1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 9:21 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 Serial version 12 Reading input from lda+U.in 13 14 Current dimensions of program PWSCF are: 15 Max number of different atomic species (ntypx) = 10 16 Max number of k-points (npk) = 40000 17 Max angular momentum in pseudopotentials (lmaxx) = 3 18 Message from routine volume: 19 axis vectors are left-handed 20 file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized 21 file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 22 file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 23 24 G-vector sticks info 25 -------------------- 26 sticks: dense smooth PW G-vecs: dense smooth PW 27 Sum 1061 539 163 17255 6111 1081 28 29 30 31 bravais-lattice index = 0 32 lattice parameter (alat) = 8.1900 a.u. 33 unit-cell volume = 274.6766 (a.u.)^3 34 number of atoms/cell = 4 35 number of atomic types = 3 36 number of electrons = 28.00 37 number of Kohn-Sham states= 20 38 kinetic-energy cutoff = 30.0000 Ry 39 charge density cutoff = 240.0000 Ry 40 convergence threshold = 1.0E-06 41 mixing beta = 0.3000 42 number of iterations used = 8 plain mixing 43 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 44 45 celldm(1)= 8.190000 celldm(2)= 0.000000 celldm(3)= 0.000000 46 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 47 48 crystal axes: (cart. coord. in units of alat) 49 a(1) = ( 0.500000 0.500000 1.000000 ) 50 a(2) = ( 0.500000 1.000000 0.500000 ) 51 a(3) = ( 1.000000 0.500000 0.500000 ) 52 53 reciprocal axes: (cart. coord. in units 2 pi/alat) 54 b(1) = ( -0.500000 -0.500000 1.500000 ) 55 b(2) = ( -0.500000 1.500000 -0.500000 ) 56 b(3) = ( 1.500000 -0.500000 -0.500000 ) 57 58 59 PseudoPot. # 1 for O read from file: 60 /home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-rrkjus.UPF 61 MD5 check sum: 24fb942a68ef5d262e498166c462ef4a 62 Pseudo is Ultrasoft, Zval = 6.0 63 Generated by new atomic code, or converted to UPF format 64 Using radial grid of 1269 points, 4 beta functions with: 65 l(1) = 0 66 l(2) = 0 67 l(3) = 1 68 l(4) = 1 69 Q(r) pseudized with 0 coefficients 70 71 72 PseudoPot. # 2 for Fe read from file: 73 /home/giannozz/trunk/espresso/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF 74 MD5 check sum: 2e083728ad07023434bc1cc596eb954d 75 Pseudo is Ultrasoft + core correction, Zval = 8.0 76 Generated by new atomic code, or converted to UPF format 77 Using radial grid of 957 points, 6 beta functions with: 78 l(1) = 0 79 l(2) = 0 80 l(3) = 1 81 l(4) = 1 82 l(5) = 2 83 l(6) = 2 84 Q(r) pseudized with 0 coefficients 85 86 87 PseudoPot. # 3 for Fe read from file: 88 /home/giannozz/trunk/espresso/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF 89 MD5 check sum: 2e083728ad07023434bc1cc596eb954d 90 Pseudo is Ultrasoft + core correction, Zval = 8.0 91 Generated by new atomic code, or converted