1 2 Program PWSCF v.5.0.2 (svn rev. 10170) starts on 21Apr2013 at 12:46:21 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.php 10 11 Serial version 12 Reading input from /home/giannozz/espresso/PW/tests/lda+U-noU.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 file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized 19 file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 20 file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 21 22 G-vector sticks info 23 -------------------- 24 sticks: dense smooth PW G-vecs: dense smooth PW 25 Sum 1061 539 163 17255 6111 1081 26 27 Generating pointlists ... 28 new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 1 29 new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 2 30 new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 3 31 32 33 bravais-lattice index = 0 34 lattice parameter (alat) = 8.1900 a.u. 35 unit-cell volume = 274.6766 (a.u.)^3 36 number of atoms/cell = 4 37 number of atomic types = 3 38 number of electrons = 28.00 39 number of Kohn-Sham states= 20 40 kinetic-energy cutoff = 30.0000 Ry 41 charge density cutoff = 240.0000 Ry 42 convergence threshold = 1.0E-06 43 mixing beta = 0.3000 44 number of iterations used = 8 plain mixing 45 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) 46 EXX-fraction = 0.00 47 48 celldm(1)= 8.190000 celldm(2)= 0.000000 celldm(3)= 0.000000 49 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 50 51 crystal axes: (cart. coord. in units of alat) 52 a(1) = ( 0.500000 0.500000 1.000000 ) 53 a(2) = ( 0.500000 1.000000 0.500000 ) 54 a(3) = ( 1.000000 0.500000 0.500000 ) 55 56 reciprocal axes: (cart. coord. in units 2 pi/alat) 57 b(1) = ( -0.500000 -0.500000 1.500000 ) 58 b(2) = ( -0.500000 1.500000 -0.500000 ) 59 b(3) = ( 1.500000 -0.500000 -0.500000 ) 60 61 62 PseudoPot. # 1 for O read from file: 63 /home/giannozz/espresso/pseudo/O.pz-rrkjus.UPF 64 MD5 check sum: 24fb942a68ef5d262e498166c462ef4a 65 Pseudo is Ultrasoft, Zval = 6.0 66 Generated by new atomic code, or converted to UPF format 67 Using radial grid of 1269 points, 4 beta functions with: 68 l(1) = 0 69 l(2) = 0 70 l(3) = 1 71 l(4) = 1 72 Q(r) pseudized with 0 coefficients 73 74 75 PseudoPot. # 2 for Fe read from file: 76 /home/giannozz/espresso/pseudo/Fe.pz-nd-rrkjus.UPF 77 MD5 check sum: 2e083728ad07023434bc1cc596eb954d 78 Pseudo is Ultrasoft + core correction, Zval = 8.0 79 Generated by new atomic code, or converted to UPF format 80 Using radial grid of 957 points, 6 beta functions with: 81 l(1) = 0 82 l(2) = 0 83 l(3) = 1 84 l(4) = 1 85 l(5) = 2 86 l(6) = 2 87 Q(r) pseudized with 0 coefficients 88 89 90 PseudoPot. # 3 for Fe read from file: 91 /home/giannozz/espresso/pseudo/Fe.pz-nd-rrkjus.UPF 92 MD5 check sum: 2e083728ad07023434bc1cc596eb954d 93 Pseudo is Ultrasoft + core correction, Zval = 8.0 94 Generated by new atomic code, or converted to UPF format 95 Using radial grid of 957 points, 6 beta functions with: 96 l(1) = 0 97 l(2) = 0 98 l(3) = 1 99 l(4) = 1 100 l(5) = 2 101 l(6) = 2 102 Q(r) pseudized with 0 coefficients 103 104 105 atomic species valence mass pseudopotential 106 O1 6.00 1.00000 O ( 1.00) 107 Fe1 8.00 1.00000 Fe( 1.00) 108 Fe2 