 0.0000 ) 65 66 reciprocal axes: (cart. coord. in units 2 pi/alat) 67 b(1) = ( -1.0000 -1.0000 1.0000 ) 68 b(2) = ( 1.0000 1.0000 1.0000 ) 69 b(3) = ( -1.0000 1.0000 -1.0000 ) 70 71 72 Atoms inside the unit cell: 73 74 Cartesian axes 75 76 site n. atom mass positions (alat units) 77 1 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 78 2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 ) 79 80 Computing dynamical matrix for 81 q = ( 0.0000000 0.0000000 0.0000000 ) 82 83 49 Sym.Ops. (with q -> -q+G ) 84 85 86 G cutoff = 189.7462 ( 1365 G-vectors) FFT grid: ( 20, 20, 20) 87 number of k points= 10 88 cart. coord. in units 2pi/alat 89 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 90 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 91 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 92 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 93 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 94 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 95 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 96 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 97 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 98 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 99 100 PseudoPot. # 1 for Si read from file: 101 /home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF 102 MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 103 Pseudo is Norm-conserving, Zval = 4.0 104 Generated by new atomic code, or converted to UPF format 105 Using radial grid of 431 points, 2 beta functions with: 106 l(1) = 0 107 l(2) = 1 108 109 Mode symmetry, O_h (m-3m) point group: 110 111 112 Electric field: 113 Dielectric constant 114 Born effective charges as d Force / d E 115 116 117 Atomic displacements: 118 There are 2 irreducible representations 119 120 Representation 1 3 modes -T_2g G_25' G_5+ To be done 121 122 Representation 2 3 modes -T_1u G_15 G_4- To be done 123 124 125 PHONON : 0.12s CPU 0.13s WALL 126 127 128 Dielectric constant in cartesian axis 129 130 ( 13.806445116 -0.000000000 -0.000000000 ) 131 ( -0.000000000 13.806445116 -0.000000000 ) 132 ( -0.000000000 -0.000000000 13.806445116 ) 133 134 Effective charges (d Force / dE) in cartesian axis 135 136 atom 1 Si 137 Ex ( -0.07569 0.00000 -0.00000 ) 138 Ey ( 0.00000 -0.07569 0.00000 ) 139 Ez ( -0.00000 0.00000 -0.07569 ) 140 atom 2 Si 141 Ex ( -0.07569 -0.00000 -0.00000 ) 142 Ey ( -0.00000 -0.07569 0.00000 ) 143 Ez ( -0.00000 0.00000 -0.07569 ) 144 145 146 Representation # 1 modes # 1 2 3 147 148 Self-consistent Calculation 149 150 iter # 4 total cpu time : 0.2 secs av.it.: 8.9 151 thresh= 5.767E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.408E-14 152 153 iter # 5 total cpu time : 0.4 secs av.it.: 9.4 154 thresh= 1.846E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.513E-16 155 156 End of self-consistent calculation 157 158 Convergence has been achieved 159 160 161 Representation # 2 modes # 4 5 6 162 163 Self-consistent Calculation 164 165 iter # 1 total cpu time : 0.4 secs av.it.: 4.8 166 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.333E-07 167 168 iter # 2 total cpu time : 0.6 secs av.it.: 9.4 169 thresh= 3.651E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.768E-09 170 171 iter # 3 total cpu time : 0.7 secs av.it.: 9.3 172 thresh= 6.905E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.400E-11 173 174 iter # 4 total cpu time : 0.8 secs av.it.: 9.2 175 thresh= 6.633E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.712E-14 176 177 iter # 5 total cpu time : 0.9 secs av.it.: 9.5 178 thresh= 3.116E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.315E-15 179 180 End of self-consistent calculation 181 182 Convergence