1 2 Program PHONON v.6.4.1 starts on 25Sep2019 at 11:17: 7 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 "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 8 URL http://www.quantum-espresso.org", 9 in publications or presentations arising from this work. More details at 10 http://www.quantum-espresso.org/quote 11 12 Parallel version (MPI), running on 1 processors 13 14 MPI processes distributed on 1 nodes 15 16 Reading data from directory: 17 ./gan.save/ 18 19 IMPORTANT: XC functional enforced from input : 20 Exchange-correlation= PZ 21 ( 1 1 0 0 0 0 0) 22 Any further DFT definition will be discarded 23 Please, verify this is what you really want 24 25 26 G-vector sticks info 27 -------------------- 28 sticks: dense smooth PW G-vecs: dense smooth PW 29 Sum 385 385 121 10179 10179 1761 30 31 32 Check: negative core charge= -0.000043 33 34 35 Dynamical matrices for ( 2, 2, 2) uniform grid of q-points 36 ( 4 q-points): 37 N xq(1) xq(2) xq(3) 38 1 0.000000000 0.000000000 0.000000000 39 2 0.000000000 0.000000000 -0.306767286 40 3 0.000000000 -0.577350269 0.000000000 41 4 0.000000000 -0.577350269 -0.306767286 42Eigenvectors exchange needed 1 3 43Eigenvectors exchange needed 3 4 44Eigenvectors exchange needed 5 9 45Eigenvectors exchange needed 5 10 46Eigenvectors exchange needed 6 9 47Eigenvectors exchange needed 7 10 48Eigenvectors exchange needed 9 11 49Eigenvectors exchange needed 9 12 50Eigenvectors exchange needed 10 11 51Eigenvectors exchange needed 11 12 52Eigenvectors exchange needed 1 7 53Eigenvectors exchange needed 3 9 54Eigenvectors exchange needed 5 11 55Eigenvectors exchange needed 7 8 56Eigenvectors exchange needed 9 10 57Eigenvectors exchange needed 11 12 58 59 Calculation of q = 0.0000000 0.0000000 0.0000000 60 61 --- 62 63 bravais-lattice index = 4 64 lattice parameter (alat) = 5.9612 a.u. 65 unit-cell volume = 299.0148 (a.u.)^3 66 number of atoms/cell = 4 67 number of atomic types = 2 68 kinetic-energy cut-off = 40.0000 Ry 69 charge density cut-off = 160.0000 Ry 70 convergence threshold = 1.0E-14 71 beta = 0.7000 72 number of iterations used = 4 73 Exchange-correlation= PZ 74 ( 1 1 0 0 0 0 0) 75 76 77 celldm(1)= 5.96120 celldm(2)= 0.00000 celldm(3)= 1.62990 78 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 79 80 crystal axes: (cart. coord. in units of alat) 81 a(1) = ( 1.0000 0.0000 0.0000 ) 82 a(2) = ( -0.5000 0.8660 0.0000 ) 83 a(3) = ( 0.0000 0.0000 1.6299 ) 84 85 reciprocal axes: (cart. coord. in units 2 pi/alat) 86 b(1) = ( 1.0000 0.5774 -0.0000 ) 87 b(2) = ( 0.0000 1.1547 0.0000 ) 88 b(3) = ( 0.0000 -0.0000 0.6135 ) 89 90 91 Atoms inside the unit cell: 92 93 Cartesian axes 94 95 site n. atom mass positions (alat units) 96 1 Ga 69.7230 tau( 1) = ( 0.50000 0.28868 0.00000 ) 97 2 N 14.0070 tau( 2) = ( 0.50000 0.28868 0.61359 ) 98 3 Ga 69.7230 tau( 3) = ( -0.00000 0.57735 0.81495 ) 99 4 N 14.0070 tau( 4) = ( -0.00000 0.57735 1.42854 ) 100 101 Computing dynamical matrix for 102 q = ( 0.0000000 0.0000000 0.0000000 ) 103 104 13 Sym.Ops. (with q -> -q+G ) 105 106 107 G cutoff = 144.0216 ( 10179 G-vectors) FFT grid: ( 25, 25, 40) 108 number of k points= 4 109 110 PseudoPot. # 1 for Ga read from file: 111 ./Ga-LDA.upf 112 MD5 check sum: 876592653117dae7654c8939816812b6 113 Pseudo is Norm-conserving + core correction, Zval = 13.0 114 Generated using ONCVPSP code by D. R. Hamann 115 Using radial grid of 1858 points, 6 beta functions with: 116 l(1) = 0 117 l(2) = 0 118 l(3) = 1 119 l(4) = 1 120 l(5) = 2 121 l(6) = 2 122 123 PseudoPot. # 2 for N read from file: 124 ./N-LDA.upf 125 MD5 check sum: 866fc8d98626a2fc4e4cda8444e99222 126 Pseudo is Norm-conserving + core correction, Zval = 5.0 127 Generated using ONCVPSP code by D. R. Hamann 128 Using radial grid of 1058 points, 4 beta functions with: 129 l(1) = 0 130 l(2) = 0 131 l(3) = 1 132 l(4) = 1 133 134 Mode symmetry, C_6v (6mm) point group: 135 136 137 Electric field: 138 Dielectric constant 139 Born effective charges in two ways 140 141 142 Atomic displacements: 143 There are 8 irreducible representations 144 145 Representation 1 1 modes -A_1 To be done 146 147 Representation 2 1 modes -A_1 To be done 148 149 Representation 3 1 modes -B_1 To be done 150 151 Representation 4 1 modes -B_1 To be done 152 153 Representation 5 2 modes -E_1 To be done 154 155 Representation 6 2 modes -E_1 To be done 156 157 Representation 7 2 modes -E_2 To be done 158 159 Representation 8 2 modes -E_2 To be done 160 161 162 163 Alpha used in Ewald sum = 1.5000 164 PHONON : 1.87s CPU 1.89s WALL 165 166 167 Electric Fields Calculation 168 169 iter # 1 total cpu time : 7.1 secs av.it.: 8.2 170 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.430E-07 171 172 iter # 2 total cpu time : 9.1 secs av.it.: 13.7 173 thresh= 8.019E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.863E-08 174 175 iter # 3 total cpu time : 11.2 secs av.it.: 13.5 176 thresh= 2.620E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.143E-09 177 178 iter # 4 total cpu time : 13.3 secs av.it.: 14.4 179 thresh= 3.381E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.286E-10 180 181 iter # 5 total cpu time : 15.3 secs av.it.: 13.7 182 thresh= 1.134E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.809E-12 183 184 iter # 6 total cpu time : 17.3 secs av.it.: 13.4 185 thresh= 2.968E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.442E-12 186 187 iter # 7 total cpu time : 19.3 secs av.it.: 13.5 188 thresh= 1.201E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.699E-14 189 190 iter # 8 total cpu time : 21.4 secs av.it.: 14.2 191 thresh= 2.168E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.961E-16 192 193 End of electric fields calculation 194 195 Dielectric constant in cartesian axis 196 197 ( 23.120050133 -0.000000000 0.000000000 ) 198 ( -0.000000000 23.120050133 0.000000000 ) 199 ( 0.000000000 0.000000000 17.229835008 ) 200 201 Effective charges (d Force / dE) in cartesian axis 202 203 atom 1 Ga 204 Ex ( 3.29242 -0.00000 0.00000 ) 205 Ey ( -0.00000 3.29242 0.00000 ) 206 Ez ( 0.00000 0.00000 3.60313 ) 207 atom 2 N 208 Ex ( -6.10353 0.00000 0.00000 ) 209 Ey ( -0.00000 -6.10353 -0.00000 ) 210 Ez ( 0.00000 0.00000 -3.50843 ) 211 atom 3 Ga 212 Ex ( 3.29242 0.00000 0.00000 ) 213 Ey ( 0.00000 3.29242 0.00000 ) 214 Ez ( 0.00000 -0.00000 3.60313 ) 215 atom 4 N 216 Ex ( -6.10353 -0.00000 0.00000 ) 217 Ey ( -0.00000 -6.10353 -0.00000 ) 218 Ez ( 0.00000 -0.00000 -3.50843 ) 219 220 221 Representation # 1 mode # 1 222 223 Self-consistent Calculation 224 225 iter # 1 total cpu time : 22.4 secs av.it.: 7.0 226 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.885E-06 227 228 iter # 2 total cpu time : 23.0 secs av.it.: 11.5 229 thresh= 2.210E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.894E-07 230 231 iter # 3 total cpu time : 23.6 secs av.it.: 12.2 232 thresh= 4.352E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.117E-09 233 234 iter # 4 total cpu time : 24.3 secs av.it.: 12.2 235 thresh= 6.416E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.869E-10 236 237 iter # 5 total cpu time : 24.9 secs av.it.: 11.8 238 thresh= 2.805E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.299E-11 239 240 iter # 6 total cpu time : 25.5 secs av.it.: 12.2 241 thresh= 7.280E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.880E-13 242 243 iter # 7 total cpu time : 26.1 secs av.it.: 12.0 244 thresh= 9.424E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.198E-14 245 246 iter # 8 total cpu time : 26.7 secs av.it.: 12.0 247 thresh= 2.280E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.413E-16 248 249 End of self-consistent calculation 250 251 Convergence has been achieved 252 253 254 Representation # 2 mode # 2 255 256 Self-consistent Calculation 257 258 iter # 1 total cpu time : 27.3 secs av.it.: 9.2 259 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.217E-05 260 261 iter # 2 total cpu time : 27.9 secs av.it.: 12.2 262 thresh= 7.223E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.708E-06 263 264 iter # 3 total cpu time : 28.5 secs av.it.: 12.2 265 thresh= 2.776E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.908E-08 266 267 iter # 4 total cpu time : 29.1 secs av.it.: 12.2 268 thresh= 2.628E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.173E-08 269 270 iter # 5 total cpu time : 29.7 secs av.it.: 11.8 271 thresh= 1.474E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.665E-11 272 273 iter # 6 total cpu time : 30.3 secs av.it.: 12.0 274 thresh= 8.164E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.896E-13 275 276 iter # 7 total cpu time : 30.9 secs av.it.: 11.8 277 thresh= 6.242E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.487E-14 278 279 iter # 8 total cpu time : 31.5 secs av.it.: 12.0 280 thresh= 1.220E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.856E-16 281 282 End of self-consistent calculation 283 284 Convergence has been achieved 285 286 287 Representation # 3 mode # 3 288 289 Self-consistent Calculation 290 291 iter # 1 total cpu time : 32.1 secs av.it.: 10.0 292 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.477E-04 293 294 iter # 2 total cpu time : 32.7 secs av.it.: 11.8 295 thresh= 2.734E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.215E-03 296 297 iter # 3 total cpu time : 33.3 secs av.it.: 10.8 298 thresh= 3.485E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.037E-06 299 300 iter # 4 total cpu time : 33.8 secs av.it.: 11.2 301 thresh= 2.835E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.621E-07 302 303 iter # 5 total cpu time : 34.4 secs av.it.: 11.0 304 thresh= 6.798E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.905E-09 305 306 iter # 6 total cpu time : 35.0 secs av.it.: 12.0 307 thresh= 8.310E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.148E-10 308 309 iter # 7 total cpu time : 35.6 secs av.it.: 11.5 310 thresh= 1.466E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-11 311 312 iter # 8 total cpu time : 36.2 secs av.it.: 12.2 313 thresh= 3.321E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.890E-12 314 315 iter # 9 total cpu time : 36.8 secs av.it.: 11.8 316 thresh= 2.982E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.238E-13 317 318 iter # 10 total cpu time : 37.4 secs av.it.: 11.2 319 thresh= 4.731E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.013E-14 320 321 iter # 11 total cpu time : 38.0 secs av.it.: 10.8 322 thresh= 1.419E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.240E-16 323 324 End of self-consistent calculation 325 326 Convergence has been