1 2 Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15:26:11 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 Waiting for input... 14 Reading input from standard input 15 Message from routine read_cards : 16 DEPRECATED: no units specified in ATOMIC_POSITIONS card 17 Message from routine read_cards : 18 ATOMIC_POSITIONS: units set to alat 19 20 Current dimensions of program PWSCF are: 21 Max number of different atomic species (ntypx) = 10 22 Max number of k-points (npk) = 40000 23 Max angular momentum in pseudopotentials (lmaxx) = 3 24 file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 25 26 Subspace diagonalization in iterative solution of the eigenvalue problem: 27 a serial algorithm will be used 28 29 30 Parallelization info 31 -------------------- 32 sticks: dense smooth PW G-vecs: dense smooth PW 33 Min 210 69 27 2799 533 141 34 Max 211 70 28 2802 534 142 35 Sum 421 139 55 5601 1067 283 36 37 38 39 bravais-lattice index = 2 40 lattice parameter (alat) = 6.4800 a.u. 41 unit-cell volume = 68.0244 (a.u.)^3 42 number of atoms/cell = 1 43 number of atomic types = 1 44 number of electrons = 10.00 45 number of Kohn-Sham states= 9 46 kinetic-energy cutoff = 24.0000 Ry 47 charge density cutoff = 288.0000 Ry 48 convergence threshold = 1.0E-10 49 mixing beta = 0.7000 50 number of iterations used = 8 plain mixing 51 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 52 53 celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000 54 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 55 56 crystal axes: (cart. coord. in units of alat) 57 a(1) = ( -0.500000 0.000000 0.500000 ) 58 a(2) = ( 0.000000 0.500000 0.500000 ) 59 a(3) = ( -0.500000 0.500000 0.000000 ) 60 61 reciprocal axes: (cart. coord. in units 2 pi/alat) 62 b(1) = ( -1.000000 -1.000000 1.000000 ) 63 b(2) = ( 1.000000 1.000000 1.000000 ) 64 b(3) = ( -1.000000 1.000000 -1.000000 ) 65 66 67 PseudoPot. # 1 for Ni read from file: 68 /home/pietro/espresso-svn/pseudo/Ni.pz-nd-rrkjus.UPF 69 MD5 check sum: bf64e4f20c74808dea28321d1ca350c3 70 Pseudo is Ultrasoft + core correction, Zval = 10.0 71 Generated by new atomic code, or converted to UPF format 72 Using radial grid of 1203 points, 6 beta functions with: 73 l(1) = 0 74 l(2) = 0 75 l(3) = 1 76 l(4) = 1 77 l(5) = 2 78 l(6) = 2 79 Q(r) pseudized with 0 coefficients 80 81 82 atomic species valence mass pseudopotential 83 Ni 10.00 58.69000 Ni( 1.00) 84 85 Starting magnetic structure 86 atomic species magnetization 87 Ni 0.800 88 89 48 Sym. Ops., with inversion, found 90 91 92 93 Cartesian axes 94 95 site n. atom positions (alat units) 96 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 97 98 number of k points= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 99 cart. coord. in units 2pi/alat 100 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 101 k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0156250 102 k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 103 k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0156250 104 k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0078125 105 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 106 k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0468750 107 k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0468750 108 k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0468750 109 k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0468750 110 k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0468750 111 