======================= Mission Statement ======================= Free energy will be minimized for defect "../Data/config.melt.relaxed" 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.melt.relaxed" complete. Found 864 particles. | 32.40581 -0.06679 -0.32880 | Initial H[A] = | -0.06679 32.96964 -0.68930 | | -0.32880 -0.68930 31.74243 | Total supercell volume = 858.580096 = 33894.728914 A^3. Defect "../Data/config.melt.relaxed" generated successfully on the computer. Particles within distance 10.000 A of original particle 0 would be recorded in "../Data/config.melt.relaxed.u" before minimization and "../Data/config.melt.relaxed.r" after minimization, in .pdb format that can be viewed by Rasmol (freeware). ******************** Before Minimization ******************** The total energy = -60.466187 eV, energy/atom = -0.069984 eV, so the defect formation energy (unrelaxed) = -60.466187 - 864 x -0.077184 = 6.221114 eV. (free energy reference is perfect crystal at zero stress) The total volume = 33894.729 A^3, volume/atom = 39.230010 A^3, so the excess volume (unrelaxed) = 33894.728914 - 864 x 37.002545 = 1924.530137 A^3. (volume reference is perfect crystal at zero stress) | 0.01319 -0.00466 0.00370 | Initial stress[MPa] = | -0.00466 0.01398 -0.00179 | | 0.00370 -0.00179 0.01511 | -------- shadow positioning around tag particle 0 -------- neigh index D[A] Dx[A] Dy[A] Dz[A] ---------------------------------------------------------- 1 61 1.58777 -0.28714 1.11379 1.09455 2 523 2.36271 -0.17835 -1.27443 -1.98152 3 284 2.79716 1.11552 -2.26818 1.19795 4 439 3.25469 -3.01495 -1.15040 0.42385 5 453 3.54129 2.27135 2.57941 -0.85346 6 339 3.65506 -1.40927 2.00915 -2.70864 7 601 3.93049 3.18857 0.74052 2.17562 8 174 4.26441 -0.98629 -1.09883 4.00063 9 597 4.33174 -3.49472 2.55204 0.19482 10 552 4.56431 2.79682 0.45638 -3.57804 11 418 4.70797 3.30793 -2.79980 -1.83948 12 616 4.88159 -1.79342 -4.46084 0.84529 13 452 4.90478 -0.55274 4.85876 -0.37926 14 756 5.12672 -1.59427 3.61941 3.26213 15 755 5.28344 1.86214 4.33388 2.38005 16 342 5.35294 -4.76372 0.04854 -2.44102 17 750 5.36639 0.37199 -4.94446 -2.05236 18 319 5.44640 -4.13428 0.84932 3.44233 19 708 5.51354 5.42053 0.38914 -0.93032 20 112 5.52775 -2.95178 -3.75174 -2.78701 21 806 5.57223 4.77115 -2.41031 1.57362 22 237 5.57389 -2.30678 -0.88901 -4.99567 23 475 5.58606 1.45323 1.82728 5.07476 24 299 5.67107 2.57340 -2.14360 4.57642 25 591 5.84134 1.24462 4.16080 -3.90640 26 627 5.86784 1.06714 -2.31187 -5.28659 27 204 6.08321 -4.06664 -3.07759 3.31606 28 723 6.14839 0.18753 -4.79536 3.84345 29 849 6.22137 2.59599 -5.57345 0.95021 30 261 6.36329 5.15460 3.58887 1.02055 31 108 6.41727 0.44981 1.24860 -6.27854 32 447 6.73437 -6.63294 -0.48163 1.06015 33 799 6.81994 -1.99094 1.62643 6.31684 34 176 6.96662 4.87122 3.65394 -3.38432 35 571 6.99956 3.30318 6.11438 -0.83497 36 11 7.01308 -5.19570 3.63816 -2.99196 37 645 7.01709 -6.11373 -3.24821 -1.14496 38 65 7.05889 -2.11011 5.57278 -3.78410 39 834 7.14863 -3.07001 2.53226 -5.93849 40 710 7.27003 6.84738 0.62158 2.36227 41 594 7.36879 -3.93566 6.20994 -0.49625 42 693 7.39930 -5.11281 4.47452 2.93042 43 489 7.45967 5.10096 0.35165 5.43169 44 371 7.62198 -7.03470 2.93077 0.13506 45 200 7.70165 4.68262 3.96939 4.65107 46 266 7.72343 -0.11119 -2.92354 7.14786 47 164 7.81362 6.83894 -2.60409 -2.73865 48 64 7.83985 -2.54813 -7.34402 -1.01763 49 683 7.84994 -3.72950 -1.57534 6.72537 50 345 7.90466 0.86434 7.70835 1.52248 51 413 7.90825 4.10578 -0.38305 -6.74806 52 72 7.93407 6.61849 0.53822 -4.34227 53 661 7.93745 4.43577 -3.86485 -5.32822 54 527 7.93750 5.96883 -5.22090 -0.34536 55 215 7.98505 3.58708 -6.53757 -2.85552 56 853 7.99850 -0.21650 -7.83380 1.60020 57 504 8.06152 0.20915 5.98704 5.39441 58 753 8.07536 -5.73758 -2.62499 -5.03995 59 167 8.09963 4.84513 -5.17859 