======================= Mission Statement ======================= Free energy will be minimized for defect "../Data/config.amorphous" using WOON pair potential with RCUT = 2.500000 = 8.512500 A under "constant_S" mode. | 0.00000 0.00000 0.00000 | sout[MPa] = | 0.00000 0.00000 0.00000 | | 0.00000 0.00000 0.00000 | The defect will be benchmarked against perfect crystal (BENCHMARK_NP = 256) at P = 0: benchmarked lattice constant = 1.553508 = 5.289694 A, benchmarked volume per particle = 0.937304 = 0.023743 A^3, benchmarked energy per particle = -7.476478 = -0.077184 eV, benchmark done. Allocating memories for maximum of 864 particles. Loading initial configuration from "../Data/config.amorphous" complete. Found 864 particles. | 32.37082 -0.03806 0.19112 | Initial H[A] = | -0.03806 32.34719 0.12567 | | 0.19112 0.12567 32.28267 | Total supercell volume = 856.221242 = 33801.606903 A^3. Defect "../Data/config.amorphous" generated successfully on the computer. Particles within distance 10.000 A of original particle 0 would be recorded in "../Data/config.amorphous.u" before minimization and "../Data/config.amorphous.r" after minimization, in .pdb format that can be viewed by Rasmol (freeware). ******************** Before Minimization ******************** The total energy = -60.680451 eV, energy/atom = -0.070232 eV, so the defect formation energy (unrelaxed) = -60.680451 - 864 x -0.077184 = 6.006850 eV. (free energy reference is perfect crystal at zero stress) The total volume = 33801.607 A^3, volume/atom = 39.122230 A^3, so the excess volume (unrelaxed) = 33801.606903 - 864 x 37.002545 = 1831.408127 A^3. (volume reference is perfect crystal at zero stress) | 0.01463 -0.00176 0.00180 | Initial stress[MPa] = | -0.00176 0.01493 -0.00158 | | 0.00180 -0.00158 0.01503 | -------- shadow positioning around tag particle 0 -------- neigh index D[A] Dx[A] Dy[A] Dz[A] ---------------------------------------------------------- 1 52 1.25557 1.15741 0.19921 0.44405 2 559 2.78385 -2.20841 -0.13095 1.68985 3 493 2.86927 -0.52899 -2.17424 -1.79599 4 736 3.21753 -0.07026 1.36660 -2.91204 5 585 3.82317 -0.53426 -3.33944 1.78306 6 567 3.84003 -2.46741 2.87760 -0.61410 7 664 3.97095 0.76428 3.84962 0.60392 8 527 3.99134 2.76800 -0.91690 -2.72549 9 289 3.99703 0.17022 1.74719 3.59091 10 373 4.04645 -3.73213 -0.46123 -1.49406 11 644 4.16244 2.64124 -3.20995 0.21442 12 646 4.44913 3.24832 2.55604 -1.64615 13 445 4.56332 2.48450 -1.48243 3.52897 14 84 4.77484 4.75135 -0.19288 0.43187 15 178 5.24692 3.72922 2.22567 2.94439 16 854 5.29106 -0.91322 -1.39365 5.02186 17 239 5.34692 -3.94758 -3.56599 0.53840 18 219 5.73604 -2.61335 -0.64007 -5.06585 19 33 5.77017 -5.38076 1.73705 1.15103 20 591 5.92332 -0.72991 5.19065 -2.75863 21 40 5.95314 -1.17471 -5.70742 -1.21871 22 459 6.00798 2.05383 -4.80473 -2.96516 23 273 6.08962 -3.51901 -3.75271 -3.25840 24 651 6.09883 -3.40617 1.51089 4.82814 25 70 6.13575 -3.41521 4.35184 2.65430 26 539 6.27979 0.91467 -0.29572 -6.20578 27 596 6.28172 -5.19830 -1.21320 3.31146 28 729 6.40121 -0.35698 -3.59417 -5.28488 29 862 6.42695 -2.38392 3.02493 -5.14514 30 577 6.54450 -0.09148 5.27613 3.87100 31 669 6.59057 1.94753 3.96830 -4.88829 32 770 6.60081 -5.47930 2.43932 -2.75638 33 843 6.68416 -3.20358 -4.07631 4.21885 34 821 6.75774 5.36354 -3.36861 -2.35627 35 27 6.85138 -1.62729 6.63756 0.48591 36 628 6.86160 2.27248 0.86871 6.41582 37 611 6.88053 1.14913 -6.63291 1.42329 38 380 6.94757 4.28008 1.06211 -5.36858 39 179 6.98659 0.42082 -4.99867 4.86299 40 416 6.99283 2.53167 6.33796 -1.52336 41 379 7.05628 3.71795 -4.99261 3.32290 42 269 7.06056 3.35624 5.77535 2.28749 43 309 7.10012 6.62798 1.04329 -2.32230 44 152 7.15577 6.18824 -3.36049 1.27192 45 32 7.24245 6.14730 3.81633 0.31546 46 346 7.26632 6.11526 -0.64389 3.87149 47 824 7.32842 3.71400 -2.76072 -5.68247 48 859 7.42111 -6.11986 -1.41684 -3.95130 49 549 7.51383 -5.21656 5.39433 -0.38264 50 590 7.57658 -0.66593 3.12036 6.87200 51 765 7.62129 -2.41237 -6.93569 2.03978 52 316 7.64100 -7.58564 -0.10396 -0.91229 53 825 7.76565 4.48578 -6.33765 -0.13129 54 544 7.95234 1.84301 -2.62052 7.27845 55 767 7.96044 5.57698 4.14555 -3.88333 56 658 8.17326 2.62379 4.67370 6.17045 57 421 8.21468 -4.14459 -1.46416 6.93971 58 657 8.35680 -7.69200 -2.97275 1.35350 59 262 8.38814 8.29161 0.74770 1.02518 60 798 8.48894 -5.52985 1.44768 -6.27591 61 593 8.50637 -0.63576 -0.28492 8.47779 62 706 8.52114 -0.40434 -7.17183 -4.58380 63 707 8.56397 5.56485 2.21096 6.12256 64 514 8.58581 1.60981 -8.23714 -1.80950 65 335 8.66572 -1.80261 1.18951 -8.39228 66 840 8.73044 -6.61446 -5.62046 -0.93803 67 711 8.73203 -7.02952 3.44721 3.86666 68 742 8.74547 7.12550 -1.40396 -4.87231 69 683 8.85297 -3.94860 -7.27615 -3.13707 70 327 8.86269 -1.83507 -4.08846 7.64619 71 128 8.87261 1.87552 2.51883 -8.29826 72 230 8.90005 -1.88848 -2.45524 -8.34364 73 120 8.90065 -5.02802 5.67107 -4.66686 74 472 8.90475 -5.94406 -6.03480 2.74661 75 509 8.91006 8.57937 -2.09603 -1.17901 76 637 8.92652 0.73477 8.53286 2.51658 77 312 8.97814 -8.50136 0.28324 2.87292 78 787 9.04324 -4.61724 4.84354 6.08288 79 777 9.06016 -2.87006 8.15340 -2.71504 80 410 9.08366 -2.74461 7.65441 4.04845 81 264 9.23902 -1.89636 6.54600 -6.23805 82 310 9.25994 0.74339 8.14867 -4.33510 83 540 9.26262 4.91520 -6.92847 -3.69233 84 495 9.31819 -8.73343 3.21330 0.48008 85 553 9.32920 1.59459 -3.20645 -8.61451 86 573 9.33581 -3.76251 -5.41088 -6.61236 87 771 9.34890 -5.29881 -1.98269 -7.44269 88 351 9.37484 5.53492 -1.88923 7.32687 89 427 9.39676 8.04338 3.24562 3.61511 90 147 9.42812 -3.80769 2.01508 8.38633 91 60 9.49597 -6.94192 0.78398 6.43183 92 67 9.50454 6.06680 7.12759 -1.65157 93 827 9.55261 0.30082 9.49493 -1.00401 94 384 9.55800 4.04687 -0.58553 -8.63918 95 100 9.61461 2.95227 -6.18418 -6.74394 96 211 9.62667 -1.80913 -9.40973 -0.92571 97 213 9.63289 3.51929 -5.73893 6.88998 98 85 9.64304 7.00014 -4.64036 4.73850 99 630 9.64704 4.11911 7.10036 -5.06787 100 75 9.67849 -6.85255 -5.14926 -4.49453 101 785 9.70229 2.33084 -8.28170 4.48497 102 256 9.71219 -7.55271 -2.94783 5.34730 103 485 9.76455 -8.72403 1.11897 -4.24095 104 443 9.77355 5.88782 5.79444 5.22305 105 833 9.84731 -6.27231 6.94076 3.07467 106 165 9.85156 -1.35538 -8.07883 5.47254 107 144 9.89232 -8.10834 4.94359 -2.77014 108 534 9.94623 3.84447 9.14147 0.76228 109 488 9.98157 9.25544 -2.29007 2.95368 ---------------------------------------------------------- (above is saved on "../Data/config.amorphous.u" in .pdb format) ************************************************************* Random number seed = 922511084, using which we give each particle a random kick of (-0.026944, 0.026944) A in three directions. Minimization tolerance = 0.0000000010. The relaxed configuration would be saved on "config". The screen output would be saved on "../Data/config.amorphous.out". ==================== End of Mission Statement ===================== Minimization starts... value = -60.587050 force evaluation... stress discrepancy = 4.487514 MPa f = 36.467118 60.014213 55.531126 -21.894018 13.840465 -10.897027 value = -60.587050 value = 0.000000 value = 0.000000 value = -60.587050 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = 737379.704563 value = -60.587051 value = 0.000000 value = -0.021934 value = 38217.062746 value = -60.587052 value = -60.660669 value = 44569.190047 value = -60.660946 value = -60.660951 value = -60.660951 value = -60.660951 value = -60.660951 value = -60.660951 force evaluation... stress discrepancy = 10.402072 MPa f = -116.736500 -133.629086 -113.810354 33.222301 -14.105421 25.584539 value = -60.660951 value = 0.000000 value = 0.000000 value = -60.660951 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = 3972.419966 value = 0.000000 value = 0.000000 value = 136855.065345 value = 1839.283454 value = 52750.392161 