1 2 Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:57:41 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/nickel.save 16 17 Info: using nr1, nr2, nr3 values from input 18 19 Info: using nr1, nr2, nr3 values from input 20 21 IMPORTANT: XC functional enforced from input : 22 Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) 23 Any further DFT definition will be discarded 24 Please, verify this is what you really want 25 26 file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 27 28 Parallelization info 29 -------------------- 30 sticks: dense smooth PW G-vecs: dense smooth PW 31 Min 225 81 30 3210 705 165 32 Max 226 82 31 3213 706 166 33 Sum 451 163 61 6423 1411 331 34 35 Generating pointlists ... 36 new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1 37 38 Check: negative/imaginary core charge= -0.000020 0.000000 39 40 Calculation of q = 0.0000000 0.0000000 1.0000000 41 42 Info: using nr1, nr2, nr3 values from input 43 44 Info: using nr1, nr2, nr3 values from input 45 46 Parallelization info 47 -------------------- 48 sticks: dense smooth PW G-vecs: dense smooth PW 49 Min 225 81 42 3210 705 264 50 Max 226 82 43 3213 706 267 51 Sum 451 163 85 6423 1411 531 52 53 54 55 bravais-lattice index = 2 56 lattice parameter (alat) = 6.6500 a.u. 57 unit-cell volume = 73.5199 (a.u.)^3 58 number of atoms/cell = 1 59 number of atomic types = 1 60 number of electrons = 10.00 61 number of Kohn-Sham states= 9 62 kinetic-energy cutoff = 27.0000 Ry 63 charge density cutoff = 300.0000 Ry 64 Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) 65 66 celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 67 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 68 69 crystal axes: (cart. coord. in units of alat) 70 a(1) = ( -0.500000 0.000000 0.500000 ) 71 a(2) = ( 0.000000 0.500000 0.500000 ) 72 a(3) = ( -0.500000 0.500000 0.000000 ) 73 74 reciprocal axes: (cart. coord. in units 2 pi/alat) 75 b(1) = ( -1.000000 -1.000000 1.000000 ) 76 b(2) = ( 1.000000 1.000000 1.000000 ) 77 b(3) = ( -1.000000 1.000000 -1.000000 ) 78 79 80 PseudoPot. # 1 for Ni read from file: 81 /home/pietro/espresso-svn/pseudo/Ni.pbe-nd-rrkjus.UPF 82 MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 83 Pseudo is Ultrasoft + core correction, Zval = 10.0 84 Generated by new atomic code, or converted to UPF format 85 Using radial grid of 1203 points, 6 beta functions with: 86 l(1) = 0 87 l(2) = 0 88 l(3) = 1 89 l(4) = 1 90 l(5) = 2 91 l(6) = 2 92 Q(r) pseudized with 0 coefficients 93 94 95 atomic species valence mass pseudopotential 96 Ni 10.00 58.69340 Ni( 1.00) 97 98 Starting magnetic structure 99 atomic species magnetization 100 Ni 0.500 101 102 48 Sym. Ops., with inversion, found 103 104 105 106 Cartesian axes 107 108 site n. atom positions (alat units) 109 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 110 111 number of k points= 40 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 112 cart. coord. in units 2pi/alat 113 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 114 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 115 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 116 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 117 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 118 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 119 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 120 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 121 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 122 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 123 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 124 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 125 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 126 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 127 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 128 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 129 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 130 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 