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=====================================================
QMCPACK 0.6.1
(c) Copyright 2003- QMCPACK developers
Subversion branch 5535
Last modified 2012-06-21 09:08:24 -0500 (Thu, 21 Jun 2012)
=====================================================
MPI Nodes = 128
MPI Nodes per group = 128
MPI Group ID = 0
OMP_NUM_THREADS = 8
Input XML = input.xml
Project = h.4x4x4
date = 2012-11-02 09:56:57 CDT
host = jaguar
user = auser
Random number offset = 825 seeds = 6353-15887
Particles are grouped. Safe to use groups
expandSuperCell::
TileMatrix != Identity. Expanding a simulation cell for ion0
tilematrix= 4 0 0 0 4 0 0 0 4
Reduced coord Cartesion coord species.
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0.5000 0.8750 0.8750 6.225720 10.895010 10.895010 0
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0.8750 0.3750 0.7500 10.895010 4.669290 9.338580 0
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Simulationcell after tiling
<unitcell>
<parameter name="lattice">
12.45144 0 0
0 12.45144 0
0 0 12.45144
</parameter>
<parameter name="bconds"> p p p </parameter>
<note>
Volume (A^3) = 1930.450813
Reciprocal vectors without 2*pi.
g_1 = 0.08031199604 0 0
g_2 = 0 0.08031199604 0
g_3 = 0 0 0.08031199604
Metric tensor in real-space.
h_1 = 155.0383581 0 0
h_2 = 0 155.0383581 0
h_3 = 0 0 155.0383581
Metric tensor in g-space.
h_1 = 0.2546364532 0 0
h_2 = 0 0.2546364532 0
h_3 = 0 0 0.2546364532
</note>
<note>
Long-range breakup parameters:
rc*kc = 15; rc = 1000000; kc = 0
</note>
</unitcell>
Particles are grouped. Safe to use groups
Long-range breakup parameters:
rc*kc = 15; rc = 6.22572; kc = 2.409359881
WignerSeitzRadius = 6.22572
SimulationCellRadius = 6.22572
Creating Structure Factor for periodic systems.
KContainer initialised with cutoff 2.409359881
Simulation cell radius = 6.22572
Wigner-Seitz radius = 6.22572
<unitcell>
<parameter name="lattice">
12.45144 0 0
0 12.45144 0
0 0 12.45144
</parameter>
<parameter name="bconds"> p p p </parameter>
<note>
Volume (A^3) = 1930.450813
Reciprocal vectors without 2*pi.
g_1 = 0.08031199604 0 0
g_2 = 0 0.08031199604 0
g_3 = 0 0 0.08031199604
Metric tensor in real-space.
h_1 = 155.0383581 0 0
h_2 = 0 155.0383581 0
h_3 = 0 0 155.0383581
Metric tensor in g-space.
h_1 = 0.2546364532 0 0
h_2 = 0 0.2546364532 0
h_3 = 0 0 0.2546364532
</note>
<note>
Long-range breakup parameters:
rc*kc = 15; rc = 6.22572; kc = 2.409359881
</note>
</unitcell>
Long-range breakup parameters:
rc*kc = 15; rc = 6.22572; kc = 2.409359881
WignerSeitzRadius = 6.22572
SimulationCellRadius = 6.22572
Creating Structure Factor for periodic systems.
KContainer initialised with cutoff 2.409359881
[ 4 0 0
0 4 0
0 0 4 ]
WaveFunctionFactory::build
WaveFunctionFactory::addFermionTerm
SlaterDetBuilder::put(xmlNodePtr)
BasisSetFactory::createBasisSet
EinsplineSetBuilder: using libeinspline for B-spline orbitals.
Built basis bspline
SlaterDetBuilder::putDeterminant(xmlNodePtr,int)
BasisSetFactory::createBasisSet
Building SPOset with bspline basis set.
Reading 128 orbitals from HDF5 file.
Reading orbital file in ESHDF format.
ESHDF orbital file version 2.0.0
Lattice =
[ 3.112860 0.000000 0.000000
0.000000 3.112860 0.000000
0.000000 0.000000 3.112860 ]
SuperLattice =
[ 12.451440 0.000000 0.000000
0.000000 12.451440 0.000000
0.000000 0.000000 12.451440 ]
bands=4, elecs=256, spins=1, twists=512, muffin tins=0, core states=0
atomic orbital=0
Atom type(0) = 1
Atom type(1) = 1
Atom type(2) = 1
Atom type(3) = 1
Read 11513 density G-vectors.
EinsplineSetBuilder found density in the HDF5 file.
Read 0 VHXC G-vectors.
TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.07588277105
Super twist #0: [ 0.00000 0.00000 0.00000 ]
Using k-points: 0 2 4 6 16 18 20 22 32 34 36 38 48 50 52 54 128 130 132 134 144 146 148 150 160 162 164 166 176 178 180 182 256 258 260 262 272 274 276 278 288 290 292 294 304 306 308 310 384 386 388 390 400 402 404 406 416 418 420 422 432 434 436 438
Super twist #1: [ 0.00000 0.00000 0.50000 ]
Using k-points: 1 3 5 7 17 19 21 23 33 35 37 39 49 51 53 55 129 131 133 135 145 147 149 151 161 163 165 167 177 179 181 183 257 259 261 263 273 275 277 279 289 291 293 295 305 307 309 311 385 387 389 391 401 403 405 407 417 419 421 423 433 435 437 439
Super twist #2: [ 0.00000 0.50000 0.00000 ]
Using k-points: 8 10 12 14 24 26 28 30 40 42 44 46 56 58 60 62 136 138 140 142 152 154 156 158 168 170 172 174 184 186 188 190 264 266 268 270 280 282 284 286 296 298 300 302 312 314 316 318 392 394 396 398 408 410 412 414 424 426 428 430 440 442 444 446
Super twist #3: [ 0.00000 0.50000 0.50000 ]
Using k-points: 9 11 13 15 25 27 29 31 41 43 45 47 57 59 61 63 137 139 141 143 153 155 157 159 169 171 173 175 185 187 189 191 265 267 269 271 281 283 285 287 297 299 301 303 313 315 317 319 393 395 397 399 409 411 413 415 425 427 429 431 441 443 445 447
Super twist #4: [ 0.50000 0.00000 0.00000 ]
Using k-points: 64 66 68 70 80 82 84 86 96 98 100 102 112 114 116 118 192 194 196 198 208 210 212 214 224 226 228 230 240 242 244 246 320 322 324 326 336 338 340 342 352 354 356 358 368 370 372 374 448 450 452 454 464 466 468 470 480 482 484 486 496 498 500 502
Super twist #5: [ 0.50000 0.00000 0.50000 ]
Using k-points: 65 67 69 71 81 83 85 87 97 99 101 103 113 115 117 119 193 195 197 199 209 211 213 215 225 227 229 231 241 243 245 247 321 323 325 327 337 339 341 343 353 355 357 359 369 371 373 375 449 451 453 455 465 467 469 471 481 483 485 487 497 499 501 503
Super twist #6: [ 0.50000 0.50000 0.00000 ]
Using k-points: 72 74 76 78 88 90 92 94 104 106 108 110 120 122 124 126 200 202 204 206 216 218 220 222 232 234 236 238 248 250 252 254 328 330 332 334 344 346 348 350 360 362 364 366 376 378 380 382 456 458 460 462 472 474 476 478 488 490 492 494 504 506 508 510
Super twist #7: [ 0.50000 0.50000 0.50000 ]
Using k-points: 73 75 77 79 89 91 93 95 105 107 109 111 121 123 125 127 201 203 205 207 217 219 221 223 233 235 237 239 249 251 253 255 329 331 333 335 345 347 349 351 361 363 365 367 377 379 381 383 457 459 461 463 473 475 477 479 489 491 493 495 505 507 509 511
Using supercell twist 0: [ 0.00000 0.00000 0.00000]
Using 1 copies of twist angle [-0.000, -0.000, -0.000]
Using 1 copies of twist angle [-0.000, -0.000, 0.500]
Using 2 copies of twist angle [-0.000, -0.000, 0.250]
Using 1 copies of twist angle [-0.000, 0.500, -0.000]
Using 1 copies of twist angle [-0.000, 0.500, 0.500]
Using 2 copies of twist angle [-0.000, 0.500, 0.250]
Using 2 copies of twist angle [-0.000, 0.250, -0.000]
Using 2 copies of twist angle [-0.000, 0.250, -0.250]
Using 2 copies of twist angle [-0.000, 0.250, 0.500]
Using 2 copies of twist angle [-0.000, 0.250, 0.250]
Using 1 copies of twist angle [ 0.500, -0.000, -0.000]
Using 1 copies of twist angle [ 0.500, -0.000, 0.500]
Using 2 copies of twist angle [ 0.500, -0.000, 0.250]
Using 1 copies of twist angle [ 0.500, 0.500, -0.000]
Using 1 copies of twist angle [ 0.500, 0.500, 0.500]
Using 2 copies of twist angle [ 0.500, 0.500, 0.250]
Using 2 copies of twist angle [ 0.500, 0.250, -0.000]
Using 2 copies of twist angle [ 0.500, 0.250, -0.250]
Using 2 copies of twist angle [ 0.500, 0.250, 0.500]
Using 2 copies of twist angle [ 0.500, 0.250, 0.250]
Using 2 copies of twist angle [ 0.250, -0.000, -0.000]
Using 2 copies of twist angle [ 0.250, -0.000, -0.250]
Using 2 copies of twist angle [ 0.250, -0.000, 0.500]
Using 2 copies of twist angle [ 0.250, -0.000, 0.250]
Using 2 copies of twist angle [ 0.250, -0.250, -0.000]
Using 2 copies of twist angle [ 0.250, -0.250, -0.250]
Using 2 copies of twist angle [ 0.250, -0.250, 0.500]
Using 2 copies of twist angle [ 0.250, -0.250, 0.250]
Using 2 copies of twist angle [ 0.250, 0.500, -0.000]
Using 2 copies of twist angle [ 0.250, 0.500, -0.250]
Using 2 copies of twist angle [ 0.250, 0.500, 0.500]
Using 2 copies of twist angle [ 0.250, 0.500, 0.250]
Using 2 copies of twist angle [ 0.250, 0.250, -0.000]
Using 2 copies of twist angle [ 0.250, 0.250, -0.250]
Using 2 copies of twist angle [ 0.250, 0.250, 0.500]
Using 2 copies of twist angle [ 0.250, 0.250, 0.250]
TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.003192548989
Found 8 distinct supercell twists.