achieved 327 328 329 Representation # 4 mode # 4 330 331 Self-consistent Calculation 332 333 iter # 1 total cpu time : 38.4 secs av.it.: 8.0 334 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.097E-04 335 336 iter # 2 total cpu time : 39.0 secs av.it.: 11.5 337 thresh= 1.047E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.335E-04 338 339 iter # 3 total cpu time : 39.6 secs av.it.: 10.8 340 thresh= 1.155E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.218E-07 341 342 iter # 4 total cpu time : 40.2 secs av.it.: 11.0 343 thresh= 9.601E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.935E-08 344 345 iter # 5 total cpu time : 40.8 secs av.it.: 11.2 346 thresh= 1.984E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.920E-09 347 348 iter # 6 total cpu time : 41.4 secs av.it.: 11.5 349 thresh= 4.382E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.172E-10 350 351 iter # 7 total cpu time : 42.0 secs av.it.: 11.2 352 thresh= 1.083E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.698E-12 353 354 iter # 8 total cpu time : 42.6 secs av.it.: 12.0 355 thresh= 1.303E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.266E-15 356 357 End of self-consistent calculation 358 359 Convergence has been achieved 360 361 362 Representation # 5 modes # 5 6 363 364 Self-consistent Calculation 365 366 iter # 1 total cpu time : 43.5 secs av.it.: 7.5 367 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.225E-06 368 369 iter # 2 total cpu time : 44.9 secs av.it.: 13.2 370 thresh= 1.107E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.518E-08 371 372 iter # 3 total cpu time : 46.3 secs av.it.: 13.8 373 thresh= 2.126E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.107E-10 374 375 iter # 4 total cpu time : 47.8 secs av.it.: 13.8 376 thresh= 2.471E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.578E-11 377 378 iter # 5 total cpu time : 49.2 secs av.it.: 13.9 379 thresh= 5.982E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.636E-13 380 381 iter # 6 total cpu time : 50.6 secs av.it.: 13.8 382 thresh= 8.739E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.426E-15 383 384 End of self-consistent calculation 385 386 Convergence has been achieved 387 388 389 Representation # 6 modes # 7 8 390 391 Self-consistent Calculation 392 393 iter # 1 total cpu time : 51.7 secs av.it.: 9.6 394 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.316E-05 395 396 iter # 2 total cpu time : 53.1 secs av.it.: 14.1 397 thresh= 3.628E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.935E-06 398 399 iter # 3 total cpu time : 54.5 secs av.it.: 13.6 400 thresh= 1.391E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.514E-09 401 402 iter # 4 total cpu time : 55.9 secs av.it.: 13.6 403 thresh= 9.227E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.898E-11 404 405 iter # 5 total cpu time : 57.2 secs av.it.: 13.2 406 thresh= 6.998E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.930E-12 407 408 iter # 6 total cpu time : 58.6 secs av.it.: 13.4 409 thresh= 1.389E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.471E-15 410 411 End of self-consistent calculation 412 413 Convergence has been achieved 414 415 416 Representation # 7 modes # 9 10 417 418 Self-consistent Calculation 419 420 iter # 1 total cpu time : 59.8 secs av.it.: 9.6 421 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.544E-05 422 423 iter # 2 total cpu time : 61.2 secs av.it.: 14.1 424 thresh= 3.930E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.733E-06 425 426 iter # 3 total cpu time : 62.6 secs av.it.: 13.8 427 thresh= 1.653E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.102E-09 428 429 iter # 4 total cpu time : 64.0 secs av.it.: 13.6 430 thresh= 9.001E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.373E-11 431 432 iter # 5 total cpu time : 65.2 secs av.it.: 12.6 433 thresh= 7.330E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.958E-12 434 435 iter # 6 total cpu time : 66.6 secs av.it.: 13.8 436 thresh= 1.990E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.074E-15 437 438 End of self-consistent calculation 439 440 Convergence has been achieved 441 442 443 Representation # 8 modes # 11 12 444 445 Self-consistent Calculation 446 447 iter # 1 total cpu time : 67.5 secs av.it.: 7.5 448 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.467E-06 449 450 iter # 2 total cpu time : 68.8 secs av.it.: 13.4 451 thresh= 1.211E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.867E-08 452 453 iter # 3 total cpu time : 70.2 secs av.it.: 13.6 454 thresh= 2.978E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.290E-09 455 456 iter # 4 total cpu time : 71.5 secs av.it.: 13.9 457 thresh= 4.785E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.006E-11 458 459 iter # 5 total cpu time : 72.9 secs av.it.: 13.4 460 thresh= 7.075E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.438E-13 461 462 iter # 6 total cpu time : 74.2 secs av.it.: 13.4 463 thresh= 8.024E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.526E-15 464 465 End of self-consistent calculation 466 467 Convergence has been achieved 468 469 Number of q in the star = 1 470 List of q in the star: 471 1 0.000000000 0.000000000 0.000000000 472 473 Dielectric constant in cartesian axis 474 475 ( 23.120050133 -0.000000000 0.000000000 ) 476 ( -0.000000000 23.120050133 0.000000000 ) 477 ( 0.000000000 0.000000000 17.229835008 ) 478 479 Effective charges (d Force / dE) in cartesian axis 480 481 atom 1 Ga 482 Ex ( 3.29242 -0.00000 0.00000 ) 483 Ey ( -0.00000 3.29242 0.00000 ) 484 Ez ( 0.00000 0.00000 3.60313 ) 485 atom 2 N 486 Ex ( -6.10353 0.00000 0.00000 ) 487 Ey ( -0.00000 -6.10353 -0.00000 ) 488 Ez ( 0.00000 0.00000 -3.50843 ) 489 atom 3 Ga 490 Ex ( 3.29242 0.00000 0.00000 ) 491 Ey ( 0.00000 3.29242 0.00000 ) 492 Ez ( 0.00000 -0.00000 3.60313 ) 493 atom 4 N 494 Ex ( -6.10353 -0.00000 0.00000 ) 495 Ey ( -0.00000 -6.10353 -0.00000 ) 496 Ez ( 0.00000 -0.00000 -3.50843 ) 497 498 Effective charges (d P / du) in cartesian axis 499 500 atom 1 Ga 501 Px ( 3.29210 -0.00000 0.00000 ) 502 Py ( -0.00000 3.29210 0.00000 ) 503 Pz ( 0.00000 0.00000 3.60324 ) 504 atom 2 N 505 Px ( -6.10322 -0.00000 0.00000 ) 506 Py ( -0.00000 -6.10322 -0.00000 ) 507 Pz ( 0.00000 -0.00000 -3.50839 ) 508 atom 3 Ga 509 Px ( 3.29210 0.00000 0.00000 ) 510 Py ( -0.00000 3.29210 0.00000 ) 511 Pz ( 0.00000 -0.00000 3.60324 ) 512 atom 4 N 513 Px ( -6.10322 -0.00000 0.00000 ) 514 Py ( 0.00000 -6.10322 -0.00000 ) 515 Pz ( 0.00000 0.00000 -3.50839 ) 516 517 Diagonalizing the dynamical matrix 518 519 q = ( 0.000000000 0.000000000 0.000000000 ) 520 521 ************************************************************************** 522 freq ( 1) = -0.417484 [THz] = -13.925752 [cm-1] 523 freq ( 2) = -0.417484 [THz] = -13.925752 [cm-1] 524 freq ( 3) = -0.123740 [THz] = -4.127517 [cm-1] 525 freq ( 4) = 5.001152 [THz] = 166.820489 [cm-1] 526 freq ( 5) = 5.001152 [THz] = 166.820489 [cm-1] 527 freq ( 6) = 11.284504 [THz] = 376.410548 [cm-1] 528 freq ( 7) = 17.190382 [THz] = 573.409425 [cm-1] 529 freq ( 8) = 18.501778 [THz] = 617.152898 [cm-1] 530 freq ( 9) = 18.501778 [THz] = 617.152898 [cm-1] 531 freq ( 10) = 18.537206 [THz] = 618.334642 [cm-1] 532 freq ( 11) = 18.537206 [THz] = 618.334642 [cm-1] 533 freq ( 12) = 20.581628 [THz] = 686.529219 [cm-1] 534 ************************************************************************** 535 536 Mode symmetry, C_6v (6mm) point group: 537 538 freq ( 1 - 2) = -13.9 [cm-1] --> E_1 I+R 539 freq ( 3 - 3) = -4.1 [cm-1] --> A_1 I+R 540 freq ( 4 - 5) = 166.8 [cm-1] --> E_2 R 541 freq ( 6 - 6) = 376.4 [cm-1] --> B_1 542 freq ( 7 - 7) = 573.4 [cm-1] --> A_1 I+R 543 freq ( 8 - 9) = 617.2 [cm-1] --> E_2 R 544 freq ( 10 - 11) = 618.3 [cm-1] --> E_1 I+R 545 freq ( 12 - 12) = 686.5 [cm-1] --> B_1 546 547 Calculation of q = 0.0000000 0.0000000 -0.3067673 548 549 Subspace diagonalization in iterative solution of the eigenvalue problem: 550 a serial algorithm will be used 551 552 553 G-vector sticks info 554 -------------------- 555 sticks: dense smooth PW G-vecs: dense smooth PW 556 Sum 385 385 121 10179 10179 1871 557 558 559 Title: 560 --- 561 562 563 bravais-lattice index = 4 564 lattice parameter (alat) = 5.9612 a.u. 565 unit-cell volume = 299.0148 (a.u.)^3 566 number of atoms/cell = 4 567 number of atomic types = 2 568 number of electrons = 36.00 569 number of Kohn-Sham states= 18 570 kinetic-energy cutoff = 40.0000 Ry 571 charge density cutoff = 160.0000 Ry 572 Exchange-correlation= PZ 573 ( 1 1 0 0 0 0 0) 574 575 celldm(1)= 5.961200 celldm(2)= 0.000000 celldm(3)= 1.629900 576 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 577 578 crystal axes: (cart. coord. in units of alat) 579 a(1) = ( 1.000000 0.000000 0.000000 ) 580 a(2) = ( -0.500000 0.866025 0.000000 ) 581 a(3) = ( 0.000000 0.000000 1.629900 ) 582 583 reciprocal axes: (cart. coord. in units 2 pi/alat) 584 b(1) = ( 1.000000 0.577350 -0.000000 ) 585 b(2) = ( 0.000000 1.154701 0.000000 ) 586 b(3) = ( 0.000000 -0.000000 0.613535 ) 587 588 589 PseudoPot. # 1 for Ga read from file: 590 ./Ga-LDA.upf 591 MD5 check sum: 876592653117dae7654c8939816812b6 592 Pseudo is Norm-conserving + core correction, Zval = 13.0 593 Generated using ONCVPSP code by D. R. Hamann 594 Using radial grid of 1858 points, 6 beta functions with: 595 l(1) = 0 596 l(2) = 0 597 l(3) = 1 598 l(4) = 1 599 l(5) = 2 600 l(6) = 2 601 602 PseudoPot. # 2 for N read from file: 603 ./N-LDA.upf 604 MD5 check sum: 866fc8d98626a2fc4e4cda8444e99222 605 Pseudo is Norm-conserving + core correction, Zval = 5.0 606 Generated using ONCVPSP code by D. R. Hamann 607 Using radial grid of 1058 points, 4 beta functions with: 608 l(1) = 0 609 l(2) = 0 610 l(3) = 1 611 l(4) = 1 612 613 atomic species valence mass pseudopotential 614 Ga 13.00 69.72300 Ga( 1.00) 615 N 5.00 14.00700 N ( 1.00) 616 617 12 Sym. Ops. (no inversion) found 618 619 620 621 Cartesian axes 622 623 site n. atom positions (alat units) 624 1 Ga tau( 1) = ( 0.5000000 0.2886751 0.0000000 ) 625 2 N tau( 2) = ( 0.5000000 0.2886751 0.6135889 ) 626 3 Ga tau( 3) = ( -0.0000000 0.5773503 0.8149500 ) 627 4 N tau( 4) = ( -0.0000000 0.5773503 1.4285389 ) 628 629 number of k points= 8 630 cart. coord. in units 2pi/alat 631 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 632 k( 2) = ( 0.0000000 0.0000000 -0.3067673), wk = 0.0000000 633 k( 3) = ( 0.0000000 0.0000000 -0.3067673), wk = 0.2500000 634 k( 4) = ( 0.0000000 0.0000000 -0.6135346), wk = 0.0000000 635 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.7500000 636 k( 