131 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 132 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 133 k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 134 k( 22) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 135 k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 136 k( 24) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 137 k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 138 k( 26) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 139 k( 27) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 140 k( 28) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 141 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 142 k( 30) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 143 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 144 k( 32) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 145 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 146 k( 34) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 147 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 148 k( 36) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 149 k( 37) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 150 k( 38) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 151 k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 152 k( 40) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 153 154 Dense grid: 6423 G-vectors FFT dimensions: ( 27, 27, 27) 155 156 Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15) 157 158 Estimated max dynamical RAM per process > 1.69MB 159 160 Estimated total allocated dynamical RAM > 3.38MB 161 Generating pointlists ... 162 163 Check: negative/imaginary core charge= -0.000020 0.000000 164 165 The potential is recalculated from file : 166 /home/pietro/espresso-svn/tempdir/_ph0/nickel.save/charge-density.dat 167 168 Starting wfc are 6 atomic + 3 random wfc 169 170 Band Structure Calculation 171 Davidson diagonalization with overlap 172 173 ethr = 1.00E-10, avg # of iterations = 14.1 174 175 total cpu time spent up to now is 1.0 secs 176 177 End of band structure calculation 178 179 ------ SPIN UP ------------ 180 181 182 k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 183 184 5.8697 11.5739 11.8319 11.8319 12.8613 12.8613 35.2151 39.1170 185 41.0562 186 187 k =-0.1250 0.1250 1.1250 ( 176 PWs) bands (ev): 188 189 9.7774 10.1644 12.8693 13.3037 13.6224 16.7880 24.9789 26.3754 190 30.0885 191 192 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 193 194 8.5750 11.2500 11.8343 12.1287 12.7521 13.6728 27.1042 32.6457 195 39.6758 196 197 k =-0.3750 0.3750 0.8750 ( 176 PWs) bands (ev): 198 199 10.3654 11.0168 11.5578 12.5018 13.2687 17.7550 21.2364 27.2375 200 34.3326 201 202 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 203 204 9.6624 11.5167 11.9827 12.1971 13.5534 15.4847 20.4983 33.7468 205 36.0279 206 207 k = 0.3750-0.3750 1.6250 ( 174 PWs) bands (ev): 208 209 9.0450 11.8255 11.8255 12.3363 13.3396 13.3396 23.0016 37.0668 210 39.2789 211 212 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 213 214 7.3631 11.1757 12.0273 12.1377 12.6935 13.1369 31.2698 36.2534 215 36.8262 216 217 k = 0.1250-0.1250 1.3750 ( 178 PWs) bands (ev): 218 219 9.3858 10.5803 12.0474 12.7104 13.4797 13.7867 28.1568 31.5072 220 32.3294 221 222 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 223 224 9.3858 10.5803 12.0474 12.7104 13.4797 13.7867 28.1568 31.5072 225 32.3294 226 227 k =-0.1250 0.6250 1.1250 ( 179 PWs) bands (ev): 228 229 10.3860 10.6412 11.6238 12.9147 13.5152 19.0390 22.3265 26.0100 230 28.3109 231 232 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 233 234 10.3860 10.6412 11.6238 12.9147 13.5152 19.0390 22.3265 26.0100 235 28.3109 236 237 k = 0.6250-0.1250 1.8750 ( 178 PWs) bands (ev): 238 239 9.3858 10.5803 12.0474 12.7104 13.4797 13.7867 28.1568 31.5072 240 32.3294 241 242 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 243 244 10.0139 11.0553 11.4269 12.4907 13.2324 15.3091 24.0931 29.7561 245 32.8980 246 247 k = 0.3750 