8.00 1.00000 Fe( 1.00) 109 110 Starting magnetic structure 111 atomic species magnetization 112 O1 0.000 113 Fe1 0.500 114 Fe2 -0.500 115 116 117 Simplified LDA+U calculation (l_max = 2) with parameters (eV): 118 atomic species L U alpha J0 beta 119 Fe1 2 0.0000 0.0000 0.0000 0.0000 120 Fe2 2 0.0000 0.0000 0.0000 0.0000 121 122 123 124 12 Sym. Ops., with inversion, found 125 126 127 128 Cartesian axes 129 130 site n. atom positions (alat units) 131 1 O1 tau( 1) = ( 0.5000000 0.5000000 0.5000000 ) 132 2 O1 tau( 2) = ( 1.5000000 1.5000000 1.5000000 ) 133 3 Fe1 tau( 3) = ( 0.0000000 0.0000000 0.0000000 ) 134 4 Fe2 tau( 4) = ( 1.0000000 1.0000000 1.0000000 ) 135 136 number of k points= 8 gaussian smearing, width (Ry)= 0.0100 137 cart. coord. in units 2pi/alat 138 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 139 k( 2) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000 140 k( 3) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000 141 k( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 142 k( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 143 k( 6) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000 144 k( 7) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000 145 k( 8) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 146 147 Dense grid: 17255 G-vectors FFT dimensions: ( 50, 50, 50) 148 149 Smooth grid: 6111 G-vectors FFT dimensions: ( 36, 36, 36) 150 151 Largest allocated arrays est. size (Mb) dimensions 152 Kohn-Sham Wavefunctions 0.24 Mb ( 780, 20) 153 Atomic wavefunctions 0.24 Mb ( 780, 20) 154 NL pseudopotentials 0.62 Mb ( 780, 52) 155 Each V/rho on FFT grid 3.81 Mb ( 125000, 2) 156 Each G-vector array 0.13 Mb ( 17255) 157 G-vector shells 0.00 Mb ( 342) 158 Largest temporary arrays est. size (Mb) dimensions 159 Auxiliary wavefunctions 0.95 Mb ( 780, 80) 160 Each subspace H/S matrix 0.10 Mb ( 80, 80) 161 Each <psi_i|beta_j> matrix 0.02 Mb ( 52, 20) 162 Arrays for rho mixing 15.26 Mb ( 125000, 8) 163 164 Check: negative/imaginary core charge= -0.000003 0.000000 165 166 Initial potential from superposition of free atoms 167 168 starting charge 27.99905, renormalised to 28.00000 169 Number of +U iterations with fixed ns = 0 170 Starting occupations: 171 --- enter write_ns --- 172 LDA+U parameters: 173U( 2) = 0.00000001 174alpha( 2) = 0.00000000 175U( 3) = 0.00000001 176alpha( 3) = 0.00000000 177atom 3 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000 178 spin 1 179 eigenvalues: 180 1.000 1.000 1.000 1.000 1.000 181 eigenvectors: 182 1.000 0.000 0.000 0.000 0.000 183 0.000 1.000 0.000 0.000 0.000 184 0.000 0.000 1.000 0.000 0.000 185 0.000 0.000 0.000 1.000 0.000 186 0.000 0.000 0.000 0.000 1.000 187 occupations: 188 1.000 0.000 0.000 0.000 0.000 189 0.000 1.000 0.000 0.000 0.000 190 0.000 0.000 1.000 0.000 0.000 191 0.000 0.000 0.000 1.000 0.000 192 0.000 0.000 0.000 0.000 1.000 193 spin 2 194 eigenvalues: 195 0.200 0.200 0.200 0.200 0.200 196 eigenvectors: 197 1.000 0.000 0.000 0.000 0.000 198 0.000 1.000 0.000 0.000 0.000 199 0.000 0.000 1.000 0.000 0.000 200 0.000 0.000 0.000 1.000 0.000 201 0.000 0.000 0.000 0.000 1.000 202 occupations: 203 0.200 0.000 0.000 0.000 0.000 204 0.000 