1&FORCE_EVAL 2 METHOD QMMM 3 &DFT 4 &QS 5 METHOD AM1 6 &SE 7 &END SE 8 EPS_DEFAULT 1.0E-8 9 MAP_CONSISTENT 10 EXTRAPOLATION ASPC 11 EXTRAPOLATION_ORDER 2 12 &END QS 13 &SCF 14 SCF_GUESS ATOMIC 15 MAX_SCF 40 16 &OT 17 MINIMIZER CG 18 PRECONDITIONER NONE 19 &END 20 &END SCF 21 &END DFT 22 &MM 23 &FORCEFIELD 24 &NONBONDED 25 &TERSOFF 26 ATOMS Si Si 27 &END TERSOFF 28 &END NONBONDED 29 &END FORCEFIELD 30 &POISSON 31 &EWALD 32 EWALD_TYPE none 33 &END 34 &END 35 &END MM 36 &QMMM 37 &CELL 38 A 16.0 0.0 0.0 39 B 0.0 16.0 0.0 40 C 0.0 0.0 16.0 41 &END CELL 42 ECOUPL NONE 43 USE_GEEP_LIB 9 44 &MM_KIND SI 45 RADIUS 1.20 46 &END MM_KIND 47 &PRINT 48 &QMMM_CHARGES 49 &END QMMM_CHARGES 50 &END PRINT 51 &QM_KIND Si 52 MM_INDEX 180 181 175 176 53 MM_INDEX 182 178 177 179 54 MM_INDEX 148 150 184 188 55 MM_INDEX 183 211 172 143 56 MM_INDEX 170 173 209 54 57 MM_INDEX 52 48 171 337 58 MM_INDEX 306 208 212 213 59 MM_INDEX 203 174 309 305 60 MM_INDEX 308 298 303 61 &END QM_KIND 62 # Link 63 &LINK 64 LINK_TYPE IMOMM 65 QM_INDEX 54 66 MM_INDEX 83 67 ALPHA_IMOMM 1.5684077 68 &END LINK 69 &LINK 70 LINK_TYPE IMOMM 71 QM_INDEX 52 72 MM_INDEX 53 73 ALPHA_IMOMM 1.5684077 74 &END LINK 75 &LINK 76 LINK_TYPE IMOMM 77 QM_INDEX 52 78 MM_INDEX 47 79 ALPHA_IMOMM 1.5684077 80 &END LINK 81 &LINK 82 LINK_TYPE IMOMM 83 QM_INDEX 48 84 MM_INDEX 43 85 ALPHA_IMOMM 1.5684077 86 &END LINK 87 &LINK 88 LINK_TYPE IMOMM 89 QM_INDEX 212 90 MM_INDEX 214 91 ALPHA_IMOMM 1.5684077 92 &END LINK 93 &LINK 94 LINK_TYPE IMOMM 95 QM_INDEX 212 96 MM_INDEX 207 97 ALPHA_IMOMM 1.5684077 98 &END LINK 99 &LINK 100 LINK_TYPE IMOMM 101 QM_INDEX 172 102 MM_INDEX 167 103 ALPHA_IMOMM 1.5684077 104 &END LINK 105 &LINK 106 LINK_TYPE IMOMM 107 QM_INDEX 172 108 MM_INDEX 168 109 ALPHA_IMOMM 1.5684077 110 &END LINK 111 &LINK 112 LINK_TYPE IMOMM 113 QM_INDEX 174 114 MM_INDEX 329 115 ALPHA_IMOMM 1.5684077 116 &END LINK 117 &LINK 118 LINK_TYPE IMOMM 119 QM_INDEX 173 120 MM_INDEX 169 121 ALPHA_IMOMM 1.5684077 122 &END LINK 123 &LINK 124 LINK_TYPE IMOMM 125 QM_INDEX 143 126 MM_INDEX 138 127 ALPHA_IMOMM 1.5684077 128 &END LINK 129 &LINK 130 LINK_TYPE IMOMM 131 QM_INDEX 170 132 MM_INDEX 46 133 ALPHA_IMOMM 1.5684077 134 &END LINK 135 &LINK 136 LINK_TYPE IMOMM 137 QM_INDEX 203 138 MM_INDEX 205 139 ALPHA_IMOMM 1.5684077 140 &END LINK 141 &LINK 142 LINK_TYPE IMOMM 143 QM_INDEX 183 144 MM_INDEX 217 145 ALPHA_IMOMM 1.5684077 146 &END LINK 147 &LINK 148 LINK_TYPE IMOMM 149 QM_INDEX 213 150 MM_INDEX 210 151 ALPHA_IMOMM 1.5684077 152 &END LINK 153 &LINK 154 LINK_TYPE IMOMM 155 QM_INDEX 209 156 MM_INDEX 80 157 ALPHA_IMOMM 1.5684077 158 &END LINK 159 &LINK 160 LINK_TYPE IMOMM 161 QM_INDEX 208 162 MM_INDEX 330 163 ALPHA_IMOMM 1.5684077 164 &END LINK 165 &LINK 166 LINK_TYPE IMOMM 167 QM_INDEX 337 168 MM_INDEX 341 169 ALPHA_IMOMM 1.5684077 170 &END LINK 171 &LINK 172 LINK_TYPE IMOMM 173 QM_INDEX 211 174 MM_INDEX 216 