0.1250 1.6250 ( 171 PWs) bands (ev): 248 249 8.5750 11.2500 11.8343 12.1287 12.7521 13.6728 27.1042 32.6457 250 39.6758 251 252 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 253 254 9.7774 10.1644 12.8693 13.3037 13.6224 16.7880 24.9789 26.3754 255 30.0885 256 257 k =-0.1250-0.8750 1.1250 ( 176 PWs) bands (ev): 258 259 9.7774 10.1644 12.8693 13.3037 13.6224 16.7880 24.9789 26.3754 260 30.0885 261 262 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 263 264 9.0450 11.8255 11.8255 12.3363 13.3396 13.3396 23.0016 37.0668 265 39.2789 266 267 k =-0.3750 0.3750 1.3750 ( 172 PWs) bands (ev): 268 269 9.6624 11.5167 11.9827 12.1971 13.5534 15.4847 20.4983 33.7468 270 36.0279 271 272 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 273 274 10.3654 11.0168 11.5578 12.5018 13.2687 17.7550 21.2364 27.2375 275 34.3326 276 277 k = 0.3750-0.3750 2.1250 ( 171 PWs) bands (ev): 278 279 8.5750 11.2500 11.8343 12.1287 12.7521 13.6728 27.1042 32.6457 280 39.6758 281 282 k = 0.3750-0.1250-0.3750 ( 171 PWs) bands (ev): 283 284 8.5750 11.2500 11.8343 12.1287 12.7521 13.6728 27.1042 32.6457 285 39.6758 286 287 k = 0.3750-0.1250 0.6250 ( 174 PWs) bands (ev): 288 289 10.0139 11.0553 11.4269 12.4907 13.2324 15.3091 24.0931 29.7561 290 32.8980 291 292 k =-0.3750 0.6250 0.3750 ( 172 PWs) bands (ev): 293 294 9.6624 11.5167 11.9827 12.1971 13.5534 15.4847 20.4983 33.7468 295 36.0279 296 297 k =-0.3750 0.6250 1.3750 ( 172 PWs) bands (ev): 298 299 9.6624 11.5167 11.9827 12.1971 13.5534 15.4847 20.4983 33.7468 300 36.0279 301 302 k =-0.1250 0.3750 0.1250 ( 169 PWs) bands (ev): 303 304 7.3631 11.1757 12.0273 12.1377 12.6935 13.1369 31.2698 36.2534 305 36.8262 306 307 k =-0.1250 0.3750 1.1250 ( 179 PWs) bands (ev): 308 309 10.3860 10.6412 11.6238 12.9147 13.5152 19.0390 22.3265 26.0100 310 28.3109 311 312 k = 0.1250-0.1250 0.6250 ( 178 PWs) bands (ev): 313 314 9.3858 10.5803 12.0474 12.7104 13.4797 13.7867 28.1568 31.5072 315 32.3294 316 317 k = 0.1250-0.1250 1.6250 ( 169 PWs) bands (ev): 318 319 7.3631 11.1757 12.0273 12.1377 12.6935 13.1369 31.2698 36.2534 320 36.8262 321 322 k =-0.1250 0.8750 0.6250 ( 179 PWs) bands (ev): 323 324 10.3860 10.6412 11.6238 12.9147 13.5152 19.0390 22.3265 26.0100 325 28.3109 326 327 k =-0.1250 0.8750 1.6250 ( 179 PWs) bands (ev): 328 329 10.3860 10.6412 11.6238 12.9147 13.5152 19.0390 22.3265 26.0100 330 28.3109 331 332 k = 0.8750 0.6250-0.1250 ( 179 PWs) bands (ev): 333 334 10.3860 10.6412 11.6238 12.9147 13.5152 19.0390 22.3265 26.0100 335 28.3109 336 337 k = 0.8750 0.6250 0.8750 ( 169 PWs) bands (ev): 338 339 7.3631 11.1757 12.0273 12.1377 12.6935 13.1369 31.2698 36.2534 340 36.8262 341 342 k = 0.1250 0.6250 0.3750 ( 174 PWs) bands (ev): 343 344 10.0139 11.0553 11.4269 12.4907 13.2324 15.3091 24.0931 29.7561 345 32.8980 346 347 k = 0.1250 0.6250 1.3750 ( 176 PWs) bands (ev): 348 349 10.3654 11.0168 11.5578 12.5018 13.2687 17.7550 21.2364 27.2375 350 34.3326 351 352 k = 0.6250 0.3750 0.1250 ( 174 PWs) bands (ev): 353 354 10.0139 11.0553 11.4269 12.4907 13.2324 15.3091 24.0931 29.7561 355 32.8980 356 357 k = 0.6250 0.3750 1.1250 ( 174 PWs) bands (ev): 358 359 10.0139 11.0553 11.4269 12.4907 13.2324 15.3091 24.0931 29.7561 360 32.8980 361 362 k = 0.1250-0.1250-0.8750 ( 176 PWs) bands (ev): 363 364 9.7774 10.1644 12.8693 13.3037 13.6224 16.7880 24.9789 26.3754 365 30.0885 366 367 k = 0.1250-0.1250 0.1250 ( 172 PWs) bands (ev): 368 369 5.8697 11.5739 11.8319 11.8319 12.8613 12.8613 35.2151 39.1170 370 41.0562 371 372 k =-0.3750 1.1250 0.3750 ( 176 PWs) bands (ev): 373 374 10.3654 11.0168 11.5578 12.5018 13.2687 17.7550 21.2364 27.2375 375 34.3326 376 377 k =-0.3750 1.1250 1.3750 ( 174 PWs) bands (ev): 378 379 10.0139 11.0553 11.4269 12.4907 13.2324 15.3091 24.0931 29.7561 380 32.8980 381 382 ------ SPIN DOWN ---------- 383 384 385 k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 386 387 5.8234 12.4452 12.7306 12.7306 13.5994 13.5994 35.2387 38.9840 388 41.0910 389 390 k =-0.1250 0.1250 1.1250 ( 176 PWs) bands (ev): 