Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Cu Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 fcc [3.607383415102959] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:47:12 -2092.967130 12.4330 MDMin: 1 12:47:19 -2094.263174 8.9936 MDMin: 2 12:47:26 -2091.043341 12.6011 MDMin: 3 12:47:34 -2088.657507 14.9673 MDMin: 4 12:47:38 -2079.516096 18.1668 MDMin: 5 12:47:44 -2067.522147 25.3152 MDMin: 6 12:47:51 -1986.814426 50.3544 MDMin: 7 12:47:56 22270.713286 23301.0453 MDMin: 8 12:48:02 685484.706650 354335.7300 MDMin: 9 12:48:07 1549858.071237 477372.3410 MDMin: 10 12:48:10 1227410.327294 385163.5842 MDMin: 11 12:48:15 1622333.895766 779352.5860 MDMin: 12 12:48:19 1752087.594076 630414.9754 MDMin: 13 12:48:23 1589877.409266 692827.7920 MDMin: 14 12:48:25 1117954.621470 359354.5261 MDMin: 15 12:48:29 1841387.418087 583122.5127 MDMin: 16 12:48:31 1095881.115330 452910.6089 MDMin: 17 12:48:33 1259555.027819 378731.8905 MDMin: 18 12:48:37 443832.744905 356792.3161 MDMin: 19 12:48:43 520663.050268 366019.9673 MDMin: 20 12:48:47 429379.394456 432199.8647 MDMin: 21 12:48:53 531056.945040 354887.5277 MDMin: 22 12:48:58 566452.915485 301941.7233 MDMin: 23 12:49:02 517124.118082 336809.1534 MDMin: 24 12:49:07 559729.423888 282527.2992 MDMin: 25 12:49:11 536930.402364 267990.7968 MDMin: 26 12:49:16 543501.629260 377555.2209 MDMin: 27 12:49:17 445153.850186 346298.0494 MDMin: 28 12:49:19 554527.129868 323662.4967 MDMin: 29 12:49:21 528511.198445 348968.5691 MDMin: 30 12:49:26 475437.901891 532945.8518 MDMin: 31 12:49:30 474621.289947 355222.5852 MDMin: 32 12:49:33 462834.253800 352329.3568 MDMin: 33 12:49:38 408785.382993 373442.6230 MDMin: 34 12:49:43 502234.869305 344260.1554 MDMin: 35 12:49:49 433232.050314 367628.6974 MDMin: 36 12:49:54 384463.676798 319034.9735 MDMin: 37 12:50:00 426857.275956 330686.6340 MDMin: 38 12:50:06 402542.236873 407131.4985 MDMin: 39 12:50:11 436339.815482 335405.0395 MDMin: 40 12:50:16 445742.631989 369665.5432 MDMin: 41 12:50:20 390574.292775 353269.5970 MDMin: 42 12:50:25 472782.692617 329857.2050 MDMin: 43 12:50:29 428622.063497 293714.5263 MDMin: 44 12:50:32 504655.534056 408754.0653 MDMin: 45 12:50:34 489828.773516 321499.6925 MDMin: 46 12:50:39 405618.450148 315427.3637 MDMin: 47 12:50:43 493026.043062 315673.0389 MDMin: 48 12:50:46 488524.272902 372541.1825 MDMin: 49 12:50:49 528835.059064 474009.3125 MDMin: 50 12:50:52 498363.075103 418472.7370 MDMin: 51 12:50:54 580865.801619 344962.5376 MDMin: 52 12:50:55 470974.173966 289711.6896 MDMin: 53 12:50:57 426739.635320 324478.3982 MDMin: 54 12:51:01 512130.823957 347120.0926 MDMin: 55 12:51:06 431128.922891 329616.1058 MDMin: 56 12:51:10 495852.176193 371478.4406 MDMin: 57 12:51:13 416043.120049 347053.4267 MDMin: 58 12:51:14 648317.312189 368349.5626 MDMin: 59 12:51:15 450969.483878 366485.7830 MDMin: 60 12:51:17 472209.937492 370864.4213 MDMin: 61 12:51:22 411086.442796 351970.9444 MDMin: 62 12:51:24 490596.865296 348752.3510 MDMin: 63 12:51:26 425766.131392 393547.6669 MDMin: 64 12:51:27 515366.439753 351016.2703 MDMin: 65 12:51:29 446929.206352 337326.0398 MDMin: 66 12:51:30 557844.139101 397741.0043 MDMin: 67 12:51:32 459707.928311 324769.0257 MDMin: 68 12:51:33 506543.147464 362366.3704 MDMin: 69 12:51:35 492978.439517 374089.3861 MDMin: 70 12:51:37 480826.083149 294738.4727 MDMin: 71 12:51:40 490757.952832 353779.9167 MDMin: 72 12:51:44 473143.332228 368469.6219 MDMin: 73 12:51:48 530756.130243 329370.1646 MDMin: 74 12:51:52 478374.330451 372801.2135 MDMin: 75 12:51:56 436925.163148 288188.0332 MDMin: 76 12:52:01 487654.075737 353856.5960 MDMin: 77 12:52:05 473159.783674 373493.3970 MDMin: 78 12:52:09 408190.401902 347373.7764 MDMin: 79 12:52:13 475599.794658 347108.3174 MDMin: 80 12:52:17 427361.641424 278649.9812 MDMin: 81 12:52:21 477455.662277 367397.8194 MDMin: 