to UPF format 92 Using radial grid of 957 points, 6 beta functions with: 93 l(1) = 0 94 l(2) = 0 95 l(3) = 1 96 l(4) = 1 97 l(5) = 2 98 l(6) = 2 99 Q(r) pseudized with 0 coefficients 100 101 102 atomic species valence mass pseudopotential 103 O1 6.00 1.00000 O ( 1.00) 104 Fe1 8.00 1.00000 Fe( 1.00) 105 Fe2 8.00 1.00000 Fe( 1.00) 106 107 Starting magnetic structure 108 atomic species magnetization 109 O1 0.000 110 Fe1 0.500 111 Fe2 -0.500 112 113 114 Simplified LDA+U calculation (l_max = 2) with parameters (eV): 115 atomic species L U alpha J0 beta 116 Fe1 2 4.3000 0.0000 0.0000 0.0000 117 Fe2 2 4.3000 0.0000 0.0000 0.0000 118 119 120 121 12 Sym. Ops., with inversion, found 122 123 124 125 Cartesian axes 126 127 site n. atom positions (alat units) 128 1 O1 tau( 1) = ( 0.5000000 0.5000000 0.5000000 ) 129 2 O1 tau( 2) = ( 1.5000000 1.5000000 1.5000000 ) 130 3 Fe1 tau( 3) = ( 0.0000000 0.0000000 0.0000000 ) 131 4 Fe2 tau( 4) = ( 1.0000000 1.0000000 1.0000000 ) 132 133 number of k points= 4 gaussian smearing, width (Ry)= 0.0100 134 cart. coord. in units 2pi/alat 135 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 136 k( 2) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000 137 k( 3) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000 138 k( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 139 140 Dense grid: 17255 G-vectors FFT dimensions: ( 50, 50, 50) 141 142 Smooth grid: 6111 G-vectors FFT dimensions: ( 36, 36, 36) 143 144 Estimated max dynamical RAM per process > 85.13 MB 145 Generating pointlists ... 146 new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 1 147 new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 2 148 new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 3 149 150 Check: negative/imaginary core charge= -0.000003 0.000000 151 152 Initial potential from superposition of free atoms 153 154 starting charge 27.99905, renormalised to 28.00000 155 Number of +U iterations with fixed ns = 0 156 Starting occupations: 157 --- enter write_ns --- 158 LDA+U parameters: 159U( 2) = 4.30000000 160alpha( 2) = 0.00000000 161U( 3) = 4.30000000 162alpha( 3) = 0.00000000 163atom 3 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000 164 spin 1 165 eigenvalues: 166 1.000 1.000 1.000 1.000 1.000 167 eigenvectors: 168 1.000 0.000 0.000 0.000 0.000 169 0.000 1.000 0.000 0.000 0.000 170 0.000 0.000 1.000 0.000 0.000 171 0.000 0.000 0.000 1.000 0.000 172 0.000 0.000 0.000 0.000 1.000 173 occupations: 174 1.000 0.000 0.000 0.000 0.000 175 0.000 1.000 0.000 0.000 0.000 176 0.000 0.000 1.000 0.000 0.000 177 0.000 0.000 0.000 1.000 0.000 178 0.000 0.000 0.000 0.000 1.000 179 spin 2 180 eigenvalues: 181 0.200 0.200 0.200 0.200 0.200 182 eigenvectors: 183 1.000 0.000 0.000 0.000 0.000 184 0.000 1.000 0.000 0.000 0.000 185 0.000 0.000 1.000 0.000 0.000 186 0.000 0.000 0.000 1.000 0.000 187 0.000 0.000 0.000 