3.91292 60 18 8.16562 -2.50328 7.18110 2.97367 61 742 8.17788 -2.98104 -6.64750 3.71510 62 391 8.20120 -5.27235 -6.19145 1.06207 63 37 8.21079 0.93697 -5.86889 -5.66527 64 172 8.21601 0.61706 7.81692 -2.45310 65 289 8.24189 2.46234 -0.42530 7.85397 66 40 8.37222 -2.55932 -4.04612 -6.86826 67 787 8.44225 -6.84549 -1.22907 4.78542 68 366 8.53941 3.28345 3.44787 -7.08891 69 648 8.58614 -6.42395 1.09586 -5.59051 70 33 8.58782 -0.37614 4.71592 -7.16724 71 31 8.60217 8.25455 -2.33961 0.62120 72 277 8.69170 -0.62837 -1.42868 -8.55042 73 805 8.70211 -2.45017 -7.01645 -4.52690 74 848 8.72532 -3.29934 5.11787 6.24924 75 647 8.85455 -7.65134 -3.81243 2.30770 76 579 8.89095 -8.38198 -0.41807 -2.93542 77 721 8.89831 -7.83223 2.06052 3.68651 78 184 8.91051 7.44511 -2.49004 4.21511 79 788 8.93004 0.39808 -8.47821 -2.77616 80 25 8.93648 0.65070 3.08882 8.36041 81 442 8.94229 2.44000 -5.56052 6.56441 82 248 9.00865 -5.61426 -6.49211 -2.73651 83 803 9.01447 -5.60122 2.16826 6.72203 84 612 9.06447 8.53087 3.05467 0.24066 85 485 9.11732 -4.23117 -0.55747 -8.05680 86 120 9.14314 3.31858 6.76864 -5.17394 87 265 9.17748 3.43998 7.47287 4.06803 88 678 9.22549 5.12860 -3.05844 7.03229 89 577 9.22674 6.92892 5.95499 -1.28875 90 35 9.28071 -2.96304 -5.17271 7.11302 91 455 9.40421 -0.84501 -0.02274 9.36615 92 593 9.42344 2.58249 -8.21806 3.82040 93 837 9.44082 9.26632 0.22879 -1.79219 94 715 9.47166 4.20193 2.77494 8.02221 95 491 9.52978 2.82100 -9.10218 -0.09529 96 842 9.54014 -1.93784 9.34108 0.05661 97 702 9.55173 2.69705 -3.21615 -8.58008 98 270 9.60430 6.55790 6.63840 2.27337 99 404 9.66157 -6.10826 -5.45112 5.13035 100 148 9.77304 -1.66590 1.89865 -9.44098 101 77 9.80479 8.23258 3.73129 3.79948 102 575 9.80677 -0.35254 -7.85592 5.85943 103 673 9.84696 -5.50284 7.22214 -3.81079 104 325 9.90955 -7.59335 6.27642 -1.07085 105 724 9.92137 8.64366 3.38314 -3.50361 106 262 9.95128 -4.04470 5.91511 -6.90506 107 282 9.95828 2.25384 0.52820 -9.68548 ---------------------------------------------------------- (above is saved on "../Data/config.melt.relaxed.u" in .pdb format) ************************************************************* Random number seed = 922152331, using which we give each particle a random kick of (-0.026969, 0.026969) A in three directions. Minimization tolerance = 0.0000000010. The relaxed configuration would be saved on "../Data/config.melt.relaxed". The screen output would be saved on "../Data/config.melt.relaxed.out". ==================== End of Mission Statement ===================== Minimization starts... value = -60.371334 force evaluation... stress discrepancy = 4.386438 MPa f = 52.353815 40.809212 54.999679 -9.704027 -6.945735 33.980899 value = -60.371334 value = 0.000000 value = 0.000000 value = -60.371334 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = 419636.228163 value = 0.000000 value = 73.543992 value = 30071.275679 value = 138725.888952 value = 49974.207234 value = 50755.851496 value = 8740.159876 value = 151.826859 value = -2.704982 value = -49.448833 value = -60.427825 value = -60.442625 value = -60.446397 value = -60.446401 value = -60.446401 value = -60.446401 value = -60.446401 value = -60.446401 force evaluation... stress discrepancy = 9.931692 MPa f = -119.388406 -110.881482 -117.116328 14.475035 15.464280 -47.496895 value = -60.446401 value = 0.000000 value = 0.000000 value = -60.446401 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = 7279.376528 value = -60.446402 value = 0.000000 value = 0.000000 value = 1791.231518 value = -60.446402 value = -60.455571 value = -19.660808 value = -60.457251 value = -60.457253 value = -60.457253 value = -60.457253 value = -60.457253 value = -60.457253 force evaluation... stress discrepancy = 9.816933 MPa f = 115.292090 120.629797 109.527422 -8.592985 -19.761074 21.474371 value = -60.457253 value = 0.000000 value = 0.000000 value = -60.457253 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = 15790600.387939 value = 0.000000 value = 31.751961 value = 19213.038790 value = 7231.935835 value = 485.996573 value = 25.590899 value = -45.000880 value = -54.079199 value = -60.023094 value = -60.452613 value = -60.462241 value = -60.462241 value = -60.462241 value = -60.462241 value = -60.462241 value = -60.462241 force evaluation... stress discrepancy = 2.312029 MPa f = -24.795890 -27.886880 -28.353618 -1.863803 1.336391 9.808655 value = -60.462241 value = 0.000000 value = 0.000000 value = -60.462241 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = 7361.870683 value = -60.462241 value = 7670.244042 value = 115704.619211 value = 6332.268719 value = 70.857137 value = -55.014852 value = -60.464272 value = -60.464398 value = -60.464398 value = -60.464398 value = -60.464398 value = -60.464398 force evaluation... stress discrepancy = 1.045973 MPa f = 5.163986 2.019228 9.609598 5.898628 10.497621 -22.968187 value = -60.464398 value = 0.000000 value = 0.000000 value = -60.464398 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = 453.727061 value = -60.464398 value = 1811.640538 value = 16105.965227 value = 469.304523 value = -52.413253 value = -60.465200 value = -60.465222 value = -60.465222 value = -60.465222 value = -60.465222 value = -60.465222 force evaluation... stress discrepancy = 1.337943 MPa f = -1.270130 1.146714 -2.994128 -10.950239 -19.517332 31.287627 value = -60.465222 value = 0.000000 value = 0.000000 value = -60.465222 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = 193.804164 value = -0.002794 value = 28410.636330 value = 63.084892 value = -48.869286 value = -51.943669 value = -60.451448 value = -60.465564 value = -60.465590 value = -60.465590 value = -60.465590 value = -60.465590 value = -60.465590 force evaluation... stress discrepancy = 0.912572 MPa f = -0.713032 -1.386582 -1.576823 7.697988 16.492082 -18.931251 value = -60.465590 value = 0.000000 value = 0.000000 value = -60.465590 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = -8.742027 value = 40863.924386 value = 3124.502475 value = -6.469340 value = -60.420987 value = -60.462609 value = -60.465817 value = -60.465817 value = -60.465817 value = -60.465817 value = -60.465817 value = -60.465817 force evaluation... stress discrepancy = 0.440513 MPa f = 3.238853 1.857873 2.912233 -0.531569 -9.658077 4.955425 value = -60.465817 value = 0.000000 value = 0.000000 value = -60.465817 value = 0.000000 value = 0.000000 value = 736423.432051 value = 666.112945 value = 85325.311514 value = 25794.754705 value = 5636.785664 value = 337.975335 value = 432.682013 value = -45.454179 value = -56.795538 value = -60.464487 value = -60.465930 value = -60.465949 value = -60.465949 value = -60.465949 value = -60.465949 value = -60.465949 force evaluation... stress discrepancy = 0.475664 MPa f = -5.594726 -4.402066 -4.306572 -3.264095 6.255840 1.348830 value = -60.465949 value = 0.000000 value = 0.000000 value = -60.465949 value = 0.000000 value = 0.000000 value = 631.557207 value = 4660.877325 value = 9481.170933 value = 47584.647264 value = 267.300230 value = 177.948454 value = -52.057065 value = -49.857367 value = -60.249933 value = -60.463780 value = -60.466020 value = -60.466022 value = -60.466022 value = -60.466022 value = -60.466022 value = -60.466022 force evaluation... stress discrepancy = 0.692487 MPa f = 7.822686 7.990679 7.178472 4.416777 -3.350363 -4.330403 value = -60.466022 value = 0.000000 value = 0.000000 value = -60.466022 value = 0.000000 value = 0.000000 value = 821.503642 value = 1116.136857 value = 616198.307035 value = 3226.387326 value = 854.135042 value = -15.992501 value = -40.716495 value = -59.894869 value = -60.428694 value = -60.465911 