1 2 Program PW4GWW v.4.3.2 starts on 16Sep2011 at 15:41:11 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 Parallel version (MPI), running on 2 processors 12 R & G space division: proc/pool = 2 13 14 Info: using nr1, nr2, nr3 values from input 15 16 Info: using nr1s, nr2s, nr3s values from input 17 18 IMPORTANT: XC functional enforced from input : 19 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) 20 EXX-fraction = 0.00 21 Any further DFT definition will be discarded 22 Please, verify this is what you really want 23 24 ATT1.1.1 25 ATT1.1.2 26 ATT1.1.3 27 ATT1.1.4 28 ATT1.1.5 29 ATT1.1.6 30 31 Parallelization info 32 -------------------- 33 sticks: dense smooth PW G-vecs: dense smooth PW 34 Min 247 247 60 4191 4191 508 35 Max 250 250 61 4194 4194 513 36 Sum 497 497 121 8385 8385 1021 37 Tot 249 249 61 38 39 40 IMPORTANT: XC functional enforced from input : 41 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) 42 EXX-fraction = 0.00 43 Any further DFT definition will be discarded 44 Please, verify this is what you really want 45 46 EXX fraction changed: 0.00 47 EXX Screening parameter changed: 0.0000000 48 nkstot= 1 49 after first init 50 after g stuff 51 after wfc waves 52 after davcio 53 54 55 bravais-lattice index = 8 56 lattice parameter (alat) = 10.2600 a.u. 57 unit-cell volume = 1080.0456 (a.u.)^3 58 number of atoms/cell = 8 59 number of atomic types = 1 60 number of electrons = 32.00 61 number of Kohn-Sham states= 32 62 kinetic-energy cutoff = 15.0000 Ry 63 charge density cutoff = 60.0000 Ry 64 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) 65 EXX-fraction = 0.00 66 67 celldm(1)= 10.260000 celldm(2)= 1.000000 celldm(3)= 1.000000 68 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 69 70 crystal axes: (cart. coord. in units of alat) 71 a(1) = ( 1.000000 0.000000 0.000000 ) 72 a(2) = ( 0.000000 1.000000 0.000000 ) 73 a(3) = ( 0.000000 0.000000 1.000000 ) 74 75 reciprocal axes: (cart. coord. in units 2 pi/alat) 76 b(1) = ( 1.000000 0.000000 0.000000 ) 77 b(2) = ( 0.000000 1.000000 0.000000 ) 78 b(3) = ( 0.000000 0.000000 1.000000 ) 79 80 81 PseudoPot. # 1 for Si read from file: 82 ./Si.pz-vbc.UPF 83 MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 84 Pseudo is Norm-conserving, Zval = 4.0 85 Generated by new atomic code, or converted to UPF format 86 Using radial grid of 431 points, 2 beta functions with: 87 l(1) = 0 88 l(2) = 1 89 90 atomic species valence mass pseudopotential 91 Si 4.00 1.00000 Si( 1.00) 92 93 No symmetry found 94 95 96 97 Cartesian axes 98 99 site n. atom positions (alat units) 100 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 101 2 Si tau( 2) = ( 0.5000000 0.5000000 0.0000000 ) 102 3 Si tau( 3) = ( 0.0000000 0.5000000 0.5000000 ) 103 4 Si tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 104 5 Si tau( 5) = ( 0.2500000 0.2500000 0.2500000 ) 105 6 Si tau( 6) = ( 0.7500000 0.7500000 0.2500000 ) 106 7 Si tau( 7) = ( 0.7500000 0.2500000 0.7500000 ) 107 8 Si tau( 8) = ( 0.2500000 0.7500000 0.7500000 ) 108 109 number of k points= 1 110 cart. coord. in units 2pi/alat 111 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 112 113 Dense grid: 4193 G-vectors FFT dimensions: ( 25, 25, 25) 114 115 k = 0.0000 0.0000 0.0000 band energies (ev): 116 117 -5.8356 -1.6936 -1.6936 -1.6935 -1.6935 -1.6935 -1.6935 3.2044 118 3.2044 3.2044 3.2044 3.2044 3.2044 6.0789 6.0789 6.0789 119 6.7558 6.7558 6.7558 6.7558 6.7558 6.7558 8.6434 8.6434 120 8.6434 9.3574 13.7717 13.9854 13.9854 16.1090 16.1090 16.1090 121 122 highest occupied, lowest unoccupied level (ev): 6.0789 6.7558 123 MAX_NGM: 257 2096 124 BG1 1. 