1 2 Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:53:27 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/ch4.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 2692 894 218 148229 28525 3560 31 Max 2693 895 219 148230 28526 3563 32 Sum 5385 1789 437 296459 57051 7123 33 34 35 negative rho (up, down): 3.527E-05 0.000E+00 36 37 Calculation of q = 0.0000000 0.0000000 0.0000000 38 39 40 41 bravais-lattice index = 1 42 lattice parameter (alat) = 15.0000 a.u. 43 unit-cell volume = 3375.0000 (a.u.)^3 44 number of atoms/cell = 5 45 number of atomic types = 2 46 kinetic-energy cut-off = 25.0000 Ry 47 charge density cut-off = 300.0000 Ry 48 convergence threshold = 4.0E-17 49 beta = 0.7000 50 number of iterations used = 4 51 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 52 53 54 celldm(1)= 15.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 55 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 56 57 crystal axes: (cart. coord. in units of alat) 58 a(1) = ( 1.0000 0.0000 0.0000 ) 59 a(2) = ( 0.0000 1.0000 0.0000 ) 60 a(3) = ( 0.0000 0.0000 1.0000 ) 61 62 reciprocal axes: (cart. coord. in units 2 pi/alat) 63 b(1) = ( 1.0000 0.0000 0.0000 ) 64 b(2) = ( 0.0000 1.0000 0.0000 ) 65 b(3) = ( 0.0000 0.0000 1.0000 ) 66 67 68 Atoms inside the unit cell: 69 70 Cartesian axes 71 72 site n. atom mass positions (alat units) 73 1 H 1.0079 tau( 1) = ( 0.08073 0.08073 0.08073 ) 74 2 H 1.0079 tau( 2) = ( -0.08073 -0.08073 0.08073 ) 75 3 H 1.0079 tau( 3) = ( 0.08073 -0.08073 -0.08073 ) 76 4 H 1.0079 tau( 4) = ( -0.08073 0.08073 -0.08073 ) 77 5 C 12.0107 tau( 5) = ( 0.00000 0.00000 0.00000 ) 78 79 Computing dynamical matrix for 80 q = ( 0.0000000 0.0000000 0.0000000 ) 81 82 25 Sym.Ops. (with q -> -q+G ) 83 84 85 G cutoff = 1709.7950 ( 148230 G-vectors) FFT grid: ( 90, 90, 90) 86 G cutoff = 569.9317 ( 28525 G-vectors) smooth grid: ( 48, 48, 48) 87 number of k points= 1 88 cart. coord. in units 2pi/alat 89 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 90 91 PseudoPot. # 1 for H read from file: 92 /home/pietro/espresso-svn/pseudo/H.pz-kjpaw.UPF 93 MD5 check sum: cc591b1df2b23d1817e99afd75b23f5a 94 Pseudo is Projector augmented-wave, Zval = 1.0 95 Generated using "atomic" code by A. Dal Corso (espresso distribution) 96 Shape of augmentation charge: PSQ 97 Using radial grid of 929 points, 2 beta functions with: 98 l(1) = 0 99 l(2) = 0 100 Q(r) pseudized with 0 coefficients 101 102 103 PseudoPot. # 2 for C read from file: 104 /home/pietro/espresso-svn/pseudo/C.pz-kjpaw.UPF 105 MD5 check sum: 414e6e825ae75add557e798061b49a04 106 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 107 Generated using "atomic" code by A. Dal Corso (espresso distribution) 108 Shape of augmentation charge: BESSEL 109 Using radial grid of 1073 points, 4 beta functions with: 110 l(1) = 0 111 l(2) = 0 112 l(3) = 1 113 l(4) = 1 114 Q(r) pseudized with 0 coefficients 115 116 117 Mode symmetry, T_d (-43m) point group: 118 119 120 Atomic displacements: 121 There are 6 irreducible representations 122 123 Representation 1 1 modes -A_1 G_1 P_1 To be done 124 125 Representation 2 2 modes -E G_12 P_3 To be done 126 127 Representation 3 3 modes -T_1 G_25 P_5 To be done 128 129 Representation 4 3 modes -T_2 G_15 P_4 To be done 130 131 Representation 5 3 modes -T_2 G_15 P_4 To be done 132 133 Representation 6 3 modes -T_2 G_15 P_4 To be done 134 135 136 137 Alpha used in Ewald sum = 2.8000 138 139 negative rho (up, down): 