6) = ( 0.0000000 -0.5773503 -0.3067673), wk = 0.0000000 637 k( 7) = ( 0.0000000 -0.5773503 -0.3067673), wk = 0.7500000 638 k( 8) = ( 0.0000000 -0.5773503 -0.6135346), wk = 0.0000000 639 640 Dense grid: 10179 G-vectors FFT dimensions: ( 25, 25, 40) 641 642 Estimated max dynamical RAM per process > 9.84 MB 643 644 Check: negative core charge= -0.000043 645 646 The potential is recalculated from file : 647 ./_ph0/gan.q_2/gan.save/charge-density 648 649 Starting wfcs are 26 atomic wfcs 650 651 Band Structure Calculation 652 Davidson diagonalization with overlap 653 654 ethr = 2.78E-11, avg # of iterations = 12.5 655 656 total cpu time spent up to now is 1.2 secs 657 658 End of band structure calculation 659 660 k = 0.0000 0.0000 0.0000 ( 1279 PWs) bands (ev): 661 662 -5.1222 -5.1218 -4.1483 -4.1483 -4.1119 -4.1119 -3.9178 -3.9044 663 -3.9044 -3.5337 -3.5337 -1.4874 3.6171 10.2039 10.2039 11.2396 664 11.3819 11.3819 665 666 k = 0.0000 0.0000-0.3068 ( 1244 PWs) bands (ev): 667 668 -4.8119 -4.8119 -3.7210 -3.7210 -3.7210 -3.7210 -3.4570 -3.4570 669 -3.4570 -3.4570 -3.0734 -3.0734 7.1942 7.1942 10.8356 10.8356 670 10.8356 10.8356 671 672 k = 0.0000 0.0000-0.3068 ( 1244 PWs) bands (ev): 673 674 -4.8119 -4.8119 -3.7210 -3.7210 -3.7210 -3.7210 -3.4570 -3.4570 675 -3.4570 -3.4570 -3.0734 -3.0734 7.1942 7.1942 10.8356 10.8356 676 10.8356 10.8356 677 678 k = 0.0000 0.0000-0.6135 ( 1279 PWs) bands (ev): 679 680 -5.1222 -5.1218 -4.1483 -4.1483 -4.1119 -4.1119 -3.9178 -3.9044 681 -3.9044 -3.5337 -3.5337 -1.4874 3.6171 10.2039 10.2039 11.2396 682 11.3819 11.3819 683 684 k = 0.0000-0.5774 0.0000 ( 1276 PWs) bands (ev): 685 686 -5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339 687 -3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721 688 8.8451 10.2551 689 690 k = 0.0000-0.5774-0.3068 ( 1276 PWs) bands (ev): 691 692 -4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847 693 -3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693 694 9.2024 9.2024 695 696 k = 0.0000-0.5774-0.3068 ( 1276 PWs) bands (ev): 697 698 -4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847 699 -3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693 700 9.2024 9.2024 701 702 k = 0.0000-0.5774-0.6135 ( 1276 PWs) bands (ev): 703 704 -5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339 705 -3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721 706 8.8451 10.2551 707 708 highest occupied level (ev): 11.3819 709 710 Writing output data file ./_ph0/gan.q_2/gan.save/ 711 712 --- 713 714 bravais-lattice index = 4 715 lattice parameter (alat) = 5.9612 a.u. 716 unit-cell volume = 299.0148 (a.u.)^3 717 number of atoms/cell = 4 718 number of atomic types = 2 719 kinetic-energy cut-off = 40.0000 Ry 720 charge density cut-off = 160.0000 Ry 721 convergence threshold = 1.0E-14 722 beta = 0.7000 723 number of iterations used = 4 724 Exchange-correlation= PZ 725 ( 1 1 0 0 0 0 0) 726 727 728 celldm(1)= 5.96120 celldm(2)= 0.00000 celldm(3)= 1.62990 729 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 730 731 crystal axes: (cart. coord. in units of alat) 732 a(1) = ( 1.0000 0.0000 0.0000 ) 733 a(2) = ( -0.5000 0.8660 0.0000 ) 734 a(3) = ( 0.0000 0.0000 1.6299 ) 735 736 reciprocal axes: (cart. coord. in units 2 pi/alat) 737 b(1) = ( 1.0000 0.5774 -0.0000 ) 738 b(2) = ( 0.0000 1.1547 0.0000 ) 739 b(3) = ( 0.0000 -0.0000 0.6135 ) 740 741 742 Atoms inside the unit cell: 743 744 Cartesian axes 745 746 site n. atom mass positions (alat units) 747 1 Ga 69.7230 tau( 1) = ( 0.50000 0.28868 0.00000 ) 748 2 N 14.0070 tau( 2) = ( 0.50000 0.28868 0.61359 ) 749 3 Ga 69.7230 tau( 3) = ( -0.00000 0.57735 0.81495 ) 750 4 N 14.0070 tau( 4) = ( -0.00000 0.57735 1.42854 ) 751 752 Computing dynamical matrix for 753 q = ( 0.0000000 0.0000000 -0.3067673 ) 754 755 13 Sym.Ops. (with q -> -q+G ) 756 757 758 G cutoff = 144.0216 ( 10179 G-vectors) FFT grid: ( 25, 25, 40) 759 number of k points= 8 760 761 PseudoPot. # 1 for Ga read from file: 762 ./Ga-LDA.upf 763 MD5 check sum: 876592653117dae7654c8939816812b6 764 Pseudo is Norm-conserving + core correction, Zval = 13.0 765 Generated using ONCVPSP code by D. R. Hamann 766 Using radial grid of 1858 points, 6 beta functions with: 767 l(1) = 0 768 l(2) = 0 769 l(3) = 1 770 l(4) = 1 771 l(5) = 2 772 l(6) = 2 773 774 PseudoPot. # 2 for N read from file: 775 ./N-LDA.upf 776 MD5 check sum: 866fc8d98626a2fc4e4cda8444e99222 777 Pseudo is Norm-conserving + core correction, Zval = 5.0 778 Generated using ONCVPSP code by D. R. Hamann 779 Using radial grid of 1058 points, 4 beta functions with: 780 l(1) = 0 781 l(2) = 0 782 l(3) = 1 783 l(4) = 1 784 785 Mode symmetry, C_6v (6mm) point group: 786 787 788 Atomic displacements: 789 There are 4 irreducible representations 790 791 Representation 1 2 modes -A_1 To be done 792 793 Representation 2 2 modes -A_1 To be done 794 795 Representation 3 4 modes -E_1 To be done 796 797 Representation 4 4 modes -E_1 To be done 798 799 800 801 Alpha used in Ewald sum = 1.5000 802 PHONON : 1m16.13s CPU 1m16.90s WALL 803 804 805 806 Representation # 1 modes # 1 2 807 808 Self-consistent Calculation 809 810 iter # 1 total cpu time : 77.8 secs av.it.: 8.1 811 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.851E-04 812 813 iter # 2 total cpu time : 79.1 secs av.it.: 11.8 814 thresh= 1.360E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.932E-04 815 816 iter # 3 total cpu time : 80.2 secs av.it.: 10.5 817 thresh= 2.989E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.048E-07 818 819 iter # 4 total cpu time : 81.5 secs av.it.: 12.5 820 thresh= 8.395E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.622E-07 821 822 iter # 5 total cpu time : 82.8 secs av.it.: 11.8 823 thresh= 4.027E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.495E-10 824 825 iter # 6 total cpu time : 84.1 secs av.it.: 13.1 826 thresh= 2.120E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.161E-10 827 828 iter # 7 total cpu time : 85.3 secs av.it.: 11.5 829 thresh= 1.077E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.835E-11 830 831 iter # 8 total cpu time : 86.6 secs av.it.: 11.8 832 thresh= 8.268E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.404E-12 833 834 iter # 9 total cpu time : 87.8 secs av.it.: 12.0 835 thresh= 1.845E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.917E-14 836 837 iter # 10 total cpu time : 89.1 secs av.it.: 12.8 838 thresh= 1.385E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.581E-15 839 840 End of self-consistent calculation 841 842 Convergence has been achieved 843 844 845 Representation # 2 modes # 3 4 846 847 Self-consistent Calculation 848 849 iter # 1 total cpu time : 90.3 secs av.it.: 10.2 850 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.130E-03 851 852 iter # 2 total cpu time : 91.6 secs av.it.: 12.5 853 thresh= 3.361E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.013E-03 854 855 iter # 3 total cpu time : 92.7 secs av.it.: 10.5 856 thresh= 7.754E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.721E-06 857 858 iter # 4 total cpu time : 94.0 secs av.it.: 13.5 859 thresh= 1.312E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.346E-07 860 861 iter # 5 total cpu time : 95.2 secs av.it.: 11.8 862 thresh= 7.312E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.891E-08 863 864 iter # 6 total cpu time : 96.5 secs av.it.: 12.4 865 thresh= 1.375E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.015E-10 866 867 iter # 7 total cpu time : 97.8 secs av.it.: 12.8 868 thresh= 1.736E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.198E-09 869 870 iter # 8 total cpu time : 99.0 secs av.it.: 11.5 871 thresh= 3.461E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.473E-12 872 873 iter # 9 total cpu time : 100.3 secs av.it.: 12.5 874 thresh= 2.544E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.987E-13 875 876 iter # 10 total cpu time : 101.6 secs av.it.: 12.5 877 thresh= 9.994E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.047E-15 878 879 End of self-consistent calculation 880 881 Convergence has been achieved 882 883 884 Representation # 3 modes # 5 6 7 8 885 886 Self-consistent Calculation 887 888 iter # 1 total cpu time : 103.5 secs av.it.: 7.8 889 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.339E-07 890 891 iter # 2 total cpu time : 106.5 secs av.it.: 15.1 892 thresh= 5.779E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.557E-08 893 894 iter # 3 total cpu time : 109.6 secs av.it.: 15.2 895 thresh= 1.248E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.700E-10 896 897 iter # 4 total cpu time : 112.6 secs av.it.: 15.2 898 thresh= 1.924E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.343E-11 899 900 iter # 5 total cpu time : 115.6 secs av.it.: 15.1 901 thresh= 3.665E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.517E-13 902 903 iter # 6 total cpu time : 118.6 secs av.it.: 15.0 904 thresh= 3.895E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.196E-16 905 906 End of self-consistent calculation 907 908 Convergence has been achieved 909 910 911 Representation # 4 modes # 9 10 11 12 912 913 Self-consistent Calculation 914 915 iter # 1 total cpu time : 120.9 secs av.it.: 10.0 916 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.559E-06 917 918 iter # 2 total cpu time : 123.9 secs av.it.: 15.6 919 thresh= 1.886E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.733E-07 920 921 iter # 3 total cpu time : 126.9 secs av.it.: 15.1 922 thresh= 7.572E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-09 923 924 iter # 4 total cpu time : 129.9 secs av.it.: 15.2 925 thresh= 4.583E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.354E-11 926 927 iter # 5 total cpu time : 132.8 secs av.it.: 14.2 928 thresh= 3.679E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.695E-13 929 930 iter # 6 total cpu time : 135.9 secs av.it.: 15.1 931 thresh= 9.325E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.202E-15 932 933 End of self-consistent calculation 934 935 Convergence has been achieved 936 937 Number of q in the star = 1 938 List of q in the star: 939 1 0.000000000 0.000000000 -0.306767286 940 941 Diagonalizing the dynamical matrix 942 943 q = ( 0.000000000 0.000000000 -0.306767286 ) 944 945 ************************************************************************** 946 freq ( 1) = 4.581940 [THz] = 152.837060 [cm-1] 947 freq ( 2) = 4.581940 [THz] = 152.837060 [cm-1] 948 freq ( 3) = 4.581940 [THz] = 152.837060 [cm-1] 949 freq ( 4) = 4.581940 [THz] = 152.837060 [cm-1] 950 freq ( 5) = 8.798748 [THz] = 293.494651 [cm-1] 951 freq ( 6) = 8.798748 [THz] = 293.494651 [cm-1] 952 freq ( 7) = 18.566748 [THz] = 619.320060 [cm-1] 953 freq ( 8) = 18.566748 [THz] = 619.320060 [cm-1] 954 freq ( 9) = 18.566748 [THz] = 619.320060 [cm-1] 955 freq ( 10) = 18.566748 [THz] = 619.320060 [cm-1] 956 freq ( 11) = 21.792569 [THz] = 726.921846 [cm-1] 957 freq ( 12) = 21.792569 [THz] = 726.921846 [cm-1] 958 ************************************************************************** 959 960 Mode symmetry, C_6v (6mm) point group: 961 962 freq ( 1 - 2) = 152.8 [cm-1] --> E_1 963 freq ( 3 - 4) = 152.8 [cm-1] --> E_2 964 freq ( 5 - 5) = 293.5 [cm-1] --> A_1 965 freq ( 6 - 6) = 293.5 [cm-1] --> B_1 966 freq ( 7 - 8) = 619.3 [cm-1] --> E_1 967 freq ( 9 - 10) = 619.3 [cm-1] --> E_2 968 freq ( 11 - 11) = 726.9 [cm-1] --> A_1 969 freq ( 12 - 12) = 726.9 [cm-1] --> B_1 970 971 Calculation of q = 0.0000000 -0.5773503 0.0000000 972 973 G-vector sticks info 974 -------------------- 975 sticks: dense smooth PW G-vecs: dense smooth PW 976 Sum 385 385 139 10179 10179 2189 977 978 979 Title: 980 --- 981 982 983 bravais-lattice index = 4 984 lattice parameter (alat) = 5.9612 a.u. 985 unit-cell volume = 299.0148 (a.u.)