1 2 Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 8:56 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-09 49 mixing beta = 0.3000 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 2 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= 32 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 97 cart. coord. in units 2pi/alat 98 k( 1) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 99 k( 2) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0312500 100 k( 3) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500 101 k( 4) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0312500 102 k( 5) = ( 0.5000000 -0.5000000 0.2500000), wk = 0.0312500 103 k( 6) = ( 0.0000000 0.0000000 0.7500000), wk = 0.0312500 104 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 105 k( 8) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 106 k( 9) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0312500 107 k( 10) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0312500 108 k( 11) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 109 k( 12) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0312500 110 k( 13) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 111 k( 14) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0312500 112 k( 15) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0312500 113 k( 16) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0312500 114 k( 17) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0312500 115 k( 18) = ( 0.5000000 0.0000000 -0.2500000), wk = 0.0312500 116 k( 19) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0312500 117 k( 20) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 118 k( 21) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 119 k( 22) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 120 k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0312500 121 k( 24) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0312500 122 k( 25) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0312500 123 k( 26) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0312500 124 k( 27) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0312500 125 k( 28) = ( -0.2500000 0.5000000 -0.5000000), wk = 0.0312500 126 k( 29) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 127 k( 30) = ( -0.5000000 -0.2500000 0.5000000), wk = 0.0312500 128 k( 31) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0312500 129 k( 32) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0312500 130 131 Dense grid: 3367 G-vectors FFT dimensions: ( 24, 24, 24) 132 133 Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15) 134 135 Estimated max dynamical RAM per process > 2.62Mb 136 137 Estimated total allocated dynamical RAM > 10.49Mb 138 Generating pointlists ... 139 new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1 140 141 Check: negative/imaginary core charge= -0.000013 0.000000 142 143 Initial potential from superposition of free atoms 144 145 starting charge 7.99953, renormalised to 8.00000 146 External magnetic field: -1.40219 -1.85888 -2.32843 147 148 ============================================================================== 149 atom number 1 relative position : 0.0000 0.0000 0.0000 150 charge : 6.664635 151 magnetization : 1.418059 1.881828 2.356304 152 magnetization/charge: 0.212774 0.282360 0.353553 153 polar coord.: r, theta, phi [deg] : 3.332318 45.000000 53.000000 154 155 ============================================================================== 156 Starting wfc are 12 randomized atomic wfcs + 4 random wfc 157 158 total cpu time spent up to now is 0.3 secs 159 160 per-process dynamical memory: 9.1 Mb 161 162 Self-consistent Calculation 163 164 iteration # 1 ecut= 25.00 Ry beta=0.30 165 Davidson diagonalization with overlap 166 ethr = 1.00E-02, avg # of iterations = 12.8 167 External magnetic field: 0.13041 0.17364 0.21708 168 169 ============================================================================== 170 atom number 1 relative position : 0.0000 0.0000 0.0000 171 charge : 6.446180 172 magnetization : 0.234252 0.311752 0.390296 173 magnetization/charge: 0.036340 0.048362 0.060547 174 polar coord.: r, theta, phi [deg] : 0.551720 44.974813 53.078660 175 176 ============================================================================== 177 178 total cpu time spent up to now is 1.4 secs 179 180 total energy = -49.81649802 Ry 181 Harris-Foulkes estimate = -91.11028285 Ry 182 estimated scf accuracy < 2.17507261 Ry 183 184 total magnetization = -3.41 -4.52 -5.66 Bohr mag/cell 185 absolute magnetization = 8.00 Bohr mag/cell 186 Magnetic field = 0.1304052 0.1736446 0.2170838 Ry 187 lambda = 0.50 Ry 188 189 iteration # 2 ecut= 25.00 Ry beta=0.30 190 Davidson diagonalization with overlap 191 ethr = 1.00E-02, avg # of iterations = 6.2 192 External magnetic field: -0.20547 -0.27345 -0.34190 193 194 ============================================================================== 195 atom number 1 relative position : 0.0000 0.0000 0.0000 196 charge : 6.429055 197 magnetization : 0.513925 0.684159 0.855796 198 magnetization/charge: 0.079938 0.106417 0.133114 199 polar coord.: r, theta, phi [deg] : 1.210198 44.996194 53.086957 200 201 ============================================================================== 202 203 total cpu time spent up to now is 2.0 secs 204 205 total energy = -54.07108776 Ry 206 Harris-Foulkes estimate = -56.28684388 Ry 207 estimated scf accuracy < 0.19949970 Ry 208 209 total magnetization = 1.60 2.13 2.66 Bohr mag/cell 210 absolute magnetization = 3.77 Bohr mag/cell 211 Magnetic field = -0.2054685 -0.2734461 -0.3419022 Ry 212 lambda = 0.50 Ry 213 214 iteration # 3 ecut= 25.00 Ry beta=0.30 215 Davidson diagonalization with overlap 216 ethr = 2.49E-03, avg # of iterations = 4.8 217 External magnetic field: 0.07361 0.09803 0.12255 218 219 ============================================================================== 220 atom number 1 relative