175 ALPHA_IMOMM 1.5684077 176 &END LINK 177 &LINK 178 LINK_TYPE IMOMM 179 QM_INDEX 188 180 MM_INDEX 190 181 ALPHA_IMOMM 1.5684077 182 &END LINK 183 &LINK 184 LINK_TYPE IMOMM 185 QM_INDEX 188 186 MM_INDEX 189 187 ALPHA_IMOMM 1.5684077 188 &END LINK 189 &LINK 190 LINK_TYPE IMOMM 191 QM_INDEX 148 192 MM_INDEX 144 193 ALPHA_IMOMM 1.5684077 194 &END LINK 195 &LINK 196 LINK_TYPE IMOMM 197 QM_INDEX 148 198 MM_INDEX 149 199 ALPHA_IMOMM 1.5684077 200 &END LINK 201 &LINK 202 LINK_TYPE IMOMM 203 QM_INDEX 298 204 MM_INDEX 301 205 ALPHA_IMOMM 1.5684077 206 &END LINK 207 &LINK 208 LINK_TYPE IMOMM 209 QM_INDEX 303 210 MM_INDEX 331 211 ALPHA_IMOMM 1.5684077 212 &END LINK 213 &LINK 214 LINK_TYPE IMOMM 215 QM_INDEX 184 216 MM_INDEX 313 217 ALPHA_IMOMM 1.5684077 218 &END LINK 219 &LINK 220 LINK_TYPE IMOMM 221 QM_INDEX 178 222 MM_INDEX 56 223 ALPHA_IMOMM 1.5684077 224 &END LINK 225 &LINK 226 LINK_TYPE IMOMM 227 QM_INDEX 308 228 MM_INDEX 310 229 ALPHA_IMOMM 1.5684077 230 &END LINK 231 &LINK 232 LINK_TYPE IMOMM 233 QM_INDEX 150 234 MM_INDEX 274 235 ALPHA_IMOMM 1.5684077 236 &END LINK 237 &LINK 238 LINK_TYPE IMOMM 239 QM_INDEX 309 240 MM_INDEX 307 241 ALPHA_IMOMM 1.5684077 242 &END LINK 243 &LINK 244 LINK_TYPE IMOMM 245 QM_INDEX 308 246 MM_INDEX 304 247 ALPHA_IMOMM 1.5684077 248 &END LINK 249 &LINK 250 LINK_TYPE IMOMM 251 QM_INDEX 306 252 MM_INDEX 311 253 ALPHA_IMOMM 1.5684077 254 &END LINK 255 &LINK 256 LINK_TYPE IMOMM 257 QM_INDEX 305 258 MM_INDEX 271 259 ALPHA_IMOMM 1.5684077 260 &END LINK 261 &LINK 262 LINK_TYPE IMOMM 263 QM_INDEX 171 264 MM_INDEX 142 265 ALPHA_IMOMM 1.5684077 266 &END LINK 267 &LINK 268 LINK_TYPE IMOMM 269 QM_INDEX 179 270 MM_INDEX 151 271 ALPHA_IMOMM 1.5684077 272 &END LINK 273 &LINK 274 LINK_TYPE IMOMM 275 QM_INDEX 177 276 MM_INDEX 22 277 ALPHA_IMOMM 1.5684077 278 &END LINK 279 # Fine Link 280 &END QMMM 281 &SUBSYS 282 &CELL 283 A 21.7236 0. 0. 284 B 0. 21.7236 0. 285 C 0. 0. 21.7236 286 &END CELL 287 &COORD 288Si 0.000000 0.000000 0.000000 289Si 0.000000 2.715450 2.715450 290Si 2.715450 0.000000 2.715450 291Si 2.715450 2.715450 0.000000 292Si 1.357725 1.357725 1.357725 293Si 4.073175 4.073175 1.357725 294Si 1.357725 4.073175 4.073175 295Si 4.073175 1.357725 4.073175 296Si 0.000000 0.000000 5.430900 297Si 0.000000 2.715450 8.146350 298Si 2.715450 0.000000 8.146350 299Si 2.715450 2.715450 5.430900 300Si 1.357725 1.357725 6.788625 301Si 4.073175 4.073175 6.788625 302Si 1.357725 4.073175 9.504075 303Si 4.073175 1.357725 9.504075 304Si 0.000000 0.000000 10.861800 305Si 0.000000 2.715450 13.577250 306Si 2.715450 0.000000 13.577250 307Si 2.715450 2.715450 10.861800 308Si 1.357725 1.357725 12.219525 309Si 4.073175 4.073175 12.219525 310Si 1.357725 4.073175 14.934975 311Si 4.073175 1.357725 14.934975 312Si 0.000000 0.000000 16.292700 313Si 0.000000 2.715450 19.008150 314Si 2.715450 0.000000 19.008150 315Si 2.715450 2.715450 