^3 986 number of atoms/cell = 4 987 number of atomic types = 2 988 number of electrons = 36.00 989 number of Kohn-Sham states= 18 990 kinetic-energy cutoff = 40.0000 Ry 991 charge density cutoff = 160.0000 Ry 992 Exchange-correlation= PZ 993 ( 1 1 0 0 0 0 0) 994 995 celldm(1)= 5.961200 celldm(2)= 0.000000 celldm(3)= 1.629900 996 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 997 998 crystal axes: (cart. coord. in units of alat) 999 a(1) = ( 1.000000 0.000000 0.000000 ) 1000 a(2) = ( -0.500000 0.866025 0.000000 ) 1001 a(3) = ( 0.000000 0.000000 1.629900 ) 1002 1003 reciprocal axes: (cart. coord. in units 2 pi/alat) 1004 b(1) = ( 1.000000 0.577350 -0.000000 ) 1005 b(2) = ( 0.000000 1.154701 0.000000 ) 1006 b(3) = ( 0.000000 -0.000000 0.613535 ) 1007 1008 1009 PseudoPot. # 1 for Ga read from file: 1010 ./Ga-LDA.upf 1011 MD5 check sum: 876592653117dae7654c8939816812b6 1012 Pseudo is Norm-conserving + core correction, Zval = 13.0 1013 Generated using ONCVPSP code by D. R. Hamann 1014 Using radial grid of 1858 points, 6 beta functions with: 1015 l(1) = 0 1016 l(2) = 0 1017 l(3) = 1 1018 l(4) = 1 1019 l(5) = 2 1020 l(6) = 2 1021 1022 PseudoPot. # 2 for N read from file: 1023 ./N-LDA.upf 1024 MD5 check sum: 866fc8d98626a2fc4e4cda8444e99222 1025 Pseudo is Norm-conserving + core correction, Zval = 5.0 1026 Generated using ONCVPSP code by D. R. Hamann 1027 Using radial grid of 1058 points, 4 beta functions with: 1028 l(1) = 0 1029 l(2) = 0 1030 l(3) = 1 1031 l(4) = 1 1032 1033 atomic species valence mass pseudopotential 1034 Ga 13.00 69.72300 Ga( 1.00) 1035 N 5.00 14.00700 N ( 1.00) 1036 1037 12 Sym. Ops. (no inversion) found 1038 1039 1040 1041 Cartesian axes 1042 1043 site n. atom positions (alat units) 1044 1 Ga tau( 1) = ( 0.5000000 0.2886751 0.0000000 ) 1045 2 N tau( 2) = ( 0.5000000 0.2886751 0.6135889 ) 1046 3 Ga tau( 3) = ( -0.0000000 0.5773503 0.8149500 ) 1047 4 N tau( 4) = ( -0.0000000 0.5773503 1.4285389 ) 1048 1049 number of k points= 12 1050 cart. coord. in units 2pi/alat 1051 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 1052 k( 2) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0000000 1053 k( 3) = ( 0.0000000 0.0000000 -0.3067673), wk = 0.2500000 1054 k( 4) = ( 0.0000000 -0.5773503 -0.3067673), wk = 0.0000000 1055 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.2500000 1056 k( 6) = ( 0.0000000 -1.1547005 0.0000000), wk = 0.0000000 1057 k( 7) = ( 0.0000000 -0.5773503 -0.3067673), wk = 0.2500000 1058 k( 8) = ( 0.0000000 -1.1547005 -0.3067673), wk = 0.0000000 1059 k( 9) = ( 0.5000000 0.2886751 0.0000000), wk = 0.5000000 1060 k( 10) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0000000 1061 k( 11) = ( 0.5000000 0.2886751 -0.3067673), wk = 0.5000000 1062 k( 12) = ( 0.5000000 -0.2886751 -0.3067673), wk = 0.0000000 1063 1064 Dense grid: 10179 G-vectors FFT dimensions: ( 25, 25, 40) 1065 1066 Estimated max dynamical RAM per process > 9.88 MB 1067 1068 Check: negative core charge= -0.000043 1069 1070 The potential is recalculated from file : 1071 ./_ph0/gan.q_3/gan.save/charge-density 1072 1073 Starting wfcs are 26 atomic wfcs 1074 1075 Band Structure Calculation 1076 Davidson diagonalization with overlap 1077 1078 ethr = 2.78E-11, avg # of iterations = 12.3 1079 1080 total cpu time spent up to now is 3.0 secs 1081 1082 End of band structure calculation 1083 1084 k = 0.0000 0.0000 0.0000 ( 1279 PWs) bands (ev): 1085 1086 -5.1222 -5.1218 -4.1483 -4.1483 -4.1119 -4.1119 -3.9178 -3.9044 1087 -3.9044 -3.5337 -3.5337 -1.4874 3.6171 10.2039 10.2039 11.2396 1088 11.3819 11.3819 1089 1090 k = 0.0000-0.5774 0.0000 ( 1276 PWs) bands (ev): 1091 1092 -5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339 1093 -3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721 1094 8.8451 10.2551 1095 1096 k = 0.0000 0.0000-0.3068 ( 1244 PWs) bands (ev): 1097 1098 -4.8119 -4.8119 -3.7210 -3.7210 -3.7210 -3.7210 -3.4570 -3.4570 1099 -3.4570 -3.4570 -3.0734 -3.0734 7.1942 7.1942 10.8356 10.8356 1100 10.8356 10.8356 1101 1102 k = 0.0000-0.5774-0.3068 ( 1276 PWs) bands (ev): 1103 1104 -4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847 1105 -3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693 1106 9.2024 9.2024 1107 1108 k = 0.0000-0.5774 0.0000 ( 1276 PWs) bands (ev): 1109 1110 -5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339 1111 -3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721 1112 8.8451 10.2551 1113 1114 k = 0.0000-1.1547 0.0000 ( 1279 PWs) bands (ev): 1115 1116 -5.1222 -5.1218 -4.1483 -4.1483 -4.1119 -4.1119 -3.9178 -3.9044 1117 -3.9044 -3.5337 -3.5337 -1.4874 3.6171 10.2039 10.2039 11.2396 1118 11.3819 11.3819 1119 1120 k = 0.0000-0.5774-0.3068 ( 1276 PWs) bands (ev): 1121 1122 -4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847 1123 -3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693 1124 9.2024 9.2024 1125 1126 k = 0.0000-1.1547-0.3068 ( 1244 PWs) bands (ev): 1127 1128 -4.8119 -4.8119 -3.7210 -3.7210 -3.7210 -3.7210 -3.4570 -3.4570 1129 -3.4570 -3.4570 -3.0734 -3.0734 7.1942 7.1942 10.8356 10.8356 1130 10.8356 10.8356 1131 1132 k = 0.5000 0.2887 0.0000 ( 1276 PWs) bands (ev): 1133 1134 -5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339 1135 -3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721 1136 8.8451 10.2551 1137 1138 k = 0.5000-0.2887 0.0000 ( 1276 PWs) bands (ev): 1139 1140 -5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339 1141 -3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721 1142 8.8451 10.2551 1143 1144 k = 0.5000 0.2887-0.3068 ( 1276 PWs) bands (ev): 1145 1146 -4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847 1147 -3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693 1148 9.2024 9.2024 1149 1150 k = 0.5000-0.2887-0.3068 ( 1276 PWs) bands (ev): 1151 1152 -4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847 1153 -3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693 1154 9.2024 9.2024 1155 1156 highest occupied level (ev): 11.3819 1157 1158 Writing output data file ./_ph0/gan.q_3/gan.save/ 1159 1160 --- 1161 1162 bravais-lattice index = 4 1163 lattice parameter (alat) = 5.9612 a.u. 1164 unit-cell volume = 299.0148 (a.u.)^3 1165 number of atoms/cell = 4 1166 number of atomic types = 2 1167 kinetic-energy cut-off = 40.0000 Ry 1168 charge density cut-off = 160.0000 Ry 1169 convergence threshold = 1.0E-14 1170 beta = 0.7000 1171 number of iterations used = 4 1172 Exchange-correlation= PZ 1173 ( 1 1 0 0 0 0 0) 1174 1175 1176 celldm(1)= 5.96120 celldm(2)= 0.00000 celldm(3)= 1.62990 1177 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 1178 1179 crystal axes: (cart. coord. in units of alat) 1180 a(1) = ( 1.0000 0.0000 0.0000 ) 1181 a(2) = ( -0.5000 0.8660 0.0000 ) 1182 a(3) = ( 0.0000 0.0000 1.6299 ) 1183 1184 reciprocal axes: (cart. coord. in units 2 pi/alat) 1185 b(1) = ( 1.0000 0.5774 -0.0000 ) 1186 b(2) = ( 0.0000 1.1547 0.0000 ) 1187 b(3) = ( 0.0000 -0.0000 0.6135 ) 1188 1189 1190 Atoms inside the unit cell: 1191 1192 Cartesian axes 1193 1194 site n. atom mass positions (alat units) 1195 1 Ga 69.7230 tau( 1) = ( 0.50000 0.28868 0.00000 ) 1196 2 N 14.0070 tau( 2) = ( 0.50000 0.28868 0.61359 ) 1197 3 Ga 69.7230 tau( 3) = ( -0.00000 0.57735 0.81495 ) 1198 4 N 14.0070 tau( 4) = ( -0.00000 0.57735 1.42854 ) 1199 1200 Computing dynamical matrix for 1201 q = ( 0.0000000 -0.5773503 0.0000000 ) 1202 1203 5 Sym.Ops. (with q -> -q+G ) 1204 1205 1206 G cutoff = 144.0216 ( 10179 G-vectors) FFT grid: ( 25, 25, 40) 1207 number of k points= 12 1208 1209 PseudoPot. # 1 for Ga read from file: 1210 ./Ga-LDA.upf 1211 MD5 check sum: 876592653117dae7654c8939816812b6 1212 Pseudo is Norm-conserving + core correction, Zval = 13.0 1213 Generated using ONCVPSP code by D. R. Hamann 1214 Using radial grid of 1858 points, 6 beta functions with: 1215 l(1) = 0 1216 l(2) = 0 1217 l(3) = 1 1218 l(4) = 1 1219 l(5) = 2 1220 l(6) = 2 1221 1222 PseudoPot. # 2 for N read from file: 1223 ./N-LDA.upf 1224 MD5 check sum: 866fc8d98626a2fc4e4cda8444e99222 1225 Pseudo is Norm-conserving + core correction, Zval = 5.0 1226 Generated using ONCVPSP code by D. R. Hamann 1227 Using radial grid of 1058 points, 4 beta functions with: 1228 l(1) = 0 1229 l(2) = 0 1230 l(3) = 1 1231 l(4) = 1 1232 1233 Mode symmetry, C_2v (mm2) point group: 1234 1235 1236 Atomic displacements: 1237 There are 12 irreducible representations 1238 1239 Representation 1 1 modes -A_1 D_1 S_1 To be done 1240 1241 Representation 2 1 modes -A_1 D_1 S_1 To be done 1242 1243 Representation 3 1 modes -A_1 D_1 S_1 To be done 1244 1245 Representation 4 1 modes -A_1 D_1 S_1 To be done 1246 1247 Representation 5 1 modes -A_2 D_2 S_2 To be done 1248 1249 Representation 6 1 modes -A_2 D_2 S_2 To be done 1250 1251 Representation 7 1 modes -B_1 D_3 S_3 To be done 1252 1253 Representation 8 1 modes -B_1 D_3 S_3 To be done 1254 1255 Representation 9 1 modes -B_1 D_3 S_3 To be done 1256 1257 Representation 10 1 modes -B_1 D_3 S_3 To be done 1258 1259 Representation 11 1 modes -B_2 D_4 S_4 To be done 1260 1261 Representation 12 1 modes -B_2 D_4 S_4 To be done 1262 1263 1264 1265 Alpha used in Ewald sum = 1.5000 1266 PHONON : 2m17.92s CPU 2m19.23s WALL 1267 1268 1269 1270 Representation # 1 mode # 1 1271 1272 Self-consistent Calculation 1273 1274 iter # 1 total cpu time : 140.0 secs av.it.: 8.3 1275 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.177E-04 