1 2 Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 8:53 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 4 processors 12 R & G space division: proc/nbgrp/npool/nimage = 4 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 Fe.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 76 38 13 841 301 62 34 Max 77 39 14 842 302 63 35 Sum 307 155 55 3367 1205 249 36 37 38 39 bravais-lattice index = 3 40 lattice parameter (alat) = 5.2170 a.u. 41 unit-cell volume = 70.9958 (a.u.)^3 42 number of atoms/cell = 1 43 number of atomic types = 1 44 number of electrons = 8.00 45 number of Kohn-Sham states= 16 46 kinetic-energy cutoff = 25.0000 Ry 47 charge density cutoff = 200.0000 Ry 48 convergence threshold = 1.0E-08 49 mixing beta = 0.2000 50 number of iterations used = 8 plain mixing 51 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 52 Noncollinear calculation without spin-orbit 53 54 55 celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000 56 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 57 58 crystal axes: (cart. coord. in units of alat) 59 a(1) = ( 0.500000 0.500000 0.500000 ) 60 a(2) = ( -0.500000 0.500000 0.500000 ) 61 a(3) = ( -0.500000 -0.500000 0.500000 ) 62 63 reciprocal axes: (cart. coord. in units 2 pi/alat) 64 b(1) = ( 1.000000 0.000000 1.000000 ) 65 b(2) = ( -1.000000 1.000000 0.000000 ) 66 b(3) = ( 0.000000 -1.000000 1.000000 ) 67 68 69 PseudoPot. # 1 for Fe read from file: 70 /home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF 71 MD5 check sum: 2e083728ad07023434bc1cc596eb954d 72 Pseudo is Ultrasoft + core correction, Zval = 8.0 73 Generated by new atomic code, or converted to UPF format 74 Using radial grid of 957 points, 6 beta functions with: 75 l(1) = 0 76 l(2) = 0 77 l(3) = 1 78 l(4) = 1 79 l(5) = 2 80 l(6) = 2 81 Q(r) pseudized with 0 coefficients 82 83 84 atomic species valence mass pseudopotential 85 Fe 8.00 55.84700 Fe( 1.00) 86 87 16 Sym. Ops., with inversion, found 88 89 90 91 Cartesian axes 92 93 site n. atom positions (alat units) 94 1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 95 96 number of k points= 22 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 97 cart. coord. in units 2pi/alat 98 k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0270270 99 k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0540541 100 k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0540541 101 k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0540541 102 k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0540541 103 k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0540541 104 k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0540541 105 k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0810811 106 k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0270270 107 k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0540541 108 k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0540541 109 k( 12) = ( 0.1875000 0.0625000 0.0625000), wk = 0.0270270 110 k( 13) = ( 0.3125000 0.0625000 0.0625000), wk = 0.0270270 111 k( 14) = ( 0.4375000 0.0625000 0.0625000), wk = 0.0270270 112 k( 15) = ( 0.5625000 0.0625000 0.0625000), wk = 0.0270270 113 k( 16) = ( 0.6875000 0.0625000 0.0625000), wk = 0.0270270 114 k( 17) = ( 0.8125000 0.0625000 0.0625000), wk = 0.0270270 115 k( 18) = ( 0.1875000 0.1875000 0.0625000), wk = 0.0540541 116 k( 19) = ( 0.1875000 0.3125000 0.0625000), wk = 0.0540541 117 k( 20) = ( 0.3125000 0.0625000 0.1875000), wk = 0.0540541 118 k( 21) = ( 0.1875000 0.4375000 0.0625000), wk = 0.0540541 119 k( 22) = ( 0.4375000 0.0625000 0.1875000), wk = 0.0540541 120 121 Dense grid: 3367 G-vectors FFT dimensions: ( 24, 24, 24) 122 123 Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15) 124 125 Estimated max dynamical RAM per process > 2.44Mb 126 127 Estimated total allocated dynamical RAM > 9.76Mb 128 Generating pointlists ... 