0.200 0.000 0.000 0.000 205 0.000 0.000 0.200 0.000 0.000 206 0.000 0.000 0.000 0.200 0.000 207 0.000 0.000 0.000 0.000 0.200 208atomic mag. moment = 4.000000 209atom 4 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000 210 spin 1 211 eigenvalues: 212 0.200 0.200 0.200 0.200 0.200 213 eigenvectors: 214 1.000 0.000 0.000 0.000 0.000 215 0.000 1.000 0.000 0.000 0.000 216 0.000 0.000 1.000 0.000 0.000 217 0.000 0.000 0.000 1.000 0.000 218 0.000 0.000 0.000 0.000 1.000 219 occupations: 220 0.200 0.000 0.000 0.000 0.000 221 0.000 0.200 0.000 0.000 0.000 222 0.000 0.000 0.200 0.000 0.000 223 0.000 0.000 0.000 0.200 0.000 224 0.000 0.000 0.000 0.000 0.200 225 spin 2 226 eigenvalues: 227 1.000 1.000 1.000 1.000 1.000 228 eigenvectors: 229 1.000 0.000 0.000 0.000 0.000 230 0.000 1.000 0.000 0.000 0.000 231 0.000 0.000 1.000 0.000 0.000 232 0.000 0.000 0.000 1.000 0.000 233 0.000 0.000 0.000 0.000 1.000 234 occupations: 235 1.000 0.000 0.000 0.000 0.000 236 0.000 1.000 0.000 0.000 0.000 237 0.000 0.000 1.000 0.000 0.000 238 0.000 0.000 0.000 1.000 0.000 239 0.000 0.000 0.000 0.000 1.000 240atomic mag. moment = -4.000000 241N of occupied +U levels = 12.0000000 242 --- exit write_ns --- 243 Atomic wfc used for LDA+U Projector are NOT orthogonalized 244 Starting wfc are 20 randomized atomic wfcs 245 246 total cpu time spent up to now is 4.1 secs 247 248 per-process dynamical memory: 40.6 Mb 249 250 Self-consistent Calculation 251 252 iteration # 1 ecut= 30.00 Ry beta=0.30 253 Davidson diagonalization with overlap 254 ethr = 1.00E-02, avg # of iterations = 2.2 255 --- enter write_ns --- 256 LDA+U parameters: 257U( 2) = 0.00000001 258alpha( 2) = 0.00000000 259U( 3) = 0.00000001 260alpha( 3) = 0.00000000 261atom 3 Tr[ns(na)] (up, down, total) = 4.96671 1.45673 6.42344 262 spin 1 263 eigenvalues: 264 0.987 0.987 0.997 0.997 0.998 265 eigenvectors: 266 0.321 0.597 0.031 0.052 0.000 267 0.009 0.046 0.601 0.011 0.333 268 0.054 0.001 0.089 0.523 0.333 269 0.597 0.321 0.052 0.031 0.000 270 0.019 0.036 0.228 0.384 0.333 271 occupations: 272 0.988 0.001 0.001 0.000 0.002 273 0.001 0.997 0.001 0.002 -0.001 274 0.001 0.001 0.997 -0.002 -0.001 275 0.000 0.002 -0.002 0.988 0.000 276 0.002 -0.001 -0.001 0.000 0.997 277 spin 2 278 eigenvalues: 279 0.200 0.200 0.335 0.335 0.387 280 eigenvectors: 281 0.194 0.801 0.005 0.000 0.000 282 0.001 0.002 0.114 0.549 0.333 283 0.003 0.000 0.224 0.439 0.333 284 0.801 0.194 0.000 0.005 0.000 285 0.001 0.003 0.657 0.006 0.333 286 occupations: 287 0.201 -0.004 -0.004 0.000 -0.008 288 -0.004 0.352 0.017 -0.007 -0.017 289 -0.004 0.017 0.352 0.007 -0.017 290 0.000 -0.007 0.007 0.201 0.000 291 -0.008 -0.017 -0.017 0.000 0.352 292atomic mag. moment = 3.509985 293atom 4 Tr[ns(na)] (up, down, total) = 1.45701 4.96653 6.42354 294 spin 1 295 eigenvalues: 296 0.200 0.200 0.335 0.335 0.387 297 eigenvectors: 298 0.125 0.869 0.005 0.000 0.000 299 0.001 0.002 0.163 0.500 0.333 300 0.003 0.000 0.169 0.494 0.333 301 0.869 0.125 0.000 0.005 0.000 302 0.000 0.003 0.663 0.000 0.333 303 occupations: 304 0.201 -0.004 -0.004 0.000 -0.008 305 -0.004 0.352 0.017 -0.007 -0.017 306 -0.004 0.017 0.352 0.007 -0.017 307 0.000 -0.007 0.007 