82 12:52:26 421617.212266 321281.7769 MDMin: 83 12:52:30 552790.123830 365431.7222 MDMin: 84 12:52:34 482119.121360 363151.6369 MDMin: 85 12:52:39 430467.593107 291294.0779 MDMin: 86 12:52:44 498373.066170 343127.5713 MDMin: 87 12:52:48 439995.951224 388488.7228 MDMin: 88 12:52:52 462091.950858 332579.2066 MDMin: 89 12:52:56 462568.678258 319710.0856 MDMin: 90 12:52:59 500868.680711 252193.6840 MDMin: 91 12:53:01 532807.045499 363394.0132 MDMin: 92 12:53:05 530733.626618 370632.2787 MDMin: 93 12:53:09 453050.706280 319866.8966 MDMin: 94 12:53:10 520535.972284 273332.5256 MDMin: 95 12:53:12 438133.253254 355410.1824 MDMin: 96 12:53:13 506548.769449 373667.8541 MDMin: 97 12:53:16 538379.269424 381624.2660 MDMin: 98 12:53:17 380245.543372 340325.4777 MDMin: 99 12:53:19 465767.605167 292993.1357 MDMin: 100 12:53:22 488493.573363 301280.5627 MDMin: 101 12:53:26 460927.997505 265270.0861 MDMin: 102 12:53:30 586714.556612 366945.0741 MDMin: 103 12:53:34 494266.236435 428059.2994 MDMin: 104 12:53:37 471475.012762 285681.8930 MDMin: 105 12:53:39 471214.347809 397219.1714 MDMin: 106 12:53:40 444722.250701 362459.8684 MDMin: 107 12:53:42 497620.420712 331025.5920 MDMin: 108 12:53:44 425973.421033 305268.6701 MDMin: 109 12:53:47 473621.055185 337878.1590 MDMin: 110 12:53:50 498210.008209 423623.6301 MDMin: 111 12:53:53 493142.134475 387930.5461 MDMin: 112 12:53:54 427855.267960 377101.0061 MDMin: 113 12:53:57 467973.000009 346520.4283 MDMin: 114 12:53:59 421334.429041 415599.6914 MDMin: 115 12:54:01 426184.763750 333137.6590 MDMin: 116 12:54:03 450543.336869 355077.3380 MDMin: 117 12:54:05 449162.529673 406445.6279 MDMin: 118 12:54:07 405304.278418 371083.9708 MDMin: 119 12:54:09 469165.470032 298716.2895 MDMin: 120 12:54:11 469613.156648 366507.5834 MDMin: 121 12:54:12 575195.542643 375900.0455 MDMin: 122 12:54:14 574476.871164 296654.2453 MDMin: 123 12:54:16 435051.577165 341192.3970 MDMin: 124 12:54:18 479894.582288 345850.4619 MDMin: 125 12:54:20 441186.505738 418775.4865 MDMin: 126 12:54:24 484633.557081 331443.2427 MDMin: 127 12:54:29 484574.328827 347868.0603 MDMin: 128 12:54:33 387573.985850 370031.7040 MDMin: 129 12:54:37 491720.126016 434226.7851 MDMin: 130 12:54:41 515204.536333 329184.3969 MDMin: 131 12:54:45 434754.276341 372269.9111 MDMin: 132 12:54:50 440613.383375 409215.5136 MDMin: 133 12:54:54 496770.242883 308521.9819 MDMin: 134 12:54:57 526592.662155 336540.4465 MDMin: 135 12:55:00 612331.426055 414113.5388 MDMin: 136 12:55:03 504707.373034 351422.8693 MDMin: 137 12:55:08 475112.370328 413969.7581 MDMin: 138 12:55:11 577001.853081 316677.9519 MDMin: 139 12:55:13 455215.401681 328042.7729 MDMin: 140 12:55:15 467518.795497 426961.0465 MDMin: 141 12:55:19 405275.603771 365814.2720 MDMin: 142 12:55:22 379393.614786 296095.9372 MDMin: 143 12:55:23 440241.125986 305242.0069 MDMin: 144 12:55:25 494259.887655 362282.1640 MDMin: 145 12:55:27 516882.955083 361006.5948 MDMin: 146 12:55:28 463446.858879 375200.2546 MDMin: 147 12:55:30 454265.742168 324644.2742 MDMin: 148 12:55:34 541095.769260 316831.9647 MDMin: 149 12:55:36 405571.539087 354966.6578 MDMin: 150 12:55:40 398107.776405 289742.7178 MDMin: 151 12:55:44 428437.189015 338036.7650 MDMin: 152 12:55:47 570284.967655 353329.2885 MDMin: 153 12:55:49 426389.891958 355557.6595 MDMin: 154 12:55:51 492487.309577 348720.4283 MDMin: 155 12:55:53 491846.066489 344845.6414 MDMin: 156 12:55:55 462055.729263 333081.2025 MDMin: 157 12:55:58 470469.664259 310935.6285 MDMin: 158 12:56:01 413659.922716 339245.5525 MDMin: 159 12:56:04 562075.044448 343384.2067 MDMin: 160 12:56:08 373711.347754 278480.6888 MDMin: 161 12:56:12 452850.887231 346564.4003 MDMin: 162 12:56:16 427551.214180 355557.4060 MDMin: 163 12:56:19 458288.902530 338292.6059 MDMin: 164 12:56:20 475224.859982 328741.7026 MDMin: 165 12:56:21 513871.269964 