16.292700 316Si 1.357725 1.357725 17.650425 317Si 4.073175 4.073175 17.650425 318Si 1.357725 4.073175 20.365875 319Si 4.073175 1.357725 20.365875 320Si 0.000000 5.430900 0.000000 321Si 0.000000 8.146350 2.715450 322Si 2.715450 5.430900 2.715450 323Si 2.715450 8.146350 0.000000 324Si 1.357725 6.788625 1.357725 325Si 4.073175 9.504075 1.357725 326Si 1.357725 9.504075 4.073175 327Si 4.073175 6.788625 4.073175 328Si 0.000000 5.430900 5.430900 329Si 0.000000 8.146350 8.146350 330Si 2.715450 5.430900 8.146350 331Si 2.715450 8.146350 5.430900 332Si 1.357725 6.788625 6.788625 333Si 4.073175 9.504075 6.788625 334Si 1.357725 9.504075 9.504075 335Si 4.073175 6.788625 9.504075 336Si 0.000000 5.430900 10.861800 337Si 0.000000 8.146350 13.577250 338Si 2.715450 5.430900 13.577250 339Si 2.715450 8.146350 10.861800 340Si 1.357725 6.788625 12.219525 341Si 4.073175 9.504075 12.219525 342Si 1.357725 9.504075 14.934975 343Si 4.073175 6.788625 14.934975 344Si 0.000000 5.430900 16.292700 345Si 0.000000 8.146350 19.008150 346Si 2.715450 5.430900 19.008150 347Si 2.715450 8.146350 16.292700 348Si 1.357725 6.788625 17.650425 349Si 4.073175 9.504075 17.650425 350Si 1.357725 9.504075 20.365875 351Si 4.073175 6.788625 20.365875 352Si 0.000000 10.861800 0.000000 353Si 0.000000 13.577250 2.715450 354Si 2.715450 10.861800 2.715450 355Si 2.715450 13.577250 0.000000 356Si 1.357725 12.219525 1.357725 357Si 4.073175 14.934975 1.357725 358Si 1.357725 14.934975 4.073175 359Si 4.073175 12.219525 4.073175 360Si 0.000000 10.861800 5.430900 361Si 0.000000 13.577250 8.146350 362Si 2.715450 10.861800 8.146350 363Si 2.715450 13.577250 5.430900 364Si 1.357725 12.219525 6.788625 365Si 4.073175 14.934975 6.788625 366Si 1.357725 14.934975 9.504075 367Si 4.073175 12.219525 9.504075 368Si 0.000000 10.861800 10.861800 369Si 0.000000 13.577250 13.577250 370Si 2.715450 10.861800 13.577250 371Si 2.715450 13.577250 10.861800 372Si 1.357725 12.219525 12.219525 373Si 4.073175 14.934975 12.219525 374Si 1.357725 14.934975 14.934975 375Si 4.073175 12.219525 14.934975 376Si 0.000000 10.861800 16.292700 377Si 0.000000 13.577250 19.008150 378Si 2.715450 10.861800 19.008150 379Si 2.715450 13.577250 16.292700 380Si 1.357725 12.219525 17.650425 381Si 4.073175 14.934975 17.650425 382Si 1.357725 14.934975 20.365875 383Si 4.073175 12.219525 20.365875 384Si 0.000000 16.292700 0.000000 385Si 0.000000 19.008150 2.715450 386Si 2.715450 16.292700 2.715450 387Si 2.715450 19.008150 0.000000 388Si 1.357725 17.650425 1.357725 389Si 4.073175 20.365875 1.357725 390Si 1.357725 20.365875 4.073175 391Si 4.073175 17.650425 4.073175 392Si 0.000000 16.292700 5.430900 393Si 0.000000 19.008150 8.146350 394Si 2.715450 16.292700 8.146350 395Si 2.715450 19.008150 5.430900 396Si 1.357725 17.650425 6.788625 397Si 4.073175 20.365875 6.788625 398Si 1.357725 20.365875 9.504075 399Si 4.073175 17.650425 9.504075 400Si 