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0234375 112 k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0117188 113 k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0468750 114 k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0468750 115 k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0468750 116 k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0234375 117 k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0117188 118 k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0468750 119 k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0234375 120 k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0058594 121 k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0468750 122 k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0937500 123 k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0468750 124 k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0468750 125 k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500 126 k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0468750 127 k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0234375 128 k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0117188 129 130 Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25) 131 132 Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15) 133 134 Estimated max dynamical RAM per process > 3.50MB 135 136 Estimated total allocated dynamical RAM > 7.01MB 137 Generating pointlists ... 138 new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1 139 140 Check: negative/imaginary core charge= -0.000015 0.000000 141 142 Initial potential from superposition of free atoms 143 144 starting charge 9.99966, renormalised to 10.00000 145 Starting wfc are 6 randomized atomic wfcs + 3 random wfc 146 147 total cpu time spent up to now is 0.5 secs 148 149 per-process dynamical memory: 9.1 Mb 150 151 Self-consistent Calculation 152 153 iteration # 1 ecut= 24.00 Ry beta=0.70 154 Davidson diagonalization with overlap 155 ethr = 1.00E-02, avg # of iterations = 4.4 156 157 total cpu time spent up to now is 0.7 secs 158 159 total energy = -85.29736499 Ry 160 Harris-Foulkes estimate = -85.18726532 Ry 161 estimated scf accuracy < 1.12025726 Ry 162 163 total magnetization = 1.98 Bohr mag/cell 164 absolute magnetization = 1.98 Bohr mag/cell 165 166 iteration # 2 ecut= 24.00 Ry beta=0.70 167 Davidson diagonalization with overlap 168 ethr = 1.00E-02, avg # of iterations = 1.9 169 170 total cpu time spent up to now is 0.8 secs 171 172 total energy = -85.49775274 Ry 173 Harris-Foulkes estimate = -85.82724705 Ry 174 estimated scf accuracy < 1.04398824 Ry 175 176 total magnetization = 0.66 Bohr mag/cell 177 absolute magnetization = 0.78 Bohr mag/cell 178 179 iteration # 3 ecut= 24.00 Ry beta=0.70 180 Davidson diagonalization with overlap 181 ethr = 1.00E-02, avg # of iterations = 1.1 182 183 total cpu time spent up to now is 0.9 secs 184 185 total energy = -85.70157045 Ry 186 Harris-Foulkes estimate = -85.67274209 Ry 187 estimated scf accuracy < 0.05518824 Ry 188 189 total magnetization = 1.12 Bohr mag/cell 190 absolute magnetization = 1.20 Bohr mag/cell 191 192 iteration # 4 ecut= 24.00 Ry beta=0.70 193 Davidson diagonalization with overlap 194 ethr = 5.52E-04, avg # of iterations = 1.0 195 196 total cpu time spent up to now is 1.0 secs 197 198 total energy = -85.72182865 Ry 199 Harris-Foulkes estimate = -85.72114877 Ry 200 estimated scf accuracy < 0.00203530 Ry 201 202 total magnetization = 0.71 Bohr mag/cell 203 absolute