1 2 Program PWSCF v.6.3 starts on 26Jul2018 at 12:42: 5 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 4 processors 13 14 MPI processes distributed on 1 nodes 15 R & G space division: proc/nbgrp/npool/nimage = 4 16 Waiting for input... 17 Reading input from standard input 18 Message from routine read_cards : 19 DEPRECATED: no units specified in ATOMIC_POSITIONS card 20 Message from routine read_cards : 21 ATOMIC_POSITIONS: units set to alat 22 23 Current dimensions of program PWSCF are: 24 Max number of different atomic species (ntypx) = 10 25 Max number of k-points (npk) = 40000 26 Max angular momentum in pseudopotentials (lmaxx) = 3 27 28 Atomic positions and unit cell read from directory: 29 /home/degironc/QE/gitlab/fork/q-e/tempdir/ni.save/ 30 31 file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 32 33 Subspace diagonalization in iterative solution of the eigenvalue problem: 34 a serial algorithm will be used 35 36 37 Parallelization info 38 -------------------- 39 sticks: dense smooth PW G-vecs: dense smooth PW 40 Min 105 34 13 1399 266 70 41 Max 106 35 14 1402 267 71 42 Sum 421 139 55 5601 1067 283 43 44 45 46 bravais-lattice index = 2 47 lattice parameter (alat) = 6.4800 a.u. 48 unit-cell volume = 68.0244 (a.u.)^3 49 number of atoms/cell = 1 50 number of atomic types = 1 51 number of electrons = 10.00 52 number of Kohn-Sham states= 8 53 kinetic-energy cutoff = 24.0000 Ry 54 charge density cutoff = 288.0000 Ry 55 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 56 57 celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000 58 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 59 60 crystal axes: (cart. coord. in units of alat) 61 a(1) = ( -0.500000 0.000000 0.500000 ) 62 a(2) = ( 0.000000 0.500000 0.500000 ) 63 a(3) = ( -0.500000 0.500000 0.000000 ) 64 65 reciprocal axes: (cart. coord. in units 2 pi/alat) 66 b(1) = ( -1.000000 -1.000000 1.000000 ) 67 b(2) = ( 1.000000 1.000000 1.000000 ) 68 b(3) = ( -1.000000 1.000000 -1.000000 ) 69 70 71 PseudoPot. # 1 for Ni read from file: 72 /home/degironc/QE/gitlab/fork/q-e/pseudo/Ni.pz-nd-rrkjus.UPF 73 MD5 check sum: 1dd41f782accaa3d7277678a275dfa91 74 Pseudo is Ultrasoft + core correction, Zval = 10.0 75 Generated by new atomic code, or converted to UPF format 76 Using radial grid of 1203 points, 6 beta functions with: 77 l(1) = 0 78 l(2) = 0 79 l(3) = 1 80 l(4) = 1 81 l(5) = 2 82 l(6) = 2 83 Q(r) pseudized with 0 coefficients 84 85 86 atomic species valence mass pseudopotential 87 Ni 10.00 58.69000 Ni( 1.00) 88 89 Starting magnetic structure 90 atomic species magnetization 91 Ni 0.700 92 93 48 Sym. Ops., with inversion, found 94 95 96 97 Cartesian axes 98 99 site n. atom positions (alat units) 100 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 101 102 number of k points= 28 103 cart. coord. in units 2pi/alat 104 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143 105 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0357143 106 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0357143 107 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0357143 108 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0357143 109 k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0357143 110 k( 7) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0357143 111 k( 8) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0357143 112 k( 9) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0357143 113 k( 10) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0357143 114 k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0357143 115 k( 12) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143 116 k( 13) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0357143 117 k( 14) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0357143 118 k( 15) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0357143 119 k( 16) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0357143 120 k( 17) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0357143 121 k( 18) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0357143 122 k( 19) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0357143 123 k( 20) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0357143 124 k( 21) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0357143 125 k( 22) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0357143 126 k( 23) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143 127 k( 24) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0357143 128 k( 25) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0357143 129 k( 26) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0357143 130 k( 27) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0357143 131 k( 28) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0357143 132 133 Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25) 134 135 Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15) 136 137 Estimated max dynamical RAM per process > 6.11 MB 138 139 Estimated total dynamical RAM > 24.44 MB 140 Generating pointlists ... 141 new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1 142 143 Check: negative/imaginary core charge= -0.000015 0.000000 144 145 The potential is recalculated from file : 146 /home/degironc/QE/gitlab/fork/q-e/tempdir/ni.save/charge-density.dat 147 148 Starting wfcs are 6 randomized atomic wfcs + 2 random wfcs 149 150 Band Structure Calculation 151 PPCG style diagonalization 152 153 ethr = 1.00E-08, avg # of iterations = 13.4 154 155 total cpu time spent up to now is 2.3 secs 156 157 End of band structure calculation 158 159 ------ SPIN UP ------------ 160 161 162 k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev): 163 164 5.7473 12.6599 12.6599 12.6599 13.9575 13.9575 39.8753 44.2725 165 166 k = 0.0000 0.0000 0.1000 ( 137 PWs) bands (ev): 167 168 5.8865 12.6065 12.7011 12.7011 13.9081 13.9765 39.6517 43.2937 169 170 k = 0.0000 0.0000 0.2000 ( 137 PWs) bands (ev): 171 172 6.2976 12.4533 12.8236 12.8236 13.7686 14.0320 39.1208 41.4362 173 174 k = 0.0000 0.0000 0.3000 ( 141 PWs) bands (ev): 175 176 6.9592 12.2186 13.0225 13.0225 13.5680 14.1189 38.4943 39.4283 177 178 k = 0.0000 0.0000 0.4000 ( 133 PWs) bands (ev): 179 180 7.8229 11.9310 13.2898 13.2898 13.3665 14.2294 37.4888 37.4888 181 182 k = 0.0000 0.0000 0.5000 ( 133 PWs) bands (ev): 183 184 8.7820 11.6202 13.2850 13.6103 13.6103 14.3530 35.6878 35.6878 185 186 k = 0.0000 0.0000 0.6000 ( 133 PWs) bands (ev): 187 188 9.6147 11.3180 13.5556 13.9609 13.9609 14.4780 33.7648 34.0937 189 190 k = 0.0000 0.0000 0.7000 ( 129 PWs) bands (ev): 191 192 10.0687 11.0525 14.3083 14.3083 14.4221 14.5919 30.9485 32.7618 193 194 k = 0.0000 0.0000 0.8000 ( 129 PWs) bands (ev): 195 196 10.1836 10.8464 14.6093 14.6093 14.6831 15.7791 28.3000 31.7482 197 198 k = 0.0000 0.0000 0.9000 ( 129 PWs) bands (ev): 199 200 10.1712 10.7161 14.7420 14.8166 14.8166 17.1864 26.1701 31.1098 201 202 k = 0.0000 0.0000 1.0000 ( 126 PWs) bands (ev): 203 204 10.1558 10.6717 14.7623 14.8909 14.8909 17.8702 25.2537 30.8908 205 206 k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev): 207 208 5.7473 12.6599 12.6599 12.6599 13.9575 13.9575 39.8753 44.2725 209 210 k = 0.0000 0.1000 0.1000 ( 137 PWs) bands (ev): 211 212 6.0244 12.5772 12.7202 12.7367 13.8947 13.9655 39.2125 41.5786 213 214 k = 0.0000 0.2000 0.2000 ( 141 PWs) bands (ev): 215 216 6.8278 12.3663 12.8887 12.8939 13.7364 14.0517 36.7267 37.7932 217 218 k = 0.0000 0.3000 0.3000 ( 141 PWs) bands (ev): 219 220 8.0617 12.1196 12.8985 13.1607 13.5578 14.4028 33.5665 34.3285 221 222 k = 0.0000 0.4000 0.4000 ( 137 PWs) bands (ev): 223 224 9.5103 11.9476 12.6680 13.4443 13.4896 15.1480 30.4697 31.3729 225 226 k = 0.0000 0.5000 0.5000 ( 138 PWs) bands (ev): 227 228 10.7482 11.9461 12.2719 13.4616 13.8432 16.4456 27.5773 29.0187 229 230 k = 0.0000 0.6000 0.6000 ( 136 PWs) bands (ev): 231 232 11.3074 11.8028 12.1808 13.6370 14.1839 18.5593 24.9245 27.3349 233 234 k = 0.0000 0.7000 0.7000 ( 132 PWs) bands (ev): 235 236 11.1346 11.4017 12.6821 13.9495 14.4788 21.4439 22.5271 26.2903 237 238 k = 0.0000 0.8000 0.8000 ( 134 PWs) bands (ev): 239 240 10.6787 11.0453 13.4371 14.3240 14.7037 20.4107 24.6949 25.8973 241 242 k = 0.0000 0.9000 0.9000 ( 130 PWs) bands (ev): 243 244 10.3009 10.7705 14.3413 14.6381 14.8435 18.6914 25.3031 28.6529 245 246 k = 0.0000 1.0000 1.0000 ( 126 PWs) bands (ev): 247 248 10.1558 10.6717 14.7623 14.8909 14.8909 17.8702 25.2537 30.8908 249 250 k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev): 251 252 5.7473 12.6599 12.6599 12.6599 13.9575 13.9575 39.8753 44.2725 253 254 k = 0.1000 0.1000 0.1000 ( 135 PWs) bands (ev): 255 256 6.1610 12.5513 12.7522 12.7522 13.9209 13.9209 38.3945 41.3938 257 258 k = 0.2000 0.2000 0.2000 ( 138 PWs) bands (ev): 259 260 7.3260 12.3392 12.9014 12.9014 13.9340 13.9340 33.2716 40.5233 261 262 k = 0.3000 0.3000 0.3000 ( 144 PWs) bands (ev): 263 264 8.8742 12.4413 12.8603 12.8603 14.2098 14.2098 28.1066 39.5580 265 266 k = 0.4000 0.4000 0.4000 ( 144 PWs) bands (ev): 267 268 9.8316 12.7216 12.7216 13.6777 14.5693 14.5693 23.7243 38.6699 269 270 k = 0.5000 0.5000 0.5000 ( 138 PWs) bands (ev): 271 272 10.0110 12.6582 12.6582 14.7250 14.7250 14.9651 21.5204 38.3268 273 274 ------ SPIN DOWN ---------- 275 276 277 k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev): 278 279 5.7812 13.3597 13.3597 13.3597 14.6046 14.6046 39.8448 44.2997 280 281 k = 0.0000 0.0000 0.1000 ( 137 PWs) bands (ev): 282 283 5.9203 13.3026 13.4021 13.4021 14.5524 14.6243 39.6414 43.3596 284 285 k = 0.0000 0.0000 0.2000 ( 137 PWs) bands (ev): 286 287 6.3316 13.1389 13.5281 13.5281 14.4042 14.6817 39.1550 41.5375 288 289 k = 0.0000 0.0000 0.3000 ( 141 PWs) bands (ev): 290 291 6.9948 12.8885 13.7333 13.7333 14.1879 14.7716 38.5774 39.5452 292 293 k = 0.0000 0.0000 0.4000 ( 133 PWs) bands (ev): 294 295 7.8660 12.5825 13.9597 14.0099 14.0099 14.8860 37.6081 37.6981 296 297 k = 0.0000 0.0000 0.5000 ( 133 PWs) bands (ev): 298 299 8.8523 12.2526 13.8276 14.3430 14.3430 15.0140 35.8012 35.8012 300 301 k = 0.0000 0.0000 0.6000 ( 133 PWs) bands (ev): 302 303 9.7613 11.9327 13.9940 14.7094 14.7094 15.1435 33.8983 34.1948 304 305 k = 0.0000 0.0000 0.7000 ( 129 PWs) bands (ev): 306 307 10.3339 11.6522 14.7092 15.0748 15.0748 15.2615 31.1242 32.8465 308 309 k = 0.0000 0.0000 0.8000 ( 129 PWs) bands (ev): 310 311 10.5343 11.4348 15.3560 15.3937 15.3937 15.9394 28.5191 31.8158 312 313 k = 0.0000 0.0000 0.9000 ( 129 PWs) bands (ev): 314 315 10.5601 11.2976 15.4171 15.6145 15.6145 17.2558 26.4416 31.1640 316 317 k = 0.0000 0.0000 1.0000 ( 126 PWs) bands (ev): 318 319 10.5549 11.2509 15.4383 15.6939 15.6939 17.8939 25.5604 30.9399 320 321 k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev): 322 323 5.7812 13.3597 13.3597 13.3597 14.6046 14.6046 39.8448 44.2997 324 325 k = 0.0000 0.1000 0.1000 ( 137 PWs) bands (ev): 326 327 6.0583 13.2693 13.4227 13.4379 14.5382 14.6129 39.2359 41.6391 328 329 k = 0.0000 0.2000 0.2000 ( 141 PWs) bands (ev): 330 331 6.8635 