0.000000 16.292700 10.861800 401Si 0.000000 19.008150 13.577250 402Si 2.715450 16.292700 13.577250 403Si 2.715450 19.008150 10.861800 404Si 1.357725 17.650425 12.219525 405Si 4.073175 20.365875 12.219525 406Si 1.357725 20.365875 14.934975 407Si 4.073175 17.650425 14.934975 408Si 0.000000 16.292700 16.292700 409Si 0.000000 19.008150 19.008150 410Si 2.715450 16.292700 19.008150 411Si 2.715450 19.008150 16.292700 412Si 1.357725 17.650425 17.650425 413Si 4.073175 20.365875 17.650425 414Si 1.357725 20.365875 20.365875 415Si 4.073175 17.650425 20.365875 416Si 5.430900 0.000000 0.000000 417Si 5.430900 2.715450 2.715450 418Si 8.146350 0.000000 2.715450 419Si 8.146350 2.715450 0.000000 420Si 6.788625 1.357725 1.357725 421Si 9.504075 4.073175 1.357725 422Si 6.788625 4.073175 4.073175 423Si 9.504075 1.357725 4.073175 424Si 5.430900 0.000000 5.430900 425Si 5.430900 2.715450 8.146350 426Si 8.146350 0.000000 8.146350 427Si 8.146350 2.715450 5.430900 428Si 6.788625 1.357725 6.788625 429Si 9.504075 4.073175 6.788625 430Si 6.788625 4.073175 9.504075 431Si 9.504075 1.357725 9.504075 432Si 5.430900 0.000000 10.861800 433Si 5.430900 2.715450 13.577250 434Si 8.146350 0.000000 13.577250 435Si 8.146350 2.715450 10.861800 436Si 6.788625 1.357725 12.219525 437Si 9.504075 4.073175 12.219525 438Si 6.788625 4.073175 14.934975 439Si 9.504075 1.357725 14.934975 440Si 5.430900 0.000000 16.292700 441Si 5.430900 2.715450 19.008150 442Si 8.146350 0.000000 19.008150 443Si 8.146350 2.715450 16.292700 444Si 6.788625 1.357725 17.650425 445Si 9.504075 4.073175 17.650425 446Si 6.788625 4.073175 20.365875 447Si 9.504075 1.357725 20.365875 448Si 5.430900 5.430900 0.000000 449Si 5.430900 8.146350 2.715450 450Si 8.146350 5.430900 2.715450 451Si 8.146350 8.146350 0.000000 452Si 6.788625 6.788625 1.357725 453Si 9.504075 9.504075 1.357725 454Si 6.788625 9.504075 4.073175 455Si 9.504075 6.788625 4.073175 456Si 5.430900 5.430900 5.430900 457Si 5.430900 8.146350 8.146350 458Si 8.146350 5.430900 8.146350 459Si 8.146350 8.146350 5.430900 460Si 6.788625 6.788625 6.788625 461Si 9.504075 9.504075 6.788625 462Si 6.788625 9.504075 9.504075 463Si 9.504075 6.788625 9.504075 464Si 5.430900 5.430900 10.861800 465Si 5.430900 8.146350 13.577250 466Si 8.146350 5.430900 13.577250 467Si 8.146350 8.146350 10.861800 468Si 6.788625 6.788625 12.219525 469Si 9.504075 9.504075 12.219525 470Si 6.788625 9.504075 14.934975 471Si 9.504075 6.788625 14.934975 472Si 5.430900 5.430900 16.292700 473Si 5.430900 8.146350 19.008150 474Si 8.146350 5.430900 19.008150 475Si 8.146350 8.146350 16.292700 476Si 6.788625 6.788625 17.650425 477Si 9.504075 9.504075 17.650425 478Si 6.788625 9.504075 20.365875 479Si 9.504075 6.788625 20.365875 480Si 5.430900 10.861800 0.000000 481Si 5.430900 13.577250 2.715450 482Si 8.146350 10.861800 2.715450 483Si 8.146350 13.577250 0.000000 484Si 6.788625 12.219525 1.357725 485Si 