Using complex orbitals.
GGt =
0.1032002673 0 0
0 0.1032002673 0
0 0 0.1032002673
Supercell reduced ion positions =
0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.1250000000 0.1250000000
0.1250000000 0.0000000000 0.1250000000
0.1250000000 0.1250000000 0.0000000000
0.0000000000 0.0000000000 0.2500000000
0.0000000000 0.1250000000 0.3750000000
0.1250000000 0.0000000000 0.3750000000
0.1250000000 0.1250000000 0.2500000000
0.0000000000 0.0000000000 0.5000000000
0.0000000000 0.1250000000 0.6250000000
0.1250000000 0.0000000000 0.6250000000
0.1250000000 0.1250000000 0.5000000000
0.0000000000 0.0000000000 0.7500000000
0.0000000000 0.1250000000 0.8750000000
0.1250000000 0.0000000000 0.8750000000
0.1250000000 0.1250000000 0.7500000000
0.0000000000 0.2500000000 0.0000000000
0.0000000000 0.3750000000 0.1250000000
0.1250000000 0.2500000000 0.1250000000
0.1250000000 0.3750000000 0.0000000000
0.0000000000 0.2500000000 0.2500000000
0.0000000000 0.3750000000 0.3750000000
0.1250000000 0.2500000000 0.3750000000
0.1250000000 0.3750000000 0.2500000000
0.0000000000 0.2500000000 0.5000000000
0.0000000000 0.3750000000 0.6250000000
0.1250000000 0.2500000000 0.6250000000
0.1250000000 0.3750000000 0.5000000000
0.0000000000 0.2500000000 0.7500000000
0.0000000000 0.3750000000 0.8750000000
0.1250000000 0.2500000000 0.8750000000
0.1250000000 0.3750000000 0.7500000000
0.0000000000 0.5000000000 0.0000000000
0.0000000000 0.6250000000 0.1250000000
0.1250000000 0.5000000000 0.1250000000
0.1250000000 0.6250000000 0.0000000000
0.0000000000 0.5000000000 0.2500000000
0.0000000000 0.6250000000 0.3750000000
0.1250000000 0.5000000000 0.3750000000
0.1250000000 0.6250000000 0.2500000000
0.0000000000 0.5000000000 0.5000000000
0.0000000000 0.6250000000 0.6250000000
0.1250000000 0.5000000000 0.6250000000
0.1250000000 0.6250000000 0.5000000000
0.0000000000 0.5000000000 0.7500000000
0.0000000000 0.6250000000 0.8750000000
0.1250000000 0.5000000000 0.8750000000
0.1250000000 0.6250000000 0.7500000000
0.0000000000 0.7500000000 0.0000000000
0.0000000000 0.8750000000 0.1250000000
0.1250000000 0.7500000000 0.1250000000
0.1250000000 0.8750000000 0.0000000000
0.0000000000 0.7500000000 0.2500000000
0.0000000000 0.8750000000 0.3750000000
0.1250000000 0.7500000000 0.3750000000
0.1250000000 0.8750000000 0.2500000000
0.0000000000 0.7500000000 0.5000000000
0.0000000000 0.8750000000 0.6250000000
0.1250000000 0.7500000000 0.6250000000
0.1250000000 0.8750000000 0.5000000000
0.0000000000 0.7500000000 0.7500000000
0.0000000000 0.8750000000 0.8750000000
0.1250000000 0.7500000000 0.8750000000
0.1250000000 0.8750000000 0.7500000000
0.2500000000 0.0000000000 0.0000000000
0.2500000000 0.1250000000 0.1250000000
0.3750000000 0.0000000000 0.1250000000
0.3750000000 0.1250000000 0.0000000000
0.2500000000 0.0000000000 0.2500000000
0.2500000000 0.1250000000 0.3750000000
0.3750000000 0.0000000000 0.3750000000
0.3750000000 0.1250000000 0.2500000000
0.2500000000 0.0000000000 0.5000000000
0.2500000000 0.1250000000 0.6250000000
0.3750000000 0.0000000000 0.6250000000
0.3750000000 0.1250000000 0.5000000000
0.2500000000 0.0000000000 0.7500000000
0.2500000000 0.1250000000 0.8750000000
0.3750000000 0.0000000000 0.8750000000
0.3750000000 0.1250000000 0.7500000000
0.2500000000 0.2500000000 0.0000000000
0.2500000000 0.3750000000 0.1250000000
0.3750000000 0.2500000000 0.1250000000
0.3750000000 0.3750000000 0.0000000000
0.2500000000 0.2500000000 0.2500000000
0.2500000000 0.3750000000 0.3750000000
0.3750000000 0.2500000000 0.3750000000
0.3750000000 0.3750000000 0.2500000000
0.2500000000 0.2500000000 0.5000000000
0.2500000000 0.3750000000 0.6250000000
0.3750000000 0.2500000000 0.6250000000
0.3750000000 0.3750000000 0.5000000000
0.2500000000 0.2500000000 0.7500000000
0.2500000000 0.3750000000 0.8750000000
0.3750000000 0.2500000000 0.8750000000
0.3750000000 0.3750000000 0.7500000000
0.2500000000 0.5000000000 0.0000000000
0.2500000000 0.6250000000 0.1250000000
0.3750000000 0.5000000000 0.1250000000
0.3750000000 0.6250000000 0.0000000000
0.2500000000 0.5000000000 0.2500000000
0.2500000000 0.6250000000 0.3750000000
0.3750000000 0.5000000000 0.3750000000
0.3750000000 0.6250000000 0.2500000000
0.2500000000 0.5000000000 0.5000000000
0.2500000000 0.6250000000 0.6250000000
0.3750000000 0.5000000000 0.6250000000
0.3750000000 0.6250000000 0.5000000000
0.2500000000 0.5000000000 0.7500000000
0.2500000000 0.6250000000 0.8750000000
0.3750000000 0.5000000000 0.8750000000
0.3750000000 0.6250000000 0.7500000000
0.2500000000 0.7500000000 0.0000000000
0.2500000000 0.8750000000 0.1250000000
0.3750000000 0.7500000000 0.1250000000
0.3750000000 0.8750000000 0.0000000000
0.2500000000 0.7500000000 0.2500000000
0.2500000000 0.8750000000 0.3750000000
0.3750000000 0.7500000000 0.3750000000
0.3750000000 0.8750000000 0.2500000000
0.2500000000 0.7500000000 0.5000000000
0.2500000000 0.8750000000 0.6250000000
0.3750000000 0.7500000000 0.6250000000
0.3750000000 0.8750000000 0.5000000000
0.2500000000 0.7500000000 0.7500000000
0.2500000000 0.8750000000 0.8750000000
0.3750000000 0.7500000000 0.8750000000
0.3750000000 0.8750000000 0.7500000000