0.201 0.000 308 -0.008 -0.017 -0.017 0.000 0.352 309 spin 2 310 eigenvalues: 311 0.987 0.987 0.997 0.997 0.998 312 eigenvectors: 313 0.278 0.641 0.025 0.056 0.000 314 0.011 0.043 0.610 0.003 0.333 315 0.054 0.000 0.121 0.492 0.333 316 0.641 0.278 0.056 0.025 0.000 317 0.016 0.038 0.188 0.424 0.333 318 occupations: 319 0.988 0.001 0.001 0.000 0.002 320 0.001 0.997 0.001 0.002 -0.001 321 0.001 0.001 0.997 -0.002 -0.001 322 0.000 0.002 -0.002 0.988 0.000 323 0.002 -0.001 -0.001 0.000 0.997 324atomic mag. moment = -3.509523 325N of occupied +U levels = 12.8469803 326 --- exit write_ns --- 327 328 Magnetic moment per site: 329 atom: 1 charge: 5.7541 magn: -0.0001 constr: 0.0000 330 atom: 2 charge: 5.7541 magn: -0.0001 constr: 0.0000 331 atom: 3 charge: 5.7332 magn: 3.0953 constr: 0.0000 332 atom: 4 charge: 5.7330 magn: -3.0952 constr: 0.0000 333 334 total cpu time spent up to now is 5.3 secs 335 336 total energy = -174.40657174 Ry 337 Harris-Foulkes estimate = -175.24220324 Ry 338 estimated scf accuracy < 1.85501351 Ry 339 340 total magnetization = 0.00 Bohr mag/cell 341 absolute magnetization = 7.81 Bohr mag/cell 342 343 iteration # 2 ecut= 30.00 Ry beta=0.30 344 Davidson diagonalization with overlap 345 ethr = 6.63E-03, avg # of iterations = 2.1 346 347 Magnetic moment per site: 348 atom: 1 charge: 5.7305 magn: -0.0002 constr: 0.0000 349 atom: 2 charge: 5.7305 magn: -0.0002 constr: 0.0000 350 atom: 3 charge: 5.7521 magn: 3.1081 constr: 0.0000 351 atom: 4 charge: 5.7530 magn: -3.1066 constr: 0.0000 352 353 total cpu time spent up to now is 6.4 secs 354 355 total energy = -174.79966555 Ry 356 Harris-Foulkes estimate = -174.82972373 Ry 357 estimated scf accuracy < 0.11307297 Ry 358 359 total magnetization = 0.00 Bohr mag/cell 360 absolute magnetization = 6.80 Bohr mag/cell 361 362 iteration # 3 ecut= 30.00 Ry beta=0.30 363 Davidson diagonalization with overlap 364 ethr = 4.04E-04, avg # of iterations = 3.0 365 366 Magnetic moment per site: 367 atom: 1 charge: 5.8100 magn: 0.0001 constr: 0.0000 368 atom: 2 charge: 5.8100 magn: 0.0001 constr: 0.0000 369 atom: 3 charge: 5.7092 magn: 3.2194 constr: 0.0000 370 atom: 4 charge: 5.6941 magn: -3.2327 constr: 0.0000 371 372 total cpu time spent up to now is 7.5 secs 373 374 total energy = -174.82183181 Ry 375 Harris-Foulkes estimate = -174.81950450 Ry 376 estimated scf accuracy < 0.01949884 Ry 377 378 total magnetization = -0.02 Bohr mag/cell 379 absolute magnetization = 7.04 Bohr mag/cell 380 381 iteration # 4 ecut= 30.00 Ry beta=0.30 382 Davidson diagonalization with overlap 383 ethr = 6.96E-05, avg # of iterations = 2.5 384 385 Magnetic moment per site: 386 atom: 1 charge: 5.8156 magn: -0.0001 constr: 0.0000 387 atom: 2 charge: 5.8156 magn: -0.0001 constr: 0.0000 388 atom: 3 charge: 5.6957 magn: 3.2395 constr: 0.0000 389 atom: 4 charge: 5.7020 magn: -3.2334 constr: 0.0000 390 391 total cpu time spent up to now is 8.6 secs 392 393 total energy = -174.82053471 Ry 394 Harris-Foulkes estimate = -174.82655002 Ry 395 estimated scf accuracy < 0.07598372 Ry 396 397 total magnetization = 0.45 Bohr mag/cell 398 absolute magnetization = 7.04 Bohr mag/cell 399 400 iteration # 5 ecut= 30.00 Ry beta=0.30 