9.504075 14.934975 1.357725 486Si 6.788625 14.934975 4.073175 487Si 9.504075 12.219525 4.073175 488Si 5.430900 10.861800 5.430900 489Si 5.430900 13.577250 8.146350 490Si 8.146350 10.861800 8.146350 491Si 8.146350 13.577250 5.430900 492Si 6.788625 12.219525 6.788625 493Si 9.504075 14.934975 6.788625 494Si 6.788625 14.934975 9.504075 495Si 9.504075 12.219525 9.504075 496Si 5.430900 10.861800 10.861800 497Si 5.430900 13.577250 13.577250 498Si 8.146350 10.861800 13.577250 499Si 8.146350 13.577250 10.861800 500Si 6.788625 12.219525 12.219525 501Si 9.504075 14.934975 12.219525 502Si 6.788625 14.934975 14.934975 503Si 9.504075 12.219525 14.934975 504Si 5.430900 10.861800 16.292700 505Si 5.430900 13.577250 19.008150 506Si 8.146350 10.861800 19.008150 507Si 8.146350 13.577250 16.292700 508Si 6.788625 12.219525 17.650425 509Si 9.504075 14.934975 17.650425 510Si 6.788625 14.934975 20.365875 511Si 9.504075 12.219525 20.365875 512Si 5.430900 16.292700 0.000000 513Si 5.430900 19.008150 2.715450 514Si 8.146350 16.292700 2.715450 515Si 8.146350 19.008150 0.000000 516Si 6.788625 17.650425 1.357725 517Si 9.504075 20.365875 1.357725 518Si 6.788625 20.365875 4.073175 519Si 9.504075 17.650425 4.073175 520Si 5.430900 16.292700 5.430900 521Si 5.430900 19.008150 8.146350 522Si 8.146350 16.292700 8.146350 523Si 8.146350 19.008150 5.430900 524Si 6.788625 17.650425 6.788625 525Si 9.504075 20.365875 6.788625 526Si 6.788625 20.365875 9.504075 527Si 9.504075 17.650425 9.504075 528Si 5.430900 16.292700 10.861800 529Si 5.430900 19.008150 13.577250 530Si 8.146350 16.292700 13.577250 531Si 8.146350 19.008150 10.861800 532Si 6.788625 17.650425 12.219525 533Si 9.504075 20.365875 12.219525 534Si 6.788625 20.365875 14.934975 535Si 9.504075 17.650425 14.934975 536Si 5.430900 16.292700 16.292700 537Si 5.430900 19.008150 19.008150 538Si 8.146350 16.292700 19.008150 539Si 8.146350 19.008150 16.292700 540Si 6.788625 17.650425 17.650425 541Si 9.504075 20.365875 17.650425 542Si 6.788625 20.365875 20.365875 543Si 9.504075 17.650425 20.365875 544Si 10.861800 0.000000 0.000000 545Si 10.861800 2.715450 2.715450 546Si 13.577250 0.000000 2.715450 547Si 13.577250 2.715450 0.000000 548Si 12.219525 1.357725 1.357725 549Si 14.934975 4.073175 1.357725 550Si 12.219525 4.073175 4.073175 551Si 14.934975 1.357725 4.073175 552Si 10.861800 0.000000 5.430900 553Si 10.861800 2.715450 8.146350 554Si 13.577250 0.000000 8.146350 555Si 13.577250 2.715450 5.430900 556Si 12.219525 1.357725 6.788625 557Si 14.934975 4.073175 6.788625 558Si 12.219525 4.073175 9.504075 559Si 14.934975 1.357725 9.504075 560Si 10.861800 0.000000 10.861800 561Si 10.861800 2.715450 13.577250 562Si 13.577250 0.000000 13.577250 563Si 13.577250 2.715450 10.861800 564Si 12.219525 1.357725 12.219525 565Si 14.934975 4.073175 12.219525 566Si 12.219525 4.073175 14.934975 567Si 14.934975 1.357725 14.934975 568Si 10.861800 