position : 0.0000 0.0000 0.0000 221 charge : 6.407012 222 magnetization : 0.264516 0.352259 0.440739 223 magnetization/charge: 0.041285 0.054980 0.068790 224 polar coord.: r, theta, phi [deg] : 0.623142 44.985555 53.096658 225 226 ============================================================================== 227 228 total cpu time spent up to now is 2.4 secs 229 230 total energy = -53.83684993 Ry 231 Harris-Foulkes estimate = -57.46617807 Ry 232 estimated scf accuracy < 0.65772690 Ry 233 234 total magnetization = -1.98 -2.64 -3.30 Bohr mag/cell 235 absolute magnetization = 4.67 Bohr mag/cell 236 Magnetic field = 0.0736050 0.0980264 0.1225453 Ry 237 lambda = 0.50 Ry 238 239 iteration # 4 ecut= 25.00 Ry beta=0.30 240 Davidson diagonalization with overlap 241 ethr = 2.49E-03, avg # of iterations = 1.1 242 External magnetic field: -0.00136 -0.00180 -0.00226 243 244 ============================================================================== 245 atom number 1 relative position : 0.0000 0.0000 0.0000 246 charge : 6.412540 247 magnetization : 0.330351 0.439992 0.550363 248 magnetization/charge: 0.051516 0.068614 0.085826 249 polar coord.: r, theta, phi [deg] : 0.778219 44.991766 53.100352 250 251 ============================================================================== 252 253 total cpu time spent up to now is 2.6 secs 254 255 total energy = -55.41851629 Ry 256 Harris-Foulkes estimate = -55.87444280 Ry 257 estimated scf accuracy < 0.14283579 Ry 258 259 total magnetization = 1.36 1.81 2.26 Bohr mag/cell 260 absolute magnetization = 3.19 Bohr mag/cell 261 Magnetic field = -0.0013598 -0.0017993 -0.0022634 Ry 262 lambda = 0.50 Ry 263 264 iteration # 5 ecut= 25.00 Ry beta=0.30 265 Davidson diagonalization with overlap 266 ethr = 1.79E-03, avg # of iterations = 1.0 267 External magnetic field: 0.00030 0.00041 0.00051 268 269 ============================================================================== 270 atom number 1 relative position : 0.0000 0.0000 0.0000 271 charge : 6.411866 272 magnetization : 0.328688 0.437786 0.547593 273 magnetization/charge: 0.051262 0.068277 0.085403 274 polar coord.: r, theta, phi [deg] : 0.774306 44.992067 53.100950 275 276 ============================================================================== 277 278 total cpu time spent up to now is 2.8 secs 279 280 total energy = -55.54623078 Ry 281 Harris-Foulkes estimate = -55.54520752 Ry 282 estimated scf accuracy < 0.00304632 Ry 283 284 total magnetization = 0.42 0.56 0.70 Bohr mag/cell 285 absolute magnetization = 1.02 Bohr mag/cell 286 Magnetic field = 0.0003019 0.0004142 0.0005061 Ry 287 lambda = 0.50 Ry 288 289 iteration # 6 ecut= 25.00 Ry beta=0.30 290 Davidson diagonalization with overlap 291 ethr = 3.81E-05, avg # of iterations = 4.2 292 External magnetic field: -0.03701 -0.04912 -0.06130 293 294 ============================================================================== 295 atom number 1 relative position : 0.0000 0.0000 0.0000 296 charge : 6.417572 297 magnetization : 0.353414 0.470756 0.588527 298 magnetization/charge: 0.055070 0.073354 0.091706 299 polar coord.: r, theta, phi [deg] : 0.832392 45.006123 53.103038 300 301 ============================================================================== 302 303 total cpu time spent up to now is 3.2 secs 304 305 total energy = -55.52012267 Ry 306 Harris-Foulkes estimate = -55.54679882 Ry 307 estimated scf accuracy < 0.00487871 Ry 308 309 total magnetization = 0.47 0.62 0.78 Bohr mag/cell 310 absolute magnetization = 1.13 Bohr mag/cell 311 Magnetic field = -0.0370119 -0.0491246 -0.0613040 Ry 312 lambda = 0.50 Ry 313 314 iteration # 7 ecut= 25.00 Ry beta=0.30 315 Davidson diagonalization with overlap 316 ethr = 3.81E-05, avg # of iterations = 2.1 317 External magnetic field: -0.03825 -0.05084 -0.06350 318 319 ============================================================================== 320 atom number 1 relative position : 0.0000 0.0000 0.0000 321 charge : 6.417748 322 magnetization : 0.353052 0.470329 0.588046 323 magnetization/charge: 0.055012 0.073286 0.091628 324 polar coord.: r, theta, phi [deg] : 0.831657 45.002351 53.106314 325 326 ============================================================================== 327 328 total cpu time spent up to now is 3.5 secs 329 330 total energy = -55.65923133 Ry 331 Harris-Foulkes estimate = -55.65140308 Ry 332 estimated scf accuracy < 0.15711077 Ry 333 334 total magnetization = -0.72 -0.95 -1.19 Bohr mag/cell 335 absolute magnetization = 1.68 Bohr mag/cell 336 Magnetic field = -0.0382548 -0.0508370 -0.0634980 Ry 337 lambda = 0.50 Ry 338 339 iteration # 8 ecut= 25.00 Ry beta=0.30 340 Davidson diagonalization with overlap 341 ethr = 3.81E-05, avg # of iterations = 1.0 342 External magnetic field: -0.05848 -0.07086 -0.08225 343 344 ============================================================================== 345 atom number 1 relative position : 0.0000 0.0000 0.0000 346 charge : 6.421632 347 magnetization : 0.354437 0.465730 0.576300 348 magnetization/charge: 0.055194 0.072525 0.089744 349 polar coord.: r, theta, phi [deg] : 0.821372 45.441987 52.727532 350 351 ============================================================================== 352 353 total cpu time spent up to now is 3.7 secs 354 355 total energy = -55.74890428 Ry 356 Harris-Foulkes estimate = -55.65931116 Ry 357 estimated scf accuracy < 0.16275263 Ry 358 359 total magnetization = -0.74 -0.98 -1.22 Bohr mag/cell 360 absolute magnetization = 1.73 Bohr mag/cell 361 Magnetic field = -0.0584754 -0.0708561 -0.0822452 Ry 362 lambda = 0.50 Ry 363 364 iteration # 9 ecut= 25.00 Ry beta=0.30 365 Davidson diagonalization with overlap 366 ethr = 3.81E-05, avg # of iterations = 2.3 367 External magnetic field: -0.08424 -0.11219 -0.14033 368 369 ============================================================================== 370 atom number 1 relative position : 0.0000 0.0000 0.0000 371 charge : 6.436380 372 