3.527E-05 0.000E+00 140 PHONON : 18.68s CPU 18.79s WALL 141 142 143 144 Representation # 1 mode # 1 145 146 Self-consistent Calculation 147 148 iter # 1 total cpu time : 20.3 secs av.it.: 5.0 149 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.420E-08 150 151 iter # 2 total cpu time : 21.9 secs av.it.: 10.0 152 thresh= 1.192E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.660E-09 153 154 iter # 3 total cpu time : 23.4 secs av.it.: 10.0 155 thresh= 9.829E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.924E-11 156 157 iter # 4 total cpu time : 25.0 secs av.it.: 9.0 158 thresh= 5.407E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.424E-12 159 160 iter # 5 total cpu time : 26.6 secs av.it.: 9.0 161 thresh= 2.535E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.600E-14 162 163 iter # 6 total cpu time : 28.2 secs av.it.: 10.0 164 thresh= 1.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.081E-17 165 166 iter # 7 total cpu time : 29.7 secs av.it.: 10.0 167 thresh= 8.415E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.222E-19 168 169 End of self-consistent calculation 170 171 Convergence has been achieved 172 173 174 Representation # 2 modes # 2 3 175 176 Self-consistent Calculation 177 178 iter # 1 total cpu time : 32.5 secs av.it.: 4.0 179 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.167E-10 180 181 iter # 2 total cpu time : 35.1 secs av.it.: 10.0 182 thresh= 1.472E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.563E-11 183 184 iter # 3 total cpu time : 37.7 secs av.it.: 10.0 185 thresh= 3.953E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.300E-13 186 187 iter # 4 total cpu time : 40.4 secs av.it.: 10.0 188 thresh= 3.606E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.271E-16 189 190 iter # 5 total cpu time : 42.9 secs av.it.: 10.0 191 thresh= 2.876E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.971E-17 192 193 End of self-consistent calculation 194 195 Convergence has been achieved 196 197 198 Representation # 3 modes # 4 5 6 199 200 Self-consistent Calculation 201 202 iter # 1 total cpu time : 46.8 secs av.it.: 4.0 203 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.205E-11 204 205 iter # 2 total cpu time : 50.3 secs av.it.: 10.0 206 thresh= 7.215E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.091E-12 207 208 iter # 3 total cpu time : 53.9 secs av.it.: 11.0 209 thresh= 2.256E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.696E-15 210 211 iter # 4 total cpu time : 57.4 secs av.it.: 11.0 212 thresh= 5.192E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.517E-16 213 214 iter # 5 total cpu time : 60.9 secs av.it.: 11.0 215 thresh= 1.231E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.270E-19 216 217 End of self-consistent calculation 218 219 Convergence has been achieved 220 221 222 Representation # 4 modes # 7 8 9 223 224 Self-consistent Calculation 225 226 iter # 1 total cpu time : 64.9 secs av.it.: 5.0 227 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10 228 229 iter # 2 total cpu time : 68.5 secs av.it.: 13.0 230 thresh= 1.143E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.580E-12 231 232 iter # 3 total cpu time : 72.1 secs av.it.: 12.0 233 thresh= 2.753E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.821E-13 234 235 iter # 4 total cpu time : 75.7 secs av.it.: 12.3 236 thresh= 4.267E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.993E-15 237 238 iter # 5 total