0.000000 16.292700 569Si 10.861800 2.715450 19.008150 570Si 13.577250 0.000000 19.008150 571Si 13.577250 2.715450 16.292700 572Si 12.219525 1.357725 17.650425 573Si 14.934975 4.073175 17.650425 574Si 12.219525 4.073175 20.365875 575Si 14.934975 1.357725 20.365875 576Si 10.861800 5.430900 0.000000 577Si 10.861800 8.146350 2.715450 578Si 13.577250 5.430900 2.715450 579Si 13.577250 8.146350 0.000000 580Si 12.219525 6.788625 1.357725 581Si 14.934975 9.504075 1.357725 582Si 12.219525 9.504075 4.073175 583Si 14.934975 6.788625 4.073175 584Si 10.861800 5.430900 5.430900 585Si 10.861800 8.146350 8.146350 586Si 13.577250 5.430900 8.146350 587Si 13.577250 8.146350 5.430900 588Si 12.219525 6.788625 6.788625 589Si 14.934975 9.504075 6.788625 590Si 12.219525 9.504075 9.504075 591Si 14.934975 6.788625 9.504075 592Si 10.861800 5.430900 10.861800 593Si 10.861800 8.146350 13.577250 594Si 13.577250 5.430900 13.577250 595Si 13.577250 8.146350 10.861800 596Si 12.219525 6.788625 12.219525 597Si 14.934975 9.504075 12.219525 598Si 12.219525 9.504075 14.934975 599Si 14.934975 6.788625 14.934975 600Si 10.861800 5.430900 16.292700 601Si 10.861800 8.146350 19.008150 602Si 13.577250 5.430900 19.008150 603Si 13.577250 8.146350 16.292700 604Si 12.219525 6.788625 17.650425 605Si 14.934975 9.504075 17.650425 606Si 12.219525 9.504075 20.365875 607Si 14.934975 6.788625 20.365875 608Si 10.861800 10.861800 0.000000 609Si 10.861800 13.577250 2.715450 610Si 13.577250 10.861800 2.715450 611Si 13.577250 13.577250 0.000000 612Si 12.219525 12.219525 1.357725 613Si 14.934975 14.934975 1.357725 614Si 12.219525 14.934975 4.073175 615Si 14.934975 12.219525 4.073175 616Si 10.861800 10.861800 5.430900 617Si 10.861800 13.577250 8.146350 618Si 13.577250 10.861800 8.146350 619Si 13.577250 13.577250 5.430900 620Si 12.219525 12.219525 6.788625 621Si 14.934975 14.934975 6.788625 622Si 12.219525 14.934975 9.504075 623Si 14.934975 12.219525 9.504075 624Si 10.861800 10.861800 10.861800 625Si 10.861800 13.577250 13.577250 626Si 13.577250 10.861800 13.577250 627Si 13.577250 13.577250 10.861800 628Si 12.219525 12.219525 12.219525 629Si 14.934975 14.934975 12.219525 630Si 12.219525 14.934975 14.934975 631Si 14.934975 12.219525 14.934975 632Si 10.861800 10.861800 16.292700 633Si 10.861800 13.577250 19.008150 634Si 13.577250 10.861800 19.008150 635Si 13.577250 13.577250 16.292700 636Si 12.219525 12.219525 17.650425 637Si 14.934975 14.934975 17.650425 638Si 12.219525 14.934975 20.365875 639Si 14.934975 12.219525 20.365875 640Si 10.861800 16.292700 0.000000 641Si 10.861800 19.008150 2.715450 642Si 13.577250 16.292700 2.715450 643Si 13.577250 19.008150 0.000000 644Si 12.219525 17.650425 1.357725 645Si 14.934975 20.365875 1.357725 646Si 12.219525 20.365875 4.073175 647Si 14.934975 17.650425 4.073175 648Si 10.861800 16.292700 5.430900 649Si 10.861800 19.008150 8.146350 650Si 13.577250 