value = -60.466065 value = -60.466065 value = -60.466065 value = -60.466065 value = -60.466065 value = -60.466065 force evaluation... stress discrepancy = 0.485592 MPa f = -5.343851 -5.379699 -6.214017 -0.813415 -0.745736 2.154593 value = -60.466065 value = 0.000000 value = 0.000000 value = -60.466065 value = 0.000000 value = 1.020878 value = 724141.378146 value = -60.466065 value = -47.137843 value = -59.130593 value = -60.466099 value = -60.466100 value = -60.466100 value = -60.466100 value = -60.466100 value = -60.466100 force evaluation... stress discrepancy = 0.298828 MPa f = 2.634995 2.632078 3.177600 -2.634699 4.403779 0.848549 value = -60.466100 value = 0.000000 value = 0.000000 value = -60.466100 value = 0.000000 value = 0.000000 value = 62993.426386 value = 35187.089434 value = 5654.851298 value = 1174.557748 value = -8.146721 value = -42.786312 value = -60.059209 value = -60.460622 value = -60.466121 value = -60.466122 value = -60.466122 value = -60.466122 value = -60.466122 value = -60.466122 force evaluation... stress discrepancy = 0.266559 MPa f = -1.472259 -1.690605 -1.205560 3.581350 -5.346645 -2.304013 value = -60.466122 value = 0.000000 value = 0.000000 value = -60.466122 value = 0.000000 value = -0.002395 value = 82958.215529 value = -60.466122 value = -60.349751 value = -60.449980 value = -60.466138 value = -60.466138 value = -60.466138 value = -60.466138 value = -60.466138 value = -60.466138 force evaluation... stress discrepancy = 0.155464 MPa f = 0.138113 0.893839 0.269312 -2.066601 3.299898 1.832271 value = -60.466138 value = 0.000000 value = 0.000000 value = -60.466138 value = 701.370987 value = 881663.400883 value = 79205.551390 value = 46084.079516 value = 18387.156540 value = 3611.951455 value = 118.327811 value = -45.338394 value = -59.844985 value = -60.429885 value = -60.466137 value = -60.466151 value = -60.466151 value = -60.466151 value = -60.466151 value = -60.466151 force evaluation... stress discrepancy = 0.058642 MPa f = 0.261535 0.227912 0.055510 0.544339 -1.233506 -0.907488 value = -60.466151 value = 15125.406562 value = 1620.834756 value = -60.466151 value = 69675.822436 value = 130930.603646 value = 27476.973776 value = 16101.293029 value = -60.408101 value = -60.451780 value = -60.466160 value = -60.466160 value = -60.466160 value = -60.466160 value = -60.466160 value = -60.466160 force evaluation... stress discrepancy = 0.076422 MPa f = -0.779010 -1.038198 -0.704890 0.216862 0.569159 0.413757 value = -60.466160 value = 2961.786653 value = 0.000000 value = -60.466160 value = 452721.067580 value = 34210.999507 value = 3451.645979 value = -57.772492 value = -59.820608 value = -60.465691 value = -60.466166 value = -60.466166 value = -60.466166 value = -60.466166 value = -60.466166 value = -60.466166 force evaluation... stress discrepancy = 0.182540 MPa f = 2.032920 2.210707 2.130404 -0.801565 -0.350749 -0.316601 value = -60.466166 value = 0.000000 value = 0.000000 value = -60.466166 value = 3.809097 value = 87218.461232 value = 16755.286194 value = 27806.554696 value = 3440.522543 value = 141.076151 value = -41.826486 value = -52.637955 value = -60.217836 value = -60.457479 value = -60.466153 value = -60.466170 value = -60.466170 value = -60.466170 value = -60.466170 value = -60.466170 force evaluation... stress discrepancy = 0.186789 MPa f = -2.301624 -2.078530 -2.211635 0.530464 -0.030822 0.071398 value = -60.466170 value = 2734.332560 value = 0.000000 value = -60.466170 value = 900303.715733 value = 18068.161612 value = 17418.805079 value = 82185.451121 value = 3214.503480 value = -59.602773 value = -60.275403 value = -60.465349 value = -60.466173 value = -60.466173 value = -60.466173 value = -60.466173 value = -60.466173 value = -60.466173 force evaluation... stress discrepancy = 0.068350 MPa f = 