0.5000000000 0.0000000000 0.0000000000
0.5000000000 0.1250000000 0.1250000000
0.6250000000 0.0000000000 0.1250000000
0.6250000000 0.1250000000 0.0000000000
0.5000000000 0.0000000000 0.2500000000
0.5000000000 0.1250000000 0.3750000000
0.6250000000 0.0000000000 0.3750000000
0.6250000000 0.1250000000 0.2500000000
0.5000000000 0.0000000000 0.5000000000
0.5000000000 0.1250000000 0.6250000000
0.6250000000 0.0000000000 0.6250000000
0.6250000000 0.1250000000 0.5000000000
0.5000000000 0.0000000000 0.7500000000
0.5000000000 0.1250000000 0.8750000000
0.6250000000 0.0000000000 0.8750000000
0.6250000000 0.1250000000 0.7500000000
0.5000000000 0.2500000000 0.0000000000
0.5000000000 0.3750000000 0.1250000000
0.6250000000 0.2500000000 0.1250000000
0.6250000000 0.3750000000 0.0000000000
0.5000000000 0.2500000000 0.2500000000
0.5000000000 0.3750000000 0.3750000000
0.6250000000 0.2500000000 0.3750000000
0.6250000000 0.3750000000 0.2500000000
0.5000000000 0.2500000000 0.5000000000
0.5000000000 0.3750000000 0.6250000000
0.6250000000 0.2500000000 0.6250000000
0.6250000000 0.3750000000 0.5000000000
0.5000000000 0.2500000000 0.7500000000
0.5000000000 0.3750000000 0.8750000000
0.6250000000 0.2500000000 0.8750000000
0.6250000000 0.3750000000 0.7500000000
0.5000000000 0.5000000000 0.0000000000
0.5000000000 0.6250000000 0.1250000000
0.6250000000 0.5000000000 0.1250000000
0.6250000000 0.6250000000 0.0000000000
0.5000000000 0.5000000000 0.2500000000
0.5000000000 0.6250000000 0.3750000000
0.6250000000 0.5000000000 0.3750000000
0.6250000000 0.6250000000 0.2500000000
0.5000000000 0.5000000000 0.5000000000
0.5000000000 0.6250000000 0.6250000000
0.6250000000 0.5000000000 0.6250000000
0.6250000000 0.6250000000 0.5000000000
0.5000000000 0.5000000000 0.7500000000
0.5000000000 0.6250000000 0.8750000000
0.6250000000 0.5000000000 0.8750000000
0.6250000000 0.6250000000 0.7500000000
0.5000000000 0.7500000000 0.0000000000
0.5000000000 0.8750000000 0.1250000000
0.6250000000 0.7500000000 0.1250000000
0.6250000000 0.8750000000 0.0000000000
0.5000000000 0.7500000000 0.2500000000
0.5000000000 0.8750000000 0.3750000000
0.6250000000 0.7500000000 0.3750000000
0.6250000000 0.8750000000 0.2500000000
0.5000000000 0.7500000000 0.5000000000
0.5000000000 0.8750000000 0.6250000000
0.6250000000 0.7500000000 0.6250000000
0.6250000000 0.8750000000 0.5000000000
0.5000000000 0.7500000000 0.7500000000
0.5000000000 0.8750000000 0.8750000000
0.6250000000 0.7500000000 0.8750000000
0.6250000000 0.8750000000 0.7500000000
0.7500000000 0.0000000000 0.0000000000
0.7500000000 0.1250000000 0.1250000000
0.8750000000 0.0000000000 0.1250000000
0.8750000000 0.1250000000 0.0000000000
0.7500000000 0.0000000000 0.2500000000
0.7500000000 0.1250000000 0.3750000000
0.8750000000 0.0000000000 0.3750000000
0.8750000000 0.1250000000 0.2500000000
0.7500000000 0.0000000000 0.5000000000
0.7500000000 0.1250000000 0.6250000000
0.8750000000 0.0000000000 0.6250000000
0.8750000000 0.1250000000 0.5000000000
0.7500000000 0.0000000000 0.7500000000
0.7500000000 0.1250000000 0.8750000000
0.8750000000 0.0000000000 0.8750000000
0.8750000000 0.1250000000 0.7500000000
0.7500000000 0.2500000000 0.0000000000
0.7500000000 0.3750000000 0.1250000000
0.8750000000 0.2500000000 0.1250000000
0.8750000000 0.3750000000 0.0000000000
0.7500000000 0.2500000000 0.2500000000
0.7500000000 0.3750000000 0.3750000000
0.8750000000 0.2500000000 0.3750000000
0.8750000000 0.3750000000 0.2500000000
0.7500000000 0.2500000000 0.5000000000
0.7500000000 0.3750000000 0.6250000000
0.8750000000 0.2500000000 0.6250000000
0.8750000000 0.3750000000 0.5000000000
0.7500000000 0.2500000000 0.7500000000
0.7500000000 0.3750000000 0.8750000000
0.8750000000 0.2500000000 0.8750000000
0.8750000000 0.3750000000 0.7500000000
0.7500000000 0.5000000000 0.0000000000
0.7500000000 0.6250000000 0.1250000000
0.8750000000 0.5000000000 0.1250000000
0.8750000000 0.6250000000 0.0000000000
0.7500000000 0.5000000000 0.2500000000
0.7500000000 0.6250000000 0.3750000000
0.8750000000 0.5000000000 0.3750000000
0.8750000000 0.6250000000 0.2500000000
0.7500000000 0.5000000000 0.5000000000
0.7500000000 0.6250000000 0.6250000000
0.8750000000 0.5000000000 0.6250000000
0.8750000000 0.6250000000 0.5000000000
0.7500000000 0.5000000000 0.7500000000
0.7500000000 0.6250000000 0.8750000000
0.8750000000 0.5000000000 0.8750000000
0.8750000000 0.6250000000 0.7500000000
0.7500000000 0.7500000000 0.0000000000
0.7500000000 0.8750000000 0.1250000000
0.8750000000 0.7500000000 0.1250000000
0.8750000000 0.8750000000 0.0000000000
0.7500000000 0.7500000000 0.2500000000
0.7500000000 0.8750000000 0.3750000000
0.8750000000 0.7500000000 0.3750000000
0.8750000000 0.8750000000 0.2500000000
0.7500000000 0.7500000000 0.5000000000
0.7500000000 0.8750000000 0.6250000000
0.8750000000 0.7500000000 0.6250000000
0.8750000000 0.8750000000 0.5000000000
0.7500000000 0.7500000000 0.7500000000
0.7500000000 0.8750000000 0.8750000000
0.8750000000 0.7500000000 0.8750000000
0.8750000000 0.8750000000 0.7500000000
Sorting the bands now:
We will read 74 distinct orbitals.
There are 0 core states and 74 valence states.