0. 0. 125 BG2 0. 1. 0. 126 BG3 0. 0. 1. 127 KS energy: 1 -5.8356033220326715 128 KS energy: 2 -1.6935558290694306 129 KS energy: 3 -1.6935558290694286 130 KS energy: 4 -1.6935489410967548 131 KS energy: 5 -1.693548941096752 132 KS energy: 6 -1.6935489410967537 133 KS energy: 7 -1.6935357123402044 134 KS energy: 8 3.2044284987117218 135 KS energy: 9 3.2044284987117164 136 KS energy: 10 3.2044284987117204 137 KS energy: 11 3.2044411658343046 138 KS energy: 12 3.2044411658343073 139 KS energy: 13 3.2044411658343046 140 KS energy: 14 6.078888770939703 141 KS energy: 15 6.078888770939716 142 KS energy: 16 6.078888770939716 143 KS energy: 17 6.755825924332917 144 KS energy: 18 6.755825924332914 145 KS energy: 19 6.755828472912578 146 KS energy: 20 6.755828472912574 147 KS energy: 21 6.755828472912568 148 KS energy: 22 6.7558347917461745 149 KS energy: 23 8.643435545841141 150 KS energy: 24 8.643435545841163 151 KS energy: 25 8.643435545841164 152 KS energy: 26 9.357414965881647 153 KS energy: 27 13.771672441221629 154 KS energy: 28 13.98535828161839 155 KS energy: 29 13.985358281618696 156 KS energy: 30 16.10896393535077 157 KS energy: 31 16.108963940160056 158 KS energy: 32 16.1090118777345 159 Routine energies_xc : 1 -10.44850385724432 160 Routine energies_xc : 2 -10.7978145091816 161 Routine energies_xc : 3 -10.797814508327225 162 Routine energies_xc : 4 -10.797813202735759 163 Routine energies_xc : 5 -10.797813203772943 164 Routine energies_xc : 6 -10.79781319856813 165 Routine energies_xc : 7 -10.797809440063968 166 Routine energies_xc : 8 -10.566367456762904 167 Routine energies_xc : 9 -10.566367462660569 168 Routine energies_xc : 10 -10.566367456545704 169 Routine energies_xc : 11 -10.566345478009856 170 Routine energies_xc : 12 -10.566345479947683 171 Routine energies_xc : 13 -10.566345479801747 172 Routine energies_xc : 14 -11.24626496686803 173 Routine energies_xc : 15 -11.246264968642874 174 Routine energies_xc : 16 -11.246264968020183 175 Routine energies_xc : 17 -9.111130764831543 176 Routine energies_xc : 18 -9.11113076519486 177 Routine energies_xc : 19 -9.111128308372855 178 Routine energies_xc : 20 -9.111128308312988 179 Routine energies_xc : 21 -9.111128309149066 180 Routine energies_xc : 22 -9.111122187458214 181 Routine energies_xc : 23 -10.049130233469361 182 Routine energies_xc : 24 -10.049130232376065 183 Routine energies_xc : 25 -10.049130232987487 184 Routine energies_xc : 26 -10.838011907482208 185 Routine energies_xc : 27 -8.086536671857779 186 Routine energies_xc : 28 -10.06350145738799 187 Routine energies_xc : 29 -10.063501459121285 188 Routine energies_xc : 30 -10.549616226735079 189 Routine energies_xc : 31 -10.549616194856629 190 Routine energies_xc : 32 -10.549555740044946 191 Routine energies_h : 1 3.235720382037882 192 Routine energies_h : 2 4.186704075955013 193 Routine energies_h : 3 4.18670407319588 194 Routine energies_h : 4 4.186706320825397 195 Routine energies_h : 5 4.186706322786992 196 Routine energies_h : 6 4.186706312702618 197 Routine energies_h : 7 4.1867085366084895 198 Routine energies_h : 8 3.491464472844262 199 Routine energies_h : 9 3.4914644877893473 200 Routine energies_h : 10 3.4914644723243833 201 Routine energies_h : 11 3.4914484144041618 202 Routine energies_h : 12 3.491448419285038 203 Routine energies_h : 13 3.4914484189288824 204 Routine energies_h : 14 5.263374843475083 205 Routine energies_h : 15 5.263374847259217 206 Routine energies_h : 16 5.26337484888803 207 Routine energies_h : 17 -0.17655865048358635 208 Routine energies_h : 18 -0.1765586496329225 209 Routine energies_h : 19 -0.17656109155127972 210 Routine energies_h : 20 -0.1765610921393172 211 Routine energies_h : 21 -0.1765610896590573 212 Routine energies_h : 22 -0.17656755742229077 213 Routine energies_h : 23 2.2113987104484614 214 Routine energies_h : 24 2.2113987073613273 215 Routine energies_h : 25 2.211398709287317 216 Routine energies_h : 26 4.9504082856646985 217 Routine energies_h : 27 -2.5210012342390145 218 Routine energies_h : 28 2.0860140358629624 219 Routine energies_h : 29 2.086014040231119 220 Routine energies_h : 30 3.7752618740087365 221 Routine energies_h : 31 3.7752618049992956 222 Routine energies_h : 32 3.775229684682949 223stop_clock: clock # 12 for h_psi not running 224 Transform to real wfcs 225 MATRIX BIG1 226 NRS 25 25 25 227 NRXS 25 25 25 228 Calculate grid 229 MATRIX BIG2 230 MATRIX IIW 1 231 MATRIX JJW 1 232 Calculate US 233 Out of matrix_wannier_gamma_big 234 LOCALIZING WANNIER FUNCTIONS: 24.81538497893445 235 Spread 174.05691050008613 24.81538497893445 32 16 236 Spread 268.99207233149474 174.05691050008613 32 16 237 Spread 295.2878829540973 268.99207233149474 32 16 238 Spread 295.7508574649272 295.2878829540973 32 16 239 Spread 295.75284395478855 295.7508574649272 32 16 240 Spread 295.7528496113602 295.75284395478855 32 16 241 Spread 295.7528496254997 295.7528496113602 32 16 242 Spread 295.75284962552126 295.7528496254997 32 16 243 Center Wannier: 8.977495767232838 6.4124994284654475 6.4124994284654475 244 Center Wannier: 6.412499429907659 6.4124994311053864 6.4124994311053864 245 Center Wannier: 1.2824965413775125 1.282496535806233 1.282496535806233 246 Center Wannier: 8.977503464016207 1.2824965390045142 1.2824965390045142 247 Center Wannier: 3.8475005692369324 6.412499429416136 6.412499429416136 248 Center Wannier: 1.2825042253244352 3.8475005704944425 3.8475005704944425 249 Center Wannier: 6.4124994298070925 8.977495771775075 8.977495771775075 250 Center Wannier: 8.97750346252367 8.97750346250972 8.97750346250972 251 Center Wannier: 6.412499426601353 3.8475005699364444 3.8475005699364444 252 Center Wannier: 1.2825042312349062 6.41249943605621 6.41249943605621 253 Center Wannier: 8.977495775296301 3.8475005697118165 3.8475005697118165 254 Center Wannier: 3.84750056980773 1.2825042305117622 1.2825042305117622 255 Center Wannier: 3.847500569944101 8.977495767979606 8.977495767979606 256 Center Wannier: 6.412499434256051 1.2825042290336968 1.2825042290336968 257 Center