13.0380 13.5817 13.6042 14.3705 14.7088 36.8516 37.8792 332 333 k = 0.0000 0.3000 0.3000 ( 141 PWs) bands (ev): 334 335 8.1096 12.7642 13.5546 13.8832 14.1809 15.0856 33.7462 34.4386 336 337 k = 0.0000 0.4000 0.4000 ( 137 PWs) bands (ev): 338 339 9.6073 12.5651 13.2758 14.0592 14.2273 15.8223 30.6829 31.5071 340 341 k = 0.0000 0.5000 0.5000 ( 138 PWs) bands (ev): 342 343 10.9794 12.5410 12.8231 14.0740 14.5974 17.0175 27.8129 29.1795 344 345 k = 0.0000 0.6000 0.6000 ( 136 PWs) bands (ev): 346 347 11.7417 12.2745 12.7612 14.2546 14.9540 18.9606 25.1729 27.5284 348 349 k = 0.0000 0.7000 0.7000 ( 132 PWs) bands (ev): 350 351 11.6489 11.8625 13.2606 14.5803 15.2627 21.7126 22.7759 26.5206 352 353 k = 0.0000 0.8000 0.8000 ( 134 PWs) bands (ev): 354 355 11.1129 11.5992 14.0365 14.9737 15.4981 20.6382 24.9112 26.1314 356 357 k = 0.0000 0.9000 0.9000 ( 130 PWs) bands (ev): 358 359 10.7063 11.3473 15.0167 15.3061 15.6444 18.8427 25.6022 28.7624 360 361 k = 0.0000 1.0000 1.0000 ( 126 PWs) bands (ev): 362 363 10.5549 11.2509 15.4383 15.6939 15.6939 17.8939 25.5604 30.9399 364 365 k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev): 366 367 5.7812 13.3597 13.3597 13.3597 14.6046 14.6046 39.8448 44.2997 368 369 k = 0.1000 0.1000 0.1000 ( 135 PWs) bands (ev): 370 371 6.1950 13.2390 13.4548 13.4548 14.5662 14.5662 38.4625 41.3979 372 373 k = 0.2000 0.2000 0.2000 ( 138 PWs) bands (ev): 374 375 7.3675 12.9854 13.5945 13.5945 14.5925 14.5925 33.4287 40.5082 376 377 k = 0.3000 0.3000 0.3000 ( 144 PWs) bands (ev): 378 379 8.9858 12.9623 13.5192 13.5192 14.9109 14.9109 28.3278 39.5353 380 381 k = 0.4000 0.4000 0.4000 ( 144 PWs) bands (ev): 382 383 10.1621 13.3582 13.3582 13.8863 15.3030 15.3030 24.0407 38.6352 384 385 k = 0.5000 0.5000 0.5000 ( 138 PWs) bands (ev): 386 387 10.4368 13.2878 13.2878 14.9691 15.4705 15.4705 21.9460 38.2873 388 389 Writing output data file ni.save/ 390 391 init_run : 0.22s CPU 0.23s WALL ( 1 calls) 392 electrons : 0.81s CPU 0.90s WALL ( 1 calls) 393 394 Called by init_run: 395 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 396 potinit : 0.00s CPU 0.01s WALL ( 1 calls) 397 hinit0 : 0.20s CPU 0.20s WALL ( 1 calls) 398 399 Called by electrons: 400 c_bands : 0.81s CPU 0.89s WALL ( 1 calls) 401 v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) 402 newd : 0.01s CPU 0.01s WALL ( 1 calls) 403 404 Called by c_bands: 405 init_us_2 : 0.00s CPU 0.00s WALL ( 56 calls) 406 ppcg_k : 0.78s CPU 0.85s WALL ( 56 calls) 407 wfcrot : 0.02s CPU 0.04s WALL ( 56 calls) 408 409 Called by sum_band: 410 411 Called by ppcg_*: 412 h_psi : 0.36s CPU 0.40s WALL ( 1040 calls) 413 s_psi : 0.02s CPU 0.03s WALL ( 1040 calls) 414 cdiaghg : 0.03s CPU 0.02s WALL ( 204 calls) 415 416 Called by h_psi: 417 h_psi:pot : 0.36s CPU 0.39s WALL ( 1040 calls) 418 h_psi:calbec : 0.02s CPU 0.03s WALL ( 1040 calls) 419 vloc_psi : 0.30s CPU 0.33s WALL ( 1040 calls) 420 add_vuspsi : 0.04s CPU 0.03s WALL ( 1040 calls) 421 422 General routines 423 calbec : 0.02s CPU 0.03s WALL ( 1040 calls) 424 fft : 0.00s CPU 0.00s WALL ( 11 calls) 425 ffts : 0.00s CPU 0.00s WALL ( 2 calls) 426 fftw : 0.26s CPU 0.28s WALL ( 12942 calls) 427 interpolate : 0.00s CPU 0.00s WALL ( 2 calls) 428 davcio : 0.00s CPU 0.00s WALL ( 112 calls) 429 430 Parallel routines 431 fft_scatt_xy : 0.03s CPU 0.04s WALL ( 12955 calls) 432 fft_scatt_yz : 0.09s CPU 0.10s WALL ( 12955 calls) 433 434 PWSCF : 2.20s CPU 2.32s WALL 435 436 437 This run was terminated on: 12:42: 7 26Jul2018 438 439=------------------------------------------------------------------------------= 440 JOB DONE. 441=------------------------------------------------------------------------------= 442