0.000 1.000 188 occupations: 189 0.200 0.000 0.000 0.000 0.000 190 0.000 0.200 0.000 0.000 0.000 191 0.000 0.000 0.200 0.000 0.000 192 0.000 0.000 0.000 0.200 0.000 193 0.000 0.000 0.000 0.000 0.200 194atomic mag. moment = 4.000000 195atom 4 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000 196 spin 1 197 eigenvalues: 198 0.200 0.200 0.200 0.200 0.200 199 eigenvectors: 200 1.000 0.000 0.000 0.000 0.000 201 0.000 1.000 0.000 0.000 0.000 202 0.000 0.000 1.000 0.000 0.000 203 0.000 0.000 0.000 1.000 0.000 204 0.000 0.000 0.000 0.000 1.000 205 occupations: 206 0.200 0.000 0.000 0.000 0.000 207 0.000 0.200 0.000 0.000 0.000 208 0.000 0.000 0.200 0.000 0.000 209 0.000 0.000 0.000 0.200 0.000 210 0.000 0.000 0.000 0.000 0.200 211 spin 2 212 eigenvalues: 213 1.000 1.000 1.000 1.000 1.000 214 eigenvectors: 215 1.000 0.000 0.000 0.000 0.000 216 0.000 1.000 0.000 0.000 0.000 217 0.000 0.000 1.000 0.000 0.000 218 0.000 0.000 0.000 1.000 0.000 219 0.000 0.000 0.000 0.000 1.000 220 occupations: 221 1.000 0.000 0.000 0.000 0.000 222 0.000 1.000 0.000 0.000 0.000 223 0.000 0.000 1.000 0.000 0.000 224 0.000 0.000 0.000 1.000 0.000 225 0.000 0.000 0.000 0.000 1.000 226atomic mag. moment = -4.000000 227N of occupied +U levels = 12.000000 228 --- exit write_ns --- 229 Atomic wfc used for LDA+U Projector are NOT orthogonalized 230 Starting wfc are 20 randomized atomic wfcs 231 232 total cpu time spent up to now is 2.8 secs 233 234 per-process dynamical memory: 30.8 Mb 235 236 Self-consistent Calculation 237 238 iteration # 1 ecut= 30.00 Ry beta= 0.30 239 Davidson diagonalization with overlap 240 ethr = 1.00E-02, avg # of iterations = 2.4 241 --- enter write_ns --- 242 LDA+U parameters: 243U( 2) = 4.30000000 244alpha( 2) = 0.00000000 245U( 3) = 4.30000000 246alpha( 3) = 0.00000000 247atom 3 Tr[ns(na)] (up, down, total) = 5.00244 1.12123 6.12367 248 spin 1 249 eigenvalues: 250 0.997 0.997 1.003 1.003 1.003 251 eigenvectors: 252 0.218 0.420 0.201 0.161 0.000 253 0.041 0.201 0.384 0.041 0.333 254 0.239 0.002 0.018 0.407 0.333 255 0.420 0.218 0.161 0.201 0.000 256 0.082 0.159 0.236 0.190 0.333 257 occupations: 258 0.999 0.001 0.001 -0.000 0.002 259 0.001 1.001 0.001 0.002 -0.001 260 0.001 0.001 1.001 -0.002 -0.001 261 -0.000 0.002 -0.002 0.999 -0.000 262 0.002 -0.001 -0.001 -0.000 1.001 263 spin 2 264 eigenvalues: 265 0.155 0.155 0.257 0.277 0.277 266 eigenvectors: 267 0.082 0.911 0.000 0.007 0.000 268 0.005 0.000 0.333 0.081 0.580 269 0.002 0.003 0.333 0.267 0.394 270 0.911 0.082 0.000 0.000 0.007 271 0.000 0.005 0.333 0.644 0.018 272 occupations: 273 0.156 -0.004 -0.004 -0.000 -0.009 274 -0.004 0.270 -0.006 -0.007 0.006 275 -0.004 -0.006 0.270 0.007 0.006 276 -0.000 -0.007 0.007 0.156 -0.000 277 -0.009 0.006 0.006 -0.000 0.270 278atomic mag. moment = 3.881215 279atom 4 Tr[ns(na)] (up, down, total) = 1.12110 5.00233 6.12342 280 spin 1 281 