value = -28.181618 value = 250.086298 value = -54.317762 value = -59.605439 value = -60.615225 value = -60.671091 value = -60.671696 value = -60.671704 value = -60.671704 value = -60.671704 value = -60.671704 value = -60.671704 force evaluation... stress discrepancy = 9.664871 MPa f = 119.353026 110.745434 109.874754 -13.478706 1.473465 -19.060669 value = -60.671704 value = 0.000000 value = 0.000000 value = -60.671704 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = 2818376.169731 value = 0.000000 value = 5.285343 value = 20370.514095 value = 6376.918328 value = 419.779617 value = 24.857983 value = -43.030864 value = -54.415479 value = -60.388283 value = -60.670702 value = -60.676523 value = -60.676522 value = -60.676523 value = -60.676523 value = -60.676523 value = -60.676523 force evaluation... stress discrepancy = 2.205118 MPa f = -24.517878 -21.539140 -30.431978 -7.468734 4.196015 -3.175338 value = -60.676523 value = 0.000000 value = 0.000000 value = -60.676523 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = 4799.546566 value = -60.676523 value = 80412.670728 value = 129417.372720 value = 8001.615665 value = 22.002425 value = -55.820715 value = -60.678531 value = -60.678612 value = -60.678612 value = -60.678612 value = -60.678612 value = -60.678612 force evaluation... stress discrepancy = 0.872144 MPa f = 1.495172 3.681164 7.436107 16.910524 -4.945175 13.515818 value = -60.678612 value = 0.000000 value = 0.000000 value = -60.678612 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = 287.570766 value = 4371.229820 value = 39327.683250 value = 536.485812 value = -44.549205 value = -48.780591 value = -60.664471 value = -60.679350 value = -60.679441 value = -60.679441 value = -60.679441 value = -60.679441 force evaluation... stress discrepancy = 1.317777 MPa f = 2.860895 -0.504824 -1.638993 -26.834883 6.526333 -25.797781 value = -60.679441 value = 0.000000 value = 0.000000 value = -60.679441 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = 164.528633 value = 1.873758 value = 29792.050051 value = 90.334821 value = -49.621080 value = -52.415268 value = -60.668825 value = -60.679772 value = -60.679795 value = -60.679795 value = -60.679795 value = -60.679795 value = -60.679795 force evaluation... stress discrepancy = 1.001491 MPa f = -0.664700 -2.361114 -2.962476 18.141745 -3.072901 21.672041 value = -60.679795 value = 0.000000 value = 0.000000 value = -60.679795 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = 20.622619 value = -60.679795 value = 28875.470009 value = -51.026118 value = -60.680026 value = -60.680044 value = -60.680044 value = -60.680044 value = -60.680044 value = -60.680044 force evaluation... stress discrepancy = 0.458534 MPa f = 1.975179 5.268256 2.507398 -2.484467 -1.505492 -9.553668 value = -60.680044 value = 0.000000 value = 0.000000 value = -60.680044 value = 0.000000 value = 0.000000 value = 109896.408181 value = 310.289526 value = 159656.460979 value = 29508.523410 value = 1446.489452 value = 128.328271 value = -24.282040 value = 15.601118 value = -57.844277 value = -60.460576 value = -60.678469 value = -60.680182 value = -60.680182 value = -60.680182 value = -60.680182 value = -60.680182 value = -60.680182 force evaluation... stress discrepancy = 0.623731 MPa f = -6.381587 -6.777181 -5.730348 -5.678052 4.317546 5.930016 value = -60.680182 value = 0.000000 value = 0.000000 value = -60.680182 value = 0.000000 value = 0.000000 value = 5.175623 value = -60.680182 value = -11.383526 value = -56.996065 value = -60.680252 value = -60.680257 value = -60.680257 value = -60.680257 value = -60.680257 value = -60.680257 force evaluation... stress discrepancy = 0.765863 MPa f = 8.423407 7.823105 8.548691 7.395552 -4.184281 -2.664767 value = -60.680257 value = 0.000000 value = 0.000000 value = -60.680257 value = 0.000000 value = 0.000000 value = 2369.114770 value = 1009.941855 value = 272569.525927 