401 Davidson diagonalization with overlap 402 ethr = 6.96E-05, avg # of iterations = 1.0 403 404 Magnetic moment per site: 405 atom: 1 charge: 5.8122 magn: -0.0001 constr: 0.0000 406 atom: 2 charge: 5.8122 magn: -0.0001 constr: 0.0000 407 atom: 3 charge: 5.7054 magn: 3.2438 constr: 0.0000 408 atom: 4 charge: 5.7051 magn: -3.2449 constr: 0.0000 409 410 total cpu time spent up to now is 9.6 secs 411 412 total energy = -174.82361011 Ry 413 Harris-Foulkes estimate = -174.82487248 Ry 414 estimated scf accuracy < 0.01660723 Ry 415 416 total magnetization = -0.21 Bohr mag/cell 417 absolute magnetization = 7.05 Bohr mag/cell 418 419 iteration # 6 ecut= 30.00 Ry beta=0.30 420 Davidson diagonalization with overlap 421 ethr = 5.93E-05, avg # of iterations = 1.0 422 423 Magnetic moment per site: 424 atom: 1 charge: 5.8187 magn: -0.0001 constr: 0.0000 425 atom: 2 charge: 5.8187 magn: -0.0001 constr: 0.0000 426 atom: 3 charge: 5.7024 magn: 3.2662 constr: 0.0000 427 atom: 4 charge: 5.7028 magn: -3.2658 constr: 0.0000 428 429 total cpu time spent up to now is 10.6 secs 430 431 total energy = -174.82453028 Ry 432 Harris-Foulkes estimate = -174.82438221 Ry 433 estimated scf accuracy < 0.00045167 Ry 434 435 total magnetization = 0.02 Bohr mag/cell 436 absolute magnetization = 7.07 Bohr mag/cell 437 438 iteration # 7 ecut= 30.00 Ry beta=0.30 439 Davidson diagonalization with overlap 440 ethr = 1.61E-06, avg # of iterations = 2.8 441 442 Magnetic moment per site: 443 atom: 1 charge: 5.8170 magn: 0.0000 constr: 0.0000 444 atom: 2 charge: 5.8170 magn: 0.0000 constr: 0.0000 445 atom: 3 charge: 5.7015 magn: 3.2760 constr: 0.0000 446 atom: 4 charge: 5.7012 magn: -3.2763 constr: 0.0000 447 448 total cpu time spent up to now is 11.8 secs 449 450 total energy = -174.82463916 Ry 451 Harris-Foulkes estimate = -174.82462430 Ry 452 estimated scf accuracy < 0.00006089 Ry 453 454 total magnetization = -0.01 Bohr mag/cell 455 absolute magnetization = 7.08 Bohr mag/cell 456 457 iteration # 8 ecut= 30.00 Ry beta=0.30 458 Davidson diagonalization with overlap 459 ethr = 2.17E-07, avg # of iterations = 3.2 460 461 Magnetic moment per site: 462 atom: 1 charge: 5.8160 magn: 0.0000 constr: 0.0000 463 atom: 2 charge: 5.8160 magn: 0.0000 constr: 0.0000 464 atom: 3 charge: 5.7019 magn: 3.2779 constr: 0.0000 465 atom: 4 charge: 5.7019 magn: -3.2778 constr: 0.0000 466 467 total cpu time spent up to now is 13.0 secs 468 469 total energy = -174.82465390 Ry 470 Harris-Foulkes estimate = -174.82465845 Ry 471 estimated scf accuracy < 0.00007695 Ry 472 473 total magnetization = 0.01 Bohr mag/cell 474 absolute magnetization = 7.09 Bohr mag/cell 475 476 iteration # 9 ecut= 30.00 Ry beta=0.30 477 Davidson diagonalization with overlap 478 ethr = 2.17E-07, avg # of iterations = 1.0 479 480 Magnetic moment per site: 481 atom: 1 charge: 5.8164 magn: 0.0000 constr: 0.0000 482 atom: 2 charge: 5.8164 magn: 0.0000 constr: 0.0000 483 atom: 3 charge: 5.7019 magn: 3.2791 constr: 0.0000 484 atom: 4 charge: 5.7017 magn: -3.2793 constr: 0.0000 485 486 total cpu time spent up to now is 14.0 secs 487 488 End of self-consistent calculation 489 --- enter write_ns --- 490 LDA+U parameters: 491U( 