eigenvalues: 282 0.155 0.155 0.257 0.277 0.277 283 eigenvectors: 284 0.170 0.822 0.000 0.007 0.001 285 0.005 0.000 0.333 0.037 0.625 286 0.002 0.003 0.333 0.347 0.315 287 0.822 0.170 0.000 0.001 0.007 288 0.001 0.004 0.333 0.609 0.053 289 occupations: 290 0.156 -0.004 -0.004 -0.000 -0.009 291 -0.004 0.269 -0.006 -0.007 0.006 292 -0.004 -0.006 0.269 0.007 0.006 293 -0.000 -0.007 0.007 0.156 -0.000 294 -0.009 0.006 0.006 -0.000 0.269 295 spin 2 296 eigenvalues: 297 0.997 0.997 1.003 1.003 1.003 298 eigenvectors: 299 0.224 0.417 0.200 0.159 0.000 300 0.039 0.201 0.385 0.042 0.333 301 0.237 0.003 0.018 0.409 0.333 302 0.417 0.224 0.159 0.200 0.000 303 0.084 0.156 0.238 0.189 0.333 304 occupations: 305 0.999 0.001 0.001 -0.000 0.002 306 0.001 1.001 0.001 0.002 -0.001 307 0.001 0.001 1.001 -0.002 -0.001 308 -0.000 0.002 -0.002 0.999 -0.000 309 0.002 -0.001 -0.001 -0.000 1.001 310atomic mag. moment = -3.881229 311N of occupied +U levels = 12.247098 312 --- exit write_ns --- 313 314 total cpu time spent up to now is 4.4 secs 315 316 total energy = -173.87029877 Ry 317 Harris-Foulkes estimate = -174.93549708 Ry 318 estimated scf accuracy < 2.39735328 Ry 319 320 total magnetization = 0.00 Bohr mag/cell 321 absolute magnetization = 8.53 Bohr mag/cell 322 323 iteration # 2 ecut= 30.00 Ry beta= 0.30 324 Davidson diagonalization with overlap 325 ethr = 8.56E-03, avg # of iterations = 2.2 326 327 total cpu time spent up to now is 5.9 secs 328 329 total energy = -174.41311609 Ry 330 Harris-Foulkes estimate = -174.42300337 Ry 331 estimated scf accuracy < 0.16428207 Ry 332 333 total magnetization = 0.02 Bohr mag/cell 334 absolute magnetization = 7.23 Bohr mag/cell 335 336 iteration # 3 ecut= 30.00 Ry beta= 0.30 337 Davidson diagonalization with overlap 338 ethr = 5.87E-04, avg # of iterations = 3.2 339 340 total cpu time spent up to now is 7.4 secs 341 342 total energy = -174.43826806 Ry 343 Harris-Foulkes estimate = -174.42959938 Ry 344 estimated scf accuracy < 0.05120336 Ry 345 346 total magnetization = -0.16 Bohr mag/cell 347 absolute magnetization = 7.36 Bohr mag/cell 348 349 iteration # 4 ecut= 30.00 Ry beta= 0.30 350 Davidson diagonalization with overlap 351 ethr = 1.83E-04, avg # of iterations = 1.9 352 353 total cpu time spent up to now is 8.8 secs 354 355 total energy = -174.44522463 Ry 356 Harris-Foulkes estimate = -174.45883685 Ry 357 estimated scf accuracy < 0.30468746 Ry 358 359 total magnetization = 0.81 Bohr mag/cell 360 absolute magnetization = 7.34 Bohr mag/cell 361 362 iteration # 5 ecut= 30.00 Ry beta= 0.30 363 Davidson diagonalization with overlap 364 ethr = 1.83E-04, avg # of iterations = 1.5 365 366 total cpu time spent up to now is 10.2 secs 367 368 total energy = -174.45733297 Ry 369 Harris-Foulkes estimate = -174.45515204 Ry 370 estimated scf accuracy < 0.01249444 Ry 371 372 total magnetization = 0.11 Bohr mag/cell 373 