391 392 10.2089 10.8957 13.6527 14.1097 14.5846 17.0385 25.1834 26.4721 393 30.1021 394 395 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 396 397 8.6207 11.9920 12.5953 12.9299 13.5959 14.4987 27.2784 32.7142 398 39.6076 399 400 k =-0.3750 0.3750 0.8750 ( 176 PWs) bands (ev): 401 402 10.9698 11.5108 12.2800 13.2468 14.2186 18.1064 21.5401 27.3703 403 34.3959 404 405 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 406 407 10.1825 12.1397 12.7501 12.7926 14.4701 15.8905 20.9029 33.7519 408 36.0974 409 410 k = 0.3750-0.3750 1.6250 ( 174 PWs) bands (ev): 411 412 9.3306 12.6014 12.6014 12.6765 14.2264 14.2264 23.2891 36.8995 413 39.3684 414 415 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 416 417 7.3327 11.9983 12.8358 13.0200 13.4875 13.9186 31.3755 36.3332 418 36.7643 419 420 k = 0.1250-0.1250 1.3750 ( 178 PWs) bands (ev): 421 422 9.5396 11.3428 12.7065 13.5760 14.3301 14.5163 28.2785 31.5780 423 32.3841 424 425 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 426 427 9.5396 11.3428 12.7065 13.5760 14.3301 14.5163 28.2785 31.5780 428 32.3841 429 430 k =-0.1250 0.6250 1.1250 ( 179 PWs) bands (ev): 431 432 10.8817 11.3221 12.3443 13.6454 14.5133 19.3212 22.5348 26.1704 433 28.4084 434 435 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 436 437 10.8817 11.3221 12.3443 13.6454 14.5133 19.3212 22.5348 26.1704 438 28.4084 439 440 k = 0.6250-0.1250 1.8750 ( 178 PWs) bands (ev): 441 442 9.5396 11.3428 12.7065 13.5760 14.3301 14.5163 28.2785 31.5780 443 32.3841 444 445 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 446 447 10.3493 11.6766 12.1579 13.2575 14.1339 15.9186 24.3093 29.8490 448 32.9693 449 450 k = 0.3750 0.1250 1.6250 ( 171 PWs) bands (ev): 451 452 8.6207 11.9920 12.5953 12.9299 13.5959 14.4987 27.2784 32.7142 453 39.6076 454 455 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 456 457 10.2089 10.8957 13.6527 14.1097 14.5846 17.0385 25.1834 26.4721 458 30.1021 459 460 k =-0.1250-0.8750 1.1250 ( 176 PWs) bands (ev): 461 462 10.2089 10.8957 13.6527 14.1097 14.5846 17.0385 25.1834 26.4721 463 30.1021 464 465 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 466 467 9.3306 12.6014 12.6014 12.6765 14.2264 14.2264 23.2891 36.8995 468 39.3684 469 470 k =-0.3750 0.3750 1.3750 ( 172 PWs) bands (ev): 471 472 10.1825 12.1397 12.7501 12.7926 14.4701 15.8905 20.9029 33.7519 473 36.0974 474 475 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 476 477 10.9698 11.5108 12.2800 13.2468 14.2186 18.1064 21.5401 27.3703 478 34.3959 479 480 k = 0.3750-0.3750 2.1250 ( 171 PWs) bands (ev): 481 482 8.6207 11.9920 12.5953 12.9299 13.5959 14.4987 27.2784 32.7142 483 39.6076 484 485 k = 0.3750-0.1250-0.3750 ( 171 PWs) bands (ev): 486 487 8.6207 11.9920 12.5953 12.9299 13.5959 14.4987 27.2784 32.7142 488 39.6076 489 490 k = 0.3750-0.1250 0.6250 ( 174 PWs) bands (ev): 491 492 10.3493 11.6766 12.1579 13.2575 14.1339 15.9186 24.3093 29.8490 493 32.9693 494 495 k =-0.3750 0.6250 0.3750 ( 172 PWs) bands (ev): 496 497 10.1825 12.1397 12.7501 12.7926 14.4701 15.8905 20.9029 33.7519 498 36.0974 499 500 k =-0.3750 0.6250 1.3750 ( 172 PWs) bands (ev): 501 502 10.1825 12.1397 12.7501 12.7926 14.4701 15.8905 20.9029 33.7519 503 36.0974 504 505 k =-0.1250 0.3750 0.1250 ( 169 PWs) bands (ev): 506 507 7.3327 11.9983 12.8358 13.0200 13.4875 13.9186 31.3755 36.3332 508 36.7643 509 510 k =-0.1250 0.3750 1.1250 ( 179 PWs) bands (ev): 511 512 10.8817 11.3221 12.3443 13.6454 14.5133 19.3212 22.5348 26.1704 513 28.4084 514 515 k = 0.1250-0.1250 0.6250 ( 178 PWs) bands (ev): 516 517 9.5396 11.3428 12.7065 13.5760 14.3301 14.5163 28.2785 31.5780 518 32.3841 519 520 k = 0.1250-0.1250 1.6250 ( 169 PWs) bands (ev): 521 522 7.3327 11.9983 12.8358 13.0200 13.4875 13.9186 31.3755 36.3332 523 36.7643 524 525 k =-0.1250 0.8750 0.6250 ( 179 PWs) bands (ev): 526 527 10.8817 11.3221 12.3443 13.6454 14.5133 19.3212 22.5348 26.1704 528 28.4084 529 530 k =-0.1250 0.8750 1.6250 ( 179 PWs) bands (ev): 531 532 10.8817 11.3221 12.3443 13.6454 