cpu time : 79.5 secs av.it.: 12.0 239 thresh= 8.940E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.244E-16 240 241 iter # 6 total cpu time : 82.9 secs av.it.: 11.0 242 thresh= 1.116E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.711E-18 243 244 End of self-consistent calculation 245 246 Convergence has been achieved 247 248 249 Representation # 5 modes # 10 11 12 250 251 Self-consistent Calculation 252 253 iter # 1 total cpu time : 87.1 secs av.it.: 6.0 254 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.066E-08 255 256 iter # 2 total cpu time : 90.6 secs av.it.: 11.0 257 thresh= 1.437E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.938E-09 258 259 iter # 3 total cpu time : 94.2 secs av.it.: 11.0 260 thresh= 4.403E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.427E-11 261 262 iter # 4 total cpu time : 97.8 secs av.it.: 11.0 263 thresh= 9.180E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.524E-14 264 265 iter # 5 total cpu time : 101.5 secs av.it.: 11.0 266 thresh= 2.350E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.071E-15 267 268 iter # 6 total cpu time : 105.0 secs av.it.: 11.0 269 thresh= 3.272E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.595E-18 270 271 End of self-consistent calculation 272 273 Convergence has been achieved 274 275 276 Representation # 6 modes # 13 14 15 277 278 Self-consistent Calculation 279 280 iter # 1 total cpu time : 109.1 secs av.it.: 4.0 281 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.697E-10 282 283 iter # 2 total cpu time : 112.7 secs av.it.: 12.0 284 thresh= 1.642E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.834E-11 285 286 iter # 3 total cpu time : 116.5 secs av.it.: 12.0 287 thresh= 4.282E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.731E-13 288 289 iter # 4 total cpu time : 120.1 secs av.it.: 12.0 290 thresh= 9.864E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.116E-15 291 292 iter # 5 total cpu time : 123.7 secs av.it.: 12.0 293 thresh= 5.582E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.302E-16 294 295 iter # 6 total cpu time : 127.4 secs av.it.: 12.0 296 thresh= 1.141E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.725E-18 297 298 End of self-consistent calculation 299 300 Convergence has been achieved 301 302 Number of q in the star = 1 303 List of q in the star: 304 1 0.000000000 0.000000000 0.000000000 305 306 Diagonalizing the dynamical matrix 307 308 q = ( 0.000000000 0.000000000 0.000000000 ) 309 310 ************************************************************************** 311 freq ( 1) = -1.467260 [THz] = -48.942527 [cm-1] 312 freq ( 2) = -1.467260 [THz] = -48.942527 [cm-1] 313 freq ( 3) = -1.467260 [THz] = -48.942527 [cm-1] 314 freq ( 4) = 0.388520 [THz] = 12.959640 [cm-1] 315 freq ( 5) = 0.388520 [THz] = 12.959640 [cm-1] 316 freq ( 6) = 0.388520 [THz] = 12.959640 [cm-1] 317 freq ( 7) = 36.653664 [THz] = 1222.634616 [cm-1] 318 freq ( 8) = 36.653664 [THz] = 1222.634616 [cm-1] 319 freq ( 9) = 36.653664 [THz] = 1222.634616 [cm-1] 320 freq ( 10) = 43.568837 [THz] = 1453.299978 [cm-1] 321 freq ( 11) = 43.568837 [THz] = 1453.299978 [cm-1] 322 freq ( 12) = 88.949635 [THz] = 2967.040438 [cm-1] 323 freq ( 13) = 92.668163 [THz] = 3091.077195 [cm-1] 324 freq ( 14) = 92.668163 [THz] = 3091.077195 [cm-1] 325 freq ( 15) = 92.668163 [THz] = 3091.077195 [cm-1] 326 ************************************************************************** 327 328 Mode