129 new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1 130 131 Check: negative/imaginary core charge= -0.000013 0.000000 132 133 Initial potential from superposition of free atoms 134 135 starting charge 7.99953, renormalised to 8.00000 136 constraint energy (Ryd) = 0.00000000 137 138 ============================================================================== 139 atom number 1 relative position : 0.0000 0.0000 0.0000 140 charge : 6.664635 141 magnetization : 3.332318 0.000000 0.000000 142 magnetization/charge: 0.500000 0.000000 0.000000 143 polar coord.: r, theta, phi [deg] : 3.332318 90.000000 0.000000 144 constrained theta [deg] : 90.000000 145 146 ============================================================================== 147 Starting wfc are 12 randomized atomic wfcs + 4 random wfc 148 149 total cpu time spent up to now is 0.3 secs 150 151 per-process dynamical memory: 9.1 Mb 152 153 Self-consistent Calculation 154 155 iteration # 1 ecut= 25.00 Ry beta=0.20 156 Davidson diagonalization with overlap 157 ethr = 1.00E-02, avg # of iterations = 4.3 158 constraint energy (Ryd) = 0.00000000 159 160 ============================================================================== 161 atom number 1 relative position : 0.0000 0.0000 0.0000 162 charge : 6.573109 163 magnetization : 3.219500 -0.000000 0.000000 164 magnetization/charge: 0.489799 -0.000000 0.000000 165 polar coord.: r, theta, phi [deg] : 3.219500 90.000000 -0.000000 166 constrained theta [deg] : 90.000000 167 168 ============================================================================== 169 170 total cpu time spent up to now is 0.6 secs 171 172 total energy = -55.69281143 Ry 173 Harris-Foulkes estimate = -55.74053063 Ry 174 estimated scf accuracy < 0.20240992 Ry 175 176 total magnetization = 2.96 -0.00 0.00 Bohr mag/cell 177 absolute magnetization = 2.96 Bohr mag/cell 178 lambda = 1.00 Ry 179 180 iteration # 2 ecut= 25.00 Ry beta=0.20 181 Davidson diagonalization with overlap 182 ethr = 2.53E-03, avg # of iterations = 1.0 183 constraint energy (Ryd) = 0.00000000 184 185 ============================================================================== 186 atom number 1 relative position : 0.0000 0.0000 0.0000 187 charge : 6.450760 188 magnetization : 3.068289 0.000000 0.000000 189 magnetization/charge: 0.475648 0.000000 0.000000 190 polar coord.: r, theta, phi [deg] : 3.068289 90.000000 0.000000 191 constrained theta [deg] : 90.000000 192 193 ============================================================================== 194 195 total cpu time spent up to now is 0.7 secs 196 197 total energy = -55.68005074 Ry 198 Harris-Foulkes estimate = -55.70226914 Ry 199 estimated scf accuracy < 0.06290691 Ry 200 201 total magnetization = 3.05 0.00 -0.00 Bohr mag/cell 202 absolute magnetization = 3.05 Bohr mag/cell 203 lambda = 1.00 Ry 204 205 iteration # 3 ecut= 25.00 Ry beta=0.20 206 Davidson diagonalization with overlap 207 ethr = 7.86E-04, avg # of iterations = 2.0 208 constraint energy (Ryd) = 0.00000000 209 210 ============================================================================== 211 atom number 1 relative position : 0.0000 0.0000 0.0000 212 charge : 6.431395 213 magnetization : 3.032289 0.000000 0.000000 214 magnetization/charge: 0.471482 0.000000 0.000000 215 polar coord.: r, theta, phi [deg] : 3.032289 90.000000 0.000000 216 constrained theta [deg] : 90.000000 217 218 ============================================================================== 