absolute magnetization = 7.33 Bohr mag/cell 374 375 iteration # 6 ecut= 30.00 Ry beta= 0.30 376 Davidson diagonalization with overlap 377 ethr = 4.46E-05, avg # of iterations = 1.2 378 379 total cpu time spent up to now is 11.7 secs 380 381 total energy = -174.46143722 Ry 382 Harris-Foulkes estimate = -174.45796196 Ry 383 estimated scf accuracy < 0.00588107 Ry 384 385 total magnetization = -0.02 Bohr mag/cell 386 absolute magnetization = 7.32 Bohr mag/cell 387 388 iteration # 7 ecut= 30.00 Ry beta= 0.30 389 Davidson diagonalization with overlap 390 ethr = 2.10E-05, avg # of iterations = 1.8 391 392 total cpu time spent up to now is 13.1 secs 393 394 total energy = -174.46339897 Ry 395 Harris-Foulkes estimate = -174.46308242 Ry 396 estimated scf accuracy < 0.01162989 Ry 397 398 total magnetization = 0.12 Bohr mag/cell 399 absolute magnetization = 7.31 Bohr mag/cell 400 401 iteration # 8 ecut= 30.00 Ry beta= 0.30 402 Davidson diagonalization with overlap 403 ethr = 2.10E-05, avg # of iterations = 1.6 404 405 total cpu time spent up to now is 14.6 secs 406 407 total energy = -174.46877812 Ry 408 Harris-Foulkes estimate = -174.47148003 Ry 409 estimated scf accuracy < 0.01256081 Ry 410 411 total magnetization = 0.18 Bohr mag/cell 412 absolute magnetization = 7.26 Bohr mag/cell 413 414 iteration # 9 ecut= 30.00 Ry beta= 0.30 415 Davidson diagonalization with overlap 416 ethr = 2.10E-05, avg # of iterations = 1.0 417 418 negative rho (up, down): 2.847E-04 1.903E-04 419 420 total cpu time spent up to now is 16.0 secs 421 422 total energy = -174.46630822 Ry 423 Harris-Foulkes estimate = -174.46978170 Ry 424 estimated scf accuracy < 0.00120764 Ry 425 426 total magnetization = -0.02 Bohr mag/cell 427 absolute magnetization = 7.29 Bohr mag/cell 428 429 iteration # 10 ecut= 30.00 Ry beta= 0.30 430 Davidson diagonalization with overlap 431 ethr = 4.31E-06, avg # of iterations = 2.1 432 433 total cpu time spent up to now is 17.4 secs 434 435 total energy = -174.47108027 Ry 436 Harris-Foulkes estimate = -174.47035464 Ry 437 estimated scf accuracy < 0.00256957 Ry 438 439 total magnetization = -0.05 Bohr mag/cell 440 absolute magnetization = 7.23 Bohr mag/cell 441 442 iteration # 11 ecut= 30.00 Ry beta= 0.30 443 Davidson diagonalization with overlap 444 ethr = 4.31E-06, avg # of iterations = 1.0 445 446 total cpu time spent up to now is 18.8 secs 447 448 total energy = -174.47141318 Ry 449 Harris-Foulkes estimate = -174.47125495 Ry 450 estimated scf accuracy < 0.00033492 Ry 451 452 total magnetization = 0.00 Bohr mag/cell 453 absolute magnetization = 7.24 Bohr mag/cell 454 455 iteration # 12 ecut= 30.00 Ry beta= 0.30 456 Davidson diagonalization with overlap 457 ethr = 1.20E-06, avg # of iterations = 1.1 458 459 total cpu time spent up to now is 20.2 secs 460 461 total energy = -174.47151079 Ry 462 Harris-Foulkes estimate = -174.47143566 Ry 