16.292700 8.146350 651Si 13.577250 19.008150 5.430900 652Si 12.219525 17.650425 6.788625 653Si 14.934975 20.365875 6.788625 654Si 12.219525 20.365875 9.504075 655Si 14.934975 17.650425 9.504075 656Si 10.861800 16.292700 10.861800 657Si 10.861800 19.008150 13.577250 658Si 13.577250 16.292700 13.577250 659Si 13.577250 19.008150 10.861800 660Si 12.219525 17.650425 12.219525 661Si 14.934975 20.365875 12.219525 662Si 12.219525 20.365875 14.934975 663Si 14.934975 17.650425 14.934975 664Si 10.861800 16.292700 16.292700 665Si 10.861800 19.008150 19.008150 666Si 13.577250 16.292700 19.008150 667Si 13.577250 19.008150 16.292700 668Si 12.219525 17.650425 17.650425 669Si 14.934975 20.365875 17.650425 670Si 12.219525 20.365875 20.365875 671Si 14.934975 17.650425 20.365875 672Si 16.292700 0.000000 0.000000 673Si 16.292700 2.715450 2.715450 674Si 19.008150 0.000000 2.715450 675Si 19.008150 2.715450 0.000000 676Si 17.650425 1.357725 1.357725 677Si 20.365875 4.073175 1.357725 678Si 17.650425 4.073175 4.073175 679Si 20.365875 1.357725 4.073175 680Si 16.292700 0.000000 5.430900 681Si 16.292700 2.715450 8.146350 682Si 19.008150 0.000000 8.146350 683Si 19.008150 2.715450 5.430900 684Si 17.650425 1.357725 6.788625 685Si 20.365875 4.073175 6.788625 686Si 17.650425 4.073175 9.504075 687Si 20.365875 1.357725 9.504075 688Si 16.292700 0.000000 10.861800 689Si 16.292700 2.715450 13.577250 690Si 19.008150 0.000000 13.577250 691Si 19.008150 2.715450 10.861800 692Si 17.650425 1.357725 12.219525 693Si 20.365875 4.073175 12.219525 694Si 17.650425 4.073175 14.934975 695Si 20.365875 1.357725 14.934975 696Si 16.292700 0.000000 16.292700 697Si 16.292700 2.715450 19.008150 698Si 19.008150 0.000000 19.008150 699Si 19.008150 2.715450 16.292700 700Si 17.650425 1.357725 17.650425 701Si 20.365875 4.073175 17.650425 702Si 17.650425 4.073175 20.365875 703Si 20.365875 1.357725 20.365875 704Si 16.292700 5.430900 0.000000 705Si 16.292700 8.146350 2.715450 706Si 19.008150 5.430900 2.715450 707Si 19.008150 8.146350 0.000000 708Si 17.650425 6.788625 1.357725 709Si 20.365875 9.504075 1.357725 710Si 17.650425 9.504075 4.073175 711Si 20.365875 6.788625 4.073175 712Si 16.292700 5.430900 5.430900 713Si 16.292700 8.146350 8.146350 714Si 19.008150 5.430900 8.146350 715Si 19.008150 8.146350 5.430900 716Si 17.650425 6.788625 6.788625 717Si 20.365875 9.504075 6.788625 718Si 17.650425 9.504075 9.504075 719Si 20.365875 6.788625 9.504075 720Si 16.292700 5.430900 10.861800 721Si 16.292700 8.146350 13.577250 722Si 19.008150 5.430900 13.577250 723Si 19.008150 8.146350 10.861800 724Si 17.650425 6.788625 12.219525 725Si 20.365875 9.504075 12.219525 726Si 17.650425 9.504075 14.934975 727Si 20.365875 6.788625 14.934975 728Si 16.292700 5.430900 16.292700 729Si 16.292700 8.146350 19.008150 730Si 19.008150 5.430900 19.008150 731Si 19.008150 8.146350 16.292700 732Si 17.650425 6.788625 17.650425 