Wannier: 1.2824965381366529 8.977503465128347 8.977503465128347 258 Center Wannier: 3.8475005673763114 3.847500568373926 3.847500568373926 259 USE RESTART: 1 260 Call initialize_fft_custom 261 ATT1 262 ATT2 263 ATT1.0 264 ATT1.1 265 ATT1.2 266 ATT1.3 267 ATT1.1.1 268 ATT1.1.2 269 ATT1.1.3 270 ATT1.1.4 271 ATT1.1.5 272 ATT1.1.6 273 ATT1.3.1 274 ATT1.5 275 ATT1.6 276 277 Planes per process (custom) : nr3t = 15 npp = 8 ncplane = 225 278 279 Proc/ planes cols G 280 281 1 8 61 513 282 2 7 60 508 283 tot 15 121 1021 284 285 ATT3 286 ATT4 287 Number of projected orthonormalized plane waves: 81 288 FK state: 1 1800 257 81 289 FK GS 81 290 FK state: 2 1800 257 81 291 FK GS 81 292 FK state: 3 1800 257 81 293 FK GS 81 294 FK state: 4 1800 257 81 295 FK GS 79 296 FK state: 5 1800 257 81 297 FK GS 66 298 FK state: 6 1800 257 81 299 FK GS 44 300 FK state: 7 1800 257 81 301 FK GS 35 302 FK state: 8 1800 257 81 303 FK GS 10 304 FK state: 9 1800 257 81 305 FK GS 16 306 FK state: 10 1800 257 81 307 FK GS 16 308 FK state: 11 1800 257 81 309 FK GS 11 310 FK state: 12 1800 257 81 311 FK GS 12 312 FK state: 13 1800 257 81 313 FK GS 16 314 FK state: 14 1800 257 81 315 FK GS 8 316 FK state: 15 1800 257 81 317 FK GS 5 318 FK state: 16 1800 257 81 319 FK GS 4 320 Calculate FK matrix 321 ATT1 565 322 ATT2 565 323 ATT3 565 324 ATT4 565 325 ATT5 565 326 POLARIZABILITY eigen: 1 4.598927035682637 327 POLARIZABILITY eigen: 2 4.5995982107520526 328 POLARIZABILITY eigen: 3 4.695003658671135 329 POLARIZABILITY eigen: 4 4.885952814853772 330 POLARIZABILITY eigen: 5 4.8879374225240095 331 POLARIZABILITY eigen: 6 5.193870019099938 332 POLARIZABILITY eigen: 7 5.195567217701443 333 POLARIZABILITY eigen: 8 5.197019276691524 334 POLARIZABILITY eigen: 9 5.197815418288458 335 POLARIZABILITY eigen: 10 5.19830921851353 336 POLARIZABILITY eigen: 11 5.19853502166394 337 POLARIZABILITY eigen: 12 5.704967980995052 338 POLARIZABILITY eigen: 13 5.728988746177183 339 POLARIZABILITY eigen: 14 5.730544029796606 340 POLARIZABILITY eigen: 15 5.731558061004314 341 POLARIZABILITY eigen: 16 5.731945167889938 342 POLARIZABILITY eigen: 17 5.733304791856477 343 POLARIZABILITY eigen: 18 5.733497081573247 344 POLARIZABILITY eigen: 19 5.8281381582586285 345 POLARIZABILITY eigen: 20 5.833952059197756 346 POLARIZABILITY eigen: 21 5.83608324746853 347 POLARIZABILITY eigen: 22 5.838728798384911 348 POLARIZABILITY eigen: 23 5.839088597167535 349 POLARIZABILITY eigen: 24 5.840478509887464 350 POLARIZABILITY eigen: 25 5.960888163310795 351 POLARIZABILITY eigen: 26 5.9638169689781115 352 POLARIZABILITY eigen: 27 5.966403691268347 353 POLARIZABILITY eigen: 28 5.967610906968966 354 POLARIZABILITY eigen: 29 5.9697791238653615 355 POLARIZABILITY eigen: 30 5.971153906734182 356 POLARIZABILITY eigen: 31 6.147793675046685 357 POLARIZABILITY eigen: 32 6.150136384911021 358 POLARIZABILITY eigen: 33 6.152092069233019 359 POLARIZABILITY eigen: 34 6.292902961472278 360 POLARIZABILITY eigen: 35 6.295148768242601 361 POLARIZABILITY eigen: 36 6.29867316363637 362 POLARIZABILITY eigen: 37 6.854196987525375 363 POLARIZABILITY eigen: 38 6.858636651757742 364 POLARIZABILITY eigen: 39 6.86000219635342 365 POLARIZABILITY eigen: 40 6.8634599774065705 366 