463 estimated scf accuracy < 0.00014909 Ry 464 465 total magnetization = 0.01 Bohr mag/cell 466 absolute magnetization = 7.25 Bohr mag/cell 467 468 iteration # 13 ecut= 30.00 Ry beta= 0.30 469 Davidson diagonalization with overlap 470 ethr = 5.32E-07, avg # of iterations = 1.0 471 472 total cpu time spent up to now is 21.6 secs 473 474 total energy = -174.47154399 Ry 475 Harris-Foulkes estimate = -174.47153055 Ry 476 estimated scf accuracy < 0.00002944 Ry 477 478 total magnetization = -0.00 Bohr mag/cell 479 absolute magnetization = 7.25 Bohr mag/cell 480 481 iteration # 14 ecut= 30.00 Ry beta= 0.30 482 Davidson diagonalization with overlap 483 ethr = 1.05E-07, avg # of iterations = 2.5 484 485 total cpu time spent up to now is 23.1 secs 486 487 total energy = -174.47155632 Ry 488 Harris-Foulkes estimate = -174.47155719 Ry 489 estimated scf accuracy < 0.00000303 Ry 490 491 total magnetization = -0.00 Bohr mag/cell 492 absolute magnetization = 7.25 Bohr mag/cell 493 494 iteration # 15 ecut= 30.00 Ry beta= 0.30 495 Davidson diagonalization with overlap 496 ethr = 1.08E-08, avg # of iterations = 4.0 497 498 total cpu time spent up to now is 25.1 secs 499 500 total energy = -174.47156024 Ry 501 Harris-Foulkes estimate = -174.47155984 Ry 502 estimated scf accuracy < 0.00000310 Ry 503 504 total magnetization = 0.00 Bohr mag/cell 505 absolute magnetization = 7.25 Bohr mag/cell 506 507 iteration # 16 ecut= 30.00 Ry beta= 0.30 508 Davidson diagonalization with overlap 509 ethr = 1.08E-08, avg # of iterations = 1.0 510 511 Magnetic moment per site: 512 atom: 1 charge: 5.8393 magn: -0.0001 constr: 0.0000 513 atom: 2 charge: 5.8393 magn: -0.0001 constr: 0.0000 514 atom: 3 charge: 5.6861 magn: 3.3448 constr: 0.0000 515 atom: 4 charge: 5.6871 magn: -3.3441 constr: 0.0000 516 517 total cpu time spent up to now is 26.5 secs 518 519 End of self-consistent calculation 520 --- enter write_ns --- 521 LDA+U parameters: 522U( 2) = 4.30000000 523alpha( 2) = 0.00000000 524U( 3) = 4.30000000 525alpha( 3) = 0.00000000 526atom 3 Tr[ns(na)] (up, down, total) = 4.99112 1.84491 6.83603 527 spin 1 528 eigenvalues: 529 0.993 0.993 1.001 1.001 1.003 530 eigenvectors: 531 0.020 0.890 0.061 0.029 0.000 532 0.052 0.008 0.497 0.110 0.333 533 0.037 0.023 0.004 0.602 0.333 534 0.890 0.020 0.029 0.061 0.000 535 0.001 0.059 0.409 0.198 0.333 536 occupations: 537 0.994 0.001 0.001 -0.000 0.002 538 0.001 1.001 0.001 0.002 -0.001 539 0.001 0.001 1.001 -0.002 -0.001 540 -0.000 0.002 -0.002 0.994 -0.000 541 0.002 -0.001 -0.001 -0.000 1.001 542 spin 2 543 eigenvalues: 544 0.133 0.262 0.262 0.594 0.594 545 eigenvectors: 546 0.000 0.183 0.662 0.135 0.020 547 0.333 0.103 0.000 0.013 0.550 548 0.333 0.029 0.074 0.341 0.222 549 0.000 0.662 0.183 0.020 0.135 550 0.333 0.022 0.081 0.490 0.073 551 occupations: 552 0.313 -0.049 -0.049 -0.000 -0.098 553 -0.049 0.406 -0.137 -0.085 