0.693948 0.715492 0.906693 0.335148 0.320019 0.278550 value = -60.466173 value = 14283.609571 value = 1243.574930 value = -60.466173 value = 35469.711698 value = 63674.866810 value = 11368.993399 value = 4491.589012 value = -59.030529 value = -60.140572 value = -60.465020 value = -60.466176 value = -60.466176 value = -60.466176 value = -60.466176 value = -60.466176 value = -60.466176 force evaluation... stress discrepancy = 0.053332 MPa f = -0.233844 -0.300824 -0.227260 -1.046399 -0.691122 -0.650067 value = -60.466176 value = 2950.500978 value = 0.000000 value = -60.466176 value = 10550.538086 value = 29957.143258 value = 12757.003151 value = 1162.285053 value = -48.083418 value = -58.662831 value = -60.399302 value = -60.465957 value = -60.466178 value = -60.466178 value = -60.466178 value = -60.466178 value = -60.466178 force evaluation... stress discrepancy = 0.077941 MPa f = 0.122602 0.213353 -0.117698 1.704624 1.083755 0.934340 value = -60.466178 value = -0.006701 value = 0.000000 value = -60.466178 value = 4764932.909789 value = 1611586.291795 value = -59.822647 value = -60.308283 value = -60.466112 value = -60.466180 value = -60.466180 value = -60.466180 value = -60.466180 value = -60.466180 value = -60.466180 force evaluation... stress discrepancy = 0.056934 MPa f = -0.012807 0.099629 0.162042 -1.281342 -0.809299 -0.594050 value = -60.466180 value = 297811.024174 value = 158.877981 value = -60.466180 value = 106763.937648 value = 46303.110802 value = -59.970659 value = -60.345426 value = -60.466173 value = -60.466181 value = -60.466181 value = -60.466181 value = -60.466181 value = -60.466181 value = -60.466181 force evaluation... stress discrepancy = 0.029936 MPa f = -0.211401 -0.311932 -0.188654 0.476477 0.406744 0.070937 value = -60.466181 value = 35814.451485 value = 19190.061107 value = -60.466181 value = 92090.808662 value = 15634.711055 value = -48.578470 value = -58.444575 value = -60.362685 value = -60.466106 value = -60.466182 value = -60.466182 value = -60.466182 value = -60.466182 value = -60.466182 value = -60.466182 force evaluation... stress discrepancy = 0.061174 MPa f = 0.744708 0.736861 0.617749 -0.027400 -0.270994 0.332228 value = -60.466182 value = 227705.586273 value = 7450.960763 value = -60.466182 value = 20776.210418 value = 39130.124772 value = 1694.810662 value = -60.363327 value = -60.441405 value = -60.466164 value = -60.466183 value = -60.466183 value = -60.466183 value = -60.466183 value = -60.466183 value = -60.466183 value = -60.466183 value = -60.466183 value = -60.466183 value = -60.466183 value = -60.466183 force evaluation... stress discrepancy = 0.093860 MPa f = -1.114447 -1.049694 -1.089630 -0.239566 0.206302 -0.486858 value = -60.466183 value = 29527.865037 value = 0.244474 value = -60.466183 value = 423863.142899 value = 7466.066981 value = 630.245574 value = -51.285862 value = -59.009931 value = -60.399166 value = -60.465787 value = -60.466183 value = -60.466183 value = -60.466183 value = -60.466183 value = -60.466183 value = -60.466183 value = -60.466183 force evaluation... stress discrepancy = 0.040457 MPa f = 0.435977 0.480139 0.493681 0.179798 0.116857 -0.002171 value = -60.466183 value = 129122.692136 value = 53983.663465 value = -60.466183 value = 30677.053115 value = 17492.568440 value = -58.533289 value = -60.006824 value = -60.465688 value = -60.466184 value = -60.466184 value = -60.466184 value = -60.466184 value = -60.466184 value = -60.466184 value = -60.466184 value = -60.466184 value = -60.466184 value = -60.466184 value = -60.466184 value = -60.466184 value = -60.466184 force evaluation... stress discrepancy = 0.027696 MPa f = -0.157790 -0.216652 -0.219693 -0.062886 -0.448177 0.446324 value = -60.466184 value = 71247.320192 value = 8108.955720 value = -60.466184 value = 62648.780670 