361072.5260 MDMin: 166 12:56:23 402026.230995 320409.5134 MDMin: 167 12:56:26 493447.105978 350759.5761 MDMin: 168 12:56:30 417259.636100 356260.0548 MDMin: 169 12:56:32 489284.018289 406209.7647 MDMin: 170 12:56:34 417295.334452 315993.3596 MDMin: 171 12:56:37 502452.851014 377549.0404 MDMin: 172 12:56:38 520723.451137 375871.9653 MDMin: 173 12:56:40 448849.136806 358420.9668 MDMin: 174 12:56:42 453125.697605 282469.5875 MDMin: 175 12:56:44 396054.386844 332415.6759 MDMin: 176 12:56:46 429603.406096 347920.5285 MDMin: 177 12:56:49 420830.766855 353429.4949 MDMin: 178 12:56:52 448389.099292 272860.1015 MDMin: 179 12:56:56 470836.504193 332603.0099 MDMin: 180 12:57:00 486541.639612 364750.0724 MDMin: 181 12:57:03 496829.716664 364784.7731 MDMin: 182 12:57:06 475531.966143 336969.4182 MDMin: 183 12:57:08 502878.945078 357632.1553 MDMin: 184 12:57:12 498530.939698 440890.4039 MDMin: 185 12:57:15 486501.844695 358823.8543 MDMin: 186 12:57:19 449852.719784 263927.3596 MDMin: 187 12:57:22 450875.187625 345543.9409 MDMin: 188 12:57:24 439276.395965 375224.6306 MDMin: 189 12:57:27 443454.649925 317946.8307 MDMin: 190 12:57:31 497516.041254 321853.9143 MDMin: 191 12:57:34 418644.333873 356890.5523 MDMin: 192 12:57:38 539397.471963 357311.9845 MDMin: 193 12:57:42 444597.270592 264844.7987 MDMin: 194 12:57:46 484625.629706 367761.4009 MDMin: 195 12:57:51 449913.749042 363375.0589 MDMin: 196 12:57:55 540004.904680 354600.5548 MDMin: 197 12:57:59 539857.213070 361630.8283 MDMin: 198 12:58:03 523650.457559 370136.3263 MDMin: 199 12:58:06 455455.870755 344936.9224 MDMin: 200 12:58:11 494591.402435 371155.3883 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: -379366.298026 Iterations: 25 Function evaluations: 50 Formation Energy: 6.179316738086982 Migration Energy: 381469.54454211716 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:58:34 -4111.395855 12.4367 MDMin: 1 12:58:38 -4112.689396 9.0027 MDMin: 2 12:58:43 -4109.456682 12.6218 MDMin: 3 12:58:48 -4107.038704 15.0261 MDMin: 4 12:58:52 -4097.676743 18.3300 MDMin: 5 12:58:56 -4085.012659 25.9525 MDMin: 6 12:59:01 -3995.828161 54.6279 MDMin: 7 12:59:05 33864.731712 41269.6991 MDMin: 8 12:59:09 1615388.383227 326112.2334 MDMin: 9 12:59:14 2262699.628390 494678.7702 MDMin: 10 12:59:17 2232076.209580 549317.2762 MDMin: 11 12:59:22 2262061.333182 631007.2643 MDMin: 12 12:59:26 2273784.249647 609777.4788 MDMin: 13 12:59:30 2582397.653245 554246.1829 MDMin: 14 12:59:35 2655809.815891 619155.1627 MDMin: 15 12:59:40 2666204.372655 494511.2434 MDMin: 16 12:59:44 1608924.780276 372720.4625 MDMin: 17 12:59:49 1845102.702013 493889.3516 MDMin: 18 12:59:54 772843.972810 366880.0425 MDMin: 19 12:59:59 852465.257379 386518.4186 MDMin: 20 13:00:00 893660.284997 369215.9405 MDMin: 21 13:00:04 860710.706278 378875.6465 MDMin: 22 13:00:08 791554.072704 355390.5490 MDMin: 23 13:00:12 776549.825700 376911.7544 MDMin: 24 13:00:14 837603.222437 394215.1016 MDMin: 25 13:00:18 869592.226845 354483.9488 MDMin: 26 13:00:21 871066.809650 402210.0068 MDMin: 27 13:00:25 878052.614169 367529.2108 MDMin: 28 13:00:29 847398.200309 315882.1971 MDMin: 29 13:00:33 743336.812085 367411.7376 MDMin: 30 13:00:36 846989.159722 362545.1717 MDMin: 31 13:00:40 927126.824976 363496.7075 MDMin: 32 13:00:42 837535.369203 358492.4602 MDMin: 33 13:00:46 800604.949530 361082.4043 MDMin: 34 13:00:50 1026622.085689 376583.3228 MDMin: 35 13:00:54 809903.944007 411577.6750 MDMin: 36 13:00:58 910592.646009 330596.5473 MDMin: 37 13:01:03 938222.191206 410154.5925 MDMin: 38 13:01:08 858415.086503 364169.2658 MDMin: 39 13:01:10 916357.407330 354084.1198 MDMin: 40 13:01:12 774424.537053 339752.6241 MDMin: 41 13:01:17 862671.703936 363275.5504 MDMin: 42 13:01:21 760418.972070 311992.8074 MDMin: 43 13:01:26 873803.893837 345142.2610 MDMin: 44 13:01:30 760783.426480 317986.0694 