POLARIZABILITY eigen: 41 6.863776449269174 367 POLARIZABILITY eigen: 42 6.865821367175406 368 POLARIZABILITY eigen: 43 7.05144470537306 369 POLARIZABILITY eigen: 44 7.0532768118136255 370 POLARIZABILITY eigen: 45 7.0545629421216836 371 POLARIZABILITY eigen: 46 7.3765273822594075 372 POLARIZABILITY eigen: 47 7.382008798329148 373 POLARIZABILITY eigen: 48 7.384318267840873 374 POLARIZABILITY eigen: 49 8.561905310019913 375 POLARIZABILITY eigen: 50 8.564197662580266 376 POLARIZABILITY eigen: 51 8.567194511905935 377 POLARIZABILITY eigen: 52 8.567978829675294 378 POLARIZABILITY eigen: 53 8.57240085403517 379 POLARIZABILITY eigen: 54 8.574531775035148 380 POLARIZABILITY eigen: 55 9.026151706664617 381 POLARIZABILITY eigen: 56 9.028839718776045 382 POLARIZABILITY eigen: 57 9.5778551618052 383 POLARIZABILITY eigen: 58 9.582093542077512 384 POLARIZABILITY eigen: 59 9.586132456993226 385 POLARIZABILITY eigen: 60 9.586734641336037 386 POLARIZABILITY eigen: 61 9.588359345639429 387 POLARIZABILITY eigen: 62 9.589299615917863 388 POLARIZABILITY eigen: 63 9.781240236356705 389 POLARIZABILITY eigen: 64 9.78533200697731 390 POLARIZABILITY eigen: 65 9.786378540637827 391 POLARIZABILITY eigen: 66 9.787323976214893 392 POLARIZABILITY eigen: 67 9.78997763821889 393 POLARIZABILITY eigen: 68 9.79191457291357 394 POLARIZABILITY eigen: 69 9.901639518511129 395 POLARIZABILITY eigen: 70 9.902111460633332 396 POLARIZABILITY eigen: 71 9.905898379860695 397 POLARIZABILITY eigen: 72 9.907872476816394 398 POLARIZABILITY eigen: 73 9.908609580618734 399 POLARIZABILITY eigen: 74 9.90919915675229 400 POLARIZABILITY eigen: 75 10.97112698757299 401 POLARIZABILITY eigen: 76 10.97299005675417 402 POLARIZABILITY eigen: 77 10.97532263356922 403 POLARIZABILITY eigen: 78 11.338482846124371 404 POLARIZABILITY eigen: 79 11.340983036589499 405 POLARIZABILITY eigen: 80 11.34375021314846 406 POLARIZABILITY eigen: 81 11.344702626817377 407 POLARIZABILITY eigen: 82 11.345362018730857 408 POLARIZABILITY eigen: 83 11.346897774151522 409 POLARIZABILITY eigen: 84 11.417646619666385 410 POLARIZABILITY eigen: 85 11.422071247011395 411 POLARIZABILITY eigen: 86 11.424269340134522 412 POLARIZABILITY eigen: 87 11.425284132482975 413 POLARIZABILITY eigen: 88 11.427148625171654 414 POLARIZABILITY eigen: 89 11.428748455860376 415 POLARIZABILITY eigen: 90 11.55848085161836 416 POLARIZABILITY eigen: 91 11.56406907723224 417 POLARIZABILITY eigen: 92 11.565444981476354 418 POLARIZABILITY eigen: 93 12.74207432267292 419 POLARIZABILITY eigen: 94 12.743316248715523 420 POLARIZABILITY eigen: 95 12.746483157800068 421 POLARIZABILITY eigen: 96 12.749832543115009 422 POLARIZABILITY eigen: 97 12.75092000987885 423 POLARIZABILITY eigen: 98 12.752438073134908 424 POLARIZABILITY eigen: 99 14.075608511079277 425 POLARIZABILITY eigen: 100 14.700259962320565 426 NGM MAX: 257 2096 427 Routine wannier_uterms : start 428 NGM MAX: 257 2096 429 uterms iiw 1 430 uterms jjw 1 431 USE RESTART: 1 LANCZOS RESTART:0 432 Routine pola_basis_lanczos 433 ATT1 434 ATT2 435 ATT1.0 436 ATT1.1 437 ATT1.2 438 ATT1.3 439 ATT1.1.1 440 ATT1.1.2 441 ATT1.1.3 442 ATT1.1.4 443 ATT1.1.5 444 ATT1.1.6 445 ATT1.3.1 446 ATT1.5 447 ATT1.6 448 449 Planes per process (custom) : nr3t = 15 npp = 8 ncplane = 225 450 451 Proc/ planes cols G 452 453 1 8 61 513 454 2 7 60 508 455 tot 15 121 1021 456 457 ATT3 458 ATT4 459 pola_basis update merge-split 1 1 460 pola_basis update merge-split 2 1 461 pola_basis update merge-split 3 3 462 pola_basis update merge-split 4 3 463 pola_basis update merge-split 5 5 464 pola_basis update merge-split 6 5 465 pola_basis update merge-split 7 7 466 pola_basis update merge-split 8 7 467 pola_basis update merge-split 9 9 468 pola_basis update merge-split 10 9 469 pola_basis update merge-split 11 11 470 pola_basis update merge-split 12 11 471 pola_basis update merge-split 13 13 472 pola_basis update merge-split 14 13 473 pola_basis update merge-split 15 15 474 pola_basis update merge-split 16 15 475 USE RESTART: 1 LANCZOS_RESTART:1 476 EIGEN: 1 4.1760230431089274E-53 477 EIGEN: 101 486.6384417643854 478 orthonormalize_two_manifolds: basis dimension: 43 479 EIGEN: 1 -6.529409536497316E-55 480 EIGEN: 101 497.4334737618588 481 orthonormalize_two_manifolds: basis dimension: 62 482 EIGEN: 1 -4.459507139811527E-59 483 EIGEN: 101 489.64342563001173 484 orthonormalize_two_manifolds: basis dimension: 80 485 EIGEN: 1 -1.6947984362944375E-53 486 EIGEN: 101 479.03580884134254 487 orthonormalize_two_manifolds: basis dimension: 99 488 EIGEN: 1 3.421734181794452E-60 489 EIGEN: 101 476.2206199521778 490 orthonormalize_two_manifolds: basis dimension: 116 491 EIGEN: 1 1.0148165707690771E-56 492 EIGEN: 101 463.09325503989703 493 orthonormalize_two_manifolds: basis dimension: 133 494 EIGEN: 1 -9.627077191019179E-58 495 EIGEN: 101 425.95081139271423 496 orthonormalize_two_manifolds: basis dimension: 146 497 EIGEN: 1 3.178417267694947E-58 498 EIGEN: 101 449.49817695514616 499 orthonormalize_two_manifolds: basis dimension: 161 500 EIGEN: 1 8.130744265311063E-56 501 EIGEN: 101 427.7989453084153 502 orthonormalize_two_manifolds: basis dimension: 176 503 EIGEN: 1 3.94686406344037E-56 504 EIGEN: 101 413.04448920390826 505 orthonormalize_two_manifolds: basis dimension: 188 506 EIGEN: 1 -6.561279844676379E-56 507 EIGEN: 101 422.4578537606161 508 orthonormalize_two_manifolds: basis dimension: 203 509 EIGEN: 1 2.0670265669316944E-53 510 EIGEN: 101 420.7951830838149 511 orthonormalize_two_manifolds: basis dimension: 217 512 EIGEN: 1 -1.6344036529359043E-55 513 EIGEN: 101 360.40843455499913 514 orthonormalize_two_manifolds: basis dimension: 228 515 EIGEN: 1 3.2575472392282437E-55 516 EIGEN: 101 348.06405157703165 517 orthonormalize_two_manifolds: basis dimension: 238 518 EIGEN: 1 8.041799587555183E-53 519 EIGEN: 101 358.04357300032245 520 orthonormalize_two_manifolds: basis dimension: 247 521 lanczos_state: 1 1 522 lanczos_state: 1 1 523 USE RESTART: 1 LANCZOS_RESTART:2 524 Routine self_basis_lanczos 525 ATT1 526 ATT2 527 ATT1.0 528 ATT1.1 529 ATT1.2 530 ATT1.3 531 ATT1.1.1 532 ATT1.1.2 533 ATT1.1.3 534 ATT1.1.4 535 ATT1.1.5 536 ATT1.1.6 537 ATT1.3.1 538 ATT1.5 539 ATT1.6 540 541 Planes per process (custom) : nr3t = 15 npp = 8 ncplane = 225 542 543 Proc/ planes cols G 544 545 1 8 61 513 546 2 7 60 508 547 tot 15 121 1021 548 549 ATT3 550 ATT4 551 do merge split 1 1 552 do merge split 2 1 553 do merge split 3 3 554 do merge split 4 3 555 