EinsplineSetBuilder::ReadBands_ESHDF(EinsplineSetExtended<complex<double > >*
Valence state: ti= 0 bi= 0 energy=-0.60672 k=(-0.0000, -0.0000, -0.0000) rank=0
Valence state: ti= 6 bi= 0 energy=-0.48085 k=( 0.0000, 0.0000, 0.5046) rank=0
Valence state: ti= 48 bi= 0 energy=-0.48085 k=( 0.0000, 0.5046, 0.0000) rank=0
Valence state: ti=384 bi= 0 energy=-0.48085 k=( 0.5046, 0.0000, 0.0000) rank=0
Valence state: ti= 50 bi= 0 energy=-0.35519 k=( 0.0000, 0.5046, -0.5046) rank=0
Valence state: ti= 54 bi= 0 energy=-0.35519 k=( 0.0000, 0.5046, 0.5046) rank=0
Valence state: ti=386 bi= 0 energy=-0.35519 k=( 0.5046, 0.0000, -0.5046) rank=0
Valence state: ti=390 bi= 0 energy=-0.35519 k=( 0.5046, 0.0000, 0.5046) rank=0
Valence state: ti=400 bi= 0 energy=-0.35519 k=( 0.5046, -0.5046, 0.0000) rank=0
Valence state: ti=432 bi= 0 energy=-0.35519 k=( 0.5046, 0.5046, 0.0000) rank=0
Valence state: ti=402 bi= 0 energy=-0.22989 k=( 0.5046, -0.5046, -0.5046) rank=0
Valence state: ti=406 bi= 0 energy=-0.22989 k=( 0.5046, -0.5046, 0.5046) rank=0
Valence state: ti=434 bi= 0 energy=-0.22989 k=( 0.5046, 0.5046, -0.5046) rank=0
Valence state: ti=438 bi= 0 energy=-0.22989 k=( 0.5046, 0.5046, 0.5046) rank=0
Valence state: ti= 4 bi= 0 energy=-0.10407 k=( 0.0000, 0.0000, 1.0092) rank=0
Valence state: ti= 4 bi= 1 energy=-0.10407 k=( 0.0000, 0.0000, 1.0092) rank=0
Valence state: ti= 32 bi= 0 energy=-0.10407 k=( 0.0000, 1.0092, 0.0000) rank=0
Valence state: ti= 32 bi= 1 energy=-0.10407 k=( 0.0000, 1.0092, 0.0000) rank=0
Valence state: ti=256 bi= 0 energy=-0.10407 k=( 1.0092, 0.0000, 0.0000) rank=0
Valence state: ti=256 bi= 1 energy=-0.10407 k=( 1.0092, 0.0000, 0.0000) rank=0
Valence state: ti= 38 bi= 0 energy= 0.02063 k=( 0.0000, 1.0092, 0.5046) rank=0
Valence state: ti= 38 bi= 1 energy= 0.02063 k=( 0.0000, 1.0092, 0.5046) rank=0
Valence state: ti= 52 bi= 0 energy= 0.02063 k=( 0.0000, 0.5046, 1.0092) rank=0
Valence state: ti= 52 bi= 1 energy= 0.02063 k=( 0.0000, 0.5046, 1.0092) rank=0
Valence state: ti=262 bi= 0 energy= 0.02063 k=( 1.0092, 0.0000, 0.5046) rank=0
Valence state: ti=262 bi= 1 energy= 0.02063 k=( 1.0092, 0.0000, 0.5046) rank=0
Valence state: ti=304 bi= 0 energy= 0.02063 k=( 1.0092, 0.5046, 0.0000) rank=0
Valence state: ti=304 bi= 1 energy= 0.02063 k=( 1.0092, 0.5046, 0.0000) rank=0
Valence state: ti=388 bi= 0 energy= 0.02063 k=( 0.5046, 0.0000, 1.0092) rank=0
Valence state: ti=388 bi= 1 energy= 0.02063 k=( 0.5046, 0.0000, 1.0092) rank=0
Valence state: ti=416 bi= 0 energy= 0.02063 k=( 0.5046, 1.0092, 0.0000) rank=0
Valence state: ti=416 bi= 1 energy= 0.02063 k=( 0.5046, 1.0092, 0.0000) rank=0
Valence state: ti=306 bi= 0 energy= 0.14430 k=( 1.0092, 0.5046, -0.5046) rank=0
Valence state: ti=306 bi= 1 energy= 0.14430 k=( 1.0092, 0.5046, -0.5046) rank=0
Valence state: ti=310 bi= 0 energy= 0.14430 k=( 1.0092, 0.5046, 0.5046) rank=0
Valence state: ti=310 bi= 1 energy= 0.14430 k=( 1.0092, 0.5046, 0.5046) rank=0
Valence state: ti=404 bi= 0 energy= 0.14430 k=( 0.5046, -0.5046, 1.0092) rank=0
Valence state: ti=404 bi= 1 energy= 0.14430 k=( 0.5046, -0.5046, 1.0092) rank=0
Valence state: ti=418 bi= 0 energy= 0.14430 k=( 0.5046, 1.0092, -0.5046) rank=0
Valence state: ti=418 bi= 1 energy= 0.14430 k=( 0.5046, 1.0092, -0.5046) rank=0
Valence state: ti=422 bi= 0 energy= 0.14430 k=( 0.5046, 1.0092, 0.5046) rank=0
Valence state: ti=422 bi= 1 energy= 0.14430 k=( 0.5046, 1.0092, 0.5046) rank=0
Valence state: ti=436 bi= 0 energy= 0.14430 k=( 0.5046, 0.5046, 1.0092) rank=0
Valence state: ti=436 bi= 1 energy= 0.14430 k=( 0.5046, 0.5046, 1.0092) rank=0
Valence state: ti= 36 bi= 0 energy= 0.39201 k=( 0.0000, 1.0092, 1.0092) rank=0
Valence state: ti= 36 bi= 1 energy= 0.39201 k=( 0.0000, 1.0092, 1.0092) rank=0
Valence state: ti= 36 bi= 2 energy= 0.39201 k=( 0.0000, 1.0092, 1.0092) rank=0
Valence state: ti= 36 bi= 3 energy= 0.39201 k=( 0.0000, 1.0092, 1.0092) rank=0
Valence state: ti=260 bi= 0 energy= 0.39201 k=( 1.0092, 0.0000, 1.0092) rank=0
Valence state: ti=260 bi= 1 energy= 0.39201 k=( 1.0092, 0.0000, 1.0092) rank=0
Valence state: ti=260 bi= 2 energy= 0.39201 k=( 1.0092, 0.0000, 1.0092) rank=0
Valence state: ti=260 bi= 3 energy= 0.39201 k=( 1.0092, 0.0000, 1.0092) rank=0
Valence state: ti=288 bi= 0 energy= 0.39201 k=( 1.0092, 1.0092, 0.0000) rank=0
Valence state: ti=288 bi= 1 energy= 0.39201 k=( 1.0092, 1.0092, 0.0000) rank=0
Valence state: ti=288 bi= 2 energy= 0.39201 k=( 1.0092, 1.0092, 0.0000) rank=0
Valence state: ti=288 bi= 3 energy= 0.39201 k=( 1.0092, 1.0092, 0.0000) rank=0
Valence state: ti=294 bi= 0 energy= 0.50850 k=( 1.0092, 1.0092, 0.5046) rank=0
Valence state: ti=294 bi= 1 energy= 0.50850 k=( 1.0092, 1.0092, 0.5046) rank=0
Valence state: ti=294 bi= 2 energy= 0.50850 k=( 1.0092, 1.0092, 0.5046) rank=0
Valence state: ti=294 bi= 3 energy= 0.50850 k=( 1.0092, 1.0092, 0.5046) rank=0
Valence state: ti=308 bi= 0 energy= 0.50850 k=( 1.0092, 0.5046, 1.0092) rank=0
Valence state: ti=308 bi= 1 energy= 0.50850 k=( 1.0092, 0.5046, 1.0092) rank=0
Valence state: ti=308 bi= 2 energy= 0.50850 k=( 1.0092, 0.5046, 1.0092) rank=0
Valence state: ti=308 bi= 3 energy= 0.50850 k=( 1.0092, 0.5046, 1.0092) rank=0
Valence state: ti=420 bi= 0 energy= 0.50850 k=( 0.5046, 1.0092, 1.0092) rank=0
Valence state: ti=420 bi= 1 energy= 0.50850 k=( 0.5046, 1.0092, 1.0092) rank=0
Valence state: ti=420 bi= 2 energy= 0.50850 k=( 0.5046, 1.0092, 1.0092) rank=0
Valence state: ti=420 bi= 3 energy= 0.50850 k=( 0.5046, 1.0092, 1.0092) rank=0
Valence state: ti= 6 bi= 1 energy= 0.51863 k=( 0.0000, 0.0000, 0.5046) rank=0
Valence state: ti= 48 bi= 1 energy= 0.51863 k=( 0.0000, 0.5046, 0.0000) rank=0
Valence state: ti=384 bi= 1 energy= 0.51863 k=( 0.5046, 0.0000, 0.0000) rank=0
Valence state: ti= 50 bi= 1 energy= 0.63989 k=( 0.0000, 0.5046, -0.5046) rank=0
Valence state: ti= 50 bi= 2 energy= 0.63989 k=( 0.0000, 0.5046, -0.5046) rank=0
Valence state: ti= 54 bi= 1 energy= 0.63989 k=( 0.0000, 0.5046, 0.5046) rank=0
B-spline mesh factor is 1
B-spline mesh size is (28, 28, 28)
Maxmimum number of Gvecs 1881
MeshSize = (28, 28, 28)
No rotations defined
READBANDS::PREP = 0.01175717195
READBANDS::H5 = 0.06184104993
READBANDS::UNPACK = 0.008565199445
READBANDS::FFT = 0.06399910804
READBANDS::PHASE = 0.02108509513
READBANDS::SPLINE = 0.2987222251
READBANDS::SUM = 0.4599668401
TIMER EinsplineSetBuilder::ReadBands 0.474022241
Using Identity for the LCOrbitalSet
Creating a new SPO set updet
SlaterDetBuilder::putDeterminant(xmlNodePtr,int)
BasisSetFactory::createBasisSet
Building SPOset with bspline basis set.