MDMin: 45 13:01:34 1009531.536482 376212.6821 MDMin: 46 13:01:36 836108.373145 327937.7333 MDMin: 47 13:01:40 728639.065455 327487.7853 MDMin: 48 13:01:45 789386.357805 380763.7458 MDMin: 49 13:01:49 825365.210987 370589.5973 MDMin: 50 13:01:53 855735.127176 372277.0442 MDMin: 51 13:01:57 835040.126331 373201.0472 MDMin: 52 13:02:01 825428.588402 364040.6952 MDMin: 53 13:02:06 774854.869379 350544.2400 MDMin: 54 13:02:09 903829.083845 376762.3151 MDMin: 55 13:02:14 792709.359590 387867.8539 MDMin: 56 13:02:16 993641.116211 362966.9043 MDMin: 57 13:02:20 946755.112085 367540.7329 MDMin: 58 13:02:24 796475.070075 379306.0030 MDMin: 59 13:02:27 795842.416249 366409.1937 MDMin: 60 13:02:30 900906.564707 375116.7532 MDMin: 61 13:02:33 900536.981445 418505.7178 MDMin: 62 13:02:37 857211.274802 372267.3666 MDMin: 63 13:02:39 861416.889512 365561.2238 MDMin: 64 13:02:41 798110.229626 356746.6967 MDMin: 65 13:02:42 824924.442487 331457.9428 MDMin: 66 13:02:44 853250.870031 368569.2826 MDMin: 67 13:02:46 1053497.860450 415098.4234 MDMin: 68 13:02:51 849768.712245 314180.1717 MDMin: 69 13:02:55 838911.768910 378144.0512 MDMin: 70 13:02:59 880580.931435 364505.3003 MDMin: 71 13:03:02 782714.655335 408434.5053 MDMin: 72 13:03:05 912058.098172 368178.2047 MDMin: 73 13:03:10 770497.277987 386837.9775 MDMin: 74 13:03:16 874668.331226 388128.1635 MDMin: 75 13:03:21 815028.921597 352593.3404 MDMin: 76 13:03:25 855641.659724 423354.5736 MDMin: 77 13:03:29 873069.813448 374197.9133 MDMin: 78 13:03:34 806579.979232 366217.3342 MDMin: 79 13:03:39 781783.595783 414533.1557 MDMin: 80 13:03:42 852612.019270 372355.0401 MDMin: 81 13:03:44 787542.721637 427091.8280 MDMin: 82 13:03:45 846955.131813 390067.3036 MDMin: 83 13:03:49 911276.675488 360277.6735 MDMin: 84 13:03:53 968908.007928 438491.0954 MDMin: 85 13:03:56 919249.473712 371456.3799 MDMin: 86 13:03:59 1096424.033174 371017.1046 MDMin: 87 13:04:01 796832.561294 385925.6525 MDMin: 88 13:04:04 876746.988964 357429.3523 MDMin: 89 13:04:07 938862.937850 407478.2050 MDMin: 90 13:04:12 865772.138409 391686.3640 MDMin: 91 13:04:17 890302.211386 390925.8382 MDMin: 92 13:04:19 786056.443130 368233.7738 MDMin: 93 13:04:21 932835.691099 515647.4715 MDMin: 94 13:04:24 879981.667992 353330.4790 MDMin: 95 13:04:29 886433.424805 370767.0131 MDMin: 96 13:04:32 738988.321943 351182.6350 MDMin: 97 13:04:36 836088.769255 359490.8059 MDMin: 98 13:04:40 741443.264704 374350.0301 MDMin: 99 13:04:44 755909.204955 368775.9359 MDMin: 100 13:04:49 944581.544214 364309.5551 MDMin: 101 13:04:53 855381.073513 388318.8189 MDMin: 102 13:04:58 927264.805076 350252.8943 MDMin: 103 13:05:01 803005.191285 378620.7173 MDMin: 104 13:05:06 889339.688103 357934.1974 MDMin: 105 13:05:11 849635.037663 355288.1632 MDMin: 106 13:05:15 857653.878098 363970.0072 MDMin: 107 13:05:19 837073.135169 378491.0081 MDMin: 108 13:05:23 1002281.469158 362400.5234 MDMin: 109 13:05:27 868952.478920 393558.2215 MDMin: 110 13:05:31 853982.348303 339004.0001 MDMin: 111 13:05:35 750066.007671 361378.2169 MDMin: 112 13:05:39 862511.444071 377776.9127 MDMin: 113 13:05:44 749537.494723 324631.9614 MDMin: 114 13:05:48 938622.194911 379575.4118 MDMin: 115 13:05:51 900730.129071 409893.5096 MDMin: 116 13:05:55 957896.933117 386097.2329 MDMin: 117 13:06:00 732658.584411 363348.6391 MDMin: 118 13:06:05 827646.439073 351493.5902 MDMin: 119 13:06:09 907652.986007 374268.5062 MDMin: 120 13:06:13 794193.731925 375124.9224 MDMin: 121 13:06:17 881725.883550 530735.3546 MDMin: 122 13:06:21 777338.838100 321650.6752 MDMin: 123 13:06:24 795485.286124 370430.2399 MDMin: 124 13:06:28 912386.456818 381459.5567 MDMin: 125 13:06:31 829993.854252 370047.2539 MDMin: 126 13:06:36 851839.955351 398469.2143 MDMin: 127 13:06:39 786493.255113 397794.1336 MDMin: 128 13:06:44 888100.259076 403684.4307 MDMin: 129 13:06:48 