do merge split 5 5 556 do merge split 6 5 557 do merge split 7 7 558 do merge split 8 7 559 do merge split 9 9 560 do merge split 10 9 561 do merge split 11 11 562 do merge split 12 11 563 do merge split 13 13 564 do merge split 14 13 565 do merge split 15 15 566 do merge split 16 15 567 do merge split 17 17 568 do merge split 18 17 569 do merge split 19 19 570 do merge split 20 19 571 do merge split 21 21 572 do merge split 22 21 573 do merge split 23 23 574 do merge split 24 23 575 do merge split 25 25 576 do merge split 26 25 577 do merge split 27 27 578 do merge split 28 27 579 do merge split 29 29 580 do merge split 30 29 581 do merge split 31 31 582 do merge split 32 31 583 USE RESTART: 1 LANCZOS_RESTART:3 584 EIGEN: 1 1.9601764656701396E-12 585 EIGEN: 101 0.0009083523836608671 586 orthonormalize_two_manifolds: basis dimension: 115 587 EIGEN: 1 1.3108293524070122E-12 588 EIGEN: 101 0.00048765439888847457 589 orthonormalize_two_manifolds: basis dimension: 128 590 EIGEN: 1 1.0829590662010292E-11 591 EIGEN: 101 0.0005178965599654347 592 orthonormalize_two_manifolds: basis dimension: 139 593 EIGEN: 1 5.681297602950374E-12 594 EIGEN: 101 0.0004764615579743083 595 orthonormalize_two_manifolds: basis dimension: 149 596 EIGEN: 1 1.2352048861888178E-12 597 EIGEN: 101 0.0003575025162049515 598 orthonormalize_two_manifolds: basis dimension: 158 599 EIGEN: 1 1.5018596453406526E-11 600 EIGEN: 101 0.00040999419770178626 601 orthonormalize_two_manifolds: basis dimension: 167 602 EIGEN: 1 4.3227513667577976E-11 603 EIGEN: 101 0.00048706090066602585 604 orthonormalize_two_manifolds: basis dimension: 181 605 EIGEN: 1 1.4064309111433243E-11 606 EIGEN: 101 0.00023618003462611497 607 orthonormalize_two_manifolds: basis dimension: 192 608 EIGEN: 1 3.460131501385882E-11 609 EIGEN: 101 0.00032951347626564305 610 orthonormalize_two_manifolds: basis dimension: 202 611 EIGEN: 1 8.560895134782505E-13 612 EIGEN: 101 0.0002538424368126868 613 orthonormalize_two_manifolds: basis dimension: 212 614 EIGEN: 1 1.2013888662346402E-12 615 EIGEN: 101 0.00025037287757776123 616 orthonormalize_two_manifolds: basis dimension: 220 617 EIGEN: 1 1.2688292821347168E-13 618 EIGEN: 101 0.00028773512574212516 619 orthonormalize_two_manifolds: basis dimension: 227 620 EIGEN: 1 3.639561379607801E-11 621 EIGEN: 101 0.00016519208643878466 622 orthonormalize_two_manifolds: basis dimension: 237 623 EIGEN: 1 1.4413061705526092E-11 624 EIGEN: 101 0.00013718285022918563 625 orthonormalize_two_manifolds: basis dimension: 246 626 EIGEN: 1 1.7014489357100586E-11 627 EIGEN: 101 0.000128487290753381 628 orthonormalize_two_manifolds: basis dimension: 254 629 EIGEN: 1 2.2323469285271722E-11 630 EIGEN: 101 0.000344942008911294 631 orthonormalize_two_manifolds: basis dimension: 264 632 EIGEN: 1 2.0277794921930836E-11 633 EIGEN: 101 0.0003042124749004351 634 orthonormalize_two_manifolds: basis dimension: 273 635 EIGEN: 1 2.2682199720222733E-11 636 EIGEN: 101 0.0002999251212921174 637 orthonormalize_two_manifolds: basis dimension: 280 638 EIGEN: 1 2.550324435611147E-11 639 EIGEN: 101 0.00027306348251554703 640 orthonormalize_two_manifolds: basis dimension: 287 641 EIGEN: 1 2.7730399386156934E-11 642 EIGEN: 101 