1276 1277 iter # 2 total cpu time : 141.0 secs av.it.: 12.7 1278 thresh= 1.085E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.803E-04 1279 1280 iter # 3 total cpu time : 141.9 secs av.it.: 11.7 1281 thresh= 1.343E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.212E-06 1282 1283 iter # 4 total cpu time : 142.9 secs av.it.: 11.7 1284 thresh= 1.792E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.518E-08 1285 1286 iter # 5 total cpu time : 143.9 secs av.it.: 12.7 1287 thresh= 2.742E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.031E-09 1288 1289 iter # 6 total cpu time : 144.9 secs av.it.: 12.7 1290 thresh= 4.507E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.172E-10 1291 1292 iter # 7 total cpu time : 145.9 secs av.it.: 12.8 1293 thresh= 1.083E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.759E-12 1294 1295 iter # 8 total cpu time : 146.9 secs av.it.: 13.5 1296 thresh= 2.400E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.739E-13 1297 1298 iter # 9 total cpu time : 148.0 secs av.it.: 12.8 1299 thresh= 8.797E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-13 1300 1301 iter # 10 total cpu time : 148.9 secs av.it.: 12.2 1302 thresh= 4.114E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.212E-16 1303 1304 End of self-consistent calculation 1305 1306 Convergence has been achieved 1307 1308 1309 Representation # 2 mode # 2 1310 1311 Self-consistent Calculation 1312 1313 iter # 1 total cpu time : 149.8 secs av.it.: 10.5 1314 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.065E-04 1315 1316 iter # 2 total cpu time : 150.9 secs av.it.: 13.3 1317 thresh= 1.437E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.721E-04 1318 1319 iter # 3 total cpu time : 151.8 secs av.it.: 12.2 1320 thresh= 1.650E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.505E-05 1321 1322 iter # 4 total cpu time : 152.8 secs av.it.: 12.0 1323 thresh= 5.005E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.621E-07 1324 1325 iter # 5 total cpu time : 153.8 secs av.it.: 12.7 1326 thresh= 4.026E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.491E-08 1327 1328 iter # 6 total cpu time : 154.8 secs av.it.: 12.7 1329 thresh= 1.578E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.242E-09 1330 1331 iter # 7 total cpu time : 155.8 secs av.it.: 12.8 1332 thresh= 3.524E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.731E-11 1333 1334 iter # 8 total cpu time : 156.9 secs av.it.: 13.2 1335 thresh= 9.864E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.125E-12 1336 1337 iter # 9 total cpu time : 157.9 secs av.it.: 13.5 1338 thresh= 2.475E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.244E-12 1339 1340 iter # 10 total cpu time : 158.9 secs av.it.: 12.7 1341 thresh= 1.115E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.128E-13 1342 1343 iter # 11 total cpu time : 159.9 secs av.it.: 12.3 1344 thresh= 7.828E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.077E-13 1345 1346 iter # 12 total cpu time : 160.9 secs av.it.: 12.7 1347 thresh= 3.281E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.983E-15 1348 1349 End of self-consistent calculation 1350 1351 Convergence has been achieved 1352 1353 1354 Representation # 3 mode # 3 1355 1356 Self-consistent Calculation 1357 1358 iter # 1 total cpu time : 161.6 secs av.it.: 8.2 1359 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.037E-05 1360 1361 iter # 2 total cpu time : 162.7 secs av.it.: 13.2 1362 thresh= 4.513E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.312E-06 1363 1364 iter # 3 total cpu time : 163.7 secs av.it.: 12.7 1365 thresh= 2.704E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.435E-07 1366 1367 iter # 4 total cpu time : 164.6 secs av.it.: 11.8 1368 thresh= 7.372E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.153E-08 1369 1370 iter # 5 total cpu time : 165.6 secs av.it.: 12.8 1371 thresh= 1.467E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.301E-09 1372 1373 iter # 6 total cpu time : 166.5 secs av.it.: 11.8 1374 thresh= 7.938E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.496E-10 1375 1376 iter # 7 total cpu time : 167.6 secs av.it.: 12.8 1377 thresh= 1.223E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.849E-12 1378 1379 iter # 8 total cpu time : 168.6 secs av.it.: 13.5 1380 thresh= 2.617E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.914E-13 1381 1382 iter # 9 total cpu time : 169.7 secs av.it.: 13.5 1383 thresh= 8.896E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.167E-13 1384 1385 iter # 10 total cpu time : 170.7 secs av.it.: 12.5 1386 thresh= 3.417E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.479E-14 1387 1388 iter # 11 total cpu time : 171.7 secs av.it.: 12.8 1389 thresh= 1.216E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.303E-15 1390 1391 End of self-consistent calculation 1392 1393 Convergence has been achieved 1394 1395 1396 Representation # 4 mode # 4 1397 1398 Self-consistent Calculation 1399 1400 iter # 1 total cpu time : 172.6 secs av.it.: 10.5 1401 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.290E-04 1402 1403 iter # 2 total cpu time : 173.7 secs av.it.: 13.0 1404 thresh= 2.879E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.738E-03 1405 1406 iter # 3 total cpu time : 174.6 secs av.it.: 11.7 1407 thresh= 4.168E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.096E-05 1408 1409 iter # 4 total cpu time : 175.6 secs av.it.: 11.8 1410 thresh= 4.578E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.606E-07 1411 1412 iter # 5 total cpu time : 176.6 secs av.it.: 12.7 1413 thresh= 6.005E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.452E-08 1414 1415 iter # 6 total cpu time : 177.6 secs av.it.: 12.7 1416 thresh= 1.205E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.558E-10 1417 1418 iter # 7 total cpu time : 178.7 secs av.it.: 13.5 1419 thresh= 2.749E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.192E-10 1420 1421 iter # 8 total cpu time : 179.7 secs av.it.: 13.0 1422 thresh= 1.092E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.384E-12 1423 1424 iter # 9 total cpu time : 180.7 secs av.it.: 12.2 1425 thresh= 2.094E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.933E-13 1426 1427 iter # 10 total cpu time : 181.7 secs av.it.: 12.8 1428 thresh= 6.271E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.132E-13 1429 1430 iter # 11 total cpu time : 182.7 secs av.it.: 12.5 1431 thresh= 3.365E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-14 1432 1433 iter # 12 total cpu time : 183.6 secs av.it.: 12.5 1434 thresh= 1.015E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.880E-16 1435 1436 End of self-consistent calculation 1437 1438 Convergence has been achieved 1439 1440 1441 Representation # 5 mode # 5 1442 1443 Self-consistent Calculation 1444 1445 iter # 1 total cpu time : 184.4 secs av.it.: 7.7 1446 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.102E-06 1447 1448 iter # 2 total cpu time : 185.3 secs av.it.: 12.7 1449 thresh= 2.470E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.088E-07 1450 1451 iter # 3 total cpu time : 186.3 secs av.it.: 12.8 1452 thresh= 6.393E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.048E-08 1453 1454 iter # 4 total cpu time : 187.3 secs av.it.: 12.8 1455 thresh= 1.024E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.987E-10 1456 1457 iter # 5 total cpu time : 188.3 secs av.it.: 12.5 1458 thresh= 1.410E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.278E-12 1459 1460 iter # 6 total cpu time : 189.3 secs av.it.: 12.5 1461 thresh= 1.509E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.831E-15 1462 1463 End of self-consistent calculation 1464 1465 Convergence has been achieved 1466 1467 1468 Representation # 6 mode # 6 1469 1470 Self-consistent Calculation 1471 1472 iter # 1 total cpu time : 190.1 secs av.it.: 9.5 1473 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.233E-05 1474 1475 iter # 2 total cpu time : 191.2 secs av.it.: 13.2 1476 thresh= 7.895E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.146E-05 1477 1478 iter # 3 total cpu time : 192.2 secs av.it.: 12.7 1479 thresh= 3.385E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.237E-08 1480 1481 iter # 4 total cpu time : 193.1 secs av.it.: 12.7 1482 thresh= 1.799E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.449E-10 1483 1484 iter # 5 total cpu time : 194.1 secs av.it.: 12.5 1485 thresh= 1.565E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.232E-11 1486 1487 iter # 6 total cpu time : 195.1 secs av.it.: 12.8 1488 thresh= 4.724E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.237E-14 1489 1490 iter # 7 total cpu time : 196.1 secs av.it.: 12.0 1491 thresh= 1.799E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.059E-15 1492 1493 End of self-consistent calculation 1494 1495 Convergence has been achieved 1496 1497 1498 Representation # 7 mode # 7 1499 1500 Self-consistent Calculation 1501 1502 iter # 1 total cpu time : 196.8 secs av.it.: 8.0 1503 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.051E-05 1504 1505 iter # 2 total cpu time : 197.9 secs av.it.: 13.2 1506 thresh= 3.242E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.872E-06 1507 1508 iter # 3 total cpu time : 198.9 secs av.it.: 13.0 1509 thresh= 1.368E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.557E-08 1510 1511 iter # 4 total cpu time : 200.0 secs av.it.: 13.3 1512 thresh= 1.886E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.258E-08 1513 1514 iter # 5 total cpu time : 201.0 secs av.it.: 11.7 1515 thresh= 1.121E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.492E-10 1516 1517 iter # 6 total cpu time : 202.0 secs av.it.: 12.5 1518 thresh= 2.548E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.412E-11 1519 1520 iter # 7 total cpu time : 203.0 secs av.it.: 13.0 1521 thresh= 4.911E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.731E-12 1522 1523 iter # 8 total cpu time : 204.0 secs av.it.: 13.2 1524 thresh= 1.316E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.334E-13 1525 1526 iter # 9 total cpu time : 205.1 secs av.it.: 12.7 1527 thresh= 3.652E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.534E-14 1528 1529 iter # 10 total cpu time : 206.1 secs av.it.: 12.5 1530 thresh= 1.238E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.499E-16 1531 1532 End of self-consistent calculation 1533 1534 Convergence has been achieved 1535 1536 1537 Representation # 8 mode # 8 1538 1539 Self-consistent Calculation 1540 1541 