880116.252537 376081.2448 MDMin: 130 13:06:52 1005954.954055 371295.2990 MDMin: 131 13:06:55 850568.186565 337288.7875 MDMin: 132 13:06:59 932673.442359 342335.3325 MDMin: 133 13:07:02 856894.733979 360157.9662 MDMin: 134 13:07:05 952796.500988 371712.9803 MDMin: 135 13:07:09 868003.091059 366015.7424 MDMin: 136 13:07:14 791733.151890 328371.8401 MDMin: 137 13:07:16 722791.954836 384711.6250 MDMin: 138 13:07:19 807827.926490 371004.6762 MDMin: 139 13:07:22 844464.739410 364716.4644 MDMin: 140 13:07:25 834537.237156 367670.3578 MDMin: 141 13:07:28 823142.547322 366142.8967 MDMin: 142 13:07:30 856721.540698 367859.7358 MDMin: 143 13:07:31 803337.527573 373308.5613 MDMin: 144 13:07:33 774330.427354 374797.4235 MDMin: 145 13:07:35 822138.124820 361338.0404 MDMin: 146 13:07:36 883212.252713 374786.0375 MDMin: 147 13:07:40 854130.876000 357443.7088 MDMin: 148 13:07:44 776962.165733 330952.6753 MDMin: 149 13:07:47 834116.697631 394153.2987 MDMin: 150 13:07:52 844614.812564 375326.7420 MDMin: 151 13:07:57 808418.454080 352017.4221 MDMin: 152 13:08:01 850038.999013 348669.1937 MDMin: 153 13:08:04 890058.195894 397538.0460 MDMin: 154 13:08:08 887734.087955 327284.8115 MDMin: 155 13:08:11 910806.595163 352197.0297 MDMin: 156 13:08:15 948976.290626 338523.8091 MDMin: 157 13:08:18 836029.965923 366016.5807 MDMin: 158 13:08:20 874940.534809 379549.5606 MDMin: 159 13:08:24 836262.823797 309599.0909 MDMin: 160 13:08:27 827326.138591 553458.1456 MDMin: 161 13:08:28 830107.879475 332407.4907 MDMin: 162 13:08:30 761936.835144 334645.9246 MDMin: 163 13:08:34 868143.304099 368375.2356 MDMin: 164 13:08:37 884458.348873 362449.9706 MDMin: 165 13:08:40 807369.077723 367113.0923 MDMin: 166 13:08:43 918663.536534 378219.1944 MDMin: 167 13:08:46 954352.939599 372914.9971 MDMin: 168 13:08:49 787929.021102 360020.0489 MDMin: 169 13:08:52 852766.541545 371080.1430 MDMin: 170 13:08:54 820348.285066 376124.1033 MDMin: 171 13:08:57 770020.278167 345619.2463 MDMin: 172 13:08:59 779575.642244 356611.0963 MDMin: 173 13:09:01 807596.831851 368563.7011 MDMin: 174 13:09:04 810474.242782 338449.3508 MDMin: 175 13:09:08 846494.651655 359542.3046 MDMin: 176 13:09:11 803886.883353 417205.1453 MDMin: 177 13:09:14 781986.158953 329672.6124 MDMin: 178 13:09:17 836086.962645 560404.4347 MDMin: 179 13:09:19 894365.311600 358229.1778 MDMin: 180 13:09:22 839034.745342 365589.9424 MDMin: 181 13:09:23 839436.400225 407083.0218 MDMin: 182 13:09:25 867302.102515 370734.8197 MDMin: 183 13:09:28 779067.802820 368726.3633 MDMin: 184 13:09:29 893740.779838 381289.4671 MDMin: 185 13:09:31 850010.876088 356921.6524 MDMin: 186 13:09:32 844101.203149 372000.0836 MDMin: 187 13:09:34 814237.064740 378369.2880 MDMin: 188 13:09:35 849326.017446 423142.5173 MDMin: 189 13:09:37 750898.036137 374430.5315 MDMin: 190 13:09:39 881172.692611 380092.5100 MDMin: 191 13:09:40 854877.767265 357998.9794 MDMin: 192 13:09:41 890333.775176 330595.5238 MDMin: 193 13:09:43 729732.475080 350934.1702 MDMin: 194 13:09:44 787204.903900 367592.5248 MDMin: 195 13:09:45 889517.194046 342050.9882 MDMin: 196 13:09:46 891249.383293 369056.1407 MDMin: 197 13:09:48 835882.669268 358707.6701 MDMin: 198 13:09:49 797981.267643 317562.6094 MDMin: 199 13:09:51 894023.660632 444301.4712 MDMin: 200 13:09:52 844213.904025 398246.3332 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: -871289.022155 Iterations: 29 Function evaluations: 59 Formation Energy: 6.179098765575873 Migration Energy: 875410.6998820952 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 13:10:01 -7122.497386 12.4372 MDMin: 1 13:10:03 -7123.790196 9.0049 MDMin: 2 13:10:04 -7120.553642 12.6278 MDMin: 3 13:10:06 -7118.125730 15.0443 MDMin: 4 13:10:07 -7108.714619 18.3715 MDMin: 5 13:10:09 -7095.867934 26.1223 MDMin: 6 13:10:10 -7004.334771 55.8377 MDMin: 7 13:10:12 33504.426006 45247.2976 