SPOSet parameters match in EinsplineSetBuilder: cloning EinsplineSet object.
Using Identity for the LCOrbitalSet
Creating a new SPO set downdet
JastrowBuilder::addTwoBody(xmlNodePtr)
BsplineJastrowBuilder::put(xmlNodePtr)
Distance table for AA: source/target = e
PBC=bulk Orthorhombic=yes
Using bounding box/reduced coordinates with
... ParticleSet::addTable Create Table #0 e_e
... ParticleSet::addTable Reuse Table #0 e_e
BsplineJastrowBuilder adds a functor with cusp = -0.25
BsplineFunctor::put(xmlNodePtr)
Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 6.22572.
size = 8 parameters
cusp = -0.25
rcut = 6.22572
Parameter Name Value
uu_0 0.4378343869 1 1 ON 0
uu_1 0.2929797364 1 1 ON 1
uu_2 0.1879955556 1 1 ON 2
uu_3 0.1178666566 1 1 ON 3
uu_4 0.06993387117 1 1 ON 4
uu_5 0.04059397457 1 1 ON 5
uu_6 0.01999738315 1 1 ON 6
uu_7 0.008759605645 1 1 ON 7
BsplineJastrowBuilder adds a functor with cusp = -0.5
BsplineFunctor::put(xmlNodePtr)
Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 6.22572.
size = 8 parameters
cusp = -0.5
rcut = 6.22572
Parameter Name Value
ud_0 0.6494963918 1 1 ON 0
ud_1 0.3757433571 1 1 ON 1
ud_2 0.2196508582 1 1 ON 2
ud_3 0.1348387476 1 1 ON 3
ud_4 0.08165030057 1 1 ON 4
ud_5 0.04665236968 1 1 ON 5
ud_6 0.02322201705 1 1 ON 6
ud_7 0.009573212541 1 1 ON 7
JastrowBuilder::addOneBody(xmlNodePtr)
Using BsplineBuilder for one-body jastrow with B-spline functions
BsplineJastrowBuilder::put(xmlNodePtr)
BsplineJastrowBuilder::createOneBodyJastrow(xmlNodePtr)
Distance table for AB: source = ion0 target = e
PBC=bulk Orthorhombic=yes
Using bonding box/reduced coordinates
... ParticleSet::addTable Create Table #1 ion0_e
... ParticleSet::addTable Reuse Table #1 ion0_e
BsplineFunctor::put(xmlNodePtr)
Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 6.22572.
size = 8 parameters
cusp = 0
rcut = 6.22572
Parameter Name Value
eH_0 0.4965389582 1 1 ON 0
eH_1 0.5875948667 1 1 ON 1
eH_2 0.6302689648 1 1 ON 2
eH_3 0.6066828379 1 1 ON 3
eH_4 0.5180642247 1 1 ON 4
eH_5 0.4120768364 1 1 ON 5
eH_6 0.2356107758 1 1 ON 6
eH_7 0.07088550604 1 1 ON 7
Adding function of type 0 for atom 0.
Adding function of type 0 for atom 1.
Adding function of type 0 for atom 2.
Adding function of type 0 for atom 3.
Adding function of type 0 for atom 4.
Adding function of type 0 for atom 5.
Adding function of type 0 for atom 6.
Adding function of type 0 for atom 7.
Adding function of type 0 for atom 8.
Adding function of type 0 for atom 9.
Adding function of type 0 for atom 10.
Adding function of type 0 for atom 11.
Adding function of type 0 for atom 12.
Adding function of type 0 for atom 13.
Adding function of type 0 for atom 14.
Adding function of type 0 for atom 15.
Adding function of type 0 for atom 16.
Adding function of type 0 for atom 17.
Adding function of type 0 for atom 18.
Adding function of type 0 for atom 19.
Adding function of type 0 for atom 20.
Adding function of type 0 for atom 21.
Adding function of type 0 for atom 22.
Adding function of type 0 for atom 23.
Adding function of type 0 for atom 24.
Adding function of type 0 for atom 25.
Adding function of type 0 for atom 26.
Adding function of type 0 for atom 27.
Adding function of type 0 for atom 28.
Adding function of type 0 for atom 29.
Adding function of type 0 for atom 30.
Adding function of type 0 for atom 31.
Adding function of type 0 for atom 32.
Adding function of type 0 for atom 33.
Adding function of type 0 for atom 34.
Adding function of type 0 for atom 35.
Adding function of type 0 for atom 36.
Adding function of type 0 for atom 37.
Adding function of type 0 for atom 38.
Adding function of type 0 for atom 39.
Adding function of type 0 for atom 40.
Adding function of type 0 for atom 41.
Adding function of type 0 for atom 42.
Adding function of type 0 for atom 43.
Adding function of type 0 for atom 44.
Adding function of type 0 for atom 45.
Adding function of type 0 for atom 46.
Adding function of type 0 for atom 47.
Adding function of type 0 for atom 48.
Adding function of type 0 for atom 49.
Adding function of type 0 for atom 50.
Adding function of type 0 for atom 51.
Adding function of type 0 for atom 52.
Adding function of type 0 for atom 53.
Adding function of type 0 for atom 54.
Adding function of type 0 for atom 55.
Adding function of type 0 for atom 56.
Adding function of type 0 for atom 57.
Adding function of type 0 for atom 58.
Adding function of type 0 for atom 59.
Adding function of type 0 for atom 60.
Adding function of type 0 for atom 61.
Adding function of type 0 for atom 62.
Adding function of type 0 for atom 63.
Adding function of type 0 for atom 64.
Adding function of type 0 for atom 65.
Adding function of type 0 for atom 66.
Adding function of type 0 for atom 67.
Adding function of type 0 for atom 68.
Adding function of type 0 for atom 69.
Adding function of type 0 for atom 70.
Adding function of type 0 for atom 71.
Adding function of type 0 for atom 72.
Adding function of type 0 for atom 73.
Adding function of type 0 for atom 74.
Adding function of type 0 for atom 75.
Adding function of type 0 for atom 76.
Adding function of type 0 for atom 77.
Adding function of type 0 for atom 78.
Adding function of type 0 for atom 79.
Adding function of type 0 for atom 80.
Adding function of type 0 for atom 81.
Adding function of type 0 for atom 82.
Adding function of type 0 for atom 83.
Adding function of type 0 for atom 84.
Adding function of type 0 for atom 85.
Adding function of type 0 for atom 86.
Adding function of type 0 for atom 87.
Adding function of type 0 for atom 88.
Adding function of type 0 for atom 89.
Adding function of type 0 for atom 90.
Adding function of type 0 for atom 91.
Adding function of type 0 for atom 92.
Adding function of type 0 for atom 93.
Adding function of type 0 for atom 94.
Adding function of type 0 for atom 95.
Adding function of type 0 for atom 96.
Adding function of type 0 for atom 97.
Adding function of type 0 for atom 98.
Adding function of type 0 for atom 99.
Adding function of type 0 for atom 100.
Adding function of type 0 for atom 101.
Adding function of type 0 for atom 102.
Adding function of type 0 for atom 103.
Adding function of type 0 for atom 104.
Adding function of type 0 for atom 105.
Adding function of type 0 for atom 106.