0.137 554 -0.049 -0.137 0.406 0.085 0.137 555 -0.000 -0.085 0.085 0.313 -0.000 556 -0.098 0.137 0.137 -0.000 0.406 557atomic mag. moment = 3.146212 558atom 4 Tr[ns(na)] (up, down, total) = 1.84594 4.99113 6.83707 559 spin 1 560 eigenvalues: 561 0.133 0.262 0.262 0.595 0.595 562 eigenvectors: 563 0.000 0.308 0.537 0.129 0.027 564 0.333 0.102 0.002 0.005 0.558 565 0.333 0.016 0.088 0.373 0.190 566 0.000 0.537 0.308 0.027 0.129 567 0.333 0.038 0.066 0.467 0.096 568 occupations: 569 0.314 -0.049 -0.049 -0.000 -0.098 570 -0.049 0.406 -0.137 -0.085 0.137 571 -0.049 -0.137 0.406 0.085 0.137 572 -0.000 -0.085 0.085 0.314 -0.000 573 -0.098 0.137 0.137 -0.000 0.406 574 spin 2 575 eigenvalues: 576 0.993 0.993 1.001 1.001 1.003 577 eigenvectors: 578 0.006 0.903 0.072 0.019 0.000 579 0.041 0.020 0.426 0.180 0.333 580 0.049 0.011 0.002 0.605 0.333 581 0.903 0.006 0.019 0.072 0.000 582 0.000 0.060 0.482 0.125 0.333 583 occupations: 584 0.994 0.001 0.001 -0.000 0.002 585 0.001 1.001 0.001 0.002 -0.001 586 0.001 0.001 1.001 -0.002 -0.001 587 -0.000 0.002 -0.002 0.994 -0.000 588 0.002 -0.001 -0.001 -0.000 1.001 589atomic mag. moment = -3.145188 590N of occupied +U levels = 13.673107 591 --- exit write_ns --- 592 593 ------ SPIN UP ------------ 594 595 596 k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): 597 598 -8.7966 -7.5695 1.9777 3.8710 3.8710 5.8127 5.8127 6.4585 599 7.7601 7.7782 7.7782 8.5012 8.5012 10.5630 10.5630 11.5453 600 12.6362 13.4445 13.4445 15.3609 601 602 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): 603 604 -8.0952 -7.4191 2.6433 3.4869 3.9693 4.1092 5.5734 5.7120 605 6.2469 6.3354 7.3192 8.6815 9.1439 10.3453 11.4523 12.9772 606 13.2288 13.3139 17.3246 17.6727 607 608 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): 609 610 -7.9358 -7.5700 1.9093 3.9478 4.0328 4.1617 5.2325 6.3269 611 6.5889 6.5996 6.8790 8.6436 8.9526 10.5476 11.5331 12.9834 612 13.5077 13.6739 15.3617 16.6743 613 614 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): 615 616 -8.2802 -8.1991 3.1154 3.9954 3.9954 5.2645 5.8609 5.8609 617 6.9312 6.9312 6.9541 9.4085 9.4085 10.4766 10.4766 12.2809 618 13.1935 13.1935 14.0573 14.4192 619 620 ------ SPIN DOWN ---------- 621 622 623 k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): 624 625 -8.7968 -7.5696 1.9769 3.8695 3.8695 5.8101 5.8101 6.4571 626 7.7599 7.7781 7.7781 8.5008 8.5008 10.5634 10.5634 11.5452 627 12.6379 13.4463 13.4463 15.3609 628 629 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): 630 631 -8.0954 -7.4191 2.6423 3.4857 3.9691 4.1077 5.5714 5.7120 632 6.2470 6.3325 7.3173 8.6804 9.1428 10.3456 11.4528 12.9790 633 13.2310 13.3161 17.3243 17.6727 634 635 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): 636 637 -7.9359 -7.5702 1.9084 3.9464 4.0315 4.1616 5.2307 6.3241 638 6.5887 6.5994 6.8769 8.6428 8.9518 10.5478 11.5336 12.9852 639 13.5097 13.6759 