MDMin: 8 13:10:14 685980.911329 215751.6691 MDMin: 9 13:10:15 2594211.335417 419970.1638 MDMin: 10 13:10:17 3351782.698538 456731.6064 MDMin: 11 13:10:18 3606266.367039 658201.9591 MDMin: 12 13:10:20 4215441.289434 960918.1670 MDMin: 13 13:10:22 3775521.020725 529302.6485 MDMin: 14 13:10:24 3799343.250440 768298.3655 MDMin: 15 13:10:26 3616716.613664 541198.2849 MDMin: 16 13:10:28 2799449.710128 386105.2232 MDMin: 17 13:10:30 3012965.286889 490012.2290 MDMin: 18 13:10:32 1417236.417553 373388.0903 MDMin: 19 13:10:34 1381005.754241 355177.2794 MDMin: 20 13:10:36 1283903.474918 388308.7438 MDMin: 21 13:10:37 1432248.552103 330959.9755 MDMin: 22 13:10:39 1437406.747100 359406.6693 MDMin: 23 13:10:41 1387875.422332 376270.0260 MDMin: 24 13:10:43 1368167.178903 384591.0908 MDMin: 25 13:10:45 1536799.339074 402926.4822 MDMin: 26 13:10:47 1438400.660524 403625.9237 MDMin: 27 13:10:49 1403458.851607 358963.5080 MDMin: 28 13:10:51 1508225.788632 377913.2395 MDMin: 29 13:10:53 1283290.214264 364016.1578 MDMin: 30 13:10:55 1366943.388786 359743.2607 MDMin: 31 13:10:56 1211626.771389 327563.8972 MDMin: 32 13:10:58 1287151.760145 387753.4196 MDMin: 33 13:11:00 1305130.593993 379290.7451 MDMin: 34 13:11:02 1411435.227594 320809.5377 MDMin: 35 13:11:04 1374903.507678 377169.9230 MDMin: 36 13:11:06 1260571.447295 370042.3853 MDMin: 37 13:11:08 1409038.756716 376835.4086 MDMin: 38 13:11:10 1256557.184126 357474.1535 MDMin: 39 13:11:12 1311962.302104 456082.7189 MDMin: 40 13:11:13 1278317.562009 375980.9550 MDMin: 41 13:11:15 1377417.929440 360968.9341 MDMin: 42 13:11:17 1445087.667800 374523.7411 MDMin: 43 13:11:19 1471328.827267 365431.7094 MDMin: 44 13:11:21 1349095.797796 361178.9446 MDMin: 45 13:11:23 1291939.080895 397034.0421 MDMin: 46 13:11:25 1347332.037679 464945.0812 MDMin: 47 13:11:27 1414885.018296 437040.7955 MDMin: 48 13:11:28 1371500.708647 379401.1684 MDMin: 49 13:11:30 1703737.248195 378215.7408 MDMin: 50 13:11:32 1318501.407279 448943.2257 MDMin: 51 13:11:34 1393812.575267 338210.9031 MDMin: 52 13:11:36 1363015.427012 466194.5132 MDMin: 53 13:11:38 1303913.001298 379558.5430 MDMin: 54 13:11:40 1404613.468022 374312.0980 MDMin: 55 13:11:42 1388313.957425 476804.4186 MDMin: 56 13:11:44 1320148.311253 395258.7276 MDMin: 57 13:11:45 1483826.007255 376156.2563 MDMin: 58 13:11:47 1358712.045732 341261.3666 MDMin: 59 13:11:49 1437416.235084 386902.9328 MDMin: 60 13:11:51 1559122.870515 367121.6532 MDMin: 61 13:11:53 1379434.950635 409727.0995 MDMin: 62 13:11:55 1393478.124750 372497.5935 MDMin: 63 13:11:57 1325190.174666 373676.2497 MDMin: 64 13:11:59 1394566.106426 371210.0588 MDMin: 65 13:12:01 1330221.975227 371319.4055 MDMin: 66 13:12:03 1466462.563942 398903.6603 MDMin: 67 13:12:04 1534553.125139 393776.8087 MDMin: 68 13:12:06 1392189.939620 365208.2391 MDMin: 69 13:12:08 1446206.359128 433216.3840 MDMin: 70 13:12:10 1401288.972180 396813.1639 MDMin: 71 13:12:12 1369244.470302 351775.7489 MDMin: 72 13:12:14 1445673.569788 373192.8654 MDMin: 73 13:12:16 1544365.227477 389410.6738 MDMin: 74 13:12:18 1385605.205359 444072.6029 MDMin: 75 13:12:20 1371571.767003 404782.6157 MDMin: 76 13:12:21 1283146.563527 438941.8053 MDMin: 77 13:12:23 1384797.075695 391863.9353 MDMin: 78 13:12:25 1380611.428189 371298.4727 MDMin: 79 13:12:27 1398683.262998 400415.4962 MDMin: 80 13:12:29 1392296.564459 410505.6107 MDMin: 81 13:12:31 1324655.871213 381541.4211 MDMin: 82 13:12:33 1340497.930983 381584.2250 MDMin: 83 13:12:35 1366617.040242 365878.6198 MDMin: 84 13:12:37 1342664.811198 377863.2160 MDMin: 85 13:12:39 1545244.116888 349208.8145 MDMin: 86 13:12:40 1371273.019930 429970.4955 MDMin: 87 13:12:42 1325537.869078 375961.2676 MDMin: 88 13:12:44 1502921.322377 372775.7353 MDMin: 89 13:12:46 1429186.542356 371706.5282 MDMin: 90 13:12:48 1239453.712884 427915.1927 MDMin: 91 13:12:50 