Adding function of type 0 for atom 107.
Adding function of type 0 for atom 108.
Adding function of type 0 for atom 109.
Adding function of type 0 for atom 110.
Adding function of type 0 for atom 111.
Adding function of type 0 for atom 112.
Adding function of type 0 for atom 113.
Adding function of type 0 for atom 114.
Adding function of type 0 for atom 115.
Adding function of type 0 for atom 116.
Adding function of type 0 for atom 117.
Adding function of type 0 for atom 118.
Adding function of type 0 for atom 119.
Adding function of type 0 for atom 120.
Adding function of type 0 for atom 121.
Adding function of type 0 for atom 122.
Adding function of type 0 for atom 123.
Adding function of type 0 for atom 124.
Adding function of type 0 for atom 125.
Adding function of type 0 for atom 126.
Adding function of type 0 for atom 127.
Adding function of type 0 for atom 128.
Adding function of type 0 for atom 129.
Adding function of type 0 for atom 130.
Adding function of type 0 for atom 131.
Adding function of type 0 for atom 132.
Adding function of type 0 for atom 133.
Adding function of type 0 for atom 134.
Adding function of type 0 for atom 135.
Adding function of type 0 for atom 136.
Adding function of type 0 for atom 137.
Adding function of type 0 for atom 138.
Adding function of type 0 for atom 139.
Adding function of type 0 for atom 140.
Adding function of type 0 for atom 141.
Adding function of type 0 for atom 142.
Adding function of type 0 for atom 143.
Adding function of type 0 for atom 144.
Adding function of type 0 for atom 145.
Adding function of type 0 for atom 146.
Adding function of type 0 for atom 147.
Adding function of type 0 for atom 148.
Adding function of type 0 for atom 149.
Adding function of type 0 for atom 150.
Adding function of type 0 for atom 151.
Adding function of type 0 for atom 152.
Adding function of type 0 for atom 153.
Adding function of type 0 for atom 154.
Adding function of type 0 for atom 155.
Adding function of type 0 for atom 156.
Adding function of type 0 for atom 157.
Adding function of type 0 for atom 158.
Adding function of type 0 for atom 159.
Adding function of type 0 for atom 160.
Adding function of type 0 for atom 161.
Adding function of type 0 for atom 162.
Adding function of type 0 for atom 163.
Adding function of type 0 for atom 164.
Adding function of type 0 for atom 165.
Adding function of type 0 for atom 166.
Adding function of type 0 for atom 167.
Adding function of type 0 for atom 168.
Adding function of type 0 for atom 169.
Adding function of type 0 for atom 170.
Adding function of type 0 for atom 171.
Adding function of type 0 for atom 172.
Adding function of type 0 for atom 173.
Adding function of type 0 for atom 174.
Adding function of type 0 for atom 175.
Adding function of type 0 for atom 176.
Adding function of type 0 for atom 177.
Adding function of type 0 for atom 178.
Adding function of type 0 for atom 179.
Adding function of type 0 for atom 180.
Adding function of type 0 for atom 181.
Adding function of type 0 for atom 182.
Adding function of type 0 for atom 183.
Adding function of type 0 for atom 184.
Adding function of type 0 for atom 185.
Adding function of type 0 for atom 186.
Adding function of type 0 for atom 187.
Adding function of type 0 for atom 188.
Adding function of type 0 for atom 189.
Adding function of type 0 for atom 190.
Adding function of type 0 for atom 191.
Adding function of type 0 for atom 192.
Adding function of type 0 for atom 193.
Adding function of type 0 for atom 194.
Adding function of type 0 for atom 195.
Adding function of type 0 for atom 196.
Adding function of type 0 for atom 197.
Adding function of type 0 for atom 198.
Adding function of type 0 for atom 199.
Adding function of type 0 for atom 200.
Adding function of type 0 for atom 201.
Adding function of type 0 for atom 202.
Adding function of type 0 for atom 203.
Adding function of type 0 for atom 204.
Adding function of type 0 for atom 205.
Adding function of type 0 for atom 206.
Adding function of type 0 for atom 207.
Adding function of type 0 for atom 208.
Adding function of type 0 for atom 209.
Adding function of type 0 for atom 210.
Adding function of type 0 for atom 211.
Adding function of type 0 for atom 212.
Adding function of type 0 for atom 213.
Adding function of type 0 for atom 214.
Adding function of type 0 for atom 215.
Adding function of type 0 for atom 216.
Adding function of type 0 for atom 217.
Adding function of type 0 for atom 218.
Adding function of type 0 for atom 219.
Adding function of type 0 for atom 220.
Adding function of type 0 for atom 221.
Adding function of type 0 for atom 222.
Adding function of type 0 for atom 223.
Adding function of type 0 for atom 224.
Adding function of type 0 for atom 225.
Adding function of type 0 for atom 226.
Adding function of type 0 for atom 227.
Adding function of type 0 for atom 228.
Adding function of type 0 for atom 229.
Adding function of type 0 for atom 230.
Adding function of type 0 for atom 231.
Adding function of type 0 for atom 232.
Adding function of type 0 for atom 233.
Adding function of type 0 for atom 234.
Adding function of type 0 for atom 235.
Adding function of type 0 for atom 236.
Adding function of type 0 for atom 237.
Adding function of type 0 for atom 238.
Adding function of type 0 for atom 239.
Adding function of type 0 for atom 240.
Adding function of type 0 for atom 241.
Adding function of type 0 for atom 242.
Adding function of type 0 for atom 243.
Adding function of type 0 for atom 244.
Adding function of type 0 for atom 245.
Adding function of type 0 for atom 246.
Adding function of type 0 for atom 247.
Adding function of type 0 for atom 248.
Adding function of type 0 for atom 249.
Adding function of type 0 for atom 250.
Adding function of type 0 for atom 251.
Adding function of type 0 for atom 252.
Adding function of type 0 for atom 253.
Adding function of type 0 for atom 254.
Adding function of type 0 for atom 255.
JastrowBuilder::addOneBody(xmlNodePtr)
Using BsplineBuilder for one-body jastrow with B-spline functions
BsplineJastrowBuilder::put(xmlNodePtr)
BsplineJastrowBuilder::createOneBodyJastrow(xmlNodePtr)
... ParticleSet::addTable Reuse Table #1 ion0_e
... ParticleSet::addTable Reuse Table #1 ion0_e
BsplineFunctor::put(xmlNodePtr)
size = 4 parameters
cusp = 1
rcut = 0.5
Parameter Name Value
eHc_0 -0.1947549098 1 1 ON 0
eHc_1 -0.1102429918 1 1 ON 1
eHc_2 -0.05163952452 1 1 ON 2
eHc_3 -0.01917582874 1 1 ON 3
Adding function of type 0 for atom 0.
Adding function of type 0 for atom 1.
Adding function of type 0 for atom 2.
Adding function of type 0 for atom 3.
Adding function of type 0 for atom 4.
Adding function of type 0 for atom 5.
Adding function of type 0 for atom 6.
Adding function of type 0 for atom 7.
Adding function of type 0 for atom 8.
Adding function of type 0 for atom 9.
Adding function of type 0 for atom 10.
Adding function of type 0 for atom 11.
Adding function of type 0 for atom 12.
Adding function of type 0 for atom 13.
Adding function of type 0 for atom 14.
Adding function of type 0 for atom 15.
Adding function of type 0 for atom 16.
Adding function of type 0 for atom 17.
Adding function of type 0 for atom 18.
Adding function of type 0 for atom 19.
Adding function of type 0 for atom 20.
Adding function of type 0 for atom 21.
Adding function of type 0 for atom 22.
Adding function of type 0 for atom 23.
Adding function of type 0 for atom 24.
Adding function of type 0 for atom 25.
Adding function of type 0 for atom 26.
Adding function of type 0 for atom 27.
Adding function of type 0 for atom 28.
Adding function of type 0 for atom 29.
Adding function of type 0 for atom 30.
Adding function of type 0 for atom 31.
Adding function of type 0 for atom 32.
Adding function of type 0 for atom 33.
Adding function of type 0 for atom 34.
Adding function of type 0 for atom 35.
Adding function of type 0 for atom 36.
Adding function of type 0 for atom 37.
Adding function of type 0 for atom 38.
Adding function of type 0 for atom 39.
Adding function of type 0 for atom 40.