14.5133 19.3212 22.5348 26.1704 533 28.4084 534 535 k = 0.8750 0.6250-0.1250 ( 179 PWs) bands (ev): 536 537 10.8817 11.3221 12.3443 13.6454 14.5133 19.3212 22.5348 26.1704 538 28.4084 539 540 k = 0.8750 0.6250 0.8750 ( 169 PWs) bands (ev): 541 542 7.3327 11.9983 12.8358 13.0200 13.4875 13.9186 31.3755 36.3332 543 36.7643 544 545 k = 0.1250 0.6250 0.3750 ( 174 PWs) bands (ev): 546 547 10.3493 11.6766 12.1579 13.2575 14.1339 15.9186 24.3093 29.8490 548 32.9693 549 550 k = 0.1250 0.6250 1.3750 ( 176 PWs) bands (ev): 551 552 10.9698 11.5108 12.2800 13.2468 14.2186 18.1064 21.5401 27.3703 553 34.3959 554 555 k = 0.6250 0.3750 0.1250 ( 174 PWs) bands (ev): 556 557 10.3493 11.6766 12.1579 13.2575 14.1339 15.9186 24.3093 29.8490 558 32.9693 559 560 k = 0.6250 0.3750 1.1250 ( 174 PWs) bands (ev): 561 562 10.3493 11.6766 12.1579 13.2575 14.1339 15.9186 24.3093 29.8490 563 32.9693 564 565 k = 0.1250-0.1250-0.8750 ( 176 PWs) bands (ev): 566 567 10.2089 10.8957 13.6527 14.1097 14.5846 17.0385 25.1834 26.4721 568 30.1021 569 570 k = 0.1250-0.1250 0.1250 ( 172 PWs) bands (ev): 571 572 5.8234 12.4452 12.7306 12.7306 13.5994 13.5994 35.2387 38.9840 573 41.0910 574 575 k =-0.3750 1.1250 0.3750 ( 176 PWs) bands (ev): 576 577 10.9698 11.5108 12.2800 13.2468 14.2186 18.1064 21.5401 27.3703 578 34.3959 579 580 k =-0.3750 1.1250 1.3750 ( 174 PWs) bands (ev): 581 582 10.3493 11.6766 12.1579 13.2575 14.1339 15.9186 24.3093 29.8490 583 32.9693 584 585 the Fermi energy is 14.2874 ev 586 587 Writing output data file nickel.save 588 589 590 591 bravais-lattice index = 2 592 lattice parameter (alat) = 6.6500 a.u. 593 unit-cell volume = 73.5199 (a.u.)^3 594 number of atoms/cell = 1 595 number of atomic types = 1 596 kinetic-energy cut-off = 27.0000 Ry 597 charge density cut-off = 300.0000 Ry 598 convergence threshold = 1.0E-14 599 beta = 0.7000 600 number of iterations used = 4 601 Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) 602 603 604 celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000 605 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 606 607 crystal axes: (cart. coord. in units of alat) 608 a(1) = ( -0.5000 0.0000 0.5000 ) 609 a(2) = ( 0.0000 0.5000 0.5000 ) 610 a(3) = ( -0.5000 0.5000 0.0000 ) 611 612 reciprocal axes: (cart. coord. in units 2 pi/alat) 613 b(1) = ( -1.0000 -1.0000 1.0000 ) 614 b(2) = ( 1.0000 1.0000 1.0000 ) 615 b(3) = ( -1.0000 1.0000 -1.0000 ) 616 617 618 Atoms inside the unit cell: 619 620 Cartesian axes 621 622 site n. atom mass positions (alat units) 623 1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) 624 625 Computing dynamical matrix for 626 q = ( 0.0000000 0.0000000 1.0000000 ) 627 628 17 Sym.Ops. (with q -> -q+G ) 629 630 631 G cutoff = 336.0507 ( 3213 G-vectors) FFT grid: ( 27, 27, 27) 632 G cutoff = 120.9783 ( 705 G-vectors) smooth grid: ( 15, 15, 15) 633 634 number of k points= 80 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 635 cart. coord. in units 2pi/alat 636 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 637 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 638 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 639 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 640 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 641 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 642 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 643 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 644 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 645 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 646 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 647 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 648 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 649 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 650 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 651 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 652 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 653 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 