magnetization = 0.81 Bohr mag/cell 204 205 iteration # 5 ecut= 24.00 Ry beta=0.70 206 Davidson diagonalization with overlap 207 ethr = 2.04E-05, avg # of iterations = 1.9 208 209 total cpu time spent up to now is 1.1 secs 210 211 total energy = -85.72210020 Ry 212 Harris-Foulkes estimate = -85.72198983 Ry 213 estimated scf accuracy < 0.00011097 Ry 214 215 total magnetization = 0.73 Bohr mag/cell 216 absolute magnetization = 0.80 Bohr mag/cell 217 218 iteration # 6 ecut= 24.00 Ry beta=0.70 219 Davidson diagonalization with overlap 220 ethr = 1.11E-06, avg # of iterations = 1.8 221 222 total cpu time spent up to now is 1.2 secs 223 224 total energy = -85.72214663 Ry 225 Harris-Foulkes estimate = -85.72214349 Ry 226 estimated scf accuracy < 0.00007659 Ry 227 228 total magnetization = 0.73 Bohr mag/cell 229 absolute magnetization = 0.79 Bohr mag/cell 230 231 iteration # 7 ecut= 24.00 Ry beta=0.70 232 Davidson diagonalization with overlap 233 ethr = 7.66E-07, avg # of iterations = 1.4 234 235 total cpu time spent up to now is 1.3 secs 236 237 total energy = -85.72215434 Ry 238 Harris-Foulkes estimate = -85.72215247 Ry 239 estimated scf accuracy < 0.00000640 Ry 240 241 total magnetization = 0.74 Bohr mag/cell 242 absolute magnetization = 0.79 Bohr mag/cell 243 244 iteration # 8 ecut= 24.00 Ry beta=0.70 245 Davidson diagonalization with overlap 246 ethr = 6.40E-08, avg # of iterations = 1.3 247 248 total cpu time spent up to now is 1.5 secs 249 250 total energy = -85.72215485 Ry 251 Harris-Foulkes estimate = -85.72215373 Ry 252 estimated scf accuracy < 0.00000228 Ry 253 254 total magnetization = 0.73 Bohr mag/cell 255 absolute magnetization = 0.79 Bohr mag/cell 256 257 iteration # 9 ecut= 24.00 Ry beta=0.70 258 Davidson diagonalization with overlap 259 ethr = 2.28E-08, avg # of iterations = 1.0 260 261 total cpu time spent up to now is 1.6 secs 262 263 total energy = -85.72215474 Ry 264 Harris-Foulkes estimate = -85.72215474 Ry 265 estimated scf accuracy < 5.7E-09 Ry 266 267 total magnetization = 0.74 Bohr mag/cell 268 absolute magnetization = 0.79 Bohr mag/cell 269 270 iteration # 10 ecut= 24.00 Ry beta=0.70 271 Davidson diagonalization with overlap 272 ethr = 5.68E-11, avg # of iterations = 2.6 273 274 total cpu time spent up to now is 1.7 secs 275 276 total energy = -85.72215474 Ry 277 Harris-Foulkes estimate = -85.72215474 Ry 278 estimated scf accuracy < 1.3E-09 Ry 279 280 total magnetization = 0.74 Bohr mag/cell 281 absolute magnetization = 0.79 Bohr mag/cell 282 283 iteration # 11 ecut= 24.00 Ry beta=0.70 284 Davidson diagonalization with overlap 285 ethr = 1.30E-11, avg # of iterations = 1.0 286 287 total cpu time spent up to now is 1.8 secs 288 289 total energy = -85.72215474 Ry 290 Harris-Foulkes estimate = -85.72215474 Ry 291 estimated scf accuracy < 6.9E-10 Ry 292 293 total magnetization = 0.74 Bohr mag/cell 294 absolute magnetization = 0.79 Bohr mag/cell 295 296 iteration # 12 ecut= 24.00 Ry beta=0.70 297 Davidson diagonalization with overlap 298 ethr = 6.89E-12, avg # of iterations = 1.0 299 300 Magnetic moment per site: 301 atom: 1 charge: 8.6852 magn: 0.7603 constr: 0.0000 302 303 total cpu time spent up to now is 1.9 secs 304 305 End of self-consistent calculation 306 307 ------ SPIN UP ------------ 308 309 310 k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev): 311 312 5.7305 12.5712 12.5712 12.5712 13.8685 13.8685 39.8625 44.2585 313 44.2585 314 315 k =-0.1250 0.1250-0.1250 ( 138 PWs) bands (ev): 316 317 