1269067.322682 378308.8727 MDMin: 92 13:12:52 1330525.749446 377835.4525 MDMin: 93 13:12:54 1492495.120019 400909.6880 MDMin: 94 13:12:56 1449889.630658 368204.8831 MDMin: 95 13:12:58 1547356.004535 372047.3240 MDMin: 96 13:13:00 1383367.363212 330121.5155 MDMin: 97 13:13:02 1340254.446916 367291.3305 MDMin: 98 13:13:03 1340300.833539 369545.6440 MDMin: 99 13:13:05 1433601.349546 399619.9812 MDMin: 100 13:13:07 1485584.178010 361310.0407 MDMin: 101 13:13:09 1460650.473305 375799.1563 MDMin: 102 13:13:11 1313722.553151 363104.1104 MDMin: 103 13:13:13 1388951.305896 471964.0043 MDMin: 104 13:13:15 1297284.492983 370425.0719 MDMin: 105 13:13:17 1371493.619833 370091.6382 MDMin: 106 13:13:19 1319471.187680 376150.6121 MDMin: 107 13:13:20 1344409.218329 380719.8319 MDMin: 108 13:13:22 1391482.728550 363423.7337 MDMin: 109 13:13:24 1317759.263893 373992.5489 MDMin: 110 13:13:26 1487608.037108 399697.5516 MDMin: 111 13:13:28 1245265.645809 372848.1965 MDMin: 112 13:13:30 1422861.590271 427186.0677 MDMin: 113 13:13:32 1366340.286017 373353.2796 MDMin: 114 13:13:34 1436791.743288 368662.1640 MDMin: 115 13:13:35 1396278.191709 355119.4548 MDMin: 116 13:13:37 1243897.602611 375451.4684 MDMin: 117 13:13:39 1507412.601853 375356.9187 MDMin: 118 13:13:41 1552072.554802 399299.6381 MDMin: 119 13:13:43 1290440.061738 355877.4482 MDMin: 120 13:13:45 1354667.449595 370999.0793 MDMin: 121 13:13:47 1424608.766552 347199.2897 MDMin: 122 13:13:49 1222601.739340 363692.6414 MDMin: 123 13:13:51 1432816.504480 366829.3496 MDMin: 124 13:13:52 1250215.688341 392756.6383 MDMin: 125 13:13:54 1371781.096658 375867.5035 MDMin: 126 13:13:56 1294385.342520 366707.6571 MDMin: 127 13:13:58 1298571.161825 362637.0192 MDMin: 128 13:14:00 1331285.490734 377231.5362 MDMin: 129 13:14:02 1441145.899198 351358.2468 MDMin: 130 13:14:04 1337119.856705 426253.0007 MDMin: 131 13:14:06 1308153.198409 376555.3424 MDMin: 132 13:14:07 1496381.774159 377559.8297 MDMin: 133 13:14:09 1348360.402772 369642.9644 MDMin: 134 13:14:11 1284761.676555 377921.7446 MDMin: 135 13:14:13 1468094.917080 472874.5033 MDMin: 136 13:14:15 1340939.763122 394310.1094 MDMin: 137 13:14:17 1622002.510210 384471.2612 MDMin: 138 13:14:19 1309210.068846 458776.4649 MDMin: 139 13:14:21 1348667.087113 411999.1516 MDMin: 140 13:14:22 1357477.031085 372865.4258 MDMin: 141 13:14:24 1292286.202447 378107.7151 MDMin: 142 13:14:26 1437568.207504 463575.5393 MDMin: 143 13:14:28 1500837.097934 369313.6497 MDMin: 144 13:14:30 1390334.158965 406917.1108 MDMin: 145 13:14:32 1391506.078259 386720.4545 MDMin: 146 13:14:34 1302573.270459 387775.6947 MDMin: 147 13:14:36 1334780.754851 376897.5583 MDMin: 148 13:14:38 1571564.983046 375314.0611 MDMin: 149 13:14:39 1418321.698897 397029.6483 MDMin: 150 13:14:41 1400213.436848 415491.5620 MDMin: 151 13:14:43 1312713.033100 354846.3431 MDMin: 152 13:14:45 1314053.334595 401136.4116 MDMin: 153 13:14:47 1294187.659285 343215.9529 MDMin: 154 13:14:49 1291607.879433 335567.2761 MDMin: 155 13:14:51 1409338.371179 365658.6770 MDMin: 156 13:14:53 1507123.452216 358620.3726 MDMin: 157 13:14:55 1579284.386569 410534.4585 MDMin: 158 13:14:56 1413782.103091 360105.4164 MDMin: 159 13:14:58 1327048.503167 378536.9071 MDMin: 160 13:15:00 1528319.070624 421159.5685 MDMin: 161 13:15:02 1509030.829192 367273.8132 MDMin: 162 13:15:04 1436681.105795 342648.9282 MDMin: 163 13:15:06 1423026.400742 469083.5082 MDMin: 164 13:15:08 1264771.310468 372681.4096 MDMin: 165 13:15:10 1363337.672178 421139.1271 MDMin: 166 13:15:12 1313687.389028 436141.7948 MDMin: 167 13:15:13 1359888.339667 395757.6714 MDMin: 168 13:15:15 1343646.045926 345881.5044 MDMin: 169 13:15:17 1383538.698252 409793.9161 MDMin: 170 13:15:19 1472378.208551 413174.6344 MDMin: 171 13:15:21 1564957.821489 408639.6966 MDMin: 172 13:15:23 1356795.101841 507445.0934 MDMin: 