magnetization : 0.333368 0.444297 0.555214 373 magnetization/charge: 0.051794 0.069029 0.086262 374 polar coord.: r, theta, phi [deg] : 0.785364 45.012561 53.118127 375 376 ============================================================================== 377 378 total cpu time spent up to now is 3.9 secs 379 380 total energy = -56.01296992 Ry 381 Harris-Foulkes estimate = -55.75837156 Ry 382 estimated scf accuracy < 0.23075211 Ry 383 384 total magnetization = -1.13 -1.33 -1.51 Bohr mag/cell 385 absolute magnetization = 2.31 Bohr mag/cell 386 Magnetic field = -0.0842380 -0.1121867 -0.1403282 Ry 387 lambda = 0.50 Ry 388 389 iteration # 10 ecut= 25.00 Ry beta=0.30 390 Davidson diagonalization with overlap 391 ethr = 3.81E-05, avg # of iterations = 1.8 392 External magnetic field: 0.05645 0.07583 0.09542 393 394 ============================================================================== 395 atom number 1 relative position : 0.0000 0.0000 0.0000 396 charge : 6.448827 397 magnetization : 0.202214 0.268874 0.335538 398 magnetization/charge: 0.031357 0.041693 0.052031 399 polar coord.: r, theta, phi [deg] : 0.475152 45.075902 53.053937 400 401 ============================================================================== 402 403 total cpu time spent up to now is 4.2 secs 404 405 total energy = -54.77215783 Ry 406 Harris-Foulkes estimate = -56.06565862 Ry 407 estimated scf accuracy < 0.35008999 Ry 408 409 total magnetization = -1.38 -1.83 -2.29 Bohr mag/cell 410 absolute magnetization = 3.24 Bohr mag/cell 411 Magnetic field = 0.0564532 0.0758339 0.0954168 Ry 412 lambda = 0.50 Ry 413 414 iteration # 11 ecut= 25.00 Ry beta=0.30 415 Davidson diagonalization with overlap 416 ethr = 3.81E-05, avg # of iterations = 1.8 417 External magnetic field: 0.01243 0.01662 0.02084 418 419 ============================================================================== 420 atom number 1 relative position : 0.0000 0.0000 0.0000 421 charge : 6.432486 422 magnetization : 0.255314 0.340159 0.425077 423 magnetization/charge: 0.039691 0.052881 0.066083 424 polar coord.: r, theta, phi [deg] : 0.601318 45.016055 53.109115 425 426 ============================================================================== 427 428 total cpu time spent up to now is 4.4 secs 429 430 total energy = -55.47497356 Ry 431 Harris-Foulkes estimate = -55.75097366 Ry 432 estimated scf accuracy < 0.16743558 Ry 433 434 total magnetization = 1.38 1.85 2.33 Bohr mag/cell 435 absolute magnetization = 3.28 Bohr mag/cell 436 Magnetic field = 0.0124348 0.0166190 0.0208381 Ry 437 lambda = 0.50 Ry 438 439 iteration # 12 ecut= 25.00 Ry beta=0.30 440 Davidson diagonalization with overlap 441 ethr = 3.81E-05, avg # of iterations = 1.6 442 External magnetic field: -0.03298 -0.04438 -0.05585 443 444 ============================================================================== 445 atom number 1 relative position : 0.0000 0.0000 0.0000 446 charge : 6.432172 447 magnetization : 0.338911 0.451581 0.565119 448 magnetization/charge: 0.052690 0.070207 0.087858 449 polar coord.: r, theta, phi [deg] : 0.798840 44.974232 53.111827 450 451 ============================================================================== 452 453 total cpu time spent up to now is 4.7 secs 454 455 total energy = -55.47814377 Ry 456 Harris-Foulkes estimate = -55.56251987 Ry 457 estimated scf accuracy < 0.03393747 Ry 458 459 total magnetization = 0.68 0.91 1.14 Bohr mag/cell 460 absolute magnetization = 1.62 Bohr mag/cell 461 Magnetic field = -0.0329773 -0.0443775 -0.0558526 Ry 462 lambda = 0.50 Ry 463 464 iteration # 13 ecut= 25.00 Ry beta=0.30 465 Davidson diagonalization with overlap 466 ethr = 3.81E-05, avg # of iterations = 1.1 467 External magnetic field: -0.01132 -0.01434 -0.01865 468 469 ============================================================================== 470 atom number 1 relative position : 0.0000 0.0000 0.0000 471 charge : 6.419337 472 magnetization : 0.353420 0.469213 0.587808 473 magnetization/charge: 0.055056 0.073094 0.091568 474 polar coord.: r, theta, phi [deg] : 0.831014 44.981249 53.012251 475 476 ============================================================================== 477 478 total cpu time spent up to now is 4.9 secs 479 480 total energy = -55.49795526 Ry 481 Harris-Foulkes estimate = -55.63285594 Ry 482 estimated scf accuracy < 0.14285564 Ry 483 484 total magnetization = -0.64 -0.87 -1.10 Bohr mag/cell 485 absolute magnetization = 1.54 Bohr mag/cell 486 Magnetic field = -0.0113168 -0.0143410 -0.0186538 Ry 487 lambda = 0.50 Ry 488 489 iteration # 14 ecut= 25.00 Ry beta=0.30 490 Davidson diagonalization with overlap 491 ethr = 3.81E-05, avg # of iterations = 2.0 492 External magnetic field: 0.00661 0.00581 0.00944 493 494 ============================================================================== 495 atom number 1 relative position : 0.0000 0.0000 0.0000 496 charge : 6.432727 497 magnetization : 0.249428 0.335612 0.417213 498 magnetization/charge: 0.038775 0.052173 0.064858 499 polar coord.: r, theta, phi [deg] : 0.590691 45.064326 53.380097 500 501 ============================================================================== 502 503 total cpu time spent up to now is 5.1 secs 504 505 total energy = -55.53370092 Ry 506 Harris-Foulkes estimate = -55.54656684 Ry 507 estimated scf accuracy < 0.00803736 Ry 508 509 total magnetization = 0.13 0.21 0.23 Bohr mag/cell 510 absolute magnetization = 0.48 Bohr mag/cell 511 Magnetic field = 0.0066147 0.0058126 0.0094408 Ry 512 lambda = 0.50 Ry 513 514 iteration # 15 ecut= 25.00 Ry beta=0.30 515 Davidson diagonalization with overlap 516 ethr = 3.81E-05, avg # of iterations = 2.1 517 External magnetic field: 0.00422 0.00379 0.00571 518 519 ============================================================================== 520 atom number 1 relative position : 0.0000 0.0000 0.0000 521 charge : 6.433781 522 magnetization : 0.258483 0.346373 0.431881 523 magnetization/charge: 