15.3616 16.6741 640 641 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): 642 643 -8.2804 -8.1992 3.1141 3.9937 3.9937 5.2647 5.8582 5.8582 644 6.9315 6.9315 6.9530 9.4076 9.4076 10.4770 10.4770 12.2824 645 13.1956 13.1956 14.0570 14.4194 646 647 the Fermi energy is 10.5911 ev 648 649! total energy = -174.47156021 Ry 650 Harris-Foulkes estimate = -174.47156042 Ry 651 estimated scf accuracy < 0.00000076 Ry 652 653 The total energy is the sum of the following terms: 654 655 one-electron contribution = 0.56913720 Ry 656 hartree contribution = 27.93986913 Ry 657 xc contribution = -65.78098766 Ry 658 ewald contribution = -137.50929535 Ry 659 Hubbard energy = 0.31375716 Ry 660 smearing contrib. (-TS) = -0.00404068 Ry 661 662 total magnetization = 0.00 Bohr mag/cell 663 absolute magnetization = 7.25 Bohr mag/cell 664 665 convergence has been achieved in 16 iterations 666 667 Writing output data file pwscf.save 668 669 init_run : 2.58s CPU 2.66s WALL ( 1 calls) 670 electrons : 22.51s CPU 23.62s WALL ( 1 calls) 671 672 Called by init_run: 673 wfcinit : 0.37s CPU 0.37s WALL ( 1 calls) 674 potinit : 0.15s CPU 0.16s WALL ( 1 calls) 675 676 Called by electrons: 677 c_bands : 12.16s CPU 12.32s WALL ( 16 calls) 678 sum_band : 6.34s CPU 6.90s WALL ( 16 calls) 679 v_of_rho : 1.56s CPU 1.56s WALL ( 17 calls) 680 newd : 2.05s CPU 2.47s WALL ( 17 calls) 681 mix_rho : 0.33s CPU 0.33s WALL ( 16 calls) 682 683 Called by c_bands: 684 init_us_2 : 0.16s CPU 0.19s WALL ( 272 calls) 685 cegterg : 11.83s CPU 11.99s WALL ( 128 calls) 686 687 Called by sum_band: 688 sum_band:bec : 0.00s CPU 0.01s WALL ( 128 calls) 689 addusdens : 3.21s CPU 3.71s WALL ( 16 calls) 690 691 Called by *egterg: 692 h_psi : 10.39s CPU 10.52s WALL ( 373 calls) 693 s_psi : 0.45s CPU 0.42s WALL ( 381 calls) 694 g_psi : 0.02s CPU 0.02s WALL ( 237 calls) 695 cdiaghg : 0.34s CPU 0.33s WALL ( 365 calls) 696 697 Called by h_psi: 698 h_psi:pot : 10.19s CPU 10.33s WALL ( 373 calls) 699 h_psi:calbec : 0.50s CPU 0.51s WALL ( 373 calls) 700 vloc_psi : 9.27s CPU 9.41s WALL ( 373 calls) 701 add_vuspsi : 0.42s CPU 0.41s WALL ( 373 calls) 702 vhpsi : 0.18s CPU 0.18s WALL ( 373 calls) 703 704 General routines 705 calbec : 0.86s CPU 0.89s WALL ( 1010 calls) 706 fft : 1.14s CPU 1.14s WALL ( 279 calls) 707 ffts : 0.08s CPU 0.08s WALL ( 66 calls) 708 fftw : 9.98s CPU 10.02s WALL ( 13896 calls) 709 interpolate : 0.38s CPU 0.39s WALL ( 66 calls) 710 davcio : 0.00s CPU 0.00s WALL ( 8 calls) 711 712 713 Hubbard U routines 714 new_ns : 0.06s CPU 0.05s WALL ( 16 calls) 715 vhpsi : 0.18s CPU 0.18s WALL ( 373 calls) 716 717 PWSCF : 25.34s CPU 26.59s WALL 718 719 720 This run was terminated on: 10: 9:48 12Jul2017 721 722=------------------------------------------------------------------------------= 723 JOB DONE. 724=------------------------------------------------------------------------------= 725