value = 4695.090415 value = -22.427097 value = -57.215500 value = -60.039739 value = -60.463545 value = -60.466185 value = -60.466185 value = -60.466185 value = -60.466185 value = -60.466185 value = -60.466185 value = -60.466185 force evaluation... stress discrepancy = 0.041241 MPa f = 0.098601 0.092264 0.159217 -0.001022 0.810497 -0.827296 value = -60.466185 value = 6952.518437 value = -0.006391 value = -60.466185 value = 58861.299977 value = 12870.043519 value = -56.621597 value = -59.657366 value = -60.454596 value = -60.466173 value = -60.466185 value = -60.466185 value = -60.466185 value = -60.466185 value = -60.466185 value = -60.466185 value = -60.466185 force evaluation... stress discrepancy = 0.030375 MPa f = -0.053871 0.003073 -0.041842 0.049925 -0.620280 0.615098 value = -60.466185 value = 86397.896280 value = 283838.081936 value = -60.466185 value = 20375.449416 value = 5963.755168 value = -59.974233 value = -60.349373 value = -60.466104 value = -60.466185 value = -60.466185 value = -60.466185 value = -60.466185 value = -60.466185 value = -60.466185 value = -60.466185 force evaluation... stress discrepancy = 0.012087 MPa f = -0.064445 -0.082343 -0.008222 -0.049847 0.242616 -0.198387 value = -60.466185 value = 38873.529122 value = 71506.458044 value = -60.466185 value = 9944.466488 value = 1592.271098 value = -57.869116 value = -59.915064 value = -60.461081 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 force evaluation... stress discrepancy = 0.018217 MPa f = 0.252057 0.184799 0.163602 0.120863 -0.121042 -0.023662 value = -60.466186 value = 62206.174908 value = 41527.872703 value = -60.466186 value = 11753.538435 value = 4221.162044 value = -60.453110 value = -60.462988 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 force evaluation... stress discrepancy = 0.042919 MPa f = -0.538049 -0.453566 -0.498766 -0.164669 0.077259 0.161491 value = -60.466186 value = 20824.515483 value = 569163.109376 value = -60.466186 value = 57695.671218 value = 3652.693065 value = -48.476217 value = -58.226253 value = -60.377248 value = -60.465371 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 force evaluation... stress discrepancy = 0.040117 MPa f = 0.436486 0.465394 0.510665 0.062332 0.024104 -0.106859 value = -60.466186 value = 101076.258175 value = 42162.414326 value = -60.466186 value = 17195.284531 value = 4062.198381 value = -59.269719 value = -60.205468 value = -60.464045 value = -60.466183 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 force evaluation... stress discrepancy = 0.017868 MPa f = -0.147878 -0.247860 -0.174084 0.142634 -0.133470 -0.052529 value = -60.466186 value = 24203.189421 value = 118271.004146 value = -60.466186 value = 8635.446317 value = 650.330725 value = -55.048306 value = -59.503469 value = -60.436155 value = -60.466176 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 value = -60.466186 force evaluation... stress discrepancy = 0.016570 MPa f = 0.060997 0.118171 0.029775 -0.321450 0.240896 0.179134 value = -60.466186 value = 38263.846757 value = 157877.017814 value = -60.466186 value = 8350.425547 value = 830.092768 value = -56.813820 value = -59.762426 value = -60.451173 value = -60.466172 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 force evaluation... stress discrepancy = 0.021289 MPa f = -0.026870 -0.011820 -0.011116 0.444975 -0.316953 -0.283194 value = -60.466187 value = 45144.656261 value = 109848.488044 value = -60.466187 value = 12515.305881 value = 941.373801 value = -54.762587 value = -59.449518 value = -60.432105 value = -60.466102 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 force evaluation... stress discrepancy = 0.013611 MPa f = -0.050256 -0.047274 0.015490 -0.275801 0.202420 0.168945 value = -60.466187 value = 21646.572092 value = 60783.851458 value = -60.466187 