0.00018514414120643195 643 orthonormalize_two_manifolds: basis dimension: 294 644 EIGEN: 1 9.3646351898692E-12 645 EIGEN: 101 0.00027262504722785647 646 orthonormalize_two_manifolds: basis dimension: 300 647 EIGEN: 1 1.694636620166525E-11 648 EIGEN: 101 0.0000485264834234616 649 orthonormalize_two_manifolds: basis dimension: 307 650 EIGEN: 1 2.172264404350237E-11 651 EIGEN: 101 0.000040478948394456285 652 orthonormalize_two_manifolds: basis dimension: 314 653 EIGEN: 1 2.3221610739910574E-11 654 EIGEN: 101 0.00003477459078842925 655 orthonormalize_two_manifolds: basis dimension: 321 656 EIGEN: 1 2.9707618831690874E-11 657 EIGEN: 101 0.00005847758696829841 658 orthonormalize_two_manifolds: basis dimension: 326 659 EIGEN: 1 1.1080269382136433E-11 660 EIGEN: 101 0.00010782001706659717 661 orthonormalize_two_manifolds: basis dimension: 327 662 EIGEN: 1 3.814483200230681E-11 663 EIGEN: 101 0.0001400692027009194 664 orthonormalize_two_manifolds: basis dimension: 340 665 EIGEN: 1 4.144455547036106E-11 666 EIGEN: 101 0.00018209418407802091 667 orthonormalize_two_manifolds: basis dimension: 351 668 EIGEN: 1 4.0801469468458804E-11 669 EIGEN: 101 0.0000429608136264815 670 orthonormalize_two_manifolds: basis dimension: 364 671 EIGEN: 1 9.051924107753462E-12 672 EIGEN: 101 0.0000454516772814007 673 orthonormalize_two_manifolds: basis dimension: 374 674 EIGEN: 1 9.203256437334678E-13 675 EIGEN: 101 0.000034199177563164736 676 orthonormalize_two_manifolds: basis dimension: 386 677 lanczos_state: 1 1 678 lanczos_state: 1 1 679 Total number of s vectors: 386 680 USE RESTART: 4 LANCZOS_RESTART /=3 681 Routine calculate_wing 682 ATT0.1 683 ATT0.2 684 ATT1 685 ATT2 686 ATT3 687 ATT4 688 Exchange energy 1 1 -1.230314563392938 689 Exchange energy 2 1 -1.1454168546714825 690 Exchange energy 3 1 -1.1454168549498094 691 Exchange energy 4 1 -1.1454169770688887 692 Exchange energy 5 1 -1.1454169781119585 693 Exchange energy 6 1 -1.1454169766754199 694 Exchange energy 7 1 -1.1454173993994863 695 Exchange energy 8 1 -1.0039892559925037 696 Exchange energy 9 1 -1.0039892569349038 697 Exchange energy 10 1 -1.0039892562855113 698 Exchange energy 11 1 -1.0039875074298426 699 Exchange energy 12 1 -1.003987508246912 700 Exchange energy 13 1 -1.003987508503201 701 Exchange energy 14 1 -1.0394662665704306 702 Exchange energy 15 1 -1.0394662666545023 703 Exchange energy 16 1 -1.0394662661566514 704 Exchange energy 17 1 -0.3009754440684699 705 Exchange energy 18 1 -0.3009754444220082 706 Exchange energy 19 1 -0.30097550057912004 707 Exchange energy 20 1 -0.30097550068875933 708 Exchange energy 21 1 -0.3009755004531663 709 Exchange energy 22 1 -0.30097558168614463 710 Exchange energy 23 1 -0.36468330892190837 711 Exchange energy 24 1 -0.36468330864679355 712 Exchange energy 25 1 -0.3646833087090482 713 Exchange energy 26 1 -0.36917280612657877 714 Exchange energy 27 1 -0.16429425318219007 715 Exchange energy 28 1 -0.29819299954311584 716 Exchange energy 29 1 -0.29819299973824004 717 Exchange energy 30 1 -0.2830427013086756 718 Exchange energy 31 1 -0.283042698954885 719 Exchange energy 32 1 -0.2830407969110809 720 USE RESTART: 5 LANCZOS_RESTART /=3 721 USE RESTART: 6 LANCZOS_RESTART /=3 722 PW4GWW COMPLETED 723