654 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 655 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 656 k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 657 k( 22) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 658 k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 659 k( 24) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 660 k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 661 k( 26) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 662 k( 27) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 663 k( 28) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 664 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 665 k( 30) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 666 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 667 k( 32) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 668 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 669 k( 34) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 670 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 671 k( 36) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 672 k( 37) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 673 k( 38) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 674 k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 675 k( 40) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 676 k( 41) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 677 k( 42) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 678 k( 43) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 679 k( 44) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 680 k( 45) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 681 k( 46) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 682 k( 47) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 683 k( 48) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 684 k( 49) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 685 k( 50) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 686 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 687 k( 52) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 688 k( 53) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 689 k( 54) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 690 k( 55) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 691 k( 56) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 692 k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 693 k( 58) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 694 k( 59) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 695 k( 60) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 696 k( 61) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 697 k( 62) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 698 k( 63) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 699 k( 64) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 700 k( 65) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 701 k( 66) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 702 k( 67) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 703 k( 68) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 704 k( 69) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 705 k( 70) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 706 k( 71) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 707 k( 72) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 708 k( 73) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 709 k( 74) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 710 k( 75) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 711 k( 76) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 712 k( 77) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 713 k( 78) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 714 k( 79) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 715 k( 80) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 716 717 PseudoPot. # 1 for Ni read from file: 718 /home/pietro/espresso-svn/pseudo/Ni.pbe-nd-rrkjus.UPF 