value = 8910.068657 value = 304.313605 value = -54.910296 value = -59.588464 value = -60.425739 value = -60.466106 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 force evaluation... stress discrepancy = 0.009678 MPa f = 0.116254 0.091467 0.069330 0.114277 -0.094281 -0.057849 value = -60.466187 value = 24874.456696 value = 37995.274072 value = -60.466187 value = 2518.618949 value = 213.002594 value = -58.106121 value = -60.050484 value = -60.456773 value = -60.466168 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 force evaluation... stress discrepancy = 0.018950 MPa f = -0.235250 -0.205766 -0.229181 0.004010 0.025997 -0.022555 value = -60.466187 value = 10471.326685 value = 141866.773133 value = -60.466187 value = 6685.751024 value = 46.974528 value = -56.060314 value = -59.658032 value = -60.462594 value = -60.466175 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 force evaluation... stress discrepancy = 0.028839 MPa f = 0.326973 0.332955 0.355401 -0.083482 0.015199 0.056014 value = -60.466187 value = 29758.494825 value = 23096.088926 value = -60.466187 value = 5885.794337 value = 851.023182 value = -58.269328 value = -60.046775 value = -60.457434 value = -60.466154 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 force evaluation... stress discrepancy = 0.012781 MPa f = -0.138811 -0.166044 -0.141548 0.042032 -0.031444 -0.026397 value = -60.466187 value = 6252.580008 value = 47067.795046 value = -60.466187 value = 5210.603635 value = 24.597996 value = -57.405077 value = -59.969774 value = -60.453394 value = -60.466186 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 force evaluation... stress discrepancy = 0.004085 MPa f = 0.035550 0.061162 0.006736 -0.009300 0.055419 -0.027481 value = -60.466187 value = 4830.005501 value = 18860.224416 value = -60.466187 value = 2335.846942 value = -17.767769 value = -58.456229 value = -60.156503 value = -60.460099 value = -60.466184 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 value = -60.466187 Minimization converged after 42 iterations. ******************** After Minimization ******************** The total energy = -60.466187 eV, energy/atom = -0.069984 eV, so the defect formation energy (relaxed) = -60.466187 - 864 x -0.077184 = 6.221114 eV. (free energy reference is perfect crystal at zero stress) and it has increased by -0.000000 eV during the relaxation. | 32.40603 -0.06690 -0.32867 | Final H[A] = | -0.06691 32.96961 -0.68925 | | -0.32867 -0.68925 31.74241 | The total volume = 33894.909 A^3, volume/atom = 39.230219 A^3, so the excess volume (relaxed) = 33894.909456 - 864 x 37.002545 = 1924.710680 A^3. (volume reference is perfect crystal at zero stress) and it has increased by 0.180542 A^3 during the run. | 0.00044 -0.00064 -0.00363 | Final stress[MPa] = | -0.00064 -0.00011 0.00180 | | -0.00363 0.00180 0.00082 | -------- shadow positioning around tag particle 0 -------- neigh index D[A] Dx[A] Dy[A] Dz[A] ---------------------------------------------------------- 1 61 1.58844 -0.28691 1.11390 1.09547 2 523 2.36227 -0.17736 -1.27378 -1.98151 3 284 2.79733 1.11614 -2.26809 1.19796 4 439 3.25389 -3.01434 -1.15006 0.42302 5 453 3.54095 2.27136 2.57898 -0.85328 6 339 3.65511 -1.40984 2.00917 -2.70840 7 601 3.93102 3.18908 0.74069 2.17579 8 174 4.26458 -0.98678 -1.10016 4.00032 9 597 4.33181 -3.49467 2.55222 0.19522 10 552 4.56495 2.79754 0.45650 -3.57828 11 418 4.70821 3.30826 -2.79979 -1.83952 12 616 4.88106 -1.79272 -4.46040 0.84601 13 452 4.90463 -0.55253 4.85864 -0.37918 14 756 5.12720 -1.59422 3.61961 3.26268 15 755 5.28342 1.86219 4.33375 2.38021 16 342 5.35342 -4.76428 0.04859 -2.44097 17 750 5.36604 0.37189 -4.94396 -2.05264 18 319 5.44632 -4.13411 0.84922 3.44244 19 708 5.51396 5.42095 0.38937 -0.93029 20 112 5.52644 -2.95213 -3.75069 -2.78546 21 806 5.57238 4.77134 -2.41023 1.57370 22 237 5.57363 -2.30673 -0.88920 -4.99537 23 475 5.58583 1.45319 1.82673 5.07472 24 299 5.67109 2.57354 -2.14312 4.57660 25 591 5.84078 1.24450 4.16029 -3.90614 26 627 5.86784 1.06742 -2.31186 -5.28654 27 204 6.08291 -4.06844 -3.07675 3.31409 28 723 6.14887 0.18950 -4.79609 3.84320 29 849 6.22169 2.59606 -5.57390 0.94953 30 261 6.36353 5.15466 3.58923 1.02055 31 108 6.41708 0.44984 1.24845 -6.27837 32 447 6.73407 -6.63253 -0.48184 1.06072 33 799 6.81984 -1.99080 1.62566 6.31698 34 176 6.96652 4.87133 3.65397 -3.38394 35 571 6.99940 3.30301 6.11425 -0.83528 36 11 7.01304 -5.19571 3.63822 -2.99176 37 645 7.01775 -6.11458 -3.24820 -1.14452 38 65 7.05884 -2.11012 5.57280 -3.78399 39 834 7.14854 -3.07014 2.53207 -5.93839 40 710 7.27021 6.84753 0.62167 2.36237 41 594 7.36879 -3.93544 6.21009 -0.49614 42 693 7.39936 -5.11283 4.47444 2.93068 43 489 7.46033 5.10156 0.35153 5.43204 44 371 7.62196 -7.03480 2.93047 0.13513 45 200 7.70169 4.68291 3.96906 4.65112 46 266 7.72365 -0.11122 -2.92401 7.14790 47 164 7.81378 6.83918 -2.60372 -2.73886 48 64 7.83909 -2.54854 -7.34312 -1.01726 49 683 7.84930 -3.72984 -1.57614 6.72425 50 345 7.90465 0.86429 7.70832 1.52264 51 413 7.90862 4.10644 -0.38358 -6.74805 52 72 7.93449 6.61892 0.53861 -4.34234 53 527 7.93724 5.96880 -5.22051 -0.34567 54 661 7.93755 4.43577 -3.86531 -5.32804 55 215 7.98524 3.58682 -6.53800 -2.85540 56 853 7.99851 -0.21679 -7.83380 1.60025 57 504 8.06205 0.20921 5.98823 5.39388 58 753 8.07531 -5.73783 -2.62513 -5.03950 59 167 8.09929 4.84466 -5.17850 3.91292 60 18 8.16583 -2.50352 7.18124 2.97370 61 742 8.17700 -2.98049 -6.64607 3.71614 62 391 8.20113 -5.27254 -6.19103 1.06303 63 37 8.21094 0.93690 -5.86888 -5.66551 64 172 8.21606 0.61676 7.81706 -2.45292 65 289 8.24208 2.46244 -0.42548 7.85412 66 40 8.37312 -2.56059 -4.04569 -6.86913 67 787 8.44280 -6.84618 -1.22879 4.78548 68 366 8.53903 3.28373 3.44748 -7.08852 69 648 8.58628 -6.42428 1.09587 -5.59034 70 33 8.58748 -0.37616 4.71573 -7.16696 71 31 8.60216 8.25462 -2.33936 0.62118 72 277 8.69159 -0.62823 -1.42873 -8.55031 73 805 8.70052 -2.45043 -7.01465 -4.52650 74 848 8.72537 -3.29894 5.11779 6.24959 75 647 8.85578 -7.65265 -3.81248 2.30801 76 579 8.89139 -8.38246 -0.41800 -2.93538 77 721 8.89851 -7.83238 2.06076 3.68656 78 184 8.91048 7.44508 -2.49008 4.21508 79 788 8.92970 0.39721 -8.47782 -2.77640 80 25 8.93636 0.65091 3.08857 8.36036 81 442 8.94309 2.44038 -5.56073 6.56519 82 248 9.00856 -5.61469 -6.49172 -2.73623 83 803 9.01427 -5.60103 2.16840 6.72187 84 612 9.06453 8.53089 3.05477 0.24069 85 485 9.11713 -4.23130 -0.55744 -8.05652 86 120 9.14253 3.31827 6.76828 -5.17352 87 265 9.17724 3.44069 7.47249 4.06759 88 678 9.22573 5.12871 -3.05859 7.03246 89 577 9.22693 6.92900 5.95519 -1.28881 90 35 9.28270 -2.96357 -5.17300 7.11519 91 455 9.40463 -0.84476 -0.02290 9.36659 92 593 9.42328 2.58201 -8.21792 3.82063 93 837 9.44118 9.26668 0.22897 -1.79218 94 715 9.47181 4.20214 2.77471 8.02236 95 491 9.53034 2.82029 -9.10298 -0.09581 96 842 9.54040 -1.93793 9.34133 0.05672 97 702 9.55173 2.69721 -3.21631 -8.57998 98 270 9.60517 6.55919 6.63830 2.27360 99 404 9.66102 -6.10812 -5.45021 5.13044 100 148 9.77297 -1.66588 1.89851 -9.44095 101 77 9.80496 8.23288 3.73089 3.79963 102 575 9.80718 -0.35256 -7.85569 5.86044 103 673 9.84696 -5.50284 7.22214 -3.81077 104 325 9.90930 -7.59313 6.27632 -1.07073 105 724 9.92165 8.64394 3.38342 -3.50340 106 262 9.95114 -4.04467 5.91497 -6.90499 107 282 9.95811 2.25423 0.52796 -9.68523 ---------------------------------------------------------- (above is saved on "../Data/config.melt.relaxed.r" in .pdb format) ************************************************************ Saving relaxed configuration on file "../Data/config.melt.relaxed". screen output saved on file "../Data/config.melt.relaxed.out".