0.040176 0.053837 0.067127 524 polar coord.: r, theta, phi [deg] : 0.610990 45.020458 53.267616 525 526 ============================================================================== 527 528 total cpu time spent up to now is 5.4 secs 529 530 total energy = -55.54658108 Ry 531 Harris-Foulkes estimate = -55.54793891 Ry 532 estimated scf accuracy < 0.01970979 Ry 533 534 total magnetization = 0.54 0.62 0.85 Bohr mag/cell 535 absolute magnetization = 1.18 Bohr mag/cell 536 Magnetic field = 0.0042210 0.0037875 0.0057139 Ry 537 lambda = 0.50 Ry 538 539 iteration # 16 ecut= 25.00 Ry beta=0.30 540 Davidson diagonalization with overlap 541 ethr = 3.81E-05, avg # of iterations = 1.2 542 External magnetic field: -0.00266 -0.00334 -0.00457 543 544 ============================================================================== 545 atom number 1 relative position : 0.0000 0.0000 0.0000 546 charge : 6.421487 547 magnetization : 0.300412 0.400006 0.500558 548 magnetization/charge: 0.046782 0.062292 0.077950 549 polar coord.: r, theta, phi [deg] : 0.707680 44.982477 53.092775 550 551 ============================================================================== 552 553 total cpu time spent up to now is 5.7 secs 554 555 total energy = -55.54332020 Ry 556 Harris-Foulkes estimate = -55.54682517 Ry 557 estimated scf accuracy < 0.01585888 Ry 558 559 total magnetization = 0.48 0.58 0.75 Bohr mag/cell 560 absolute magnetization = 1.06 Bohr mag/cell 561 Magnetic field = -0.0026550 -0.0033352 -0.0045745 Ry 562 lambda = 0.50 Ry 563 564 iteration # 17 ecut= 25.00 Ry beta=0.30 565 Davidson diagonalization with overlap 566 ethr = 3.81E-05, avg # of iterations = 2.1 567 External magnetic field: -0.00889 -0.01270 -0.01921 568 569 ============================================================================== 570 atom number 1 relative position : 0.0000 0.0000 0.0000 571 charge : 6.391374 572 magnetization : 0.342071 0.456848 0.574645 573 magnetization/charge: 0.053521 0.071479 0.089909 574 polar coord.: r, theta, phi [deg] : 0.809901 44.803740 53.175529 575 576 ============================================================================== 577 578 total cpu time spent up to now is 5.9 secs 579 580 total energy = -55.54150515 Ry 581 Harris-Foulkes estimate = -55.54532205 Ry 582 estimated scf accuracy < 0.00259876 Ry 583 584 total magnetization = 0.34 0.46 0.56 Bohr mag/cell 585 absolute magnetization = 0.82 Bohr mag/cell 586 Magnetic field = -0.0088909 -0.0126991 -0.0192056 Ry 587 lambda = 0.50 Ry 588 589 iteration # 18 ecut= 25.00 Ry beta=0.30 590 Davidson diagonalization with overlap 591 ethr = 3.25E-05, avg # of iterations = 2.2 592 External magnetic field: -0.00920 -0.01081 -0.01382 593 594 ============================================================================== 595 atom number 1 relative position : 0.0000 0.0000 0.0000 596 charge : 6.397451 597 magnetization : 0.334697 0.444722 0.556454 598 magnetization/charge: 0.052317 0.069516 0.086981 599 polar coord.: r, theta, phi [deg] : 0.787046 45.007357 53.034919 600 601 ============================================================================== 602 603 total cpu time spent up to now is 6.2 secs 604 605 total energy = -55.54499409 Ry 606 Harris-Foulkes estimate = -55.54664707 Ry 607 estimated scf accuracy < 0.00898727 Ry 608 609 total magnetization = 0.23 0.27 0.22 Bohr mag/cell 610 absolute magnetization = 0.55 Bohr mag/cell 611 Magnetic field = -0.0092038 -0.0108079 -0.0138211 Ry 612 lambda = 0.50 Ry 613 614 iteration # 19 ecut= 25.00 Ry beta=0.30 615 Davidson diagonalization with overlap 616 ethr = 3.25E-05, avg # of iterations = 1.0 617 External magnetic field: 0.00782 0.01139 0.01391 618 619 ============================================================================== 620 atom number 1 relative position : 0.0000 0.0000 0.0000 621 charge : 6.421662 622 magnetization : 0.268539 0.357166 0.446413 623 magnetization/charge: 0.041818 0.055619 0.069517 624 polar coord.: r, theta, phi [deg] : 0.631637 45.028440 53.061948 625 626 ============================================================================== 627 628 total cpu time spent up to now is 6.4 secs 629 630 total energy = -55.53741602 Ry 631 Harris-Foulkes estimate = -55.54547527 Ry 632 estimated scf accuracy < 0.00406916 Ry 633 634 total magnetization = 0.19 0.31 0.38 Bohr mag/cell 635 absolute magnetization = 0.63 Bohr mag/cell 636 Magnetic field = 0.0078165 0.0113851 0.0139102 Ry 637 lambda = 0.50 Ry 638 639 iteration # 20 ecut= 25.00 Ry beta=0.30 640 Davidson diagonalization with overlap 641 ethr = 3.25E-05, avg # of iterations = 2.2 642 External magnetic field: -0.00284 -0.00302 -0.00409 643 644 ============================================================================== 645 atom number 1 relative position : 0.0000 0.0000 0.0000 646 charge : 6.414157 647 magnetization : 0.309277 0.411325 0.514376 648 magnetization/charge: 0.048218 0.064128 0.080194 649 polar coord.: r, theta, phi [deg] : 0.727615 45.013939 53.060314 650 651 ============================================================================== 652 653 total cpu time spent up to now is 6.7 secs 654 655 total energy = -55.53932807 Ry 656 Harris-Foulkes estimate = -55.55427833 Ry 657 estimated scf accuracy < 0.02003596 Ry 658 659 total magnetization = 0.60 0.83 1.02 Bohr mag/cell 660 absolute magnetization = 1.45 Bohr mag/cell 661 Magnetic field = -0.0028409 -0.0030193 -0.0040936 Ry 662 lambda = 0.50 Ry 663 664 iteration # 21 ecut= 25.00 Ry beta=0.30 665 Davidson diagonalization with overlap 666 ethr = 3.25E-05, avg # of iterations = 1.5 667 External magnetic field: -0.00255 -0.00330 -0.00403 668 669 ============================================================================== 670 atom number 1 relative position : 0.0000 0.0000 0.0000 671 charge : 6.412864 672 magnetization : 0.309166 0.411905 0.514795 673 magnetization/charge: 0.048210 0.064231 0.080275 674 polar coord.: r, theta, phi [deg] : 