6.3719 12.4115 12.7059 12.7059 13.8206 13.8206 37.2245 41.0650 318 43.4084 319 320 k =-0.2500 0.2500-0.2500 ( 138 PWs) bands (ev): 321 322 8.0791 12.2267 12.8198 12.8198 13.9497 13.9497 30.5930 40.0630 323 42.3246 324 325 k =-0.3750 0.3750-0.3750 ( 144 PWs) bands (ev): 326 327 9.6457 12.6685 12.6685 13.2069 14.3954 14.3954 24.6632 38.8443 328 41.6208 329 330 k = 0.5000-0.5000 0.5000 ( 138 PWs) bands (ev): 331 332 9.9505 12.5739 12.5739 14.6289 14.6289 14.9525 21.4619 38.3191 333 41.3673 334 335 k = 0.0000 0.2500 0.0000 ( 137 PWs) bands (ev): 336 337 6.5825 12.2582 12.8244 12.8244 13.5864 13.9825 38.7873 40.4097 338 40.4097 339 340 k =-0.1250 0.3750-0.1250 ( 140 PWs) bands (ev): 341 342 7.9414 11.9565 12.9054 13.0462 13.6460 14.1408 33.2039 38.4289 343 38.7884 344 345 k =-0.2500 0.5000-0.2500 ( 142 PWs) bands (ev): 346 347 9.6950 12.0750 12.5785 12.9895 14.4916 14.6733 26.8627 37.3414 348 37.6135 349 350 k = 0.6250-0.3750 0.6250 ( 134 PWs) bands (ev): 351 352 10.2857 12.2991 12.8429 13.0798 14.6447 16.6191 22.0919 35.6734 353 38.1839 354 355 k = 0.5000-0.2500 0.5000 ( 134 PWs) bands (ev): 356 357 10.2327 12.3923 12.8446 12.9004 14.3196 16.0908 23.3802 34.6214 358 39.8221 359 360 k = 0.3750-0.1250 0.3750 ( 140 PWs) bands (ev): 361 362 9.1996 12.0379 12.6758 13.0168 13.7192 14.7617 28.8955 34.6163 363 41.7682 364 365 k = 0.2500 0.0000 0.2500 ( 141 PWs) bands (ev): 366 367 7.3832 12.1560 12.8369 12.9270 13.5575 14.0920 35.1278 35.9823 368 43.7359 369 370 k = 0.0000 0.5000 0.0000 ( 133 PWs) bands (ev): 371 372 8.7606 11.5385 13.2088 13.5180 13.5180 14.2624 35.6632 35.6632 373 36.4490 374 375 k =-0.1250 0.6250-0.1250 ( 137 PWs) bands (ev): 376 377 10.0063 11.2811 12.9186 13.6870 14.5433 14.8674 29.9464 33.4406 378 34.2624 379 380 k = 0.7500-0.2500 0.7500 ( 132 PWs) bands (ev): 381 382 10.7509 11.4464 12.6473 13.5452 14.6842 17.7246 24.3164 30.7437 383 34.4923 384 385 k = 0.6250-0.1250 0.6250 ( 129 PWs) bands (ev): 386 387 11.0558 11.7231 12.3828 13.4201 14.3307 19.0643 22.7924 29.0335 388 36.3992 389 390 k = 0.5000 0.0000 0.5000 ( 138 PWs) bands (ev): 391 392 10.7073 11.8680 12.1965 13.3768 13.7487 16.3709 27.5388 28.9887 393 39.6642 394 395 k = 0.0000 0.7500 0.0000 ( 129 PWs) bands (ev): 396 397 10.1035 10.8632 14.3706 14.3706 14.5491 15.0238 29.5494 32.1910 398 32.1910 399 400 k = 0.8750-0.1250 0.8750 ( 131 PWs) bands (ev): 401 402 10.3481 10.8131 13.8640 14.3421 14.7300 17.9766 26.7194 28.0747 403 31.8572 404 405 k = 0.7500 0.0000 0.7500 ( 134 PWs) bands (ev): 406 407 10.8418 11.1527 12.9528 14.0476 14.5027 21.3909 23.0442 25.9411 408 33.3897 409 410 k = 0.0000-1.0000 0.0000 ( 126 PWs) bands (ev): 411 412 10.0961 10.5956 14.6700 14.7911 14.7911 17.8539 25.2060 30.8731 413 30.8731 414 415 k =-0.2500 0.5000 0.0000 ( 137 PWs) bands (ev): 416 417 9.3959 11.6601 12.6079 13.5296 13.6847 14.8054 31.4923 32.2126 418 37.9331 419 420 k = 0.6250-0.3750 0.8750 ( 136 PWs) bands (ev): 421 422 10.6805 11.7981 12.2217 13.4166 14.2771 16.5198 25.7542 31.6133 423 34.9216 424 425 k = 0.5000-0.2500 0.7500 ( 132 PWs) bands (ev): 426 427 10.8947 11.8017 12.5001 13.2739 14.5312 18.8871 21.8681 32.1772 428 33.1938 429 430 k = 0.7500-0.2500 1.0000 ( 129 PWs) bands (ev): 431 432 10.5988 11.1287 12.8515 14.2495 14.3657 16.9116 28.7898 29.4299 433 30.5238 434 435 k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev): 436 437 11.0262 11.3454 12.4579 13.8805 14.6231 20.4026 23.8706 27.7713 438 30.1368 439 440 k = 0.5000 0.0000 0.7500 ( 134 PWs) bands (ev): 