733Si 20.365875 9.504075 17.650425 734Si 17.650425 9.504075 20.365875 735Si 20.365875 6.788625 20.365875 736Si 16.292700 10.861800 0.000000 737Si 16.292700 13.577250 2.715450 738Si 19.008150 10.861800 2.715450 739Si 19.008150 13.577250 0.000000 740Si 17.650425 12.219525 1.357725 741Si 20.365875 14.934975 1.357725 742Si 17.650425 14.934975 4.073175 743Si 20.365875 12.219525 4.073175 744Si 16.292700 10.861800 5.430900 745Si 16.292700 13.577250 8.146350 746Si 19.008150 10.861800 8.146350 747Si 19.008150 13.577250 5.430900 748Si 17.650425 12.219525 6.788625 749Si 20.365875 14.934975 6.788625 750Si 17.650425 14.934975 9.504075 751Si 20.365875 12.219525 9.504075 752Si 16.292700 10.861800 10.861800 753Si 16.292700 13.577250 13.577250 754Si 19.008150 10.861800 13.577250 755Si 19.008150 13.577250 10.861800 756Si 17.650425 12.219525 12.219525 757Si 20.365875 14.934975 12.219525 758Si 17.650425 14.934975 14.934975 759Si 20.365875 12.219525 14.934975 760Si 16.292700 10.861800 16.292700 761Si 16.292700 13.577250 19.008150 762Si 19.008150 10.861800 19.008150 763Si 19.008150 13.577250 16.292700 764Si 17.650425 12.219525 17.650425 765Si 20.365875 14.934975 17.650425 766Si 17.650425 14.934975 20.365875 767Si 20.365875 12.219525 20.365875 768Si 16.292700 16.292700 0.000000 769Si 16.292700 19.008150 2.715450 770Si 19.008150 16.292700 2.715450 771Si 19.008150 19.008150 0.000000 772Si 17.650425 17.650425 1.357725 773Si 20.365875 20.365875 1.357725 774Si 17.650425 20.365875 4.073175 775Si 20.365875 17.650425 4.073175 776Si 16.292700 16.292700 5.430900 777Si 16.292700 19.008150 8.146350 778Si 19.008150 16.292700 8.146350 779Si 19.008150 19.008150 5.430900 780Si 17.650425 17.650425 6.788625 781Si 20.365875 20.365875 6.788625 782Si 17.650425 20.365875 9.504075 783Si 20.365875 17.650425 9.504075 784Si 16.292700 16.292700 10.861800 785Si 16.292700 19.008150 13.577250 786Si 19.008150 16.292700 13.577250 787Si 19.008150 19.008150 10.861800 788Si 17.650425 17.650425 12.219525 789Si 20.365875 20.365875 12.219525 790Si 17.650425 20.365875 14.934975 791Si 20.365875 17.650425 14.934975 792Si 16.292700 16.292700 16.292700 793Si 16.292700 19.008150 19.008150 794Si 19.008150 16.292700 19.008150 795Si 19.008150 19.008150 16.292700 796Si 17.650425 17.650425 17.650425 797Si 20.365875 20.365875 17.650425 798Si 17.650425 20.365875 20.365875 799Si 20.365875 17.650425 20.365875 800 &END COORD 801 &PRINT 802 &ATOMIC_COORDINATES 803 &END 804 &INTERATOMIC_DISTANCES OFF 805 &END 806 &END 807 &END SUBSYS 808&END FORCE_EVAL 809&GLOBAL 810 PROJECT Si_tersoff_qmmm 811 RUN_TYPE MD 812 PRINT_LEVEL LOW 813&END GLOBAL 814&MOTION 815 &PRINT 816 &FORCES OFF 817 &END FORCES 818 &VELOCITIES OFF 819 &END 820 &RESTART OFF 821 &END 822 &RESTART_HISTORY OFF 823 &END 824 &END 825 &MD 826 ENSEMBLE NVE 827 STEPS 3 828 TIMESTEP 1.0 829 TEMPERATURE 300.0 830 &END MD 831&END MOTION 832