719 MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 720 Pseudo is Ultrasoft + core correction, Zval = 10.0 721 Generated by new atomic code, or converted to UPF format 722 Using radial grid of 1203 points, 6 beta functions with: 723 l(1) = 0 724 l(2) = 0 725 l(3) = 1 726 l(4) = 1 727 l(5) = 2 728 l(6) = 2 729 Q(r) pseudized with 0 coefficients 730 731 732 Mode symmetry, D_4h(4/mmm) point group: 733 734 735 Atomic displacements: 736 There are 2 irreducible representations 737 738 Representation 1 1 modes -A_2u X_4' M_4' To be done 739 740 Representation 2 2 modes -E_u X_5' M_5' To be done 741 742 743 744 Alpha used in Ewald sum = 2.8000 745 PHONON : 2.29s CPU 2.35s WALL 746 747 748 749 Representation # 1 mode # 1 750 751 Self-consistent Calculation 752 753 iter # 1 total cpu time : 2.5 secs av.it.: 5.0 754 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.350E-04 755 756 iter # 2 total cpu time : 2.7 secs av.it.: 6.8 757 thresh= 2.086E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.489E-04 758 759 iter # 3 total cpu time : 2.9 secs av.it.: 6.3 760 thresh= 1.578E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.228E-08 761 762 iter # 4 total cpu time : 3.1 secs av.it.: 6.7 763 thresh= 1.797E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.920E-10 764 765 iter # 5 total cpu time : 3.2 secs av.it.: 5.8 766 thresh= 1.709E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.470E-12 767 768 iter # 6 total cpu time : 3.4 secs av.it.: 6.3 769 thresh= 3.077E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.807E-14 770 771 iter # 7 total cpu time : 3.6 secs av.it.: 6.6 772 thresh= 2.193E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.618E-16 773 774 End of self-consistent calculation 775 776 Convergence has been achieved 777 778 779 Representation # 2 modes # 2 3 780 781 Self-consistent Calculation 782 783 iter # 1 total cpu time : 3.9 secs av.it.: 4.4 784 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.320E-05 785 786 iter # 2 total cpu time : 4.3 secs av.it.: 7.7 787 thresh= 3.633E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.000E-07 788 789 iter # 3 total cpu time : 4.6 secs av.it.: 7.6 790 thresh= 7.071E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.985E-09 791 792 iter # 4 total cpu time : 4.9 secs av.it.: 7.0 793 thresh= 5.463E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.376E-12 794 795 iter # 5 total cpu time : 5.3 secs av.it.: 7.0 796 thresh= 2.319E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.398E-13 797 798 iter # 6 total cpu time : 5.6 secs av.it.: 7.4 799 thresh= 3.739E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.344E-15 800 801 End of self-consistent calculation 802 803 Convergence has been achieved 804 805 Number of q in the star = 3 806 List of q in the star: 807 1 0.000000000 0.000000000 1.000000000 808 2 0.000000000 1.000000000 0.000000000 809 3 1.000000000 0.000000000 0.000000000 810 811 Diagonalizing the dynamical matrix 812 813 q = ( 0.000000000 0.000000000 1.000000000 ) 814 815 ************************************************************************** 816 freq ( 1) = 6.545889 [THz] = 218.347338 [cm-1] 817 freq ( 2) = 6.545889 [THz] = 218.347338 [cm-1] 818 freq ( 3) = 8.924083 [THz] = 297.675365 [cm-1] 819 ************************************************************************** 820 821 Mode symmetry, D_4h(4/mmm) point group: 822 823 freq ( 1 - 2) = 218.3 [cm-1] --> E_u X_5' M_5' 824 freq ( 3 - 3) = 297.7 [cm-1] --> A_2u X_4' M_4' 825 826 init_run : 0.30s CPU 0.30s WALL ( 1 calls) 827 electrons : 0.68s CPU 0.70s WALL ( 1 calls) 828 829 Called by init_run: 830 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 831 potinit : 0.02s CPU 0.02s WALL ( 1 calls) 832 833 Called by electrons: 834 c_bands : 0.68s CPU 0.70s WALL ( 1 calls) 835 v_of_rho : 0.05s CPU 0.05s WALL ( 2 calls) 836 newd : 0.02s CPU 0.02s WALL ( 2 calls) 837 838 Called by c_bands: 839 init_us_2 : 0.01s CPU 0.03s WALL ( 840 calls) 840 cegterg : 0.65s CPU 0.65s WALL ( 80 calls) 