Adding function of type 0 for atom 41.
Adding function of type 0 for atom 42.
Adding function of type 0 for atom 43.
Adding function of type 0 for atom 44.
Adding function of type 0 for atom 45.
Adding function of type 0 for atom 46.
Adding function of type 0 for atom 47.
Adding function of type 0 for atom 48.
Adding function of type 0 for atom 49.
Adding function of type 0 for atom 50.
Adding function of type 0 for atom 51.
Adding function of type 0 for atom 52.
Adding function of type 0 for atom 53.
Adding function of type 0 for atom 54.
Adding function of type 0 for atom 55.
Adding function of type 0 for atom 56.
Adding function of type 0 for atom 57.
Adding function of type 0 for atom 58.
Adding function of type 0 for atom 59.
Adding function of type 0 for atom 60.
Adding function of type 0 for atom 61.
Adding function of type 0 for atom 62.
Adding function of type 0 for atom 63.
Adding function of type 0 for atom 64.
Adding function of type 0 for atom 65.
Adding function of type 0 for atom 66.
Adding function of type 0 for atom 67.
Adding function of type 0 for atom 68.
Adding function of type 0 for atom 69.
Adding function of type 0 for atom 70.
Adding function of type 0 for atom 71.
Adding function of type 0 for atom 72.
Adding function of type 0 for atom 73.
Adding function of type 0 for atom 74.
Adding function of type 0 for atom 75.
Adding function of type 0 for atom 76.
Adding function of type 0 for atom 77.
Adding function of type 0 for atom 78.
Adding function of type 0 for atom 79.
Adding function of type 0 for atom 80.
Adding function of type 0 for atom 81.
Adding function of type 0 for atom 82.
Adding function of type 0 for atom 83.
Adding function of type 0 for atom 84.
Adding function of type 0 for atom 85.
Adding function of type 0 for atom 86.
Adding function of type 0 for atom 87.
Adding function of type 0 for atom 88.
Adding function of type 0 for atom 89.
Adding function of type 0 for atom 90.
Adding function of type 0 for atom 91.
Adding function of type 0 for atom 92.
Adding function of type 0 for atom 93.
Adding function of type 0 for atom 94.
Adding function of type 0 for atom 95.
Adding function of type 0 for atom 96.
Adding function of type 0 for atom 97.
Adding function of type 0 for atom 98.
Adding function of type 0 for atom 99.
Adding function of type 0 for atom 100.
Adding function of type 0 for atom 101.
Adding function of type 0 for atom 102.
Adding function of type 0 for atom 103.
Adding function of type 0 for atom 104.
Adding function of type 0 for atom 105.
Adding function of type 0 for atom 106.
Adding function of type 0 for atom 107.
Adding function of type 0 for atom 108.
Adding function of type 0 for atom 109.
Adding function of type 0 for atom 110.
Adding function of type 0 for atom 111.
Adding function of type 0 for atom 112.
Adding function of type 0 for atom 113.
Adding function of type 0 for atom 114.
Adding function of type 0 for atom 115.
Adding function of type 0 for atom 116.
Adding function of type 0 for atom 117.
Adding function of type 0 for atom 118.
Adding function of type 0 for atom 119.
Adding function of type 0 for atom 120.
Adding function of type 0 for atom 121.
Adding function of type 0 for atom 122.
Adding function of type 0 for atom 123.
Adding function of type 0 for atom 124.
Adding function of type 0 for atom 125.
Adding function of type 0 for atom 126.
Adding function of type 0 for atom 127.
Adding function of type 0 for atom 128.
Adding function of type 0 for atom 129.
Adding function of type 0 for atom 130.
Adding function of type 0 for atom 131.
Adding function of type 0 for atom 132.
Adding function of type 0 for atom 133.
Adding function of type 0 for atom 134.
Adding function of type 0 for atom 135.
Adding function of type 0 for atom 136.
Adding function of type 0 for atom 137.
Adding function of type 0 for atom 138.
Adding function of type 0 for atom 139.
Adding function of type 0 for atom 140.
Adding function of type 0 for atom 141.
Adding function of type 0 for atom 142.
Adding function of type 0 for atom 143.
Adding function of type 0 for atom 144.
Adding function of type 0 for atom 145.
Adding function of type 0 for atom 146.
Adding function of type 0 for atom 147.
Adding function of type 0 for atom 148.
Adding function of type 0 for atom 149.
Adding function of type 0 for atom 150.
Adding function of type 0 for atom 151.
Adding function of type 0 for atom 152.
Adding function of type 0 for atom 153.
Adding function of type 0 for atom 154.
Adding function of type 0 for atom 155.
Adding function of type 0 for atom 156.
Adding function of type 0 for atom 157.
Adding function of type 0 for atom 158.
Adding function of type 0 for atom 159.
Adding function of type 0 for atom 160.
Adding function of type 0 for atom 161.
Adding function of type 0 for atom 162.
Adding function of type 0 for atom 163.
Adding function of type 0 for atom 164.
Adding function of type 0 for atom 165.
Adding function of type 0 for atom 166.
Adding function of type 0 for atom 167.
Adding function of type 0 for atom 168.
Adding function of type 0 for atom 169.
Adding function of type 0 for atom 170.
Adding function of type 0 for atom 171.
Adding function of type 0 for atom 172.
Adding function of type 0 for atom 173.
Adding function of type 0 for atom 174.
Adding function of type 0 for atom 175.
Adding function of type 0 for atom 176.
Adding function of type 0 for atom 177.
Adding function of type 0 for atom 178.
Adding function of type 0 for atom 179.
Adding function of type 0 for atom 180.
Adding function of type 0 for atom 181.
Adding function of type 0 for atom 182.
Adding function of type 0 for atom 183.
Adding function of type 0 for atom 184.
Adding function of type 0 for atom 185.
Adding function of type 0 for atom 186.
Adding function of type 0 for atom 187.
Adding function of type 0 for atom 188.
Adding function of type 0 for atom 189.
Adding function of type 0 for atom 190.
Adding function of type 0 for atom 191.
Adding function of type 0 for atom 192.
Adding function of type 0 for atom 193.
Adding function of type 0 for atom 194.
Adding function of type 0 for atom 195.
Adding function of type 0 for atom 196.
Adding function of type 0 for atom 197.
Adding function of type 0 for atom 198.
Adding function of type 0 for atom 199.
Adding function of type 0 for atom 200.
Adding function of type 0 for atom 201.
Adding function of type 0 for atom 202.
Adding function of type 0 for atom 203.
Adding function of type 0 for atom 204.
Adding function of type 0 for atom 205.
Adding function of type 0 for atom 206.
Adding function of type 0 for atom 207.
Adding function of type 0 for atom 208.
Adding function of type 0 for atom 209.
Adding function of type 0 for atom 210.
Adding function of type 0 for atom 211.
Adding function of type 0 for atom 212.
Adding function of type 0 for atom 213.
Adding function of type 0 for atom 214.
Adding function of type 0 for atom 215.
Adding function of type 0 for atom 216.
Adding function of type 0 for atom 217.
Adding function of type 0 for atom 218.
Adding function of type 0 for atom 219.
Adding function of type 0 for atom 220.
Adding function of type 0 for atom 221.
Adding function of type 0 for atom 222.
Adding function of type 0 for atom 223.
Adding function of type 0 for atom 224.
Adding function of type 0 for atom 225.
Adding function of type 0 for atom 226.
Adding function of type 0 for atom 227.
Adding function of type 0 for atom 228.
Adding function of type 0 for atom 229.
Adding function of type 0 for atom 230.
Adding function of type 0 for atom 231.
Adding function of type 0 for atom 232.
Adding function of type 0 for atom 233.
Adding function of type 0 for atom 234.
Adding function of type 0 for atom 235.
Adding function of type 0 for atom 236.
Adding function of type 0 for atom 237.
Adding function of type 0 for atom 238.
Adding function of type 0 for atom 239.
Adding function of type 0 for atom 240.
Adding function of type 0 for atom 241.
Adding function of type 0 for atom 242.
Adding function of type 0 for atom 243.
Adding function of type 0 for atom 244.
Adding function of type 0 for atom 245.
Adding function of type 0 for atom 246.
Adding function of type 0 for atom 247.
Adding function of type 0 for atom 248.
Adding function of type 0 for atom 249.