0.728192 45.012725 53.108975 675 676 ============================================================================== 677 678 total cpu time spent up to now is 7.0 secs 679 680 total energy = -55.54517557 Ry 681 Harris-Foulkes estimate = -55.54517029 Ry 682 estimated scf accuracy < 0.00090151 Ry 683 684 total magnetization = 0.36 0.50 0.62 Bohr mag/cell 685 absolute magnetization = 0.90 Bohr mag/cell 686 Magnetic field = -0.0025463 -0.0032969 -0.0040254 Ry 687 lambda = 0.50 Ry 688 689 iteration # 22 ecut= 25.00 Ry beta=0.30 690 Davidson diagonalization with overlap 691 ethr = 1.13E-05, avg # of iterations = 1.0 692 External magnetic field: -0.00446 -0.00582 -0.00716 693 694 ============================================================================== 695 atom number 1 relative position : 0.0000 0.0000 0.0000 696 charge : 6.411868 697 magnetization : 0.314562 0.418977 0.523598 698 magnetization/charge: 0.049059 0.065344 0.081661 699 polar coord.: r, theta, phi [deg] : 0.740706 45.017596 53.101316 700 701 ============================================================================== 702 703 total cpu time spent up to now is 7.3 secs 704 705 total energy = -55.54459261 Ry 706 Harris-Foulkes estimate = -55.54518521 Ry 707 estimated scf accuracy < 0.00090991 Ry 708 709 total magnetization = 0.37 0.49 0.62 Bohr mag/cell 710 absolute magnetization = 0.91 Bohr mag/cell 711 Magnetic field = -0.0044594 -0.0058221 -0.0071602 Ry 712 lambda = 0.50 Ry 713 714 iteration # 23 ecut= 25.00 Ry beta=0.30 715 Davidson diagonalization with overlap 716 ethr = 1.13E-05, avg # of iterations = 1.0 717 External magnetic field: -0.00216 -0.00273 -0.00276 718 719 ============================================================================== 720 atom number 1 relative position : 0.0000 0.0000 0.0000 721 charge : 6.411334 722 magnetization : 0.307168 0.408953 0.510042 723 magnetization/charge: 0.047910 0.063786 0.079553 724 polar coord.: r, theta, phi [deg] : 0.722314 45.079746 53.089520 725 726 ============================================================================== 727 728 total cpu time spent up to now is 7.5 secs 729 730 total energy = -55.54489842 Ry 731 Harris-Foulkes estimate = -55.54483893 Ry 732 estimated scf accuracy < 0.00021549 Ry 733 734 total magnetization = 0.31 0.42 0.53 Bohr mag/cell 735 absolute magnetization = 0.79 Bohr mag/cell 736 Magnetic field = -0.0021624 -0.0027343 -0.0027576 Ry 737 lambda = 0.50 Ry 738 739 iteration # 24 ecut= 25.00 Ry beta=0.30 740 Davidson diagonalization with overlap 741 ethr = 2.69E-06, avg # of iterations = 1.0 742 External magnetic field: -0.00533 -0.00712 -0.00816 743 744 ============================================================================== 745 atom number 1 relative position : 0.0000 0.0000 0.0000 746 charge : 6.411096 747 magnetization : 0.311953 0.415501 0.518003 748 magnetization/charge: 0.048658 0.064810 0.080798 749 polar coord.: r, theta, phi [deg] : 0.733678 45.086694 53.101274 750 751 ============================================================================== 752 753 total cpu time spent up to now is 7.8 secs 754 755 total energy = -55.54395917 Ry 756 Harris-Foulkes estimate = -55.54533752 Ry 757 estimated scf accuracy < 0.00113111 Ry 758 759 total magnetization = 0.38 0.51 0.66 Bohr mag/cell 760 absolute magnetization = 0.94 Bohr mag/cell 761 Magnetic field = -0.0053300 -0.0071249 -0.0081571 Ry 762 lambda = 0.50 Ry 763 764 iteration # 25 ecut= 25.00 Ry beta=0.30 765 Davidson diagonalization with overlap 766 ethr = 2.69E-06, avg # of iterations = 1.0 767 External magnetic field: -0.00539 -0.00730 -0.00858 768 769 ============================================================================== 770 atom number 1 relative position : 0.0000 0.0000 0.0000 771 charge : 6.411853 772 magnetization : 0.312661 0.416735 0.519892 773 magnetization/charge: 0.048763 0.064994 0.081083 774 polar coord.: r, theta, phi [deg] : 0.736011 45.060165 53.120437 775 776 ============================================================================== 777 778 total cpu time spent up to now is 8.0 secs 779 780 total energy = -55.54486096 Ry 781 Harris-Foulkes estimate = -55.54483524 Ry 782 estimated scf accuracy < 0.00008127 Ry 783 784 total magnetization = 0.28 0.37 0.48 Bohr mag/cell 785 absolute magnetization = 0.71 Bohr mag/cell 786 Magnetic field = -0.0053907 -0.0073033 -0.0085755 Ry 787 lambda = 0.50 Ry 788 789 iteration # 26 ecut= 25.00 Ry beta=0.30 790 Davidson diagonalization with overlap 791 ethr = 1.02E-06, avg # of iterations = 1.0 792 External magnetic field: -0.00416 -0.00540 -0.00670 793 794 ============================================================================== 795 atom number 1 relative position : 0.0000 0.0000 0.0000 796 charge : 6.411908 797 magnetization : 0.312260 0.416119 0.519964 798 magnetization/charge: 0.048700 0.064898 0.081094 799 polar coord.: r, theta, phi [deg] : 0.735543 45.015775 53.115024 800 801 ============================================================================== 802 803 total cpu time spent up to now is 8.2 secs 804 805 total energy = -55.54463991 Ry 806 Harris-Foulkes estimate = -55.54486505 Ry 807 estimated scf accuracy < 0.00011357 Ry 808 809 total magnetization = 0.27 0.36 0.47 Bohr mag/cell 810 absolute magnetization = 0.70 Bohr mag/cell 811 Magnetic field = -0.0041561 -0.0053986 -0.0066957 Ry 812 lambda = 0.50 Ry 813 814 iteration # 27 ecut= 25.00 Ry beta=0.30 815 Davidson diagonalization with overlap 816 ethr = 1.02E-06, avg # of iterations = 1.0 817 External magnetic field: -0.00452 -0.00616 -0.00803 818 819 ============================================================================== 820 atom number 1 relative position : 0.0000 0.0000 0.0000 821 charge : 6.412106 822 magnetization : 0.313261 0.417779 0.522467 823 magnetization/charge: 0.048855 0.065155 0.081481 824 polar coord.: r, theta, phi [deg] : 0.738677 44.984256 53.136586 825 826 ============================================================================== 827 828 total cpu time spent up to now is 8.4 secs 829 830 total energy = -55.54475264 Ry 831 Harris-Foulkes estimate = -55.54479755 Ry 832 estimated scf accuracy < 0.00004564 Ry 833 834 total magnetization = 0.32 0.43 0.54 Bohr mag/cell 835 absolute magnetization = 0.80 Bohr mag/cell 836 Magnetic field = -0.0045244 -0.0061557 -0.0080251 Ry 837 lambda = 0.50 Ry 838 839 iteration # 28 ecut= 25.00 Ry beta=0.30 840 Davidson diagonalization with overlap 841 ethr = 5.70E-07, avg # of iterations = 1.0 842 External magnetic field: -0.00472 -0.00622 -0.00767 843 844 ============================================================================== 845 atom number 1 relative position : 0.0000 0.0000 0.0000 846 charge : 6.412069 847 magnetization : 0.313024 0.417211 0.521265 848 magnetization/charge: 0.048818 0.065066 0.081294 849 polar coord.: r, theta, phi [deg] : 0.737405 45.017501 53.119893 850 851 ============================================================================== 852 853 total cpu time spent up to now is 8.8 secs 854 855 total energy = -55.54478440 Ry 856 Harris-Foulkes estimate = -55.54479025 Ry 857 estimated scf accuracy < 0.00000658 Ry 858 859 total magnetization = 0.31 0.41 0.49 Bohr mag/cell 860 absolute magnetization = 0.75 Bohr mag/cell 861 Magnetic field = -0.0047231 -0.0062196 -0.0076746 Ry 862 lambda = 0.50 Ry 863 864 iteration # 29 ecut= 25.00 Ry beta=0.30 865 Davidson diagonalization with overlap 866 ethr = 8.23E-08, avg # of iterations = 1.0 867 External magnetic field: -0.00473 -0.00624 -0.00778 868 869 ============================================================================== 870 atom number 1 relative position : 0.0000 0.0000 0.0000 871 charge : 6.412162 872 magnetization : 0.312891 0.417083 0.521263 873 magnetization/charge: 0.048796 0.065046 0.081293 874 polar coord.: r, theta, phi [deg] : 0.737274 45.007573 53.123174 875 876 ============================================================================== 877 878 total cpu time spent up to now is 9.1 secs 879 880 total energy = -55.54478864 Ry 881 Harris-Foulkes estimate = -55.54478713 Ry 882 estimated scf accuracy < 0.00000204 Ry 883 884 total magnetization = 0.30 0.40 0.51 Bohr mag/cell 885 absolute magnetization = 0.76 Bohr mag/cell 886 Magnetic field = -0.0047309 -0.0062431 -0.0077842 Ry 887 lambda = 0.50 Ry 888 889 iteration # 30 ecut= 25.00 Ry beta=0.30 890 Davidson diagonalization with overlap 891 ethr = 2.55E-08, avg # of iterations = 1.0 892 External magnetic field: -0.00461 -0.00622 -0.00762 893 894 ============================================================================== 895 atom number 1 relative position : 0.0000 0.0000 0.0000 896 charge : 6.412134 897 magnetization : 0.312583 0.416797 0.520759 898 magnetization/charge: 0.048749 0.065001 0.081215 899 polar coord.: r, theta, phi [deg] : 0.736626 45.012533 53.131430 900 901 ============================================================================== 902 903 total cpu time spent up to now is 9.4 secs 904 905 total energy = -55.54478542 Ry 906 Harris-Foulkes estimate = -55.54478890 Ry 907 estimated scf accuracy < 0.00000313 Ry 908 909 total magnetization = 0.30 0.40 0.50 Bohr mag/cell 910 absolute magnetization = 0.75 Bohr mag/cell 911 Magnetic field = -0.0046094 -0.0062226 -0.0076210 Ry 912 lambda = 0.50 Ry 913 914 iteration # 31 ecut= 25.00 Ry beta=0.30 915 Davidson diagonalization with overlap 916 ethr = 2.55E-08, avg # of iterations = 1.0 917 External magnetic field: -0.00457 -0.00608 -0.00760 918 919 ============================================================================== 920 atom number 1 relative position : 0.0000 0.0000 0.0000 921 charge : 6.412143 922 magnetization : 0.312394 0.416502 0.520619 923 magnetization/charge: 0.048719 0.064955 0.081193 924 polar coord.: r, theta, phi [deg] : 0.736280 45.001073 53.128551 925 926 ============================================================================== 927 928 total cpu time spent up to now is 9.6 secs 929 930 total energy = -55.54478410 Ry 931 Harris-Foulkes estimate = -55.54478601 Ry 932 estimated scf accuracy < 0.00000098 Ry 933 934 total magnetization = 0.30 0.40 0.51 Bohr mag/cell 935 absolute magnetization = 0.76 Bohr mag/cell 936 Magnetic field = -0.0045715 -0.0060848 -0.0075998 Ry 937 lambda = 0.50 Ry 938 939 iteration # 32 ecut= 25.00 Ry beta=0.30 940 Davidson diagonalization with overlap 941 ethr = 1.22E-08, avg # of iterations = 1.0 942 External magnetic field: -0.00455 -0.00606 -0.00758 943 944 ============================================================================== 945 atom number 1 relative position : 0.0000 0.0000 0.0000 946 charge : 6.412146 947 magnetization : 0.312341 0.416439 0.520544 948 magnetization/charge: 0.048711 0.064945 0.081181 949 polar coord.: r, theta, phi [deg] : 0.736168 45.000626 53.129092 950 951 ============================================================================== 952 953 total cpu time spent up to now is 9.8 secs 954 955 total energy = -55.54478400 Ry 956 Harris-Foulkes estimate = -55.54478442 Ry 957 estimated scf accuracy < 0.00000004 Ry 958 959 total magnetization = 0.30 0.41 0.51 Bohr mag/cell 960 absolute magnetization = 0.76 Bohr mag/cell 961 Magnetic field = -0.0045529 -0.0060642 -0.0075761 Ry 962 lambda = 0.50 Ry 963 964 iteration # 33 ecut= 25.00 Ry beta=0.30 965 Davidson diagonalization with overlap 966 ethr = 4.74E-10, avg # of iterations = 2.4 967 External magnetic field: -0.00455 -0.00606 -0.00759 968 969 ============================================================================== 970 atom number 1 relative position : 0.0000 0.0000 0.0000 971 charge : 6.412150 972 magnetization : 0.312333 0.416440 0.520562 973 magnetization/charge: 0.048710 0.064945 0.081184 974 polar coord.: r, theta, phi [deg] : 0.736178 44.999441 53.129798 975 976 ============================================================================== 977 