173 13:15:25 1425859.392746 419943.0738 MDMin: 174 13:15:27 1345858.366219 374005.3398 MDMin: 175 13:15:29 1388695.283096 341968.4721 MDMin: 176 13:15:30 1500102.427444 364489.5298 MDMin: 177 13:15:32 1317183.325666 376303.2309 MDMin: 178 13:15:34 1430866.601618 398962.7917 MDMin: 179 13:15:36 1363320.871742 369330.6406 MDMin: 180 13:15:38 1460043.604427 376772.3151 MDMin: 181 13:15:40 1460050.475306 358978.7314 MDMin: 182 13:15:42 1395335.140896 373437.7606 MDMin: 183 13:15:44 1376043.792096 510213.2314 MDMin: 184 13:15:46 1306153.094264 373316.6291 MDMin: 185 13:15:48 1395656.494154 371501.0422 MDMin: 186 13:15:49 1458089.637708 377668.0467 MDMin: 187 13:15:51 1389703.203807 371567.1755 MDMin: 188 13:15:53 1426380.389781 375994.4916 MDMin: 189 13:15:55 1441172.975325 377473.4994 MDMin: 190 13:15:57 1376832.570667 376047.3596 MDMin: 191 13:15:59 1334991.718921 427775.2608 MDMin: 192 13:16:01 1362823.955264 361173.5830 MDMin: 193 13:16:02 1269993.095257 375579.3061 MDMin: 194 13:16:04 1407798.474987 395357.6458 MDMin: 195 13:16:06 1317516.327487 389662.3048 MDMin: 196 13:16:08 1297690.492108 368836.1868 MDMin: 197 13:16:09 1325877.684431 376899.3033 MDMin: 198 13:16:11 1448100.139177 354568.8402 MDMin: 199 13:16:13 1391179.823542 373757.8921 MDMin: 200 13:16:15 1229236.732347 388562.3674 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: -1242618.977105 Iterations: 25 Function evaluations: 50 Formation Energy: 6.17901809606974 Migration Energy: 1249751.7568855716 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 381469.54454211716, 6.179316738086982] [5, 875410.6998820952, 6.179098765575873] [6, 1249751.7568855716, 6.17901809606974] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [381469.54454211716, 875410.6998820952] Fitting Results: (array([ 1393644.04318961, -64779167.91343972]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [875410.6998820952, 1249751.7568855716] Fitting Results: (array([ 1.76395651e+06, -1.11068226e+08]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [381469.54454211716, 875410.6998820952, 1249751.7568855716] Fitting Results: (array([ 1556511.54311092, -76550379.75634308]), array([7.43239558e+09]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [6.179316738086982, 6.179098765575873] Fitting Results: (array([6.17887007, 0.02858656]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [6.179098765575873, 6.17901809606974] Fitting Results: (array([6.17890729, 0.02393491]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [6.179316738086982, 6.179098765575873, 6.17901809606974] Fitting Results: (array([6.17888644, 0.02740365]), array([7.50561482e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1763956.5055167207, 207444.96240580198] Vacancy Formation Energy: [6.1789072863085694, 2.0846426625809045e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 1763956.5055167207 "source-unit" "eV" "source-std-uncert-value" 207444.96240580198 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.607383415102959 "source-unit" "angstrom" } "host-b" { "source-value" 3.607383415102959 "source-unit" "angstrom" } "host-c" { "source-value" 3.607383415102959 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 6.1789072863085694 "source-unit" "eV" "source-std-uncert-value" 2.0846426625809045e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.607383415102959 "source-unit" "angstrom" } "host-b" { "source-value" 3.607383415102959 "source-unit" "angstrom" } "host-c" { "source-value" 3.607383415102959 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -33.08903266911206 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.607383415102959 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.607383415102959 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.607383415102959 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } ]