1 2 Program PWSCF v.5.0.2 (svn rev. 10170) starts on 21Apr2013 at 12:46:35 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-user_ns.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-08 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 4.3000 0.0000 0.0000 0.0000 120 Fe2 2 4.3000 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) = 4.30000000 174alpha( 2) = 0.00000000 175U( 3) = 4.30000000 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 4.2 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 = 2.4 255 --- enter write_ns --- 256 LDA+U parameters: 257U( 2) = 4.30000000 258alpha( 2) = 0.00000000 259U( 3) = 4.30000000 260alpha( 3) = 0.00000000 261atom 3 Tr[ns(na)] (up, down, total) = 5.00244 1.12123 6.12367 262 spin 1 263 eigenvalues: 264 0.997 0.997 1.003 1.003 1.003 265 eigenvectors: 266 0.310 0.328 0.116 0.246 0.000 267 0.018 0.223 0.423 0.003 0.333 268 0.227 0.015 0.079 0.346 0.333 269 0.328 0.310 0.246 0.116 0.000 270 0.117 0.124 0.136 0.289 0.333 271 occupations: 272 0.999 0.001 0.001 0.000 0.002 273 0.001 1.001 0.001 0.002 -0.001 274 0.001 0.001 1.001 -0.002 -0.001 275 0.000 0.002 -0.002 0.999 0.000 276 0.002 -0.001 -0.001 0.000 1.001 277 spin 2 278 eigenvalues: 279 0.155 0.155 0.257 0.277 0.277 280 eigenvectors: 281 0.127 0.866 0.000 0.007 0.001 282 0.002 0.003 0.333 0.035 0.627 283 0.005 0.000 0.333 0.351 0.310 284 0.866 0.127 0.000 0.001 0.007 285 0.001 0.004 0.333 0.606 0.055 286 occupations: 287 0.156 -0.004 -0.004 0.000 -0.009 288 -0.004 0.270 -0.006 -0.007 0.006 289 -0.004 -0.006 0.270 0.007 0.006 290 0.000 -0.007 0.007 0.156 0.000 291 -0.009 0.006 0.006 0.000 0.270 292atomic mag. moment = 3.881215 293atom 4 Tr[ns(na)] (up, down, total) = 1.12110 5.00233 6.12342 294 spin 1 295 eigenvalues: 296 0.155 0.155 0.257 0.277 0.277 297 eigenvectors: 298 0.039 0.954 0.000 0.007 0.000 299 0.003 0.002 0.333 0.079 0.582 300 0.005 0.001 0.333 0.270 0.391 301 0.954 0.039 0.000 0.000 0.007 302 0.000 0.005 0.333 0.643 0.019 303 occupations: 304 0.156 -0.004 -0.004 0.000 -0.009 305 -0.004 0.269 -0.006 -0.007 0.006 306 -0.004 -0.006 0.269 0.007 0.006 307 0.000 -0.007 0.007 0.156 0.000 308 -0.009 0.006 0.006 0.000 0.269 309 spin 2 310 eigenvalues: 311 0.997 0.997 1.003 1.003 1.003 312 eigenvectors: 313 0.298 0.343 0.091 0.269 0.000 314 0.021 0.219 0.427 0.000 0.333 315 0.227 0.012 0.106 0.321 0.333 316 0.343 0.298 0.269 0.091 0.000 317 0.111 0.128 0.108 0.319 0.333 318 occupations: 319 0.999 0.001 0.001 0.000 0.002 320 0.001 1.001 0.001 0.002 -0.001 321 0.001 0.001 1.001 -0.002 -0.001 322 0.000 0.002 -0.002 0.999 0.000 323 0.002 -0.001 -0.001 0.000 1.001 324atomic mag. moment = -3.881229 325N of occupied +U levels = 12.2470983 326 --- exit write_ns --- 327 Modify starting ns matrices according to input values 328 --- enter write_ns --- 329 LDA+U parameters: 330U( 2) = 4.30000000 331alpha( 2) = 0.00000000 332U( 3) = 4.30000000 333alpha( 3) = 0.00000000 334atom 3 Tr[ns(na)] (up, down, total) = 5.00244 1.86399 6.86644 335 spin 1 336 eigenvalues: 337 0.997 0.997 1.003 1.003 1.003 338 eigenvectors: 339 0.401 0.237 0.142 0.220 0.000 340 0.004 0.237 0.415 0.010 0.333 341 0.206 0.035 0.055 0.370 0.333 342 0.237 0.401 0.220 0.142 0.000 343 0.152 0.090 0.167 0.258 0.333 344 occupations: 345 0.999 0.001 0.001 0.000 0.002 346 0.001 1.001 0.001 0.002 -0.001 347 0.001 0.001 1.001 -0.002 -0.001 348 0.000 0.002 -0.002 0.999 0.000 349 0.002 -0.001 -0.001 0.000 1.001 350 spin 2 351 eigenvalues: 352 0.155 0.155 0.277 0.277 1.000 353 eigenvectors: 354 0.084 0.908 0.008 0.000 0.000 355 0.002 0.003 0.123 0.538 0.333 356 0.005 0.000 0.211 0.450 0.333 357 0.908 0.084 0.000 0.008 0.000 358 0.000 0.005 0.658 0.004 0.333 359 occupations: 360 0.156 -0.004 -0.004 0.000 -0.009 361 -0.004 0.517 0.241 -0.007 -0.241 362 -0.004 0.241 0.517 0.007 -0.241 363 0.000 -0.007 0.007 0.156 0.000 364 -0.009 -0.241 -0.241 0.000 0.517 365atomic mag. moment = 3.138453 366atom 4 Tr[ns(na)] (up, down, total) = 1.86416 5.00233 6.86648 367 spin 1 368 eigenvalues: 369 0.155 0.155 0.277 0.277 1.000 370 eigenvectors: 371 0.056 0.937 0.003 0.005 0.000 372 0.003 0.002 0.101 0.560 0.333 373 0.005 0.000 0.652 0.010 0.333 374 0.937 0.056 0.005 0.003 0.000 375 0.000 0.005 0.239 0.422 0.333 376 occupations: 377 0.156 -0.004 -0.004 0.000 -0.009 378 -0.004 0.517 0.241 -0.007 -0.241 379 -0.004 0.241 0.517 0.007 -0.241 380 0.000 -0.007 0.007 0.156 0.000 381 -0.009 -0.241 -0.241 0.000 0.517 382 spin 2 383 eigenvalues: 384 0.997 0.997 1.003 1.003 1.003 385 eigenvectors: 386 0.285 0.356 0.066 0.293 0.000 387 0.023 0.216 0.424 0.003 0.333 388 0.229 0.010 0.138 0.289 0.333 389 0.356 0.285 0.293 0.066 0.000 390 0.107 0.133 0.078 0.349 0.333 391 occupations: 392 0.999 0.001 0.001 0.000 0.002 393 0.001 1.001 0.001 0.002 -0.001 394 0.001 0.001 1.001 -0.002 -0.001 395 0.000 0.002 -0.002 0.999 0.000 396 0.002 -0.001 -0.001 0.000 1.001 397atomic mag. moment = -3.138170 398N of occupied +U levels = 13.7329189 399 --- exit write_ns --- 400 401 Magnetic moment per site: 402 atom: 1 charge: 5.7842 magn: -0.0001 constr: 0.0000 403 atom: 2 charge: 5.7842 magn: -0.0001 constr: 0.0000 404 atom: 3 charge: 5.6876 magn: 3.1788 constr: 0.0000 405 atom: 4 charge: 5.6871 magn: -3.1789 constr: 0.0000 406 407 total cpu time spent up to now is 5.3 secs 408 409 total energy = -174.07153699 Ry 410 Harris-Foulkes estimate = -174.93549708 Ry 411 estimated scf accuracy < 2.39735328 Ry 412 413 total magnetization = 0.00 Bohr mag/cell 414 absolute magnetization = 8.53 Bohr mag/cell 415 416 iteration # 2 ecut= 30.00 Ry beta=0.30 417 Davidson diagonalization with overlap 418 ethr = 8.56E-03, avg # of iterations = 2.2 419 420 Magnetic moment per site: 421 atom: 1 charge: 5.7630 magn: -0.0002 constr: 0.0000 422 atom: 2 charge: 5.7630 magn: -0.0002 constr: 0.0000 423 atom: 3 charge: 5.7129 magn: 3.2040 constr: 0.0000 424 atom: 4 charge: 5.7132 magn: -3.2037 constr: 0.0000 425 426 total cpu time spent up to now is 6.4 secs 427 428 total energy = -174.49892747 Ry 429 Harris-Foulkes estimate = -174.52899663 Ry 430 estimated scf accuracy < 0.27207227 Ry 431 432 total magnetization = 0.00 Bohr mag/cell 433 absolute magnetization = 7.16 Bohr mag/cell 434 435 iteration # 3 ecut= 30.00 Ry beta=0.30 436 Davidson diagonalization with overlap 437 ethr = 9.72E-04, avg # of iterations = 2.5 438 439 Magnetic moment per site: 440 atom: 1 charge: 5.8487 magn: 0.0000 constr: 0.0000 441 atom: 2 charge: 5.8487 magn: 0.0000 constr: 0.0000 442 atom: 3 charge: 5.6889 magn: 3.3497 constr: 0.0000 443 atom: 4 charge: 5.6885 magn: -3.3496 constr: 0.0000 444 445 total cpu time spent up to now is 7.5 secs 446 447 total energy = -174.52701987 Ry 448 Harris-Foulkes estimate = -174.51778970 Ry 449 estimated scf accuracy < 0.09636570 Ry 450 451 total magnetization = 0.00 Bohr mag/cell 452 absolute magnetization = 7.33 Bohr mag/cell 453 454 iteration # 4 ecut= 30.00 Ry beta=0.30 455 Davidson diagonalization with overlap 456 ethr = 3.44E-04, avg # of iterations = 2.0 457 458 Magnetic moment per site: 459 atom: 1 charge: 5.8537 magn: -0.0001 constr: 0.0000 460 atom: 2 charge: 5.8537 magn: -0.0001 constr: 0.0000 461 atom: 3 charge: 5.6840 magn: 3.3538 constr: 0.0000 462 atom: 4 charge: 5.6841 magn: -3.3536 constr: 0.0000 463 464 total cpu time spent up to now is 8.6 secs 465 466 total energy = -174.53642354 Ry 467 Harris-Foulkes estimate = -174.53660911 Ry 468 estimated scf accuracy < 0.00264565 Ry 469 470 total magnetization = 0.00 Bohr mag/cell 471 absolute magnetization = 7.34 Bohr mag/cell 472 473 iteration # 5 ecut= 30.00 Ry beta=0.30 474 Davidson diagonalization with overlap 475 ethr = 9.45E-06, avg # of iterations = 3.0 476 477 Magnetic moment per site: 478 atom: 1 charge: 5.8542 magn: 0.0001 constr: 0.0000 479 atom: 2 charge: 5.8542 magn: 0.0001 constr: 0.0000 480 atom: 3 charge: 5.6848 magn: 3.3569 constr: 0.0000 481 atom: 4 charge: 5.6844 magn: -3.3571 constr: 0.0000 482 483 total cpu time spent up to now is 9.8 secs 484 485 total energy = -174.53718200 Ry 486 Harris-Foulkes estimate = -174.53699672 Ry 487 estimated scf accuracy < 0.00100954 Ry 488 489 total magnetization = 0.00 Bohr mag/cell 490 absolute magnetization = 7.32 Bohr mag/cell 491 492 iteration # 6 ecut= 30.00 Ry beta=0.30 493 Davidson diagonalization with overlap 494 ethr = 3.61E-06, avg # of iterations = 2.0 495 496 Magnetic moment per site: 497 atom: 1 charge: 5.8539 magn: 0.0000 constr: 0.0000 498 atom: 2 charge: 5.8539 magn: 0.0000 constr: 0.0000 499 atom: 3 charge: 5.6856 magn: 3.3569 constr: 0.0000 500 atom: 4 charge: 5.6858 magn: -3.3569 constr: 0.0000 501 502 total cpu time spent up to now is 10.9 secs 503 504 total energy = -174.53736480 Ry 505 Harris-Foulkes estimate = -174.53736447 Ry 506 estimated scf accuracy < 0.00010845 Ry 507 508 total magnetization = 0.00 Bohr mag/cell 509 absolute magnetization = 7.31 Bohr mag/cell 510 511 iteration # 7 ecut= 30.00 Ry beta=0.30 512 Davidson diagonalization with overlap 513 ethr = 3.87E-07, avg # of iterations = 3.6 514 515 Magnetic moment per site: 516 atom: 1 charge: 5.8533 magn: 0.0000 constr: 0.0000 517 atom: 2 charge: 5.8533 magn: 0.0000 constr: 0.0000 518 atom: 3 charge: 5.6867 magn: 3.3545 constr: 0.0000 519 atom: 4 charge: 5.6866 magn: -3.3545 constr: 0.0000 520 521 total cpu time spent up to now is 12.1 secs 522 523 total energy = -174.53740628 Ry 524 Harris-Foulkes estimate = -174.53739490 Ry 525 estimated scf accuracy < 0.00001496 Ry 526 527 total magnetization = 0.00 Bohr mag/cell 528 absolute magnetization = 7.32 Bohr mag/cell 529 530 iteration # 8 ecut= 30.00 Ry beta=0.30 531 Davidson diagonalization with overlap 532 ethr = 5.34E-08, avg # of iterations = 3.1 533 534 Magnetic moment per site: 535 atom: 1 charge: 5.8529 magn: 0.0000 constr: 0.0000 536 atom: 2 charge: 5.8529 magn: 0.0000 constr: 0.0000 537 atom: 3 charge: 5.6870 magn: 3.3527 constr: 0.0000 538 atom: 4 charge: 5.6870 magn: -3.3527 constr: 0.0000 539 540 total cpu time spent up to now is 13.3 secs 541 542 total energy = -174.53741373 Ry 543 Harris-Foulkes estimate = -174.53741007 Ry 544 estimated scf accuracy < 0.00000276 Ry 545 546 total magnetization = 0.00 Bohr mag/cell 547 absolute magnetization = 7.32 Bohr mag/cell 548 549 iteration # 9 ecut= 30.00 Ry beta=0.30 550 Davidson diagonalization with overlap 551 ethr = 9.86E-09, avg # of iterations = 2.4 552 553 Magnetic moment per site: 554 atom: 1 charge: 5.8528 magn: 0.0000 constr: 0.0000 555 atom: 2 charge: 5.8528 magn: 0.0000 constr: 0.0000 556 atom: 3 charge: 5.6870 magn: 3.3521 constr: 0.0000 557 atom: 4 charge: 5.6870 magn: -3.3521 constr: 0.0000 558 559 total cpu time spent up to now is 14.4 secs 560 561 total energy = -174.53741567 Ry 562 Harris-Foulkes estimate = -174.53741447 Ry 563 estimated scf accuracy < 0.00000026 Ry 564 565 total magnetization = 0.00 Bohr mag/cell 566 absolute magnetization = 7.32 Bohr mag/cell 567 568 iteration # 10 ecut= 30.00 Ry beta=0.30 569 Davidson diagonalization with overlap 570 ethr = 9.17E-10, avg # of iterations = 3.4 571 572 Magnetic moment per site: 573 atom: 1 charge: 5.8528 magn: 0.0000 constr: 0.0000 574 atom: 2 charge: 5.8528 magn: 0.0000 constr: 0.0000 575 atom: 3 charge: 5.6870 magn: 3.3518 constr: 0.0000 576 atom: 4 charge: 5.6870 magn: -3.3518 constr: 0.0000 577 578 total cpu time spent up to now is 15.7 secs 579 580 total energy = -174.53741636 Ry 581 Harris-Foulkes estimate = -174.53741578 Ry 582 estimated scf accuracy < 0.00000004 Ry 583 584 total magnetization = 0.00 Bohr mag/cell 585 absolute magnetization = 7.31 Bohr mag/cell 586 587 iteration # 11 ecut= 30.00 Ry beta=0.30 588 Davidson diagonalization with overlap 589 ethr = 1.31E-10, avg # of iterations = 1.9 590 591 Magnetic moment per site: 592 atom: 1 charge: 5.8529 magn: 0.0000 constr: 0.0000 593 atom: 2 charge: 5.8529 magn: 0.0000 constr: 0.0000 594 atom: 3 charge: 5.6871 magn: 3.3517 constr: 0.0000 595 atom: 4 charge: 5.6871 magn: -3.3517 constr: 0.0000 596 597 total cpu time spent up to now is 16.8 secs 598 599 End of self-consistent calculation 600 --- enter write_ns --- 601 LDA+U parameters: 602U( 2) = 4.30000000 603alpha( 2) = 0.00000000 604U( 3) = 4.30000000 605alpha( 3) = 0.00000000 606atom 3 Tr[ns(na)] (up, down, total) = 4.99244 1.77368 6.76612 607 spin 1 608 eigenvalues: 609 0.994 0.994 1.001 1.001 1.002 610 eigenvectors: 611 0.292 0.617 0.034 0.056 0.000 612 0.011 0.049 0.595 0.012 0.333 613 0.060 0.000 0.085 0.521 0.333 614 0.617 0.292 0.056 0.034 0.000 615 0.019 0.041 0.230 0.376 0.333 616 occupations: 617 0.995 0.001 0.001 0.000 0.002 618 0.001 1.001 0.000 0.001 0.000 619 0.001 0.000 1.001 -0.001 0.000 620 0.000 0.001 -0.001 0.995 0.000 621 0.002 0.000 0.000 0.000 1.001 622 spin 2 623 eigenvalues: 624 0.102 0.102 0.293 0.293 0.984 625 eigenvectors: 626 0.004 0.005 0.076 0.916 0.000 627 0.058 0.603 0.003 0.003 0.333 628 0.629 0.032 0.005 0.000 0.333 629 0.005 0.004 0.916 0.076 0.000 630 0.305 0.356 0.000 0.005 0.333 631 occupations: 632 0.291 0.007 0.007 0.000 0.014 633 0.007 0.397 0.293 0.012 -0.293 634 0.007 0.293 0.397 -0.012 -0.293 635 0.000 0.012 -0.012 0.291 0.000 636 0.014 -0.293 -0.293 0.000 0.397 637atomic mag. moment = 3.218761 638atom 4 Tr[ns(na)] (up, down, total) = 1.77368 4.99244 6.76613 639 spin 1 640 eigenvalues: 641 0.102 0.102 0.293 0.293 0.984 642 eigenvectors: 643 0.003 0.005 0.172 0.820 0.000 644 0.105 0.556 0.002 0.004 0.333 645 0.653 0.008 0.006 0.000 0.333 646 0.005 0.003 0.820 0.172 0.000 647 0.234 0.427 0.001 0.005 0.333 648 occupations: 649 0.291 0.007 0.007 0.000 0.014 650 0.007 0.397 0.293 0.012 -0.293 651 0.007 0.293 0.397 -0.012 -0.293 652 0.000 0.012 -0.012 0.291 0.000 653 0.014 -0.293 -0.293 0.000 0.397 654 spin 2 655 eigenvalues: 656 0.994 0.994 1.001 1.001 1.002 657 eigenvectors: 658 0.314 0.596 0.036 0.054 0.000 659 0.010 0.050 0.591 0.016 0.333 660 0.060 0.001 0.076 0.530 0.333 661 0.596 0.314 0.054 0.036 0.000 662 0.021 0.040 0.242 0.364 0.333 663 occupations: 664 0.995 0.001 0.001 0.000 0.002 665 0.001 1.001 0.000 0.001 0.000 666 0.001 0.000 1.001 -0.001 0.000 667 0.000 0.001 -0.001 0.995 0.000 668 0.002 0.000 0.000 0.000 1.001 669atomic mag. moment = -3.218759 670N of occupied +U levels = 13.5322480 671 --- exit write_ns --- 672 673 ------ SPIN UP ------------ 674 675 676 k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): 677 678 -8.7189 -7.4684 1.4534 3.6646 3.6646 5.4889 5.4889 6.8731 679 7.8278 7.8798 7.8798 8.4594 8.4594 9.8913 11.5962 12.5856 680 12.5856 13.4540 13.4540 15.5162 681 682 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): 683 684 -8.0112 -7.3313 2.4596 3.6248 4.1630 4.2251 5.5879 5.6548 685 6.2711 6.5391 7.3465 8.7893 9.2127 9.4779 12.5138 12.7481 686 13.3321 13.6647 17.3707 17.6640 687 688 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): 689 690 -7.8311 -7.4839 1.8596 4.1299 4.1639 4.2153 5.6545 5.6827 691 6.6619 6.6847 7.2423 8.6729 8.8893 9.7813 12.5717 12.8514 692 13.7787 13.8675 15.3276 16.6999 693 694 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): 695 696 -8.2028 -8.1498 3.4507 3.7652 3.7652 4.2978 5.5347 5.5347 697 6.9738 6.9738 7.8690 9.4386 9.4386 9.5130 12.5344 12.5344 698 13.1769 13.1769 14.1102 14.3870 699 700 ------ SPIN DOWN ---------- 701 702 703 k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): 704 705 -8.7189 -7.4684 1.4534 3.6646 3.6646 5.4889 5.4889 6.8731 706 7.8278 7.8798 7.8798 8.4594 8.4594 