978 total cpu time spent up to now is 10.1 secs 979 980 total energy = -55.54478409 Ry 981 Harris-Foulkes estimate = -55.54478402 Ry 982 estimated scf accuracy < 1.6E-09 Ry 983 984 total magnetization = 0.30 0.41 0.51 Bohr mag/cell 985 absolute magnetization = 0.76 Bohr mag/cell 986 Magnetic field = -0.0045493 -0.0060636 -0.0075889 Ry 987 lambda = 0.50 Ry 988 989 iteration # 34 ecut= 25.00 Ry beta=0.30 990 Davidson diagonalization with overlap 991 ethr = 2.05E-11, avg # of iterations = 4.0 992 External magnetic field: -0.00455 -0.00607 -0.00759 993 994 ============================================================================== 995 atom number 1 relative position : 0.0000 0.0000 0.0000 996 charge : 6.412149 997 magnetization : 0.312339 0.416448 0.520560 998 magnetization/charge: 0.048711 0.064947 0.081183 999 polar coord.: r, theta, phi [deg] : 0.736184 45.000131 53.129827 1000 1001 ============================================================================== 1002 1003 total cpu time spent up to now is 10.6 secs 1004 1005 total energy = -55.54478411 Ry 1006 Harris-Foulkes estimate = -55.54478410 Ry 1007 estimated scf accuracy < 2.0E-09 Ry 1008 1009 total magnetization = 0.30 0.41 0.51 Bohr mag/cell 1010 absolute magnetization = 0.76 Bohr mag/cell 1011 Magnetic field = -0.0045528 -0.0060687 -0.0075850 Ry 1012 lambda = 0.50 Ry 1013 1014 iteration # 35 ecut= 25.00 Ry beta=0.30 1015 Davidson diagonalization with overlap 1016 ethr = 2.05E-11, avg # of iterations = 1.0 1017 External magnetic field: -0.00455 -0.00607 -0.00758 1018 1019 ============================================================================== 1020 atom number 1 relative position : 0.0000 0.0000 0.0000 1021 charge : 6.412148 1022 magnetization : 0.312331 0.416439 0.520550 1023 magnetization/charge: 0.048709 0.064945 0.081182 1024 polar coord.: r, theta, phi [deg] : 0.736169 45.000010 53.129984 1025 1026 ============================================================================== 1027 1028 total cpu time spent up to now is 10.8 secs 1029 1030 total energy = -55.54478405 Ry 1031 Harris-Foulkes estimate = -55.54478411 Ry 1032 estimated scf accuracy < 1.1E-09 Ry 1033 1034 total magnetization = 0.30 0.41 0.51 Bohr mag/cell 1035 absolute magnetization = 0.76 Bohr mag/cell 1036 Magnetic field = -0.0045498 -0.0060655 -0.0075816 Ry 1037 lambda = 0.50 Ry 1038 1039 iteration # 36 ecut= 25.00 Ry beta=0.30 1040 Davidson diagonalization with overlap 1041 ethr = 1.38E-11, avg # of iterations = 1.0 1042 External magnetic field: -0.00452 -0.00606 -0.00758 1043 1044 ============================================================================== 1045 atom number 1 relative position : 0.0000 0.0000 0.0000 1046 charge : 6.412147 1047 magnetization : 0.312306 0.416432 0.520550 1048 magnetization/charge: 0.048705 0.064944 0.081182 1049 polar coord.: r, theta, phi [deg] : 0.736155 44.998854 53.131708 1050 1051 ============================================================================== 1052 1053 total cpu time spent up to now is 11.0 secs 1054 1055 End of self-consistent calculation 1056 1057 k = 0.0000 0.0000 0.2500 ( 148 PWs) bands (ev): 1058 1059 7.0426 7.2420 12.7594 12.7594 13.0873 13.0873 13.1315 13.4838 1060 13.7020 14.2562 14.6495 15.2721 36.1708 36.3037 38.5016 38.5016 1061 1062 k = 0.0000-0.2500 0.5000 ( 151 PWs) bands (ev): 1063 1064 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 1065 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124 1066 1067 k =-0.2500 0.2500 0.2500 ( 159 PWs) bands (ev): 1068 1069 9.2500 9.4065 11.8379 11.8379 12.1231 12.1231 14.3919 14.3919 1070 14.9862 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291 1071 1072 k =-0.2500 0.7500-0.2500 ( 146 PWs) bands (ev): 1073 1074 11.3564 11.3565 11.6389 11.6389 11.8381 12.0833 14.8006 14.8006 1075 15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215 1076 1077 k = 0.5000-0.5000 0.2500 ( 150 PWs) bands (ev): 1078 1079 10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519 1080 15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952 1081 1082 k = 0.0000 0.0000 0.7500 ( 144 PWs) bands (ev): 1083 1084 10.4085 10.5101 10.6722 10.8527 14.5280 14.5280 14.8951 14.8951 1085 15.1233 15.5460 20.2841 20.3238 27.6812 27.6812 27.7979 27.7979 1086 1087 k = 0.2500 0.0000 0.0000 ( 148 PWs) bands (ev): 1088 1089 7.0426 7.2420 12.7594 12.7594 13.0873 13.0873 13.1315 13.4838 1090 13.7020 14.2562 14.6495 15.2721 36.1708 36.3037 38.5016 38.5016 1091 1092 k = 0.0000 0.2500 0.0000 ( 148 PWs) bands (ev): 1093 1094 7.0426 7.2420 12.7594 12.7594 13.0873 13.0873 13.1315 13.4838 1095 13.7020 14.2562 14.6495 15.2721 36.1708 36.3037 38.5016 38.5016 1096 1097 k = 0.0000-0.2500-0.5000 ( 151 PWs) bands (ev): 1098 1099 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 1100 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435 1101 1102 k =-0.2500 0.0000-0.5000 ( 151 PWs) bands (ev): 1103 1104 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 1105 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124 1106 1107 k = 0.2500 0.0000-0.5000 ( 151 PWs) bands (ev): 1108 1109 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 1110 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124 1111 1112 k = 0.5000 0.2500 0.0000 ( 151 PWs) bands (ev): 1113 1114 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 1115 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124 1116 1117 k =-0.5000 0.2500 0.0000 ( 151 PWs) bands (ev): 1118 1119 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 1120 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124 1121 1122 k = 0.0000 0.5000-0.2500 ( 151 PWs) bands (ev): 1123 1124 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 1125 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435 1126 1127 k = 0.0000 0.5000 0.2500 ( 151 PWs) bands (ev): 1128 1129 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 1130 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124 