has been achieved 183 184 Number of q in the star = 1 185 List of q in the star: 186 1 0.000000000 0.000000000 0.000000000 187 188 Dielectric constant in cartesian axis 189 190 ( 13.806445116 -0.000000000 -0.000000000 ) 191 ( -0.000000000 13.806445116 -0.000000000 ) 192 ( -0.000000000 -0.000000000 13.806445116 ) 193 194 Effective charges (d Force / dE) in cartesian axis 195 196 atom 1 Si 197 Ex ( -0.07569 0.00000 -0.00000 ) 198 Ey ( 0.00000 -0.07569 0.00000 ) 199 Ez ( -0.00000 0.00000 -0.07569 ) 200 atom 2 Si 201 Ex ( -0.07569 -0.00000 -0.00000 ) 202 Ey ( -0.00000 -0.07569 0.00000 ) 203 Ez ( -0.00000 0.00000 -0.07569 ) 204 205 Diagonalizing the dynamical matrix 206 207 q = ( 0.000000000 0.000000000 0.000000000 ) 208 209 ************************************************************************** 210 freq ( 1) = 0.098293 [THz] = 3.278704 [cm-1] 211 freq ( 2) = 0.098293 [THz] = 3.278704 [cm-1] 212 freq ( 3) = 0.098293 [THz] = 3.278704 [cm-1] 213 freq ( 4) = 15.294083 [THz] = 510.155704 [cm-1] 214 freq ( 5) = 15.294083 [THz] = 510.155704 [cm-1] 215 freq ( 6) = 15.294083 [THz] = 510.155704 [cm-1] 216 ************************************************************************** 217 218 Mode symmetry, O_h (m-3m) point group: 219 220 freq ( 1 - 3) = 3.3 [cm-1] --> T_1u G_15 G_4- I 221 freq ( 4 - 6) = 510.2 [cm-1] --> T_2g G_25' G_5+ R 222 223 PHONON : 0.89s CPU 0.92s WALL 224 225 INITIALIZATION: 226 phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) 227 phq_init : 0.01s CPU 0.01s WALL ( 1 calls) 228 229 phq_init : 0.01s CPU 0.01s WALL ( 1 calls) 230 init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) 231 init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) 232 233 DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: 234 235 DYNAMICAL MATRIX: 236 phqscf : 0.76s CPU 0.78s WALL ( 1 calls) 237 dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) 238 239 phqscf : 0.76s CPU 0.78s WALL ( 1 calls) 240 solve_linter : 0.76s CPU 0.78s WALL ( 2 calls) 241 drhodv : 0.01s CPU 0.01s WALL ( 2 calls) 242 243 244 245 phqscf : 0.76s CPU 0.78s WALL ( 1 calls) 246 solve_linter : 0.76s CPU 0.78s WALL ( 2 calls) 247 248 solve_linter : 0.76s CPU 0.78s WALL ( 2 calls) 249 dvqpsi_us : 0.00s CPU 0.01s WALL ( 30 calls) 250 ortho : 0.00s CPU 0.00s WALL ( 210 calls) 251 cgsolve : 0.45s CPU 0.47s WALL ( 210 calls) 252 incdrhoscf : 0.06s CPU 0.04s WALL ( 210 calls) 253 vpsifft : 0.03s CPU 0.03s WALL ( 180 calls) 254 dv_of_drho : 0.00s CPU 0.00s WALL ( 21 calls) 255 mix_pot : 0.00s CPU 0.01s WALL ( 7 calls) 256 psymdvscf : 0.19s CPU 0.19s WALL ( 7 calls) 257 258 dvqpsi_us : 0.00s CPU 0.01s WALL ( 30 calls) 259 dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 30 calls) 260 261 cgsolve : 0.45s CPU 0.47s WALL ( 210 calls) 262 ch_psi : 0.42s CPU 0.45s WALL ( 2080 calls) 263 264 ch_psi : 0.42s CPU 0.45s WALL ( 2080 calls) 265 h_psi : 0.36s CPU 0.39s WALL ( 2080 calls) 266 last : 0.05s CPU 0.05s WALL ( 2080 calls) 267 268 h_psi : 0.36s CPU 0.39s WALL ( 2080 calls) 269 add_vuspsi : 0.02s CPU 0.02s WALL ( 2080 calls) 270 271 incdrhoscf : 0.06s CPU 0.04s WALL ( 210 calls) 272 273 274 General routines 275 calbec : 0.04s CPU 0.05s WALL ( 4440 calls) 276 fft : 0.00s CPU 0.00s WALL ( 66 calls) 277 ffts : 0.00s CPU 0.00s WALL ( 42 calls) 278 fftw : 0.32s CPU 0.34s WALL ( 18514 calls) 279 davcio : 0.00s CPU 0.01s WALL ( 776 calls) 280 write_rec : 0.01s CPU 0.01s WALL ( 9 calls) 281 282 283 PHONON : 0.89s CPU 0.92s WALL 284 285 286 This run was terminated on: 14:57:39 7Feb2017 287 288=------------------------------------------------------------------------------= 289 JOB DONE. 290=------------------------------------------------------------------------------= 291