2) = 0.00000001 492alpha( 2) = 0.00000000 493U( 3) = 0.00000001 494alpha( 3) = 0.00000000 495atom 3 Tr[ns(na)] (up, down, total) = 4.97023 1.96875 6.93898 496 spin 1 497 eigenvalues: 498 0.986 0.986 0.999 0.999 1.000 499 eigenvectors: 500 0.189 0.791 0.010 0.010 0.000 501 0.004 0.009 0.613 0.040 0.333 502 0.013 0.000 0.048 0.605 0.333 503 0.791 0.189 0.010 0.010 0.000 504 0.003 0.011 0.319 0.334 0.333 505 occupations: 506 0.986 0.001 0.001 0.000 0.002 507 0.001 0.999 0.000 0.001 0.000 508 0.001 0.000 0.999 -0.001 0.000 509 0.000 0.001 -0.001 0.986 0.000 510 0.002 0.000 0.000 0.000 0.999 511 spin 2 512 eigenvalues: 513 0.330 0.330 0.431 0.439 0.439 514 eigenvectors: 515 0.020 0.846 0.000 0.093 0.042 516 0.078 0.012 0.333 0.003 0.575 517 0.055 0.035 0.333 0.465 0.112 518 0.846 0.020 0.000 0.042 0.093 519 0.002 0.087 0.333 0.398 0.179 520 occupations: 521 0.345 -0.015 -0.015 0.000 -0.030 522 -0.015 0.427 0.002 -0.026 -0.002 523 -0.015 0.002 0.427 0.026 -0.002 524 0.000 -0.026 0.026 0.345 0.000 525 -0.030 -0.002 -0.002 0.000 0.427 526atomic mag. moment = 3.001488 527atom 4 Tr[ns(na)] (up, down, total) = 1.96849 4.97023 6.93873 528 spin 1 529 eigenvalues: 530 0.330 0.330 0.431 0.439 0.439 531 eigenvectors: 532 0.086 0.779 0.000 0.098 0.036 533 0.086 0.004 0.333 0.000 0.577 534 0.039 0.050 0.333 0.443 0.134 535 0.779 0.086 0.000 0.036 0.098 536 0.009 0.081 0.333 0.422 0.155 537 occupations: 538 0.345 -0.015 -0.015 0.000 -0.030 539 -0.015 0.426 0.002 -0.026 -0.002 540 -0.015 0.002 0.426 0.026 -0.002 541 0.000 -0.026 0.026 0.345 0.000 542 -0.030 -0.002 -0.002 0.000 0.426 543 spin 2 544 eigenvalues: 545 0.986 0.986 1.000 1.000 1.000 546 eigenvectors: 547 0.209 0.770 0.012 0.008 0.000 548 0.004 0.010 0.570 0.083 0.333 549 0.013 0.000 0.016 0.637 0.333 550 0.770 0.209 0.008 0.012 0.000 551 0.003 0.011 0.393 0.260 0.333 552 occupations: 553 0.986 0.001 0.001 0.000 0.002 554 0.001 0.999 0.000 0.001 0.000 555 0.001 0.000 0.999 -0.001 0.000 556 0.000 0.001 -0.001 0.986 0.000 557 0.002 0.000 0.000 0.000 0.999 558atomic mag. moment = -3.001738 559N of occupied +U levels = 13.8777079 560 --- exit write_ns --- 561 562 ------ SPIN UP ------------ 563 564 565 k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): 566 567 -8.9542 -7.7480 2.7536 5.1275 5.1275 7.5751 7.5985 7.5985 568 7.7789 7.7789 8.0645 8.9388 8.9388 11.0564 11.0564 11.2568 569 11.5022 12.8926 12.8926 15.3687 570 571 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): 572 573 -7.7720 -7.7526 3.6502 3.9122 4.7743 5.3275 5.3830 6.0694 574 7.7221 8.2487 8.6482 9.6399 9.8405 10.4286 11.7000 11.8240 575 12.6006 12.6274 17.2950 17.6034 576 577 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): 578 579 -7.7632 -7.7516 2.7891 4.0514 5.1677 5.1901 6.4310 6.4436 580 7.1586 8.2371 8.5577 9.3830 9.6069 10.7260 11.7102 11.8177 581 13.0234 13.0936 15.3293 16.7014 582 583 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): 584 585 -8.4157 -8.3818 4.4370 4.8295 5.5353 5.5353 6.5033 6.5033 586 7.8494 7.8494 8.2979 9.9325 9.9325 10.9592 10.9720 10.9720 587 12.4952 12.4952 13.9938 14.2623 588 589 ------ SPIN DOWN ---------- 590 591 592 k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): 