value = 13561.468954 value = 2465.400159 value = 23.906152 value = -33.961652 value = -55.099368 value = -60.205748 value = -60.671421 value = -60.680280 value = -60.680311 value = -60.680311 value = -60.680311 value = -60.680311 value = -60.680311 value = -60.680311 force evaluation... stress discrepancy = 0.427312 MPa f = -4.644790 -4.749763 -5.374710 -1.219638 -0.445551 -2.194226 value = -60.680311 value = 0.000000 value = 0.000000 value = -60.680311 value = 0.000000 value = -0.000396 value = 541407.674010 value = 42975.368799 value = 10735.951704 value = 12219.916912 value = 14.812611 value = 139.841773 value = -56.062510 value = -55.719988 value = -60.614879 value = -60.680145 value = -60.680350 value = -60.680350 value = -60.680350 value = -60.680350 value = -60.680350 value = -60.680350 force evaluation... stress discrepancy = 0.369193 MPa f = 3.071779 3.324502 3.043164 -3.703630 3.561381 5.285636 value = -60.680350 value = 0.000000 value = 0.000000 value = -60.680350 value = 0.000000 value = 0.000000 value = 869143.149849 value = 60516.222045 value = 15072.945714 value = 2754.014899 value = 21.139419 value = -39.474654 value = -55.229579 value = -60.671082 value = -60.680268 value = -60.680374 value = -60.680374 value = -60.680374 value = -60.680374 value = -60.680374 value = -60.680374 force evaluation... stress discrepancy = 0.299948 MPa f = -2.202459 -1.643927 -1.409274 4.389270 -3.563040 -4.910507 value = -60.680374 value = 0.000000 value = 0.000000 value = -60.680374 value = 0.000000 value = 1.677307 value = 76196.894417 value = -60.680374 value = -59.320111 value = -60.496002 value = -60.680393 value = -60.680393 value = -60.680393 value = -60.680393 value = -60.680393 value = -60.680393 force evaluation... stress discrepancy = 0.109446 MPa f = 0.608288 -0.116270 0.626233 -1.925992 0.850278 2.005295 value = -60.680393 value = 100.952851 value = 0.000000 value = -60.680393 value = 70824.954080 value = 137919.799187 value = 49043.904095 value = 45012.446355 value = -52.740034 value = -59.227621 value = -60.629344 value = -60.680313 value = -60.680408 value = -60.680408 value = -60.680408 value = -60.680408 value = -60.680408 force evaluation... stress discrepancy = 0.056128 MPa f = 0.232791 0.566326 0.037980 0.926503 0.641174 -0.780489 value = -60.680408 value = 28852.964404 value = -0.000199 value = -60.680408 value = 65203.678098 value = 110182.278430 value = 29633.550490 value = 29600.461727 value = -58.277102 value = -60.107613 value = -60.680080 value = -60.680419 value = -60.680419 value = -60.680419 value = -60.680419 value = -60.680419 value = -60.680419 force evaluation... stress discrepancy = 0.139644 MPa f = -1.308452 -1.272355 -1.003775 -1.216799 -2.384313 0.667942 value = -60.680419 value = 0.000000 value = 0.000000 value = -60.680419 value = -0.009125 value = 16345.872539 value = 17446.601833 value = 13130.248245 value = 19963.441590 value = 20.029169 value = 38.390482 value = -55.772901 value = -55.313538 value = -60.601975 value = -60.679777 value = -60.680425 value = -60.680425 value = -60.680425 value = -60.680425 value = -60.680425 value = -60.680425 force evaluation... stress discrepancy = 0.221468 MPa f = 2.269481 2.222208 2.224195 1.281796 2.989743 -0.558010 value = -60.680425 value = 0.000000 value = 0.000000 value = -60.680425 value = 61.615832 value = 54775.405562 value = 31831.132366 value = 65839.340715 value = 6890.265987 value = 364.127623 value = -23.016506 value = -49.550628 value = -60.620198 value = -60.677901 value = -60.680430 value = -60.680430 value = -60.680430 value = -60.680430 value = -60.680430 value = -60.680430 force evaluation... stress discrepancy = 0.158465 MPa f = -1.786291 -1.890283 -1.889508 -0.004547 -0.551364 -0.058850 value = -60.680430 value = 63.561397 value = 0.000000 value = -60.680430 value = 35053.997210 value = 26832.313038 value = 1893.498894 value = -59.157853 value = -60.303708 value = -60.679214 value = -60.680434 value = -60.680435 value = -60.680435 value = -60.680435 value = -60.680435 value = -60.680435 force evaluation... stress discrepancy = 0.153351 MPa f = 1.554905 1.402467 1.604314 -1.051687 -2.066651 0.589401 value = -60.680435 value = 0.000000 value = 0.000000 value = -60.680435 value = -0.018686 value = 233.831383 value = 39137.987015 value = 44944.419505 value = 1290.169784 value = 59.232450 value = -48.915592 value = -55.173248 value = -60.635672 value = -60.679367 value = -60.680438 value = -60.680438 value = -60.680438 value = -60.680438 value = -60.680438 value = -60.680438 force evaluation... stress discrepancy = 0.117293 MPa f = -0.905213 -0.877046 -0.924858 1.008379 2.279019 -0.626806 value = -60.680438 value = 3507.947457 value = -0.001427 value = -60.680438 value = 11855.878838 value = 40979.511856 value = 36948.553577 value = 17759.966013 value = 788.557642 value = -34.131393 value = -57.428473 value = -60.477251 value = -60.680413 value = -60.680441 value = -60.680441 value = -60.680441 value = -60.680441 value = -60.680441 force evaluation... stress discrepancy = 0.039611 MPa f = 0.217316 0.247988 0.145056 -0.375984 -0.929667 0.212923 value = -60.680441 value = 249592.257707 value = 116522.748317 value = -60.680441 value = 66570.092032 value = 22543.222647 value = -60.168865 value = -60.558706 value = -60.680398 value = -60.680444 value = -60.680444 value = -60.680444 value = -60.680444 value = -60.680444 value = -60.680444 value = -60.680444 value = -60.680444 value = -60.680444 value = -60.680444 force evaluation... stress discrepancy = 0.016022 MPa f = 0.203266 0.040002 0.009298 0.152975 0.314802 -0.076822 value = -60.680444 value = 147494.902661 value = 50109.509999 value = -60.680444 value = 53810.309913 value = 29346.336660 value = -56.888598 value = -59.862515 value = -60.671892 value = -60.680445 value = -60.680445 value = -60.680445 value = -60.680445 value = -60.680445 value = -60.680445 force evaluation... stress discrepancy = 0.037627 MPa f = -0.533224 -0.408079 -0.365408 -0.007882 -0.108871 0.043860 value = -60.680445 value = 24955.280934 value = 294959.511447 value = -60.680445 value = 124376.421786 value = 13547.498036 value = -25.036569 value = -56.067657 value = -60.226176 value = -60.680446 value = -60.680447 value = -60.680447 value = -60.680447 value = -60.680447 value = -60.680447 value = -60.680447 force evaluation... stress discrepancy = 0.098487 MPa f = 1.171426 1.162740 1.149391 -0.047183 -0.071930 -0.058287 value = -60.680447 value = 4410.050538 value = 0.000000 value = -60.680447 value = 16333.256770 value = 114669.369447 value = 4702.404777 value = 1220.150752 value = -60.626006 value = -60.668219 value = -60.680442 value = -60.680447 value = -60.680447 value = -60.680447 value = -60.680447 value = -60.680447 value = -60.680447 value = -60.680447 force evaluation... stress discrepancy = 0.079415 MPa f = -0.881609 -0.938391 -0.985181 0.043701 0.094144 0.021354 value = -60.680447 value = 46154.181227 value = 548630.565445 value = -60.680447 value = 108695.146206 value = 10411.037434 value = -12.922267 value = -55.419785 value = -60.062365 value = -60.680419 value = -60.680448 value = -60.680448 value = -60.680448 value = -60.680448 value = -60.680448 value = -60.680448 force evaluation... stress discrepancy = 0.024886 MPa f = 0.273402 0.313284 0.288710 0.000924 -0.024074 0.064940 value = -60.680448 value = 68841.072812 value = 47234.028081 value = -60.680448 value = 22893.085785 value = 10808.890305 value = -60.185908 value = -60.561185 value = -60.680432 value = -60.680449 value = -60.680449 value = -60.680449 value = -60.680449 value = -60.680449 value = -60.680449 force evaluation... stress discrepancy = 0.008029 MPa f = -0.068037 -0.057964 -0.014790 -0.073760 -0.062651 -0.167538 value = -60.680449 value = 52770.569159 