symmetry, T_d (-43m) point group: 329 330 freq ( 1 - 3) = -48.9 [cm-1] --> T_1 G_25 P_5 331 freq ( 4 - 6) = 13.0 [cm-1] --> T_2 G_15 P_4 I+R 332 freq ( 7 - 9) = 1222.6 [cm-1] --> T_2 G_15 P_4 I+R 333 freq ( 10 - 11) = 1453.3 [cm-1] --> E G_12 P_3 R 334 freq ( 12 - 12) = 2967.0 [cm-1] --> A_1 G_1 P_1 R 335 freq ( 13 - 15) = 3091.1 [cm-1] --> T_2 G_15 P_4 I+R 336 337 PHONON : 2m 5.68s CPU 2m 8.22s WALL 338 339 INITIALIZATION: 340 phq_setup : 0.08s CPU 0.08s WALL ( 1 calls) 341 phq_init : 17.45s CPU 17.53s WALL ( 1 calls) 342 343 phq_init : 17.45s CPU 17.53s WALL ( 1 calls) 344 set_drhoc : 6.94s CPU 6.94s WALL ( 3 calls) 345 init_vloc : 0.09s CPU 0.09s WALL ( 1 calls) 346 init_us_1 : 0.36s CPU 0.36s WALL ( 1 calls) 347 newd : 0.17s CPU 0.17s WALL ( 1 calls) 348 dvanqq : 3.44s CPU 3.44s WALL ( 1 calls) 349 drho : 1.76s CPU 1.83s WALL ( 1 calls) 350 351 DYNAMICAL MATRIX: 352 dynmat0 : 5.66s CPU 5.67s WALL ( 1 calls) 353 phqscf : 106.99s CPU 109.41s WALL ( 1 calls) 354 dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) 355 356 phqscf : 106.99s CPU 109.41s WALL ( 1 calls) 357 solve_linter : 106.74s CPU 109.07s WALL ( 6 calls) 358 drhodv : 0.25s CPU 0.24s WALL ( 6 calls) 359 360 dynmat0 : 5.66s CPU 5.67s WALL ( 1 calls) 361 dynmat_us : 0.42s CPU 0.43s WALL ( 1 calls) 362 d2ionq : 0.48s CPU 0.48s WALL ( 1 calls) 363 dynmatcc : 4.76s CPU 4.76s WALL ( 1 calls) 364 365 dynmat_us : 0.42s CPU 0.43s WALL ( 1 calls) 366 addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) 367 368 phqscf : 106.99s CPU 109.41s WALL ( 1 calls) 369 solve_linter : 106.74s CPU 109.07s WALL ( 6 calls) 370 371 solve_linter : 106.74s CPU 109.07s WALL ( 6 calls) 372 dvqpsi_us : 0.12s CPU 0.12s WALL ( 15 calls) 373 ortho : 0.10s CPU 0.09s WALL ( 86 calls) 374 cgsolve : 8.42s CPU 8.48s WALL ( 86 calls) 375 incdrhoscf : 0.46s CPU 0.49s WALL ( 86 calls) 376 addusddens : 9.10s CPU 9.25s WALL ( 41 calls) 377 vpsifft : 0.33s CPU 0.35s WALL ( 71 calls) 378 dv_of_drho : 4.01s CPU 4.00s WALL ( 86 calls) 379 mix_pot : 1.46s CPU 2.67s WALL ( 35 calls) 380 psymdvscf : 64.04s CPU 64.12s WALL ( 35 calls) 381 newdq : 10.75s CPU 10.80s WALL ( 35 calls) 382 adddvscf : 0.03s CPU 0.03s WALL ( 71 calls) 383 drhodvus : 0.19s CPU 0.33s WALL ( 6 calls) 384 385 dvqpsi_us : 0.12s CPU 0.12s WALL ( 15 calls) 386 dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 15 calls) 387 388 cgsolve : 8.42s CPU 8.48s WALL ( 86 calls) 389 ch_psi : 8.19s CPU 8.22s WALL ( 977 calls) 390 391 ch_psi : 8.19s CPU 8.22s WALL ( 977 calls) 392 h_psi : 6.77s CPU 6.83s WALL ( 977 calls) 393 last : 1.01s CPU 1.00s WALL ( 977 calls) 394 395 h_psi : 6.77s CPU 6.83s WALL ( 977 calls) 396 add_vuspsi : 0.40s CPU 0.34s WALL ( 977 calls) 397 398 incdrhoscf : 0.46s CPU 0.49s WALL ( 86 calls) 399 addusdbec : 0.04s CPU 0.05s WALL ( 101 calls) 400 401 drhodvus : 0.19s CPU 0.33s WALL ( 6 calls) 402 403 General routines 404 calbec : 0.96s CPU 0.94s WALL ( 2211 calls) 405 fft : 10.97s CPU 11.06s WALL ( 967 calls) 406 ffts : 0.26s CPU 0.29s WALL ( 308 calls) 407 fftw : 4.75s CPU 4.82s WALL ( 8644 calls) 408 davcio : 0.29s CPU 1.40s WALL ( 666 calls) 409 write_rec : 0.04s CPU 0.65s WALL ( 41 calls) 410 411 412 PHONON : 2m 5.68s CPU 2m 8.22s WALL 413 414 415 This run was terminated on: 14:55:35 7Feb2017 416 417=------------------------------------------------------------------------------= 418 JOB DONE. 419=------------------------------------------------------------------------------= 420