841 842 Called by sum_band: 843 844 Called by *egterg: 845 h_psi : 1.26s CPU 1.39s WALL ( 7301 calls) 846 s_psi : 0.26s CPU 0.24s WALL ( 14073 calls) 847 g_psi : 0.00s CPU 0.00s WALL ( 1129 calls) 848 cdiaghg : 0.26s CPU 0.24s WALL ( 1209 calls) 849 850 Called by h_psi: 851 h_psi:pot : 1.25s CPU 1.38s WALL ( 7301 calls) 852 h_psi:calbec : 0.09s CPU 0.13s WALL ( 7301 calls) 853 vloc_psi : 1.04s CPU 1.12s WALL ( 7301 calls) 854 add_vuspsi : 0.11s CPU 0.12s WALL ( 7301 calls) 855 856 General routines 857 calbec : 0.25s CPU 0.29s WALL ( 15993 calls) 858 fft : 0.12s CPU 0.13s WALL ( 712 calls) 859 ffts : 0.00s CPU 0.00s WALL ( 215 calls) 860 fftw : 1.04s CPU 1.08s WALL ( 90688 calls) 861 interpolate : 0.01s CPU 0.02s WALL ( 86 calls) 862 davcio : 0.03s CPU 0.04s WALL ( 3756 calls) 863 864 Parallel routines 865 fft_scatter : 0.34s CPU 0.39s WALL ( 91615 calls) 866 867 PHONON : 5.47s CPU 5.65s WALL 868 869 INITIALIZATION: 870 phq_setup : 0.11s CPU 0.11s WALL ( 1 calls) 871 phq_init : 0.53s CPU 0.53s WALL ( 1 calls) 872 873 phq_init : 0.53s CPU 0.53s WALL ( 1 calls) 874 set_drhoc : 0.20s CPU 0.20s WALL ( 3 calls) 875 init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) 876 init_us_1 : 0.64s CPU 0.64s WALL ( 2 calls) 877 newd : 0.02s CPU 0.02s WALL ( 2 calls) 878 dvanqq : 0.08s CPU 0.08s WALL ( 1 calls) 879 drho : 0.13s CPU 0.14s WALL ( 1 calls) 880 881 DYNAMICAL MATRIX: 882 dynmat0 : 0.17s CPU 0.17s WALL ( 1 calls) 883 phqscf : 3.18s CPU 3.30s WALL ( 1 calls) 884 dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) 885 886 phqscf : 3.18s CPU 3.30s WALL ( 1 calls) 887 solve_linter : 3.15s CPU 3.27s WALL ( 2 calls) 888 drhodv : 0.02s CPU 0.03s WALL ( 2 calls) 889 890 dynmat0 : 0.17s CPU 0.17s WALL ( 1 calls) 891 dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) 892 d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) 893 dynmatcc : 0.15s CPU 0.15s WALL ( 1 calls) 894 895 dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) 896 addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) 897 898 phqscf : 3.18s CPU 3.30s WALL ( 1 calls) 899 solve_linter : 3.15s CPU 3.27s WALL ( 2 calls) 900 901 solve_linter : 3.15s CPU 3.27s WALL ( 2 calls) 902 dvqpsi_us : 0.08s CPU 0.08s WALL ( 120 calls) 903 ortho : 0.09s CPU 0.06s WALL ( 760 calls) 904 cgsolve : 1.42s CPU 1.57s WALL ( 760 calls) 905 incdrhoscf : 0.15s CPU 0.14s WALL ( 760 calls) 906 addusddens : 0.31s CPU 0.31s WALL ( 15 calls) 907 vpsifft : 0.12s CPU 0.10s WALL ( 640 calls) 908 dv_of_drho : 0.15s CPU 0.15s WALL ( 19 calls) 909 mix_pot : 0.03s CPU 0.03s WALL ( 13 calls) 910 psymdvscf : 0.40s CPU 0.42s WALL ( 13 calls) 911 newdq : 0.34s CPU 0.32s WALL ( 13 calls) 912 adddvscf : 0.04s CPU 0.03s WALL ( 640 calls) 913 drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) 914 915 dvqpsi_us : 0.08s CPU 0.08s WALL ( 120 calls) 916 dvqpsi_us_on : 0.05s CPU 0.04s WALL ( 120 calls) 917 918 cgsolve : 1.42s CPU 1.57s WALL ( 760 calls) 919 ch_psi : 1.39s CPU 1.51s WALL ( 6012 calls) 920 921 ch_psi : 1.39s CPU 1.51s WALL ( 6012 calls) 922 h_psi : 1.26s CPU 1.39s WALL ( 7301 calls) 923 last : 0.25s CPU 0.28s WALL ( 6012 calls) 924 925 h_psi : 1.26s CPU 1.39s WALL ( 7301 calls) 926 add_vuspsi : 0.11s CPU 0.12s WALL ( 7301 calls) 927 928 incdrhoscf : 0.15s CPU 0.14s WALL ( 760 calls) 929 addusdbec : 0.02s CPU 0.03s WALL ( 880 calls) 930 931 drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) 932 933 General routines 934 calbec : 0.25s CPU 0.29s WALL ( 15993 calls) 935 fft : 0.12s CPU 0.13s WALL ( 712 calls) 936 ffts : 0.00s CPU 0.00s WALL ( 215 calls) 937 fftw : 1.04s CPU 1.08s WALL ( 90688 calls) 938 davcio : 0.03s CPU 0.04s WALL ( 3756 calls) 939 write_rec : 0.02s CPU 0.02s WALL ( 15 calls) 940 941 942 PHONON : 5.47s CPU 5.65s WALL 943 944 945 This run was terminated on: 14:57:46 7Feb2017 946 947=------------------------------------------------------------------------------= 948 JOB DONE. 949=------------------------------------------------------------------------------= 950