219 220 total cpu time spent up to now is 0.9 secs 221 222 total energy = -55.69825021 Ry 223 Harris-Foulkes estimate = -55.69347303 Ry 224 estimated scf accuracy < 0.00283591 Ry 225 226 total magnetization = 3.15 -0.00 -0.00 Bohr mag/cell 227 absolute magnetization = 3.15 Bohr mag/cell 228 lambda = 1.00 Ry 229 230 iteration # 4 ecut= 25.00 Ry beta=0.20 231 Davidson diagonalization with overlap 232 ethr = 3.54E-05, avg # of iterations = 3.9 233 constraint energy (Ryd) = 0.00000000 234 235 ============================================================================== 236 atom number 1 relative position : 0.0000 0.0000 0.0000 237 charge : 6.404682 238 magnetization : 2.995706 -0.000000 0.000000 239 magnetization/charge: 0.467737 -0.000000 0.000000 240 polar coord.: r, theta, phi [deg] : 2.995706 90.000000 -0.000000 241 constrained theta [deg] : 90.000000 242 243 ============================================================================== 244 245 total cpu time spent up to now is 1.2 secs 246 247 total energy = -55.69938405 Ry 248 Harris-Foulkes estimate = -55.69892977 Ry 249 estimated scf accuracy < 0.00070691 Ry 250 251 total magnetization = 3.12 -0.00 0.00 Bohr mag/cell 252 absolute magnetization = 3.12 Bohr mag/cell 253 lambda = 1.00 Ry 254 255 iteration # 5 ecut= 25.00 Ry beta=0.20 256 Davidson diagonalization with overlap 257 ethr = 8.84E-06, avg # of iterations = 2.4 258 constraint energy (Ryd) = 0.00000000 259 260 ============================================================================== 261 atom number 1 relative position : 0.0000 0.0000 0.0000 262 charge : 6.413861 263 magnetization : 3.018460 -0.000000 0.000000 264 magnetization/charge: 0.470615 -0.000000 0.000000 265 polar coord.: r, theta, phi [deg] : 3.018460 90.000000 -0.000000 266 constrained theta [deg] : 90.000000 267 268 ============================================================================== 269 270 total cpu time spent up to now is 1.4 secs 271 272 total energy = -55.69965009 Ry 273 Harris-Foulkes estimate = -55.69965743 Ry 274 estimated scf accuracy < 0.00004710 Ry 275 276 total magnetization = 3.13 -0.00 0.00 Bohr mag/cell 277 absolute magnetization = 3.13 Bohr mag/cell 278 lambda = 1.00 Ry 279 280 iteration # 6 ecut= 25.00 Ry beta=0.20 281 Davidson diagonalization with overlap 282 ethr = 5.89E-07, avg # of iterations = 3.1 283 constraint energy (Ryd) = 0.00000000 284 285 ============================================================================== 286 atom number 1 relative position : 0.0000 0.0000 0.0000 287 charge : 6.415272 288 magnetization : 3.027569 -0.000000 0.000000 289 magnetization/charge: 0.471932 -0.000000 0.000000 290 polar coord.: r, theta, phi [deg] : 3.027569 90.000000 -0.000000 291 constrained theta [deg] : 90.000000 292 293 ============================================================================== 294 295 total cpu time spent up to now is 1.7 secs 296 297 total energy = -55.69967476 Ry 298 Harris-Foulkes estimate = -55.69967390 Ry 299 estimated scf accuracy < 0.00001852 Ry 300 301 total magnetization = 3.14 0.00 0.00 Bohr mag/cell 302 absolute magnetization = 3.14 Bohr mag/cell 303 lambda = 1.00 Ry 304 305 iteration # 7 ecut= 25.00 Ry beta=0.20 306 Davidson diagonalization with overlap 307 ethr = 2.32E-07, avg # of iterations = 1.0 308 constraint energy (Ryd) = 0.00000000 309 310 ============================================================================== 311 atom number 1 relative position : 0.0000 0.0000 0.0000 312 charge : 6.412010 313 magnetization : 3.055897 0.000000 -0.000000 314 magnetization/charge: 0.476590 0.000000 -0.000000 315 polar coord.: r, theta, phi [deg] : 3.055897 