Adding function of type 0 for atom 250.
Adding function of type 0 for atom 251.
Adding function of type 0 for atom 252.
Adding function of type 0 for atom 253.
Adding function of type 0 for atom 254.
Adding function of type 0 for atom 255.
HamiltonianPool::put
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
ForceBase::ForceBase
... ParticleSet::addTable Reuse Table #0 e_e
CoulombPBCAATemp::CoulombPBCAATemp
... ParticleSet::addTable Reuse Table #0 e_e
Creating CoulombHandler with the optimal breakup.
KContainer initialised with cutoff 15.13845461
finding kc: 2.409359881 , -1
LRBreakp parameter Kc =2.409359881
Continuum approximation in k = [15.13845461,963.7439525)
PBCAA self-interaction term -63.00537383
PBCAA total constant -329.4582033
Maximum K shell 20
Number of k vectors 460
Fixed Coulomb potential for e
e-e Madelung Const. =-0.1098687632
Vtot =0
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
ForceBase::ForceBase
... ParticleSet::addTable Reuse Table #1 ion0_e
CoulombPBCABTemp::CoulombPBCABTemp
... ParticleSet::addTable Reuse Table #1 ion0_e
Clone CoulombHandler.
Constant of PBCAB 532.905659
Maximum K shell 20
Number of k vectors 460
QMCHamiltonian::addOperator IonElec to H, physical Hamiltonian
Creating Coulomb potential ion0-ion0
ForceBase::ForceBase
Distance table for AA: source/target = ion0
PBC=bulk Orthorhombic=yes
Using bounding box/reduced coordinates with
... ParticleSet::addTable Create Table #0 ion0_ion0
CoulombPBCAATemp::CoulombPBCAATemp
... ParticleSet::addTable Reuse Table #0 ion0_ion0
Clone CoulombHandler.
PBCAA self-interaction term -63.00537383
PBCAA total constant -329.4582033
Maximum K shell 20
Number of k vectors 460
Fixed Coulomb potential for ion0
e-e Madelung Const. =-0.1098687632
Vtot =-188.5283757
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
QMCHamiltonian::add2WalkerProperty added
4 to P::PropertyList
0 to P::Collectables
starting Index of the observables in P::PropertyList = 9
... ParticleSet::addTable Reuse Table #0 ion0_ion0
=========================================================
Summary of QMC systems
=========================================================
ParticleSetPool has:
ParticleSet e : 0 128 256
256
u 12.03510191 0.1598173008 11.6922873
u 11.96647385 1.864933462 0.889477796
u 1.642491741 11.59870697 1.758002687
u 2.199601991 1.311898027 11.90214436
u 0.1054613287 0.08276952503 2.242676741
u 12.30363656 1.750043467 3.823205041
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H 9.33858 4.66929 4.66929
H 10.89501 3.11286 4.66929
H 10.89501 4.66929 3.11286
H 9.33858 3.11286 6.22572
H 9.33858 4.66929 7.78215
H 10.89501 3.11286 7.78215
H 10.89501 4.66929 6.22572
H 9.33858 3.11286 9.33858
H 9.33858 4.66929 10.89501
H 10.89501 3.11286 10.89501
H 10.89501 4.66929 9.33858
H 9.33858 6.22572 0
H 9.33858 7.78215 1.55643
H 10.89501 6.22572 1.55643
H 10.89501 7.78215 0
H 9.33858 6.22572 3.11286
H 9.33858 7.78215 4.66929
H 10.89501 6.22572 4.66929
H 10.89501 7.78215 3.11286
H 9.33858 6.22572 6.22572
H 9.33858 7.78215 7.78215
H 10.89501 6.22572 7.78215
H 10.89501 7.78215 6.22572
H 9.33858 6.22572 9.33858
H 9.33858 7.78215 10.89501
H 10.89501 6.22572 10.89501
H 10.89501 7.78215 9.33858
H 9.33858 9.33858 0
H 9.33858 10.89501 1.55643
H 10.89501 9.33858 1.55643
H 10.89501 10.89501 0
H 9.33858 9.33858 3.11286
H 9.33858 10.89501 4.66929
H 10.89501 9.33858 4.66929
H 10.89501 10.89501 3.11286
H 9.33858 9.33858 6.22572
H 9.33858 10.89501 7.78215
H 10.89501 9.33858 7.78215
H 10.89501 10.89501 6.22572
H 9.33858 9.33858 9.33858
H 9.33858 10.89501 10.89501
H 10.89501 9.33858 10.89501
H 10.89501 10.89501 9.33858
Hamiltonian h0
Kinetic Kinetic energy
ElecElec CoulombPBCAA potential: e_e
IonElec CoulombPBCAB potential source: ion0
IonIon CoulombPBCAA potential: ion0_ion0
=========================================================
Start VMCSingleOMP
File Root h.4x4x4.s000 append = no
=========================================================
Walker Check Points are dumped every 180 block.
Walker Samples are dumped every 20 steps.
timestep = 1
blocks = 8
steps = 20
substeps = 1
current = 0
walkers = 0
Adding 8 walkers to 0 existing sets
Total number of walkers: 1024
Total weight: 1024
Resetting Properties of the walkers 1 x 13
CloneManager::makeClones makes 8 clones for W/Psi/H.
Cloning methods for both Psi and H are used
Initial partition of walkers 0 1 2 3 4 5 6 7 8
PbyP moves with drift, using VMCUpdatePbyPWithDriftFast
Samples are dumped in memory every 20 steps
Total Sample Size =8192
Sample Size per node=64
Sample size for thread 0 = 8
Sample size for thread 1 = 8
Sample size for thread 2 = 8
Sample size for thread 3 = 8
Sample size for thread 4 = 8
Sample size for thread 5 = 8
Sample size for thread 6 = 8
Sample size for thread 7 = 8
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 1
reference energy = -121.399
reference variance = 2.84977
====================================================
QMC Execution time = 18.28826291 secs
Creating DMCMP for the qmc driver
=========================================================
Start DMCOMP
File Root h.4x4x4.s001 append = no
=========================================================
Walker Check Points are dumped every 5050 block.
Walker Samples are dumped every 5050 steps.
timestep = 0.01
blocks = 100
steps = 50
substeps = 1
current = 0
walkers = 8
Using the current 8 walkers.
Total number of walkers: 1024
Total weight: 1024
Resetting Properties of the walkers 1 x 13
EstimatorManager::add replace LocalEnergy estimator.
DMCOMP::resetUpdateEngines
Cannot make clones again. Use existing 8 clones
Creating WalkerController: target number of walkers = 8192
Using WalkerControlMPI for dynamic population control.
START ALL OVER
WalkerControlBase parameters
maxCopy = 2
QMC counter = 1
time step = 0.01
effective time step = 0.01
trial energy = -121.3985459
reference energy = -121.3985459
Feedback = 1
reference variance = 2.84976622
target walkers = 8192
branch cutoff = 50 75
Max and mimum walkers per node= 129 13
QMC Status (BranchMode) = 00001101
Initial partition of walkers on a node: 0 8 16 24 32 40 48 56 64
Updates by particle-by-particle moves using fast gradient version
DMC moves are rejected when a node crossing is detected
SimpleFixedNodeBranch::checkParameters
Average Energy of a population = -121.471
Energy Variance = 2.77149
Fluctuating population
Persisent walkers are killed after 1 MC sweeps
BranchInterval = 1
Steps per block = 50
Number of blocks = 100
DMC Engine Initialization = 1.357445595 secs
Warmup is completed after 100
TauEff = 0.009951146435
TauEff/Tau = 0.9951146435
Etrial = -122.0653199
Running average of energy = -121.967829
Variance = 9.024251798
branch cutoff = 90.24251798 135.363777
====================================================
SimpleFixedNodeBranch::finalize after a DMC block
QMC counter = 1
time step = 0.01
effective time step = 0.00995123
trial energy = -122.053
reference energy = -122.078
reference variance = 9.02425
target walkers = 8192
branch cutoff = 90.2425 135.364
Max and mimum walkers per node= 129 13
Feedback = 1
QMC Status (BranchMode) = 00001111
====================================================
QMC Execution time = 4661.91432 secs
Total Execution time = 4680.210571 secs
=========================================================
A new xml input file : h.4x4x4.s001.cont.xml
Application 84024 resources: utime ~4396193s, stime ~1744s
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