9.8913 11.5962 12.5856 707 12.5856 13.4540 13.4540 15.5162 708 709 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): 710 711 -8.0112 -7.3313 2.4596 3.6248 4.1630 4.2251 5.5879 5.6548 712 6.2711 6.5391 7.3465 8.7893 9.2127 9.4779 12.5138 12.7481 713 13.3321 13.6647 17.3707 17.6640 714 715 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): 716 717 -7.8311 -7.4839 1.8596 4.1298 4.1639 4.2153 5.6545 5.6827 718 6.6619 6.6847 7.2423 8.6729 8.8893 9.7813 12.5717 12.8514 719 13.7787 13.8675 15.3276 16.6999 720 721 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): 722 723 -8.2028 -8.1498 3.4507 3.7652 3.7652 4.2978 5.5346 5.5346 724 6.9739 6.9739 7.8690 9.4386 9.4386 9.5130 12.5344 12.5344 725 13.1769 13.1769 14.1102 14.3870 726 727 the Fermi energy is 10.7836 ev 728 729! total energy = -174.53741691 Ry 730 Harris-Foulkes estimate = -174.53741636 Ry 731 estimated scf accuracy < 5.4E-09 Ry 732 733 The total energy is the sum of the following terms: 734 735 one-electron contribution = 0.54002505 Ry 736 hartree contribution = 28.09159804 Ry 737 xc contribution = -65.85591995 Ry 738 ewald contribution = -137.50929535 Ry 739 Hubbard energy = 0.19617530 Ry 740 smearing contrib. (-TS) = 0.00000000 Ry 741 742 total magnetization = 0.00 Bohr mag/cell 743 absolute magnetization = 7.31 Bohr mag/cell 744 745 convergence has been achieved in 11 iterations 746 747 Writing output data file pwscf.save 748 749 init_run : 4.06s CPU 4.08s WALL ( 1 calls) 750 electrons : 12.58s CPU 12.66s WALL ( 1 calls) 751 752 Called by init_run: 753 wfcinit : 0.24s CPU 0.25s WALL ( 1 calls) 754 potinit : 0.09s CPU 0.09s WALL ( 1 calls) 755 756 Called by electrons: 757 c_bands : 6.43s CPU 6.45s WALL ( 11 calls) 758 sum_band : 3.75s CPU 3.79s WALL ( 11 calls) 759 v_of_rho : 0.50s CPU 0.51s WALL ( 12 calls) 760 newd : 1.65s CPU 1.68s WALL ( 12 calls) 761 mix_rho : 0.18s CPU 0.19s WALL ( 11 calls) 762 763 Called by c_bands: 764 init_us_2 : 0.18s CPU 0.21s WALL ( 192 calls) 765 cegterg : 6.06s CPU 6.07s WALL ( 88 calls) 766 767 Called by *egterg: 768 h_psi : 4.99s CPU 5.03s WALL ( 324 calls) 769 s_psi : 0.21s CPU 0.18s WALL ( 332 calls) 770 g_psi : 0.11s CPU 0.08s WALL ( 228 calls) 771 cdiaghg : 0.38s CPU 0.34s WALL ( 316 calls) 772 773 Called by h_psi: 774 add_vuspsi : 0.15s CPU 0.20s WALL ( 324 calls) 775 vhpsi : 0.12s CPU 0.13s WALL ( 324 calls) 776 777 General routines 778 calbec : 0.44s CPU 0.41s WALL ( 832 calls) 779 fft : 0.41s CPU 0.42s WALL ( 194 calls) 780 ffts : 0.02s CPU 0.03s WALL ( 46 calls) 781 fftw : 3.97s CPU 3.89s WALL ( 10332 calls) 782 interpolate : 0.19s CPU 0.19s WALL ( 46 calls) 783 davcio : 0.00s CPU 0.00s WALL ( 24 calls) 784 785 Hubbard U routines 786 new_ns : 0.05s CPU 0.05s WALL ( 11 calls) 787 vhpsi : 0.12s CPU 0.13s WALL ( 324 calls) 788 789 PWSCF : 16.77s CPU 16.88s WALL 790 791 792 This run was terminated on: 12:46:52 21Apr2013 793 794=------------------------------------------------------------------------------= 795 JOB DONE. 796=------------------------------------------------------------------------------= 797