90.000000 0.000000 316 constrained theta [deg] : 90.000000 317 318 ============================================================================== 319 320 total cpu time spent up to now is 1.8 secs 321 322 total energy = -55.69966598 Ry 323 Harris-Foulkes estimate = -55.69967667 Ry 324 estimated scf accuracy < 0.00001102 Ry 325 326 total magnetization = 3.15 0.00 -0.00 Bohr mag/cell 327 absolute magnetization = 3.15 Bohr mag/cell 328 lambda = 1.00 Ry 329 330 iteration # 8 ecut= 25.00 Ry beta=0.20 331 Davidson diagonalization with overlap 332 ethr = 1.38E-07, avg # of iterations = 2.0 333 constraint energy (Ryd) = 0.00000000 334 335 ============================================================================== 336 atom number 1 relative position : 0.0000 0.0000 0.0000 337 charge : 6.412015 338 magnetization : 3.064206 0.000000 -0.000000 339 magnetization/charge: 0.477885 0.000000 -0.000000 340 polar coord.: r, theta, phi [deg] : 3.064206 90.000000 0.000000 341 constrained theta [deg] : 90.000000 342 343 ============================================================================== 344 345 total cpu time spent up to now is 2.0 secs 346 347 total energy = -55.69968180 Ry 348 Harris-Foulkes estimate = -55.69968195 Ry 349 estimated scf accuracy < 0.00000121 Ry 350 351 total magnetization = 3.17 -0.00 0.00 Bohr mag/cell 352 absolute magnetization = 3.17 Bohr mag/cell 353 lambda = 1.00 Ry 354 355 iteration # 9 ecut= 25.00 Ry beta=0.20 356 Davidson diagonalization with overlap 357 ethr = 1.51E-08, avg # of iterations = 2.7 358 constraint energy (Ryd) = 0.00000000 359 360 ============================================================================== 361 atom number 1 relative position : 0.0000 0.0000 0.0000 362 charge : 6.412390 363 magnetization : 3.062451 0.000000 -0.000000 364 magnetization/charge: 0.477583 0.000000 -0.000000 365 polar coord.: r, theta, phi [deg] : 3.062451 90.000000 0.000000 366 constrained theta [deg] : 90.000000 367 368 ============================================================================== 369 370 total cpu time spent up to now is 2.2 secs 371 372 total energy = -55.69968323 Ry 373 Harris-Foulkes estimate = -55.69968286 Ry 374 estimated scf accuracy < 0.00000054 Ry 375 376 total magnetization = 3.18 -0.00 -0.00 Bohr mag/cell 377 absolute magnetization = 3.18 Bohr mag/cell 378 lambda = 1.00 Ry 379 380 iteration # 10 ecut= 25.00 Ry beta=0.20 381 Davidson diagonalization with overlap 382 ethr = 6.71E-09, avg # of iterations = 1.8 383 constraint energy (Ryd) = 0.00000000 384 385 ============================================================================== 386 atom number 1 relative position : 0.0000 0.0000 0.0000 387 charge : 6.412611 388 magnetization : 3.063548 -0.000000 0.000000 389 magnetization/charge: 0.477738 -0.000000 0.000000 390 polar coord.: r, theta, phi [deg] : 3.063548 90.000000 -0.000000 391 constrained theta [deg] : 90.000000 392 393 ============================================================================== 394 395 total cpu time spent up to now is 2.4 secs 396 397 total energy = -55.69968366 Ry 398 Harris-Foulkes estimate = -55.69968336 Ry 399 estimated scf accuracy < 0.00000004 Ry 400 401 total magnetization = 3.18 0.00 0.00 Bohr mag/cell 402 absolute magnetization = 3.18 Bohr mag/cell 403 lambda = 1.00 Ry 404 405 iteration # 11 ecut= 25.00 Ry beta=0.20 406 Davidson diagonalization with overlap 407 ethr = 5.28E-10, avg # of iterations = 3.5 408 constraint energy (Ryd) = 0.00000000 409 410 ============================================================================== 411 atom number 1 relative position : 0.0000 0.0000 0.0000 412 charge : 6.412628 413 magnetization : 