441 442 11.4027 11.6020 11.9030 13.7220 14.3716 19.4929 24.6690 27.1282 443 32.0363 444 445 k =-0.2500-1.0000 0.0000 ( 130 PWs) bands (ev): 446 447 10.5179 10.9117 13.4447 14.3002 14.7917 19.8966 25.4014 27.7178 448 28.8755 449 450 k =-0.5000-1.0000 0.0000 ( 144 PWs) bands (ev): 451 452 11.0717 11.8733 11.8733 13.7926 14.7923 23.5169 23.5169 25.8820 453 27.1503 454 455 ------ SPIN DOWN ---------- 456 457 458 k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev): 459 460 5.7965 13.3773 13.3773 13.3773 14.6220 14.6220 39.8592 44.3161 461 44.3161 462 463 k =-0.1250 0.1250-0.1250 ( 138 PWs) bands (ev): 464 465 6.4385 13.1964 13.5155 13.5155 14.5721 14.5721 37.3663 41.0820 466 43.5306 467 468 k =-0.2500 0.2500-0.2500 ( 138 PWs) bands (ev): 469 470 8.1752 12.9250 13.6015 13.6015 14.7367 14.7367 30.8294 40.0722 471 42.4924 472 473 k =-0.3750 0.3750-0.3750 ( 144 PWs) bands (ev): 474 475 9.9823 13.4117 13.4117 13.5593 15.2346 15.2346 25.0097 38.8365 476 41.7801 477 478 k = 0.5000-0.5000 0.5000 ( 138 PWs) bands (ev): 479 480 10.4535 13.3053 13.3053 14.9850 15.4881 15.4881 21.9619 38.3029 481 41.5037 482 483 k = 0.0000 0.2500 0.0000 ( 137 PWs) bands (ev): 484 485 6.6490 13.0405 13.6389 13.6389 14.3192 14.7404 38.8829 40.5611 486 40.5611 487 488 k =-0.1250 0.3750-0.1250 ( 140 PWs) bands (ev): 489 490 8.0221 12.7006 13.6693 13.8523 14.4095 14.9210 33.4070 38.5931 491 38.8750 492 493 k =-0.2500 0.5000-0.2500 ( 142 PWs) bands (ev): 494 495 9.9308 12.6722 13.3042 13.7552 15.3258 15.4030 27.1474 37.4311 496 37.7736 497 498 k = 0.6250-0.3750 0.6250 ( 134 PWs) bands (ev): 499 500 10.7942 12.9321 13.5840 13.6431 15.5056 17.0722 22.5268 35.7972 501 38.3363 502 503 k = 0.5000-0.2500 0.5000 ( 134 PWs) bands (ev): 504 505 10.6834 13.0511 13.4198 13.5824 15.1676 16.6896 23.7568 34.7750 506 39.8898 507 508 k = 0.3750-0.1250 0.3750 ( 140 PWs) bands (ev): 509 510 9.3445 12.7150 13.4034 13.7815 14.5198 15.5531 29.1535 34.7850 511 41.8223 512 513 k = 0.2500 0.0000 0.2500 ( 141 PWs) bands (ev): 514 515 7.4554 12.9165 13.6194 13.7510 14.2899 14.8695 35.3306 36.1187 516 43.7693 517 518 k = 0.0000 0.5000 0.0000 ( 133 PWs) bands (ev): 519 520 8.8678 12.2700 13.8446 14.3607 14.3607 15.0314 35.8173 35.8173 521 36.5702 522 523 k =-0.1250 0.6250-0.1250 ( 137 PWs) bands (ev): 524 525 10.2504 11.9764 13.5604 14.4971 15.3670 15.5588 30.1576 33.6274 526 34.4028 527 528 k = 0.7500-0.2500 0.7500 ( 132 PWs) bands (ev): 529 530 11.2599 12.0221 13.3079 14.3135 15.5511 18.1899 24.6093 30.9566 531 34.6299 532 533 k = 0.6250-0.1250 0.6250 ( 129 PWs) bands (ev): 534 535 11.6318 12.2493 13.0471 14.1601 15.2014 19.4697 23.1526 29.2581 536 36.5520 537 538 k = 0.5000 0.0000 0.5000 ( 138 PWs) bands (ev): 539 540 10.9955 12.5583 12.8405 14.0913 14.6151 17.0345 27.8288 29.1951 541 39.8324 542 543 k = 0.0000 0.7500 0.0000 ( 129 PWs) bands (ev): 544 545 10.4860 11.5517 15.2610 15.2610 15.2955 15.3297 29.7970 32.3036 546 32.3036 547 548 k = 0.8750-0.1250 0.8750 ( 131 PWs) bands (ev): 549 550 10.8196 11.4832 14.5809 15.1368 15.6164 18.2983 27.0207 28.2526 551 31.9608 552 553 k = 0.7500 0.0000 0.7500 ( 134 PWs) bands (ev): 554 555 11.3921 11.7603 13.6329 14.7929 15.4085 21.6873 23.3239 26.2418 556 33.5163 557 558 k = 0.0000-1.0000 0.0000 ( 126 PWs) bands (ev): 559 560 10.5720 11.2682 15.4556 15.7116 15.7116 17.9094 25.5761 30.9560 561 30.9560 562 563 k =-0.2500 0.5000 0.0000 ( 137 PWs) bands (ev): 564 565 9.5284 12.3789 13.3188 14.3777 14.4008 15.5910 31.7374 32.3780 566 38.0766 567 