value = 80342.224032 value = -60.680449 value = 26247.924633 value = 8114.093874 value = -60.345240 value = -60.599601 value = -60.680424 value = -60.680449 value = -60.680449 value = -60.680449 value = -60.680449 value = -60.680449 value = -60.680449 value = -60.680449 force evaluation... stress discrepancy = 0.016057 MPa f = -0.034287 -0.078549 -0.130319 0.146165 0.225576 0.307332 value = -60.680449 value = 34867.430045 value = 535210.863741 value = -60.680449 value = 18811.628387 value = 4897.293553 value = -59.806075 value = -60.469408 value = -60.680429 value = -60.680450 value = -60.680450 value = -60.680450 value = -60.680450 value = -60.680450 value = -60.680450 force evaluation... stress discrepancy = 0.037072 MPa f = 0.258407 0.313856 0.224589 -0.313559 -0.432835 -0.656367 value = -60.680450 value = 107656.433875 value = 1656.685470 value = -60.680450 value = 18380.464987 value = 20292.076820 value = -41.001846 value = -58.179495 value = -60.421987 value = -60.680377 value = -60.680450 value = -60.680450 value = -60.680450 value = -60.680450 value = -60.680450 value = -60.680450 value = -60.680450 value = -60.680450 value = -60.680450 force evaluation... stress discrepancy = 0.040993 MPa f = -0.367420 -0.402022 -0.354176 0.260338 0.305081 0.631408 value = -60.680450 value = 30746.623056 value = 50975.860711 value = -60.680450 value = 45187.093473 value = 6323.242984 value = -55.536348 value = -59.471038 value = -60.678282 value = -60.680446 value = -60.680450 value = -60.680450 value = -60.680450 value = -60.680450 value = -60.680450 value = -60.680450 value = -60.680450 value = -60.680450 force evaluation... stress discrepancy = 0.028714 MPa f = 0.355720 0.311554 0.335911 0.024802 0.048984 -0.112915 value = -60.680450 value = 79282.536707 value = 34518.208280 value = -60.680450 value = 3397.261966 value = 4390.334077 value = -51.056892 value = -59.083466 value = -60.601179 value = -60.680287 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 force evaluation... stress discrepancy = 0.041354 MPa f = -0.446433 -0.402495 -0.455764 -0.261841 -0.350908 -0.314194 value = -60.680451 value = 41239.515640 value = 2721.750158 value = -60.680451 value = 73942.490007 value = 1349.760167 value = -41.442229 value = -57.725603 value = -60.470044 value = -60.678008 value = -60.680447 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 force evaluation... stress discrepancy = 0.027890 MPa f = 0.243940 0.296224 0.260034 0.167910 0.235121 0.369419 value = -60.680451 value = 62164.559232 value = 45562.271719 value = -60.680451 value = 7457.185504 value = 1728.346074 value = -59.876157 value = -60.499879 value = -60.679845 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 force evaluation... stress discrepancy = 0.011760 MPa f = -0.093064 -0.085094 -0.073406 0.021137 0.059433 -0.262581 value = -60.680451 value = 29492.803963 value = 66664.415369 value = -60.680451 value = 2579.826633 value = 848.231472 value = -60.654084 value = -60.674183 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 force evaluation... stress discrepancy = 0.016927 MPa f = 0.048451 -0.011058 0.028536 -0.169443 -0.317632 0.321183 value = -60.680451 value = 35246.553788 value = 105684.785285 value = -60.680451 value = 4322.703796 value = 893.920330 value = -59.876824 value = -60.497067 value = -60.680262 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 force evaluation... stress discrepancy = 0.021732 MPa f = 0.023673 0.067661 -0.035938 0.252570 0.429183 -0.365570 value = -60.680451 value = 22749.824205 value = 486604.767580 value = -60.680451 value = 11705.959163 value = 642.915571 value = -54.152981 value = -59.523025 value = -60.643817 value = -60.680404 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 value = -60.680451 force evaluation... stress discrepancy = 0.012211 MPa f = -0.065888 -0.031321 -0.057445 -0.158886 -0.212920 0.191611 value = -60.680451 value = 15002.200588 value = 48265.368113 value = -60.680451 value = 3992.134447 value = 107.781088 value = -56.955007 value = -59.992899 value = -60.672142 value = -60.680451 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 force evaluation... stress discrepancy = 0.011286 MPa f = 0.122556 0.100374 0.146377 0.091939 0.040079 -0.057382 value = -60.680452 value = 21232.411789 value = 11547.045639 value = -60.680452 value = 6677.449725 value = 70.073618 value = -55.352686 value = -59.928063 value = -60.652334 value = -60.680302 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 force evaluation... stress discrepancy = 0.026284 MPa f = -0.298529 -0.302508 -0.317027 -0.059862 0.100484 -0.032961 value = -60.680452 value = 4567.185207 value = 513758.497322 value = -60.680452 value = 6503.947177 value = 110.562285 value = -55.795096 value = -59.652718 value = -60.680440 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680450 value = -60.680451 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 force evaluation... stress discrepancy = 0.023603 MPa f = 0.270769 0.296431 0.254508 -0.020144 -0.086395 0.074424 value = -60.680452 value = 29700.618216 value = 15863.280251 value = -60.680452 value = 1964.832487 value = 189.500884 value = -58.690396 value = -60.321531 value = -60.674868 value = -60.680438 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 force evaluation... stress discrepancy = 0.008478 MPa f = -0.101823 -0.081417 -0.092431 0.086353 -0.010959 -0.037123 value = -60.680452 value = 6391.611873 value = 29536.102340 value = -60.680452 value = 671.382042 value = 19.659630 value = -59.702676 value = -60.492106 value = -60.679994 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 force evaluation... stress discrepancy = 0.008103 MPa f = 0.046278 -0.006384 0.042376 -0.183294 0.111772 0.028263 value = -60.680452 value = 10854.978448 value = 17089.553129 value = -60.680452 value = 631.301466 value = -16.707965 value = -59.058219 value = -60.439161 value = -60.678382 value = -60.680451 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 value = -60.680452 Minimization converged after 42 iterations. ******************** After Minimization ******************** The total energy = -60.680452 eV, energy/atom = -0.070232 eV, so the defect formation energy (relaxed) = -60.680452 - 864 x -0.077184 = 6.006849 eV. (free energy reference is perfect crystal at zero stress) and it has increased by -0.000001 eV during the relaxation. | 32.37067 -0.03831 0.19100 | Final H[A] = | -0.03830 32.34745 0.12552 | | 0.19099 0.12552 32.28274 | The total volume = 33801.797 A^3, volume/atom = 39.122450 A^3, so the excess volume (relaxed) = 33801.796900 - 864 x 37.002545 = 1831.598123 A^3. (volume reference is perfect crystal at zero stress) and it has increased by 0.189996 A^3 during the run. | 0.00003 0.00715 -0.00490 | Final stress[MPa] = | 0.00715 0.00063 -0.00110 | | -0.00490 -0.00110 -0.00043 | -------- shadow positioning around tag particle 0 -------- neigh index D[A] Dx[A] Dy[A] Dz[A] ---------------------------------------------------------- 1 52 1.25754 1.15931 0.19827 0.44507 2 559 2.78291 -2.20742 -0.12946 1.68970 3 493 2.86886 -0.52887 -2.17393 -1.79575 4 736 3.21635 -0.06992 1.36731 -2.91041 5 585 3.82257 -0.53439 -3.33880 1.78294 6 567 3.84174 -2.46848 2.87884 -0.61468 7 664 3.96992 0.76385 3.84873 0.60340 8 527 3.99123 2.76775 -0.91712 -2.72550 9 289 3.99762 0.17207 1.74689 3.59162 10 373 4.04609 -3.73191 -0.46087 -1.49374 11 644 4.16351 2.64153 -3.21107 0.21484 12 646 4.44933 3.24980 2.55538 -1.64481 13 445 4.56500 2.48527 -1.48387 3.52999 14 84 4.77694 4.75349 -0.19597 0.43026 15 178 5.24557 3.73074 2.22376 2.94151 16 854 5.29112 -0.91289 -1.39375 5.02195 17 239 5.34699 -3.94767 -3.56599 0.53834 18 219 5.73573 -2.61333 -0.63983 -5.06555 19 33 5.77009 -5.38062 1.73699 1.15140 20 591 5.92389 -0.72979 5.19128 -2.75871 