3.063477 -0.000000 0.000000 414 magnetization/charge: 0.477726 -0.000000 0.000000 415 polar coord.: r, theta, phi [deg] : 3.063477 90.000000 -0.000000 416 constrained theta [deg] : 90.000000 417 418 ============================================================================== 419 420 total cpu time spent up to now is 2.6 secs 421 422 End of self-consistent calculation 423 424 k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev): 425 426 5.6976 6.4710 11.6772 11.6773 11.9040 13.4680 13.4680 14.6643 427 14.6643 14.9258 16.5282 16.5283 38.7457 38.7457 39.4535 39.4535 428 429 k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev): 430 431 6.3625 7.1448 11.5807 11.6588 12.2026 13.1725 13.6070 14.5302 432 14.6024 15.2524 16.1628 16.7007 36.2586 37.2024 37.8445 38.7810 433 434 k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev): 435 436 7.5615 8.3878 11.6162 11.6486 12.6210 12.6637 13.8659 14.4965 437 14.5194 15.5615 15.7137 16.9738 33.8661 35.0496 35.4791 36.6427 438 439 k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev): 440 441 8.9394 9.9421 11.4569 11.8360 12.3100 13.1162 14.0831 14.4084 442 14.7056 15.2279 16.2733 17.3570 31.7404 32.7147 33.1543 34.0017 443 444 k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev): 445 446 9.8489 10.8063 11.2898 12.1933 12.5752 13.2447 13.6125 15.0880 447 15.5270 15.8162 16.8415 18.2394 29.6280 30.1011 31.1490 31.4632 448 449 k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev): 450 451 9.9296 10.1060 11.8335 12.4096 12.7225 13.1738 14.0663 15.6757 452 16.2012 17.3614 18.3362 20.1535 27.4632 27.7465 28.9141 29.0795 453 454 k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev): 455 456 9.5654 9.5728 11.6860 11.7778 13.4303 13.8865 14.3759 16.5074 457 17.0648 17.7260 21.5119 22.9169 25.5706 25.8420 26.8448 27.0460 458 459 k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev): 460 461 9.2749 9.2749 11.4417 11.4417 14.0746 14.4153 14.4153 17.3225 462 17.7667 17.7668 24.4156 24.4157 24.8001 25.5002 25.5002 25.8538 463 464 k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev): 465 466 6.9744 7.7800 11.3179 11.5670 12.6777 13.2537 13.5300 14.2183 467 14.4051 15.7706 16.2904 16.6107 33.9646 35.1500 36.7272 37.6012 468 469 k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev): 470 471 8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194 472 14.1914 16.0455 16.3840 16.8492 31.1771 32.5567 34.9136 35.9059 473 474 k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev): 475 476 9.1040 10.3061 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436 477 14.4648 15.8367 16.9225 17.3639 28.6265 30.1621 32.6051 33.8030 478 479 k = 0.1875 0.0625 0.0625 ( 148 PWs) bands (ev): 480 481 6.3625 7.1448 11.5807 11.6588 12.2027 13.1726 13.6069 14.5302 482 14.6024 15.2524 16.1629 16.7006 36.2586 37.2024 37.8445 38.7810 483 484 k = 0.3125 0.0625 0.0625 ( 152 PWs) bands (ev): 485 486 7.5615 8.3878 11.6162 11.6486 12.6210 12.6637 13.8658 14.4965 487 14.5194 15.5615 15.7138 16.9738 33.8661 35.0497 35.4791 36.6427 488 489 k = 0.4375 0.0625 0.0625 ( 156 PWs) bands (ev): 490 491 8.9394 9.9421 11.4570 11.8360 12.3100 13.1163 14.0832 14.4084 492 14.7056 15.2279 16.2733 17.3569 31.7404 32.7146 33.1543 34.0017 493 494 k = 0.5625 0.0625 0.0625 ( 148 PWs) bands (ev): 495 496 9.8489 10.8063 11.2898 12.1933 12.5752 13.2447 13.6125 15.0880 497 15.5270 15.8162 16.8415 18.2394 29.6280 30.1011 31.1490 31.4632 498 499 k = 0.6875 0.0625 0.0625 ( 146 PWs) bands (ev): 500 501 9.9295 10.1060 11.8335 12.4096 12.7225 13.1738 14.0664 15.6757 502 16.2012 17.3614 18.3361 20.1535 27.4632 27.7465 28.9141 29.0795 503 504 k = 0.8125 0.0625 0.0625 ( 144 PWs) bands (ev): 505 506 9.5654 