1131 1132 k =-0.2500 0.5000 0.0000 ( 151 PWs) bands (ev): 1133 1134 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 1135 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124 1136 1137 k = 0.2500 0.5000 0.0000 ( 151 PWs) bands (ev): 1138 1139 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 1140 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435 1141 1142 k = 0.5000 0.0000-0.2500 ( 151 PWs) bands (ev): 1143 1144 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 1145 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124 1146 1147 k = 0.5000 0.0000 0.2500 ( 151 PWs) bands (ev): 1148 1149 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 1150 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435 1151 1152 k = 0.2500 0.2500-0.2500 ( 159 PWs) bands (ev): 1153 1154 9.2500 9.4065 11.8379 11.8379 12.1231 12.1231 14.3919 14.3919 1155 14.9862 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291 1156 1157 k =-0.2500-0.2500-0.2500 ( 159 PWs) bands (ev): 1158 1159 9.2500 9.4065 11.8379 11.8379 12.1231 12.1231 14.3919 14.3919 1160 14.9862 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291 1161 1162 k =-0.2500 0.2500-0.2500 ( 159 PWs) bands (ev): 1163 1164 9.2500 9.4065 11.8379 11.8379 12.1231 12.1231 14.3919 14.3919 1165 14.9862 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291 1166 1167 k = 0.2500 0.7500 0.2500 ( 146 PWs) bands (ev): 1168 1169 11.3564 11.3565 11.6389 11.6389 11.8381 12.0833 14.8006 14.8006 1170 15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215 1171 1172 k =-0.2500-0.7500 0.2500 ( 146 PWs) bands (ev): 1173 1174 11.3564 11.3565 11.6389 11.6389 11.8381 12.0833 14.8006 14.8006 1175 15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215 1176 1177 k = 0.7500-0.2500 0.2500 ( 146 PWs) bands (ev): 1178 1179 11.3564 11.3565 11.6389 11.6389 11.8381 12.0833 14.8006 14.8006 1180 15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215 1181 1182 k =-0.5000-0.5000-0.2500 ( 150 PWs) bands (ev): 1183 1184 10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519 1185 15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952 1186 1187 k = 0.2500 0.5000 0.5000 ( 150 PWs) bands (ev): 1188 1189 10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519 1190 15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952 1191 1192 k =-0.2500 0.5000-0.5000 ( 150 PWs) bands (ev): 1193 1194 10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519 1195 15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952 1196 1197 k =-0.5000 0.2500-0.5000 ( 150 PWs) bands (ev): 1198 1199 10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519 1200 15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952 1201 1202 k =-0.5000-0.2500 0.5000 ( 150 PWs) bands (ev): 1203 1204 10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519 1205 15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952 1206 1207 k = 0.7500 0.0000 0.0000 ( 144 PWs) bands (ev): 1208 1209 10.4085 10.5101 10.6722 10.8527 14.5280 14.5280 14.8951 14.8951 1210 15.1233 15.5460 20.2841 20.3238 27.6812 27.6812 27.7979 27.7979 1211 1212 k = 0.0000 0.7500 0.0000 ( 144 PWs) bands (ev): 1213 1214 10.4085 10.5101 10.6722 10.8527 14.5280 14.5280 14.8951 14.8951 1215 15.1233 15.5460 20.2841 20.3238 27.6812 27.6812 27.7979 27.7979 1216 1217 the Fermi energy is 14.8545 ev 1218 1219! total energy = -55.54478392 Ry 1220 Harris-Foulkes estimate = -55.54478405 Ry 1221 estimated scf accuracy < 2.4E-11 Ry 1222 1223 The total energy is the sum of the following terms: 1224 1225 one-electron contribution = 8.97515621 Ry 1226 hartree contribution = 6.03001029 Ry 1227 xc contribution = -25.89293736 Ry 1228 ewald contribution = -44.64461207 Ry 1229 smearing contrib. (-TS) = -0.01240098 Ry 1230 1231 total magnetization = 0.30 0.41 0.51 Bohr mag/cell 1232 absolute magnetization = 0.76 Bohr mag/cell 1233 Magnetic field = -0.0045245 -0.0060588 -0.0075840 Ry 1234 lambda = 0.50 Ry 1235 1236 convergence has been achieved in 36 iterations 1237 1238 Writing output data file fe.save 1239 1240 init_run : 0.19s CPU 0.23s WALL ( 1 calls) 1241 electrons : 9.37s CPU 10.72s WALL ( 1 calls) 1242 1243 Called by init_run: 1244 wfcinit : 0.06s CPU 0.06s WALL ( 1 calls) 1245 potinit : 0.00s CPU 0.01s WALL ( 1 calls) 1246 1247 Called by electrons: 1248 c_bands : 7.57s CPU 8.53s WALL ( 36 calls) 1249 sum_band : 1.44s CPU 1.75s WALL ( 36 calls) 1250 v_of_rho : 0.10s CPU 0.11s WALL ( 37 calls) 1251 newd : 0.19s CPU 0.23s WALL ( 37 calls) 1252 mix_rho : 0.04s CPU 0.05s WALL ( 36 calls) 1253 1254 Called by c_bands: 1255 init_us_2 : 0.04s CPU 0.08s WALL ( 2336 calls) 1256 cegterg : 7.33s CPU 8.31s WALL ( 1152 calls) 1257 1258 Called by sum_band: 1259 sum_band:bec : 0.08s CPU 0.10s WALL ( 1152 calls) 1260 addusdens : 0.48s CPU 0.55s WALL ( 36 calls) 1261 1262 Called by *egterg: 1263 h_psi : 3.40s CPU 3.90s WALL ( 3602 calls) 1264 s_psi : 0.27s CPU 0.28s WALL ( 3602 calls) 1265 g_psi : 0.01s CPU 0.02s WALL ( 2418 calls) 1266 cdiaghg : 2.18s CPU 2.39s WALL ( 3570 calls) 1267 1268 Called by h_psi: 1269 h_psi:pot : 3.36s CPU 3.88s WALL ( 3602 calls) 1270 h_psi:calbec : 0.24s CPU 0.33s WALL ( 3602 calls) 1271 vloc_psi : 2.81s CPU 3.21s WALL ( 3602 calls) 1272 add_vuspsi : 0.29s CPU 0.32s WALL ( 3602 calls) 1273 1274 General routines 1275 calbec : 0.38s CPU 0.46s WALL ( 4754 calls) 1276 fft : 0.15s CPU 0.21s WALL ( 1199 calls) 1277 ffts : 0.00s CPU 0.01s WALL ( 292 calls) 1278 fftw : 2.34s CPU 2.88s WALL ( 208916 calls) 1279 interpolate : 0.03s CPU 0.05s WALL ( 292 calls) 1280 davcio : 0.00s CPU 0.00s WALL ( 32 calls) 1281 1282 Parallel routines 1283 fft_scatter : 1.04s CPU 1.43s WALL ( 210407 calls) 1284 1285 PWSCF : 9.74s CPU 11.13s WALL 1286 1287 1288 This run was terminated on: 15: 9: 7 6Dec2016 1289 1290=------------------------------------------------------------------------------= 1291 JOB DONE. 1292=------------------------------------------------------------------------------= 1293