568 k = 0.6250-0.3750 0.8750 ( 136 PWs) bands (ev): 569 570 11.0600 12.3925 12.9149 14.1641 15.1163 17.1277 26.0447 31.8037 571 35.0915 572 573 k = 0.5000-0.2500 0.7500 ( 132 PWs) bands (ev): 574 575 11.4630 12.3489 13.1524 14.0152 15.4008 19.2507 22.2871 32.3634 576 33.3735 577 578 k = 0.7500-0.2500 1.0000 ( 129 PWs) bands (ev): 579 580 11.0067 11.8117 13.4979 14.9878 15.2569 17.4275 29.0185 29.6274 581 30.7169 582 583 k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev): 584 585 11.5483 11.9810 13.1240 14.6200 15.5249 20.7520 24.1533 28.0261 586 30.3187 587 588 k = 0.5000 0.0000 0.7500 ( 134 PWs) bands (ev): 589 590 11.8786 12.2427 12.5760 14.4458 15.2666 19.9047 24.9595 27.3700 591 32.2245 592 593 k =-0.2500-1.0000 0.0000 ( 130 PWs) bands (ev): 594 595 11.0118 11.5810 14.1554 15.0588 15.7123 20.1540 25.7454 27.9227 596 29.0191 597 598 k =-0.5000-1.0000 0.0000 ( 144 PWs) bands (ev): 599 600 11.5899 12.5415 12.5415 14.5152 15.7129 23.7884 23.7884 26.1762 601 27.3639 602 603 the Fermi energy is 15.2931 ev 604 605! total energy = -85.72215474 Ry 606 Harris-Foulkes estimate = -85.72215474 Ry 607 estimated scf accuracy < 5.9E-13 Ry 608 609 The total energy is the sum of the following terms: 610 611 one-electron contribution = 0.31311987 Ry 612 hartree contribution = 14.32404327 Ry 613 xc contribution = -29.60503119 Ry 614 ewald contribution = -70.75404435 Ry 615 smearing contrib. (-TS) = -0.00024233 Ry 616 617 total magnetization = 0.74 Bohr mag/cell 618 absolute magnetization = 0.79 Bohr mag/cell 619 620 convergence has been achieved in 12 iterations 621 622 Writing output data file ni.save 623 624 init_run : 0.45s CPU 0.46s WALL ( 1 calls) 625 electrons : 1.32s CPU 1.38s WALL ( 1 calls) 626 627 Called by init_run: 628 wfcinit : 0.02s CPU 0.03s WALL ( 1 calls) 629 potinit : 0.01s CPU 0.01s WALL ( 1 calls) 630 631 Called by electrons: 632 c_bands : 0.84s CPU 0.89s WALL ( 12 calls) 633 sum_band : 0.30s CPU 0.31s WALL ( 12 calls) 634 v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) 635 newd : 0.13s CPU 0.12s WALL ( 13 calls) 636 mix_rho : 0.01s CPU 0.01s WALL ( 12 calls) 637 638 Called by c_bands: 639 init_us_2 : 0.04s CPU 0.05s WALL ( 1450 calls) 640 cegterg : 0.77s CPU 0.82s WALL ( 696 calls) 641 642 Called by sum_band: 643 sum_band:bec : 0.00s CPU 0.00s WALL ( 696 calls) 644 addusdens : 0.16s CPU 0.16s WALL ( 12 calls) 645 646 Called by *egterg: 647 h_psi : 0.47s CPU 0.48s WALL ( 1935 calls) 648 s_psi : 0.02s CPU 0.04s WALL ( 1935 calls) 649 g_psi : 0.00s CPU 0.00s WALL ( 1181 calls) 650 cdiaghg : 0.18s CPU 0.20s WALL ( 1877 calls) 651 652 Called by h_psi: 653 h_psi:pot : 0.46s CPU 0.48s WALL ( 1935 calls) 654 h_psi:calbec : 0.05s CPU 0.04s WALL ( 1935 calls) 655 vloc_psi : 0.38s CPU 0.39s WALL ( 1935 calls) 656 add_vuspsi : 0.02s CPU 0.04s WALL ( 1935 calls) 657 658 General routines 659 calbec : 0.06s CPU 0.06s WALL ( 2631 calls) 660 fft : 0.02s CPU 0.02s WALL ( 211 calls) 661 ffts : 0.00s CPU 0.00s WALL ( 50 calls) 662 fftw : 0.34s CPU 0.37s WALL ( 35004 calls) 663 interpolate : 0.00s CPU 0.01s WALL ( 50 calls) 664 davcio : 0.00s CPU 0.00s WALL ( 58 calls) 665 666 Parallel routines 667 fft_scatter : 0.10s CPU 0.11s WALL ( 35265 calls) 668 669 PWSCF : 1.89s CPU 1.96s WALL 670 671 672 This run was terminated on: 15:26:13 7Feb2017 673 674=------------------------------------------------------------------------------= 675 JOB DONE. 676=------------------------------------------------------------------------------= 677