9.5728 11.6860 11.7778 13.4303 13.8864 14.3759 16.5074 507 17.0648 17.7260 21.5119 22.9169 25.5706 25.8420 26.8448 27.0460 508 509 k = 0.1875 0.1875 0.0625 ( 151 PWs) bands (ev): 510 511 6.9744 7.7800 11.3179 11.5669 12.6777 13.2537 13.5300 14.2183 512 14.4051 15.7707 16.2905 16.6106 33.9646 35.1500 36.7272 37.6012 513 514 k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev): 515 516 8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194 517 14.1914 16.0455 16.3840 16.8492 31.1771 32.5567 34.9136 35.9059 518 519 k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev): 520 521 8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194 522 14.1914 16.0455 16.3840 16.8491 31.1771 32.5567 34.9136 35.9059 523 524 k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev): 525 526 9.1040 10.3062 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436 527 14.4648 15.8367 16.9225 17.3638 28.6265 30.1621 32.6051 33.8030 528 529 k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev): 530 531 9.1040 10.3062 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436 532 14.4648 15.8367 16.9225 17.3638 28.6265 30.1621 32.6051 33.8030 533 534 the Fermi energy is 14.6623 ev 535 536! total energy = -55.69968434 Ry 537 Harris-Foulkes estimate = -55.69968369 Ry 538 estimated scf accuracy < 1.5E-09 Ry 539 540 The total energy is the sum of the following terms: 541 542 one-electron contribution = 8.92935444 Ry 543 hartree contribution = 6.13364617 Ry 544 xc contribution = -26.12196130 Ry 545 ewald contribution = -44.64461207 Ry 546 smearing contrib. (-TS) = 0.00388842 Ry 547 548 total magnetization = 3.18 -0.00 0.00 Bohr mag/cell 549 absolute magnetization = 3.18 Bohr mag/cell 550 lambda = 1.00 Ry 551 552 convergence has been achieved in 11 iterations 553 554 Writing output data file fe.save 555 556 init_run : 0.18s CPU 0.20s WALL ( 1 calls) 557 electrons : 2.16s CPU 2.35s WALL ( 1 calls) 558 559 Called by init_run: 560 wfcinit : 0.04s CPU 0.04s WALL ( 1 calls) 561 potinit : 0.00s CPU 0.01s WALL ( 1 calls) 562 563 Called by electrons: 564 c_bands : 1.69s CPU 1.84s WALL ( 11 calls) 565 sum_band : 0.35s CPU 0.38s WALL ( 11 calls) 566 v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) 567 newd : 0.06s CPU 0.07s WALL ( 12 calls) 568 mix_rho : 0.02s CPU 0.01s WALL ( 11 calls) 569 570 Called by c_bands: 571 init_us_2 : 0.00s CPU 0.02s WALL ( 506 calls) 572 cegterg : 1.66s CPU 1.79s WALL ( 242 calls) 573 574 Called by sum_band: 575 sum_band:bec : 0.01s CPU 0.02s WALL ( 242 calls) 576 addusdens : 0.15s CPU 0.15s WALL ( 11 calls) 577 578 Called by *egterg: 579 h_psi : 0.74s CPU 0.82s WALL ( 872 calls) 580 s_psi : 0.06s CPU 0.07s WALL ( 872 calls) 581 g_psi : 0.01s CPU 0.00s WALL ( 608 calls) 582 cdiaghg : 0.56s CPU 0.60s WALL ( 850 calls) 583 584 Called by h_psi: 585 h_psi:pot : 0.74s CPU 0.82s WALL ( 872 calls) 586 h_psi:calbec : 0.07s CPU 0.07s WALL ( 872 calls) 587 vloc_psi : 0.60s CPU 0.67s WALL ( 872 calls) 588 add_vuspsi : 0.06s CPU 0.07s WALL ( 872 calls) 589 590 General routines 591 calbec : 0.09s CPU 0.09s WALL ( 1114 calls) 592 fft : 0.05s CPU 0.05s WALL ( 374 calls) 593 ffts : 0.00s CPU 0.00s WALL ( 92 calls) 594 fftw : 0.50s CPU 0.58s WALL ( 46364 calls) 595 interpolate : 0.02s CPU 0.01s WALL ( 92 calls) 596 davcio : 0.00s CPU 0.00s WALL ( 22 calls) 597 598 Parallel routines 599 fft_scatter : 0.19s CPU 0.26s WALL ( 46830 calls) 600 601 PWSCF : 2.51s CPU 2.74s WALL 602 603 604 This run was terminated on: 15: 8:56 6Dec2016 605 606=------------------------------------------------------------------------------= 607 JOB DONE. 608=------------------------------------------------------------------------------= 609