21 40 5.95284 -1.17476 -5.70715 -1.21847 22 459 6.00801 2.05364 -4.80478 -2.96526 23 273 6.08941 -3.51874 -3.75255 -3.25848 24 651 6.09846 -3.40511 1.51094 4.82841 25 70 6.13613 -3.41561 4.35192 2.65452 26 539 6.27844 0.91495 -0.29505 -6.20440 27 596 6.28092 -5.19720 -1.21321 3.31168 28 729 6.40102 -0.35688 -3.59370 -5.28498 29 862 6.42621 -2.38423 3.02481 -5.14414 30 577 6.54386 -0.09170 5.27574 3.87044 31 669 6.58980 1.94801 3.96805 -4.88726 32 770 6.60135 -5.48016 2.43926 -2.75604 33 843 6.68433 -3.20314 -4.07682 4.21897 34 821 6.75769 5.36336 -3.36866 -2.35646 35 27 6.85126 -1.62749 6.63738 0.48604 36 628 6.86247 2.27362 0.86819 6.41641 37 611 6.88028 1.14918 -6.63258 1.42353 38 380 6.94742 4.28076 1.06223 -5.36781 39 179 6.98577 0.42184 -4.99799 4.86242 40 416 6.99261 2.53193 6.33765 -1.52322 41 379 7.05800 3.71949 -4.99381 3.32303 42 269 7.05978 3.35649 5.77435 2.28721 43 309 7.10186 6.62968 1.04430 -2.32231 44 152 7.15833 6.18970 -3.36365 1.27091 45 32 7.24454 6.14936 3.81699 0.31509 46 346 7.26706 6.11640 -0.64628 3.87067 47 824 7.32847 3.71417 -2.76066 -5.68244 48 859 7.42065 -6.11972 -1.41662 -3.95073 49 549 7.51458 -5.21740 5.39462 -0.38191 50 590 7.57692 -0.66558 3.12076 6.87223 51 765 7.62129 -2.41238 -6.93573 2.03964 52 316 7.64070 -7.58541 -0.10423 -0.91161 53 825 7.76625 4.48509 -6.33885 -0.13237 54 544 7.95344 1.84269 -2.62081 7.27963 55 767 7.96057 5.57715 4.14605 -3.88282 56 658 8.17198 2.62418 4.67274 6.16931 57 421 8.21463 -4.14387 -1.46435 6.94004 58 657 8.35660 -7.69161 -2.97275 1.35448 59 262 8.38905 8.29253 0.74761 1.02528 60 798 8.48907 -5.53020 1.44789 -6.27573 61 593 8.50630 -0.63523 -0.28420 8.47778 62 706 8.52068 -0.40540 -7.17127 -4.58373 63 707 8.56280 5.56584 2.21021 6.12029 64 514 8.58565 1.60893 -8.23710 -1.80966 65 335 8.66513 -1.80211 1.18967 -8.39175 66 840 8.73080 -6.61524 -5.62016 -0.93776 67 711 8.73202 -7.02935 3.44737 3.86680 68 742 8.74557 7.12579 -1.40364 -4.87215 69 683 8.85276 -3.94921 -7.27591 -3.13627 70 327 8.86268 -1.83447 -4.08912 7.64597 71 128 8.87198 1.87579 2.51891 -8.29751 72 230 8.90001 -1.88893 -2.45493 -8.34358 73 120 8.90064 -5.02821 5.67104 -4.66667 74 472 8.90482 -5.94394 -6.03495 2.74678 75 509 8.90986 8.57915 -2.09564 -1.17986 76 637 8.92623 0.73482 8.53253 2.51665 77 312 8.97771 -8.50077 0.28322 2.87330 78 787 9.04326 -4.61712 4.84324 6.08324 79 777 9.06060 -2.87004 8.15396 -2.71482 80 410 9.08373 -2.74464 7.65432 4.04876 81 264 9.23868 -1.89647 6.54591 -6.23760 82 310 9.26033 0.74314 8.14925 -4.33486 83 540 9.26255 4.91538 -6.92770 -3.69335 84 495 9.31799 -8.73315 3.21347 0.48023 85 553 9.32866 1.59431 -3.20547 -8.61435 86 573 9.33583 -3.76252 -5.41109 -6.61220 87 771 9.34856 -5.29915 -1.98303 -7.44193 88 351 9.37425 5.53439 -1.89023 7.32626 89 427 9.39857 8.04555 3.24615 3.61451 90 147 9.42818 -3.80750 2.01495 8.38650 91 60 9.49543 -6.94112 0.78411 6.43189 92 67 9.50508 6.06700 7.12817 -1.65145 93 827 9.55243 0.30080 9.49478 -1.00372 94 384 9.55763 4.04720 -0.58505 -8.63865 95 100 9.61484 2.95225 -6.18378 -6.74465 96 211 9.62671 -1.80953 -9.40971 -0.92550 97 213 9.63322 3.51925 -5.73912 6.89030 98 85 9.64509 7.00260 -4.64176 4.73766 99 630 9.64696 4.11892 7.10074 -5.06734 100 75 9.67820 -6.85257 -5.14887 -4.49432 101 785 9.70236 2.33072 -8.28172 4.48518 102 256 9.71207 -7.55234 -2.94741 5.34782 103 485 9.76450 -8.72434 1.11847 -4.24033 104 443 9.77330 5.88832 5.79394 5.22258 105 833 9.84765 -6.27246 6.94100 3.07488 106 165 9.85081 -1.35533 -8.07766 5.47294 107 144 9.89247 -8.10833 4.94422 -2.76961 108 534 9.94611 3.84454 9.14130 0.76247 109 488 9.98244 9.25683 -2.29106 2.95146 ---------------------------------------------------------- (above is saved on "../Data/config.amorphous.r" in .pdb format) ************************************************************ Saving relaxed configuration on file "config". screen output saved on file "../Data/config.amorphous.out".