iter # 1 total cpu time : 207.0 secs av.it.: 10.3 1542 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.724E-04 1543 1544 iter # 2 total cpu time : 208.1 secs av.it.: 13.5 1545 thresh= 1.313E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.417E-04 1546 1547 iter # 3 total cpu time : 209.1 secs av.it.: 12.3 1548 thresh= 1.190E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-05 1549 1550 iter # 4 total cpu time : 210.0 secs av.it.: 11.8 1551 thresh= 3.331E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.052E-08 1552 1553 iter # 5 total cpu time : 211.0 secs av.it.: 12.5 1554 thresh= 2.248E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.937E-09 1555 1556 iter # 6 total cpu time : 212.1 secs av.it.: 12.5 1557 thresh= 9.968E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-10 1558 1559 iter # 7 total cpu time : 213.1 secs av.it.: 13.0 1560 thresh= 1.269E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.934E-11 1561 1562 iter # 8 total cpu time : 214.1 secs av.it.: 13.2 1563 thresh= 4.397E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.479E-12 1564 1565 iter # 9 total cpu time : 215.2 secs av.it.: 13.0 1566 thresh= 1.575E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.191E-14 1567 1568 iter # 10 total cpu time : 216.2 secs av.it.: 13.0 1569 thresh= 2.488E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.112E-15 1570 1571 End of self-consistent calculation 1572 1573 Convergence has been achieved 1574 1575 1576 Representation # 9 mode # 9 1577 1578 Self-consistent Calculation 1579 1580 iter # 1 total cpu time : 217.1 secs av.it.: 10.2 1581 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.296E-04 1582 1583 iter # 2 total cpu time : 218.2 secs av.it.: 13.5 1584 thresh= 1.515E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.701E-04 1585 1586 iter # 3 total cpu time : 219.1 secs av.it.: 12.3 1587 thresh= 1.643E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.740E-05 1588 1589 iter # 4 total cpu time : 220.1 secs av.it.: 11.8 1590 thresh= 4.171E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.770E-07 1591 1592 iter # 5 total cpu time : 221.1 secs av.it.: 12.7 1593 thresh= 4.208E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.744E-09 1594 1595 iter # 6 total cpu time : 222.2 secs av.it.: 13.0 1596 thresh= 8.212E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.155E-10 1597 1598 iter # 7 total cpu time : 223.2 secs av.it.: 12.5 1599 thresh= 1.468E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.689E-11 1600 1601 iter # 8 total cpu time : 224.2 secs av.it.: 13.0 1602 thresh= 5.185E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.043E-12 1603 1604 iter # 9 total cpu time : 225.3 secs av.it.: 13.0 1605 thresh= 1.744E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.597E-13 1606 1607 iter # 10 total cpu time : 226.3 secs av.it.: 12.5 1608 thresh= 3.997E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.107E-15 1609 1610 End of self-consistent calculation 1611 1612 Convergence has been achieved 1613 1614 1615 Representation # 10 mode # 10 1616 1617 Self-consistent Calculation 1618 1619 iter # 1 total cpu time : 227.1 secs av.it.: 8.2 1620 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.479E-05 1621 1622 iter # 2 total cpu time : 228.0 secs av.it.: 12.3 1623 thresh= 6.693E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.735E-05 1624 1625 iter # 3 total cpu time : 229.0 secs av.it.: 11.5 1626 thresh= 5.230E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.182E-06 1627 1628 iter # 4 total cpu time : 229.9 secs av.it.: 11.7 1629 thresh= 1.087E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.146E-08 1630 1631 iter # 5 total cpu time : 230.9 secs av.it.: 12.2 1632 thresh= 2.268E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.410E-10 1633 1634 iter # 6 total cpu time : 231.9 secs av.it.: 12.7 1635 thresh= 1.552E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.188E-12 1636 1637 iter # 7 total cpu time : 232.9 secs av.it.: 12.7 1638 thresh= 3.031E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.326E-13 1639 1640 iter # 8 total cpu time : 234.0 secs av.it.: 13.2 1641 thresh= 7.298E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-14 1642 1643 iter # 9 total cpu time : 235.0 secs av.it.: 12.8 1644 thresh= 1.449E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.605E-15 1645 1646 End of self-consistent calculation 1647 1648 Convergence has been achieved 1649 1650 1651 Representation # 11 mode # 11 1652 1653 Self-consistent Calculation 1654 1655 iter # 1 total cpu time : 235.7 secs av.it.: 8.0 1656 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.056E-05 1657 1658 iter # 2 total cpu time : 236.8 secs av.it.: 12.7 1659 thresh= 3.250E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.747E-06 1660 1661 iter # 3 total cpu time : 237.8 secs av.it.: 12.7 1662 thresh= 1.322E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.990E-08 1663 1664 iter # 4 total cpu time : 238.8 secs av.it.: 12.7 1665 thresh= 1.411E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.814E-10 1666 1667 iter # 5 total cpu time : 239.7 secs av.it.: 12.5 1668 thresh= 1.347E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.414E-12 1669 1670 iter # 6 total cpu time : 240.7 secs av.it.: 12.3 1671 thresh= 2.101E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.011E-15 1672 1673 End of self-consistent calculation 1674 1675 Convergence has been achieved 1676 1677 1678 Representation # 12 mode # 12 1679 1680 Self-consistent Calculation 1681 1682 iter # 1 total cpu time : 241.5 secs av.it.: 10.0 1683 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.681E-05 1684 1685 iter # 2 total cpu time : 242.6 secs av.it.: 13.3 1686 thresh= 9.839E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.855E-05 1687 1688 iter # 3 total cpu time : 243.6 secs av.it.: 12.5 1689 thresh= 5.344E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.435E-08 1690 1691 iter # 4 total cpu time : 244.6 secs av.it.: 12.5 1692 thresh= 1.560E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.021E-10 1693 1694 iter # 5 total cpu time : 245.6 secs av.it.: 12.8 1695 thresh= 2.005E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-11 1696 1697 iter # 6 total cpu time : 246.5 secs av.it.: 12.5 1698 thresh= 6.113E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.169E-14 1699 1700 iter # 7 total cpu time : 247.5 secs av.it.: 12.2 1701 thresh= 2.273E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.607E-15 1702 1703 End of self-consistent calculation 1704 1705 Convergence has been achieved 1706 1707 Number of q in the star = 3 1708 List of q in the star: 1709 1 0.000000000 -0.577350269 0.000000000 1710 2 0.500000000 0.288675135 0.000000000 1711 3 -0.500000000 0.288675135 0.000000000 1712 1713 Diagonalizing the dynamical matrix 1714 1715 q = ( 0.000000000 -0.577350269 0.000000000 ) 1716 1717 ************************************************************************** 1718 freq ( 1) = 5.284789 [THz] = 176.281586 [cm-1] 1719 freq ( 2) = 7.038881 [THz] = 234.791810 [cm-1] 1720 freq ( 3) = 7.862070 [THz] = 262.250420 [cm-1] 1721 freq ( 4) = 8.789671 [THz] = 293.191875 [cm-1] 1722 freq ( 5) = 12.474102 [THz] = 416.091239 [cm-1] 1723 freq ( 6) = 13.332524 [THz] = 444.725116 [cm-1] 1724 freq ( 7) = 16.847222 [THz] = 561.962826 [cm-1] 1725 freq ( 8) = 17.257966 [THz] = 575.663788 [cm-1] 1726 freq ( 9) = 17.389347 [THz] = 580.046166 [cm-1] 1727 freq ( 10) = 18.369373 [THz] = 612.736322 [cm-1] 1728 freq ( 11) = 20.145195 [THz] = 671.971378 [cm-1] 1729 freq ( 12) = 20.410651 [THz] = 680.826047 [cm-1] 1730 ************************************************************************** 1731 1732 Mode symmetry, C_2v (mm2) point group: 1733 1734 freq ( 1 - 1) = 176.3 [cm-1] --> A_2 D_2 S_2 1735 freq ( 2 - 2) = 234.8 [cm-1] --> B_1 D_3 S_3 1736 freq ( 3 - 3) = 262.3 [cm-1] --> B_2 D_4 S_4 1737 freq ( 4 - 4) = 293.2 [cm-1] --> A_1 D_1 S_1 1738 freq ( 5 - 5) = 416.1 [cm-1] --> B_1 D_3 S_3 1739 freq ( 6 - 6) = 444.7 [cm-1] --> A_1 D_1 S_1 1740 freq ( 7 - 7) = 562.0 [cm-1] --> A_2 D_2 S_2 1741 freq ( 8 - 8) = 575.7 [cm-1] --> B_2 D_4 S_4 1742 freq ( 9 - 9) = 580.0 [cm-1] --> B_1 D_3 S_3 1743 freq ( 10 - 10) = 612.7 [cm-1] --> A_1 D_1 S_1 1744 freq ( 11 - 11) = 672.0 [cm-1] --> B_1 D_3 S_3 1745 freq ( 12 - 12) = 680.8 [cm-1] --> A_1 D_1 S_1 1746 1747 Calculation of q = 0.0000000 -0.5773503 -0.3067673 1748 1749 G-vector sticks info 1750 -------------------- 1751 sticks: dense smooth PW G-vecs: dense smooth PW 1752 Sum 385 385 151 10179 10179 2297 1753 1754 1755 Title: 1756 --- 1757 1758 1759 bravais-lattice index = 4 1760 lattice parameter (alat) = 5.9612 a.u. 1761 unit-cell volume = 299.0148 (a.u.)^3 1762 number of atoms/cell = 4 1763 number of atomic types = 2 1764 number of electrons = 36.00 1765 number of Kohn-Sham states= 18 1766 kinetic-energy cutoff = 40.0000 Ry 1767 charge density cutoff = 160.0000 Ry 1768 Exchange-correlation= PZ 1769 ( 1 1 0 0 0 0 0) 1770 1771 celldm(1)= 5.961200 celldm(2)= 0.000000 celldm(3)= 1.629900 1772 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 1773 1774 crystal axes: (cart. coord. in units of alat) 1775 a(1) = ( 1.000000 0.000000 0.000000 ) 1776 a(2) = ( -0.500000 0.866025 0.000000 ) 1777 a(3) = ( 0.000000 0.000000 1.629900 ) 1778 1779 reciprocal axes: (cart. coord. in units 2 pi/alat) 1780 b(1) = ( 1.000000 0.577350 -0.000000 ) 1781 b(2) = ( 0.000000 1.154701 0.000000 ) 1782 b(3) = ( 0.000000 -0.000000 0.613535 ) 1783 1784 1785 PseudoPot. # 1 for Ga read from file: 1786 ./Ga-LDA.upf 1787 MD5 check sum: 876592653117dae7654c8939816812b6 1788 Pseudo is Norm-conserving + core correction, Zval = 13.0 1789 Generated using ONCVPSP code by D. R. Hamann 1790 Using radial grid of 1858 points, 6 beta functions with: 1791 l(1) = 0 1792 l(2) = 0 1793 l(3) = 1 1794 l(4) = 1 1795 l(5) = 2 1796 l(6) = 2 1797 1798 PseudoPot. # 2 for N read from file: 1799 ./N-LDA.upf 1800 MD5 check sum: 866fc8d98626a2fc4e4cda8444e99222 1801 Pseudo is Norm-conserving + core correction, Zval = 5.0 1802 Generated using ONCVPSP code by D. R. Hamann 1803 Using radial grid of 1058 points, 4 beta functions with: 1804 l(1) = 0 1805 l(2) = 0 1806 l(3) = 1 1807 l(4) = 1 1808 1809 atomic species valence mass pseudopotential 1810 Ga 13.00 69.72300 Ga( 1.00) 1811 N 5.00 14.00700 N ( 1.00) 1812 1813 12 Sym. Ops. (no inversion) found 1814 1815 1816 1817 Cartesian axes 1818 1819 site n. atom positions (alat units) 1820 1 Ga tau( 1) = ( 0.5000000 0.2886751 0.0000000 ) 1821 2 N tau( 2) = ( 0.5000000 0.2886751 0.6135889 ) 1822 3 Ga tau( 3) = ( -0.0000000 0.5773503 0.8149500 ) 1823 4 N tau( 4) = ( -0.0000000 0.5773503 1.4285389 ) 1824 1825 number of k points= 12 1826 cart. coord. in units 2pi/alat 1827 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 1828 k( 2) = ( 0.0000000 -0.5773503 -0.3067673), wk = 0.0000000 1829 k( 3) = ( 0.0000000 0.0000000 -0.3067673), wk = 0.2500000 1830 k( 4) = ( 0.0000000 -0.5773503 -0.6135346), wk = 0.0000000 1831 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.2500000 1832 k( 6) = ( 0.0000000 -1.1547005 -0.3067673), wk = 0.0000000 1833 k( 7) = ( 0.0000000 -0.5773503 -0.3067673), wk = 0.2500000 1834 k( 8) = ( 0.0000000 -1.1547005 -0.6135346), wk = 0.0000000 1835 k( 9) = ( 0.5000000 0.2886751 0.0000000), wk = 0.5000000 1836 k( 10) = ( 0.5000000 -0.2886751 -0.3067673), wk = 0.0000000 1837 k( 11) = ( 0.5000000 0.2886751 -0.3067673), wk = 0.5000000 1838 k( 12) = ( 0.5000000 -0.2886751 -0.6135346), wk = 0.0000000 1839 1840 Dense grid: 10179 G-vectors FFT dimensions: ( 25, 25, 40) 1841 1842 Estimated max dynamical RAM per process > 9.89 MB 1843 1844 Check: negative core charge= -0.000043 1845 1846 The potential is recalculated from file : 1847 ./_ph0/gan.q_4/gan.save/charge-density 1848 1849 Starting wfcs are 26 atomic wfcs 1850 1851 Band Structure Calculation 1852 Davidson diagonalization with overlap 1853 1854 ethr = 2.78E-11, avg # of iterations = 12.3 1855 1856 total cpu time spent up to now is 4.8 secs 1857 1858 End of band structure calculation 1859 1860 k = 0.0000 0.0000 0.0000 ( 1279 PWs) bands (ev): 1861 1862 -5.1222 -5.1218 -4.1483 -4.1483 -4.1119 -4.1119 -3.9178 -3.9044 1863 -3.9044 -3.5337 -3.5337 -1.4874 3.6171 10.2039 10.2039 11.2396 1864 11.3819 11.3819 1865 1866 k = 0.0000-0.5774-0.3068 ( 1276 PWs) bands (ev): 1867 1868 -4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847 1869 -3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693 1870 9.2024 9.2024 1871 1872 k = 0.0000 0.0000-0.3068 ( 1244 PWs) bands (ev): 1873 1874 -4.8119 -4.8119 -3.7210 -3.7210 -3.7210 -3.7210 -3.4570 -3.4570 1875 -3.4570 -3.4570 -3.0734 -3.0734 7.1942 7.1942 10.8356 10.8356 1876 10.8356 10.8356 1877 1878 k = 0.0000-0.5774-0.6135 ( 1276 PWs) bands (ev): 1879 1880 -5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339 1881 -3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721 1882 8.8451 10.2551 1883 1884 k = 0.0000-0.5774 0.0000 ( 1276 PWs) bands (ev): 1885 1886 -5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339 1887 -3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721 1888 8.8451 10.2551 1889 1890 k = 0.0000-1.1547-0.3068 ( 1244 PWs) bands (ev): 1891 1892 -4.8119 -4.8119 -3.7210 -3.7210 -3.7210 -3.7210 -3.4570 -3.4570 1893 -3.4570 -3.4570 -3.0734 -3.0734 7.1942 7.1942 10.8356 10.8356 1894 10.8356 10.8356 1895 1896 k = 0.0000-0.5774-0.3068 ( 1276 PWs) bands (ev): 1897 1898 -4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847 1899 -3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693 1900 9.2024 9.2024 1901 1902 k = 0.0000-1.1547-0.6135 ( 1279 PWs) bands (ev): 1903 1904 -5.1222 -5.1218 -4.1483 -4.1483 -4.1119 -4.1119 -3.9178 -3.9044 1905 -3.9044 -3.5337 -3.5337 -1.4874 3.6171 10.2039 10.2039 11.2396 1906 11.3819 11.3819 1907 1908 k = 0.5000 0.2887 0.0000 ( 1276 PWs) bands (ev): 1909 1910 -5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339 1911 -3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721 1912 8.8451 10.2551 1913 1914 k = 0.5000-0.2887-0.3068 ( 1276 PWs) bands (ev): 1915 1916 -4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847 1917 -3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693 1918 9.2024 9.2024 1919 1920 k = 0.5000 0.2887-0.3068 ( 1276 PWs) bands (ev): 1921 1922 -4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847 1923 -3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693 1924 9.2024 9.2024 1925 1926 k = 0.5000-0.2887-0.6135 ( 1276 PWs) bands (ev): 1927 1928 -5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339 1929 -3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721 1930 8.8451 10.2551 1931 1932 highest occupied level (ev): 11.3819 1933 1934 Writing output data file ./_ph0/gan.q_4/gan.save/ 1935 1936 --- 1937 1938 bravais-lattice index = 4 1939 lattice parameter (alat) = 5.9612 a.u. 1940 unit-cell volume = 299.0148 (a.u.)^3 1941 number of atoms/cell = 4 1942 number of atomic types = 2 1943 kinetic-energy cut-off = 40.0000 Ry 1944 charge density cut-off = 160.0000 Ry 1945 convergence threshold = 1.0E-14 1946 beta = 0.7000 1947 number of iterations used = 4 1948 Exchange-correlation= PZ 1949 ( 1 1 0 0 0 0 0) 1950 1951 1952 celldm(1)= 5.96120 celldm(2)= 0.00000 celldm(3)= 1.62990 1953 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 1954 1955 crystal axes: (cart. coord. in units of alat) 1956 a(1) = ( 1.0000 0.0000 0.0000 ) 1957 a(2) = ( -0.5000 0.8660 0.0000 ) 1958 a(3) = ( 0.0000 0.0000 1.6299 ) 1959 1960 reciprocal axes: (cart. coord. in units 2 pi/alat) 1961 b(1) = ( 1.0000 0.5774 -0.0000 ) 1962 b(2) = ( 0.0000 1.1547 0.0000 ) 1963 b(3) = ( 0.0000 -0.0000 0.6135 ) 1964 1965 1966 Atoms inside the unit cell: 1967 1968 Cartesian axes 1969 1970 site n. atom mass positions (alat units) 1971 1 Ga 69.7230 tau( 1) = ( 0.50000 0.28868 0.00000 ) 1972 2 N 14.0070 tau( 2) = ( 0.50000 0.28868 0.61359 ) 1973 3 Ga 69.7230 tau( 3) = ( -0.00000 0.57735 0.81495 ) 1974 4 N 14.0070 tau( 4) = ( -0.00000 0.57735 1.42854 ) 1975 1976 Computing dynamical matrix for 1977 q = ( 0.0000000 -0.5773503 -0.3067673 ) 1978 1979 5 Sym.Ops. (with q -> -q+G ) 1980 1981 1982 G cutoff = 144.0216 ( 10179 G-vectors) FFT grid: ( 25, 25, 40) 1983 number of k points= 12 1984 1985 PseudoPot. # 1 for Ga read from file: 1986 ./Ga-LDA.upf 1987 MD5 check sum: 876592653117dae7654c8939816812b6 1988 Pseudo is Norm-conserving + core correction, Zval = 13.0 1989 Generated using ONCVPSP code by D. R. Hamann 1990 Using radial grid of 1858 points, 6 beta functions with: 1991 l(1) = 0 1992 l(2) = 0 1993 l(3) = 1 1994 l(4) = 1 1995 l(5) = 2 1996 l(6) = 2 1997 1998 PseudoPot. # 2 for N read from file: 1999 ./N-LDA.upf 2000 MD5 check sum: 866fc8d98626a2fc4e4cda8444e99222 2001 Pseudo is Norm-conserving + core correction, Zval = 5.0 2002 Generated using ONCVPSP code by D. R. Hamann 2003 Using radial grid of 1058 points, 4 beta functions with: 2004 l(1) = 0 2005 l(2) = 0 2006 l(3) = 1 2007 l(4) = 1 2008 2009 Mode symmetry, C_2v (mm2) point group: 2010 2011 2012 Atomic displacements: 2013 There are 6 irreducible representations 2014 2015 Representation 1 2 modes -A_1 D_1 S_1 To be done 2016 2017 Representation 2 2 modes -A_1 D_1 S_1 To be done 2018 2019 Representation 3 2 modes -A_2 D_2 S_2 To be done 2020 2021 Representation 4 2 modes -A_1 D_1 S_1 To be done 2022 2023 Representation 5 2 modes -A_1 D_1 S_1 To be done 2024 2025 Representation 6 2 modes -A_2 D_2 S_2 To be done 2026 2027 2028 2029 Alpha used in Ewald sum = 1.5000 2030 PHONON : 4m 8.53s CPU 4m10.72s WALL 2031 2032 2033 2034 Representation # 1 modes # 1 2 2035 2036 Self-consistent Calculation 2037 2038 iter # 1 total cpu time : 252.2 secs av.it.: 8.2 2039 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.672E-06 2040 2041 iter # 2 total cpu time : 254.4 secs av.it.: 14.5 2042 thresh= 1.916E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.921E-06 2043 2044 iter # 3 total cpu time : 256.6 secs av.it.: 13.8 2045 thresh= 1.386E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.408E-07 2046 2047 iter # 4 total cpu time : 258.8 secs av.it.: 13.5 2048 thresh= 3.752E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.070E-08 2049 2050 iter # 5 total cpu time : 260.9 secs av.it.: 12.9 2051 thresh= 1.439E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.004E-10 2052 2053 iter # 6 total cpu time : 263.2 secs av.it.: 14.5 2054 thresh= 1.416E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.190E-11 2055 2056 iter # 7 total cpu time : 265.5 secs av.it.: 14.5 2057 thresh= 3.449E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.127E-12 2058 2059 iter # 8 total cpu time : 267.8 secs av.it.: 14.5 2060 thresh= 1.062E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.046E-14 2061 2062 iter # 9 total cpu time : 270.1 secs av.it.: 14.3 2063 thresh= 2.654E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.556E-14 2064 2065 iter # 10 total cpu time : 272.3 secs av.it.: 13.8 2066 thresh= 1.247E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.837E-16 2067 2068 End of self-consistent calculation 2069 2070 Convergence has been achieved 2071 2072 2073 Representation # 2 modes # 3 4 2074 2075 Self-consistent Calculation 2076 2077 iter # 1 total cpu time : 273.8 secs av.it.: 8.5 2078 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.809E-05 2079 2080 iter # 2 total cpu time : 276.0 secs av.it.: 13.8 2081 thresh= 4.253E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.471E-05 2082 2083 iter # 3 total cpu time : 278.1 secs av.it.: 13.2 2084 thresh= 3.836E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.022E-08 2085 2086 iter # 4 total cpu time : 280.3 secs av.it.: 13.8 2087 thresh= 2.832E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.492E-08 2088 2089 iter # 5 total cpu time : 282.4 secs av.it.: 13.3 2090 thresh= 1.221E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.149E-10 2091 2092 iter # 6 total cpu time : 284.7 secs av.it.: 14.0 2093 thresh= 2.480E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.048E-11 2094 2095 iter # 7 total cpu time : 286.9 secs av.it.: 14.2 2096 thresh= 4.526E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.050E-13 2097 2098 iter # 8 total cpu time : 289.1 secs av.it.: 14.5 2099 thresh= 7.778E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.178E-14 2100 2101 iter # 9 total cpu time : 291.5 secs av.it.: 14.8 2102 thresh= 1.086E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.021E-15 2103 2104 End of self-consistent calculation 2105 2106 Convergence has been achieved 2107 2108 2109 Representation # 3 modes # 5 6 2110 2111 Self-consistent Calculation 2112 2113 iter # 1 total cpu time : 293.0 secs av.it.: 8.0 2114 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.029E-06 2115 2116 iter # 2 total cpu time : 295.2 secs av.it.: 14.2 2117 thresh= 1.424E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.299E-07 2118 2119 iter # 3 total cpu time : 297.5 secs av.it.: 14.0 2120 thresh= 4.795E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.993E-09 2121 2122 iter # 4 total cpu time : 299.7 secs av.it.: 14.3 2123 thresh= 