593 594 -8.9542 -7.7480 2.7536 5.1275 5.1275 7.5751 7.5984 7.5984 595 7.7789 7.7789 8.0650 8.9390 8.9390 11.0563 11.0563 11.2567 596 11.5021 12.8924 12.8924 15.3687 597 598 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): 599 600 -7.7720 -7.7526 3.6501 3.9123 4.7743 5.3275 5.3831 6.0693 601 7.7224 8.2487 8.6484 9.6401 9.8408 10.4285 11.6999 11.8239 602 12.6004 12.6272 17.2951 17.6032 603 604 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): 605 606 -7.7632 -7.7516 2.7891 4.0514 5.1678 5.1901 6.4310 6.4436 607 7.1588 8.2371 8.5580 9.3832 9.6070 10.7259 11.7101 11.8175 608 13.0232 13.0934 15.3293 16.7014 609 610 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): 611 612 -8.4158 -8.3817 4.4369 4.8296 5.5352 5.5352 6.5034 6.5034 613 7.8495 7.8495 8.2984 9.9326 9.9326 10.9590 10.9719 10.9719 614 12.4950 12.4950 13.9935 14.2627 615 616 the Fermi energy is 10.9763 ev 617 618! total energy = -174.82465698 Ry 619 Harris-Foulkes estimate = -174.82465696 Ry 620 estimated scf accuracy < 0.00000084 Ry 621 622 The total energy is the sum of the following terms: 623 624 one-electron contribution = 0.56010501 Ry 625 hartree contribution = 27.86327621 Ry 626 xc contribution = -65.73556056 Ry 627 ewald contribution = -137.50929535 Ry 628 Hubbard energy = 0.00000000 Ry 629 smearing contrib. (-TS) = -0.00318230 Ry 630 631 total magnetization = 0.00 Bohr mag/cell 632 absolute magnetization = 7.09 Bohr mag/cell 633 634 convergence has been achieved in 9 iterations 635 636 Writing output data file pwscf.save 637 638 init_run : 4.05s CPU 4.06s WALL ( 1 calls) 639 electrons : 9.86s CPU 9.93s WALL ( 1 calls) 640 641 Called by init_run: 642 wfcinit : 0.24s CPU 0.24s WALL ( 1 calls) 643 potinit : 0.09s CPU 0.09s WALL ( 1 calls) 644 645 Called by electrons: 646 c_bands : 4.85s CPU 4.85s WALL ( 9 calls) 647 sum_band : 3.05s CPU 3.07s WALL ( 9 calls) 648 v_of_rho : 0.43s CPU 0.42s WALL ( 10 calls) 649 newd : 1.40s CPU 1.42s WALL ( 10 calls) 650 mix_rho : 0.14s CPU 0.14s WALL ( 9 calls) 651 652 Called by c_bands: 653 init_us_2 : 0.20s CPU 0.17s WALL ( 160 calls) 654 cegterg : 4.53s CPU 4.54s WALL ( 72 calls) 655 656 Called by *egterg: 657 h_psi : 3.85s CPU 3.84s WALL ( 231 calls) 658 s_psi : 0.16s CPU 0.14s WALL ( 239 calls) 659 g_psi : 0.05s CPU 0.06s WALL ( 151 calls) 660 cdiaghg : 0.22s CPU 0.22s WALL ( 223 calls) 661 662 Called by h_psi: 663 add_vuspsi : 0.17s CPU 0.15s WALL ( 231 calls) 664 vhpsi : 0.09s CPU 0.10s WALL ( 231 calls) 665 666 General routines 667 calbec : 0.34s CPU 0.32s WALL ( 614 calls) 668 fft : 0.35s CPU 0.35s WALL ( 160 calls) 669 ffts : 0.02s CPU 0.03s WALL ( 38 calls) 670 fftw : 3.03s CPU 3.06s WALL ( 8220 calls) 671 interpolate : 0.16s CPU 0.16s WALL ( 38 calls) 672 davcio : 0.00s CPU 0.00s WALL ( 24 calls) 673 674 Hubbard U routines 675 new_ns : 0.03s CPU 0.04s WALL ( 9 calls) 676 vhpsi : 0.09s CPU 0.10s WALL ( 231 calls) 677 678 PWSCF : 14.03s CPU 14.13s WALL 679 680 681 This run was terminated on: 12:46:35 21Apr2013 682 683=------------------------------------------------------------------------------= 684 JOB DONE. 685=------------------------------------------------------------------------------= 686