6.319E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.593E-11 2124 2125 iter # 5 total cpu time : 301.9 secs av.it.: 13.7 2126 thresh= 6.777E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.468E-13 2127 2128 iter # 6 total cpu time : 304.1 secs av.it.: 13.8 2129 thresh= 9.202E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.685E-15 2130 2131 End of self-consistent calculation 2132 2133 Convergence has been achieved 2134 2135 2136 Representation # 4 modes # 7 8 2137 2138 Self-consistent Calculation 2139 2140 iter # 1 total cpu time : 305.9 secs av.it.: 10.4 2141 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.834E-05 2142 2143 iter # 2 total cpu time : 308.2 secs av.it.: 14.8 2144 thresh= 5.323E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.888E-05 2145 2146 iter # 3 total cpu time : 310.5 secs av.it.: 14.0 2147 thresh= 4.346E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.279E-06 2148 2149 iter # 4 total cpu time : 312.6 secs av.it.: 13.1 2150 thresh= 1.509E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.551E-08 2151 2152 iter # 5 total cpu time : 314.7 secs av.it.: 13.8 2153 thresh= 2.133E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.367E-09 2154 2155 iter # 6 total cpu time : 317.0 secs av.it.: 13.8 2156 thresh= 4.865E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.065E-11 2157 2158 iter # 7 total cpu time : 319.2 secs av.it.: 14.3 2159 thresh= 7.788E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.794E-12 2160 2161 iter # 8 total cpu time : 321.5 secs av.it.: 14.2 2162 thresh= 2.965E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.609E-13 2163 2164 iter # 9 total cpu time : 323.8 secs av.it.: 14.7 2165 thresh= 7.489E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.187E-14 2166 2167 iter # 10 total cpu time : 326.0 secs av.it.: 14.2 2168 thresh= 1.479E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.160E-15 2169 2170 End of self-consistent calculation 2171 2172 Convergence has been achieved 2173 2174 2175 Representation # 5 modes # 9 10 2176 2177 Self-consistent Calculation 2178 2179 iter # 1 total cpu time : 327.9 secs av.it.: 10.8 2180 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.242E-04 2181 2182 iter # 2 total cpu time : 330.3 secs av.it.: 14.8 2183 thresh= 1.114E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.716E-04 2184 2185 iter # 3 total cpu time : 332.4 secs av.it.: 13.6 2186 thresh= 1.310E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.458E-06 2187 2188 iter # 4 total cpu time : 334.6 secs av.it.: 13.2 2189 thresh= 2.111E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.679E-08 2190 2191 iter # 5 total cpu time : 336.7 secs av.it.: 13.8 2192 thresh= 2.771E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.009E-09 2193 2194 iter # 6 total cpu time : 338.9 secs av.it.: 14.2 2195 thresh= 4.483E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.745E-11 2196 2197 iter # 7 total cpu time : 341.2 secs av.it.: 13.8 2198 thresh= 8.801E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.092E-12 2199 2200 iter # 8 total cpu time : 343.5 secs av.it.: 14.8 2201 thresh= 2.023E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.251E-12 2202 2203 iter # 9 total cpu time : 345.8 secs av.it.: 14.5 2204 thresh= 1.118E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.279E-13 2205 2206 iter # 10 total cpu time : 348.0 secs av.it.: 13.5 2207 thresh= 4.774E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.097E-14 2208 2209 iter # 11 total cpu time : 350.1 secs av.it.: 13.5 2210 thresh= 1.047E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.480E-15 2211 2212 End of self-consistent calculation 2213 2214 Convergence has been achieved 2215 2216 2217 Representation # 6 modes # 11 12 2218 2219 Self-consistent Calculation 2220 2221 iter # 1 total cpu time : 351.9 secs av.it.: 9.8 2222 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.961E-05 2223 2224 iter # 2 total cpu time : 354.2 secs av.it.: 14.3 2225 thresh= 4.429E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.671E-06 2226 2227 iter # 3 total cpu time : 356.4 secs av.it.: 14.2 2228 thresh= 2.161E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.864E-09 2229 2230 iter # 4 total cpu time : 358.6 secs av.it.: 14.1 2231 thresh= 8.285E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.298E-11 2232 2233 iter # 5 total cpu time : 360.9 secs av.it.: 14.0 2234 thresh= 9.110E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.736E-12 2235 2236 iter # 6 total cpu time : 363.1 secs av.it.: 14.0 2237 thresh= 2.781E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.166E-14 2238 2239 iter # 7 total cpu time : 365.3 secs av.it.: 13.5 2240 thresh= 1.080E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.315E-16 2241 2242 End of self-consistent calculation 2243 2244 Convergence has been achieved 2245 2246 Number of q in the star = 3 2247 List of q in the star: 2248 1 0.000000000 -0.577350269 -0.306767286 2249 2 0.500000000 0.288675135 -0.306767286 2250 3 -0.500000000 0.288675135 -0.306767286 2251 2252 Diagonalizing the dynamical matrix 2253 2254 q = ( 0.000000000 -0.577350269 -0.306767286 ) 2255 2256 ************************************************************************** 2257 freq ( 1) = 5.832462 [THz] = 194.549984 [cm-1] 2258 freq ( 2) = 5.832462 [THz] = 194.549984 [cm-1] 2259 freq ( 3) = 7.194083 [THz] = 239.968784 [cm-1] 2260 freq ( 4) = 7.194083 [THz] = 239.968784 [cm-1] 2261 freq ( 5) = 13.683819 [THz] = 456.443075 [cm-1] 2262 freq ( 6) = 13.683819 [THz] = 456.443075 [cm-1] 2263 freq ( 7) = 17.268990 [THz] = 576.031511 [cm-1] 2264 freq ( 8) = 17.268990 [THz] = 576.031511 [cm-1] 2265 freq ( 9) = 17.586072 [THz] = 586.608223 [cm-1] 2266 freq ( 10) = 17.586072 [THz] = 586.608223 [cm-1] 2267 freq ( 11) = 19.983829 [THz] = 666.588781 [cm-1] 2268 freq ( 12) = 19.983829 [THz] = 666.588781 [cm-1] 2269 ************************************************************************** 2270 2271 Mode symmetry, C_2v (mm2) point group: 2272 2273 freq ( 1 - 1) = 194.5 [cm-1] --> A_1 D_1 S_1 2274 freq ( 2 - 2) = 194.5 [cm-1] --> B_1 D_3 S_3 2275 freq ( 3 - 3) = 240.0 [cm-1] --> A_2 D_2 S_2 2276 freq ( 4 - 4) = 240.0 [cm-1] --> B_2 D_4 S_4 2277 freq ( 5 - 5) = 456.4 [cm-1] --> A_1 D_1 S_1 2278 freq ( 6 - 6) = 456.4 [cm-1] --> B_1 D_3 S_3 2279 freq ( 7 - 7) = 576.0 [cm-1] --> A_2 D_2 S_2 2280 freq ( 8 - 8) = 576.0 [cm-1] --> B_2 D_4 S_4 2281 freq ( 9 - 9) = 586.6 [cm-1] --> A_1 D_1 S_1 2282 freq ( 10 - 10) = 586.6 [cm-1] --> B_1 D_3 S_3 2283 freq ( 11 - 11) = 666.6 [cm-1] --> A_1 D_1 S_1 2284 freq ( 12 - 12) = 666.6 [cm-1] --> B_1 D_3 S_3 2285 2286 init_run : 0.45s CPU 0.46s WALL ( 3 calls) 2287 electrons : 4.27s CPU 4.29s WALL ( 3 calls) 2288 2289 Called by init_run: 2290 wfcinit : 0.00s CPU 0.00s WALL ( 3 calls) 2291 potinit : 0.01s CPU 0.01s WALL ( 3 calls) 2292 hinit0 : 0.44s CPU 0.44s WALL ( 3 calls) 2293 2294 Called by electrons: 2295 c_bands : 4.27s CPU 4.29s WALL ( 3 calls) 2296 v_of_rho : 0.01s CPU 0.01s WALL ( 4 calls) 2297 2298 Called by c_bands: 2299 init_us_2 : 0.70s CPU 0.76s WALL ( 1638 calls) 2300 cegterg : 3.72s CPU 3.73s WALL ( 32 calls) 2301 2302 Called by sum_band: 2303 2304 Called by *egterg: 2305 h_psi : 282.98s CPU 284.70s WALL ( 35460 calls) 2306 g_psi : 0.02s CPU 0.02s WALL ( 396 calls) 2307 cdiaghg : 0.26s CPU 0.26s WALL ( 428 calls) 2308 2309 Called by h_psi: 2310 h_psi:calbec : 9.92s CPU 9.98s WALL ( 35460 calls) 2311 vloc_psi : 263.35s CPU 264.96s WALL ( 35460 calls) 2312 add_vuspsi : 8.97s CPU 9.03s WALL ( 35460 calls) 2313 2314 General routines 2315 calbec : 19.11s CPU 19.23s WALL ( 71632 calls) 2316 fft : 0.86s CPU 0.87s WALL ( 2364 calls) 2317 ffts : 0.23s CPU 0.24s WALL ( 648 calls) 2318 fftw : 280.26s CPU 282.52s WALL ( 1168834 calls) 2319 davcio : 0.81s CPU 0.92s WALL ( 11394 calls) 2320 2321 Parallel routines 2322 2323 PHONON : 6m 2.21s CPU 6m 5.31s WALL 2324 2325 INITIALIZATION: 2326 phq_setup : 0.03s CPU 0.03s WALL ( 4 calls) 2327 phq_init : 5.81s CPU 5.81s WALL ( 4 calls) 2328 2329 phq_init : 5.81s CPU 5.81s WALL ( 4 calls) 2330 set_drhoc : 4.20s CPU 4.20s WALL ( 12 calls) 2331 init_vloc : 0.07s CPU 0.07s WALL ( 4 calls) 2332 init_us_1 : 0.10s CPU 0.10s WALL ( 4 calls) 2333 2334 DYNAMICAL MATRIX: 2335 dynmat0 : 3.03s CPU 3.03s WALL ( 4 calls) 2336 phqscf : 331.33s CPU 334.15s WALL ( 4 calls) 2337 dynmatrix : 0.01s CPU 0.01s WALL ( 4 calls) 2338 2339 phqscf : 331.33s CPU 334.15s WALL ( 4 calls) 2340 solve_linter : 330.60s CPU 333.39s WALL ( 30 calls) 2341 drhodv : 0.66s CPU 0.67s WALL ( 30 calls) 2342 2343 dynmat0 : 3.03s CPU 3.03s WALL ( 4 calls) 2344 dynmat_us : 0.15s CPU 0.15s WALL ( 4 calls) 2345 d2ionq : 0.05s CPU 0.05s WALL ( 4 calls) 2346 dynmatcc : 2.83s CPU 2.83s WALL ( 4 calls) 2347 2348 dynmat_us : 0.15s CPU 0.15s WALL ( 4 calls) 2349 2350 phqscf : 331.33s CPU 334.15s WALL ( 4 calls) 2351 solve_linter : 330.60s CPU 333.39s WALL ( 30 calls) 2352 2353 solve_linter : 330.60s CPU 333.39s WALL ( 30 calls) 2354 dvqpsi_us : 3.29s CPU 3.32s WALL ( 288 calls) 2355 ortho : 0.62s CPU 0.63s WALL ( 2088 calls) 2356 cgsolve : 304.60s CPU 306.47s WALL ( 2088 calls) 2357 incdrhoscf : 19.68s CPU 19.99s WALL ( 2076 calls) 2358 vpsifft : 16.34s CPU 16.78s WALL ( 1740 calls) 2359 dv_of_drho : 0.54s CPU 0.54s WALL ( 411 calls) 2360 mix_pot : 0.35s CPU 0.46s WALL ( 262 calls) 2361 psymdvscf : 2.07s CPU 2.08s WALL ( 254 calls) 2362 2363 dvqpsi_us : 3.29s CPU 3.32s WALL ( 288 calls) 2364 dvqpsi_us_on : 0.38s CPU 0.39s WALL ( 288 calls) 2365 2366 cgsolve : 304.60s CPU 306.47s WALL ( 2088 calls) 2367 ch_psi : 299.43s CPU 301.26s WALL ( 35000 calls) 2368 2369 ch_psi : 299.43s CPU 301.26s WALL ( 35000 calls) 2370 h_psi : 282.98s CPU 284.70s WALL ( 35460 calls) 2371 last : 18.69s CPU 18.81s WALL ( 35000 calls) 2372 2373 h_psi : 282.98s CPU 284.70s WALL ( 35460 calls) 2374 add_vuspsi : 8.97s CPU 9.03s WALL ( 35460 calls) 2375 2376 incdrhoscf : 19.68s CPU 19.99s WALL ( 2076 calls) 2377 2378 2379 General routines 2380 calbec : 19.11s CPU 19.23s WALL ( 71632 calls) 2381 fft : 0.86s CPU 0.87s WALL ( 2364 calls) 2382 ffts : 0.23s CPU 0.24s WALL ( 648 calls) 2383 fftw : 280.26s CPU 282.52s WALL ( 1168834 calls) 2384 davcio : 0.81s CPU 0.92s WALL ( 11394 calls) 2385 write_rec : 0.22s CPU 0.32s WALL ( 292 calls) 2386 2387 2388 PHONON : 6m 2.21s CPU 6m 5.31s WALL 2389 2390 2391 This run was terminated on: 11:23:12 25Sep2019 2392 2393=------------------------------------------------------------------------------= 2394 JOB DONE. 2395=------------------------------------------------------------------------------= 2396