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: Co IMD_EAM_Schopf_AlNiCo_A__MO_122703700223_002 hcp [1.4020785168899998, 2.37408672174] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:02:58 -6936.830865 88.3026 MDMin: 1 23:02:59 -6640.171946 166.6181 MDMin: 2 23:03:01 -2986.317393 560.8657 MDMin: 3 23:03:03 2712.309055 882.5871 MDMin: 4 23:03:05 2370.570116 735.1365 MDMin: 5 23:03:06 1530.082120 684.2933 MDMin: 6 23:03:07 1516.607726 566.2398 MDMin: 7 23:03:08 1384.712712 527.4874 MDMin: 8 23:03:09 1540.195497 538.2779 MDMin: 9 23:03:11 1307.640951 498.8076 MDMin: 10 23:03:11 1075.043820 449.1704 MDMin: 11 23:03:12 1122.136501 426.8916 MDMin: 12 23:03:13 1201.458655 484.9624 MDMin: 13 23:03:14 1101.778410 527.7719 MDMin: 14 23:03:15 955.992835 467.2754 MDMin: 15 23:03:16 974.034276 423.0312 MDMin: 16 23:03:17 852.174873 469.2641 MDMin: 17 23:03:17 887.913199 373.5182 MDMin: 18 23:03:18 842.487067 446.0586 MDMin: 19 23:03:19 751.353364 375.7457 MDMin: 20 23:03:20 892.049763 424.7101 MDMin: 21 23:03:21 680.519208 476.0816 MDMin: 22 23:03:22 695.935044 387.5144 MDMin: 23 23:03:23 577.011806 327.5650 MDMin: 24 23:03:23 540.146437 377.4258 MDMin: 25 23:03:24 481.167730 316.7274 MDMin: 26 23:03:25 608.317822 349.9096 MDMin: 27 23:03:26 746.672280 389.0017 MDMin: 28 23:03:26 556.456392 343.9046 MDMin: 29 23:03:27 496.274514 367.9118 MDMin: 30 23:03:28 386.215985 345.4430 MDMin: 31 23:03:29 319.781751 417.6231 MDMin: 32 23:03:30 431.647592 276.9824 MDMin: 33 23:03:31 467.931028 397.0149 MDMin: 34 23:03:32 389.730029 316.2757 MDMin: 35 23:03:32 322.733967 358.9147 MDMin: 36 23:03:33 275.757598 315.1948 MDMin: 37 23:03:34 506.029197 374.6322 MDMin: 38 23:03:35 317.633249 339.2981 MDMin: 39 23:03:35 80.679007 277.8183 MDMin: 40 23:03:36 161.527062 417.5633 MDMin: 41 23:03:37 70.416248 283.6265 MDMin: 42 23:03:38 112.022789 315.4028 MDMin: 43 23:03:38 163.481977 336.2201 MDMin: 44 23:03:39 121.305648 280.9103 MDMin: 45 23:03:39 232.343057 268.9139 MDMin: 46 23:03:40 162.354876 298.1601 MDMin: 47 23:03:40 88.237959 325.6098 MDMin: 48 23:03:41 -27.952680 278.6885 MDMin: 49 23:03:42 -69.254383 260.3348 MDMin: 50 23:03:42 40.394737 343.1461 MDMin: 51 23:03:43 43.522889 248.5361 MDMin: 52 23:03:43 -3.048232 258.6798 MDMin: 53 23:03:44 -153.116463 262.1585 MDMin: 54 23:03:45 -78.329674 286.9507 MDMin: 55 23:03:45 -158.588973 294.5267 MDMin: 56 23:03:46 -264.127775 282.8158 MDMin: 57 23:03:47 -150.801233 276.4100 MDMin: 58 23:03:48 -259.893899 387.5581 MDMin: 59 23:03:48 -276.804528 364.9918 MDMin: 60 23:03:49 -246.627479 285.2339 MDMin: 61 23:03:50 -287.577755 237.0013 MDMin: 62 23:03:51 -105.968499 286.5781 MDMin: 63 23:03:52 -190.507339 263.7891 MDMin: 64 23:03:52 -170.892574 238.8072 MDMin: 65 23:03:53 -249.615586 272.0727 MDMin: 66 23:03:54 -329.202531 272.7962 MDMin: 67 23:03:55 -372.571958 221.5601 MDMin: 68 23:03:56 -403.944708 259.3960 MDMin: 69 23:03:57 -307.680253 253.2768 MDMin: 70 23:03:58 -377.489575 223.5075 MDMin: 71 23:03:58 -400.328803 245.2433 MDMin: 72 23:04:00 -402.069147 253.5917 MDMin: 73 23:04:00 -425.260688 278.0564 MDMin: 74 23:04:01 -396.346654 233.3093 MDMin: 75 23:04:02 -406.420765 223.2814 MDMin: 76 23:04:02 -425.840344 213.1204 MDMin: 77 23:04:03 -435.630337 217.2593 MDMin: 78 23:04:04 -400.466153 293.6020 MDMin: 79 23:04:05 -309.647940 277.3602 MDMin: 80 23:04:05 -250.835044 277.4116 MDMin: 81 23:04:06 -316.751933 194.3589 MDMin: 82 23:04:07 -327.856267 209.0534 MDMin: 83 23:04:07 -429.837000 237.9127 MDMin: 84 23:04:08 -465.184671 237.0134 MDMin: 85 23:04:09 -532.559662 228.8721 MDMin: 86 23:04:09 -588.927795 197.5962 MDMin: 87 23:04:10 -528.985645 253.0847 MDMin: 88 23:04:11 -537.266237 263.5639 MDMin: 89 23:04:11 -583.738734 152.1871 MDMin: 90 23:04:12 -585.620760 167.0265 MDMin: 91 23:04:13 -537.177499 253.0863 MDMin: 92 23:04:14 -570.639661 234.7071 MDMin: 93 23:04:15 -498.036124 229.4127 MDMin: 94 23:04:15 -557.264907 221.7154 MDMin: 95 23:04:16 -473.340760 210.2294 MDMin: 96 23:04:17 -589.622686 186.9220 MDMin: 97 23:04:17 -593.013581 177.9640 MDMin: 98 23:04:18 -653.088271 148.1351 MDMin: 99 23:04:19 -608.135047 163.3855 MDMin: 100 23:04:19 -643.469412 247.4818 MDMin: 101 23:04:20 -656.082543 152.0890 MDMin: 102 23:04:21 -602.691693 254.4363 MDMin: 103 23:04:21 -676.421516 153.1384 MDMin: 104 23:04:22 -602.503230 227.2195 MDMin: 105 23:04:22 -564.138497 162.3279 MDMin: 106 23:04:23 -654.835425 148.0982 MDMin: 107 23:04:24 -544.275925 152.2822 MDMin: 108 23:04:25 -513.671073 162.4382 MDMin: 109 23:04:25 -586.461021 231.6873 MDMin: 110 23:04:26 -589.242352 215.3983 MDMin: 111 23:04:27 -657.797790 180.1448 MDMin: 112 23:04:27 -699.620677 143.3937 MDMin: 113 23:04:28 -628.440458 180.0303 MDMin: 114 23:04:28 -610.922161 181.8204 MDMin: 115 23:04:29 -621.241076 152.9317 MDMin: 116 23:04:29 -627.871985 152.6945 MDMin: 117 23:04:30 -623.814251 151.0930 MDMin: 118 23:04:31 -645.583966 227.3201 MDMin: 119 23:04:31 -645.861119 115.8075 MDMin: 120 23:04:32 -701.057315 136.8852 MDMin: 121 23:04:32 -724.737084 152.2290 MDMin: 122 23:04:33 -698.986867 126.9518 MDMin: 123 23:04:34 -664.708163 134.7631 MDMin: 124 23:04:34 -621.612398 221.9863 MDMin: 125 23:04:35 -530.695731 168.2073 MDMin: 126 23:04:35 -575.938628 178.7528 MDMin: 127 23:04:36 -610.223771 165.4751 MDMin: 128 23:04:36 -465.114460 172.2333 MDMin: 129 23:04:37 -547.141453 232.4378 MDMin: 130 23:04:37 -625.831274 142.1373 MDMin: 131 23:04:38 -605.588959 152.2636 MDMin: 132 23:04:39 -446.383641 247.8436 MDMin: 133 23:04:40 -510.075464 149.2429 MDMin: 134 23:04:40 -635.857925 147.7919 MDMin: 135 23:04:41 -612.073975 234.4946 MDMin: 136 23:04:41 -575.288050 159.3459 MDMin: 137 23:04:42 -536.125798 316.0244 MDMin: 138 23:04:43 -584.021818 152.0283 MDMin: 139 23:04:43 -529.750536 188.6590 MDMin: 140 23:04:44 -491.061538 156.3673 MDMin: 141 23:04:45 -486.670038 190.0565 MDMin: 142 23:04:45 -569.173543 156.5538 MDMin: 143 23:04:46 -546.995913 247.1510 MDMin: 144 23:04:46 -499.013548 226.2115 MDMin: 145 23:04:47 -526.827098 149.2249 MDMin: 146 23:04:48 -602.617780 137.5687 MDMin: 147 23:04:48 -632.540559 129.3833 MDMin: 148 23:04:49 -699.544099 130.6564 MDMin: 149 23:04:49 -747.373296 119.3145 MDMin: 150 23:04:50 -757.379951 76.5482 MDMin: 151 23:04:50 -740.701586 114.9324 MDMin: 152 23:04:51 -749.202902 108.1846 MDMin: 153 23:04:51 -779.573581 72.8498 MDMin: 154 23:04:52 -776.370572 119.1657 MDMin: 155 23:04:52 -779.139357 65.8710 MDMin: 156 23:04:53 -764.357347 146.6878 MDMin: 157 23:04:53 -727.150198 148.8645 MDMin: 158 23:04:54 -703.924477 118.9136 MDMin: 159 23:04:55 -690.584171 159.8745 MDMin: 160 23:04:55 -717.195651 130.2926 MDMin: 161 23:04:56 -701.054353 123.1988 MDMin: 162 23:04:56 -777.134363 79.3218 MDMin: 163 23:04:57 -826.830812 8.6617 MDMin: 164 23:04:57 -837.027907 5.3170 MDMin: 165 23:04:57 -838.273363 6.2710 MDMin: 166 23:04:58 -841.829984 4.0849 MDMin: 167 23:04:59 -843.724228 3.2910 MDMin: 168 23:04:59 -848.340258 6.5676 MDMin: 169 23:05:00 -855.135476 3.2701 MDMin: 170 23:05:00 -856.408339 3.2215 MDMin: 171 23:05:01 -856.924109 2.5462 MDMin: 172 23:05:01 -856.763708 2.0815 MDMin: 173 23:05:02 -858.683116 1.7116 MDMin: 174 23:05:02 -858.466665 2.2562 MDMin: 175 23:05:03 -859.966279 4.1769 MDMin: 176 23:05:03 -861.514163 1.5430 MDMin: 177 23:05:04 -863.901988 4.1745 MDMin: 178 23:05:04 -864.301704 2.5285 MDMin: 179 23:05:05 -864.058363 2.4121 MDMin: 180 23:05:05 -865.073121 1.5435 MDMin: 181 23:05:06 -865.507739 2.0059 MDMin: 182 23:05:06 -866.598141 1.6886 MDMin: 183 23:05:07 -867.190714 2.6475 MDMin: 184 23:05:08 -866.629815 1.7188 MDMin: 185 23:05:08 -866.981185 1.5318 MDMin: 186 23:05:09 -867.925024 1.5441 MDMin: 187 23:05:09 -867.522363 1.5006 MDMin: 188 23:05:10 -868.666330 1.3681 MDMin: 189 23:05:10 -868.589505 1.4213 MDMin: 190 23:05:11 -869.490889 1.4359 MDMin: 191 23:05:11 -868.419443 1.5871 MDMin: 192 23:05:12 -867.334075 5.2730 MDMin: 193 23:05:12 -868.711890 1.5429 MDMin: 194 23:05:13 -871.496837 1.5553 MDMin: 195 23:05:13 -869.137823 1.9948 MDMin: 196 23:05:14 -869.243321 9.8695 MDMin: 197 23:05:14 -870.360965 2.6780 MDMin: 198 23:05:15 -869.617737 2.6150 MDMin: 199 23:05:15 -870.974142 3.0518 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 873.847114 Iterations: 20 Function evaluations: 40 Formation Energy: 33.0429097346 Migration Energy: 6098.10573279 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:05:32 -12056.659011 88.7699 MDMin: 1 23:05:33 -11760.335530 171.1395 MDMin: 2 23:05:36 -7539.688793 569.9692 MDMin: 3 23:05:38 4527.890135 1065.4000 MDMin: 4 23:05:41 3590.754206 1015.7061 MDMin: 5 23:05:43 2675.355649 809.1612 MDMin: 6 23:05:45 2244.511582 634.2068 MDMin: 7 23:05:47 2202.460871 539.6162 MDMin: 8 23:05:49 2154.117844 600.3725 MDMin: 9 23:05:51 2394.625799 519.6858 MDMin: 10 23:05:52 2165.291616 545.6764 MDMin: 11 23:05:53 2019.492167 515.5683 MDMin: 12 23:05:55 2096.486985 452.7686 MDMin: 13 23:05:56 2144.553589 443.5082 MDMin: 14 23:05:57 1937.731325 459.5873 MDMin: 15 23:05:58 1843.780856 400.0542 MDMin: 16 23:05:59 1871.121557 496.0209 MDMin: 17 23:06:01 1742.738467 478.1943 MDMin: 18 23:06:02 1956.677093 509.8692 MDMin: 19 23:06:03 1630.602658 517.3785 MDMin: 20 23:06:04 1586.754449 496.9017 MDMin: 21 23:06:05 1650.546675 494.6878 MDMin: 22 23:06:07 1389.720636 462.4487 MDMin: 23 23:06:08 1584.209549 392.9749 MDMin: 24 23:06:09 1372.857337 435.8757 MDMin: 25 23:06:10 1388.581734 369.2332 MDMin: 26 23:06:11 1257.421477 445.9257 MDMin: 27 23:06:12 1253.537905 428.8020 MDMin: 28 23:06:14 1298.865911 405.9966 MDMin: 29 23:06:15 1040.392173 424.5918 MDMin: 30 23:06:16 1335.593068 380.5864 MDMin: 31 23:06:17 1027.537915 356.8310 MDMin: 32 23:06:18 1005.810588 402.1887 MDMin: 33 23:06:19 1159.490865 434.0865 MDMin: 34 23:06:20 912.326543 415.0717 MDMin: 35 23:06:21 1060.847586 431.1605 MDMin: 36 23:06:22 771.801882 364.9121 MDMin: 37 23:06:23 954.504086 422.0395 MDMin: 38 23:06:24 815.244791 384.0081 MDMin: 39 23:06:24 776.518460 385.8232 MDMin: 40 23:06:25 800.877066 390.7253 MDMin: 41 23:06:26 916.177354 343.6988 MDMin: 42 23:06:27 758.903954 352.2910 MDMin: 43 23:06:28 565.397188 333.9605 MDMin: 44 23:06:29 707.011207 362.0836 MDMin: 45 23:06:30 577.464687 298.9295 MDMin: 46 23:06:31 528.085980 330.0193 MDMin: 47 23:06:32 483.518990 346.6459 MDMin: 48 23:06:33 449.190921 403.2234 MDMin: 49 23:06:34 450.821489 335.7377 MDMin: 50 23:06:35 499.151933 334.4291 MDMin: 51 23:06:36 490.318969 291.7955 MDMin: 52 23:06:37 421.092987 396.5676 MDMin: 53 23:06:37 349.109404 332.0692 MDMin: 54 23:06:38 251.561962 386.0633 MDMin: 55 23:06:39 279.929473 431.2799 MDMin: 56 23:06:40 351.397948 335.4385 MDMin: 57 23:06:41 232.308656 314.2773 MDMin: 58 23:06:42 409.279988 325.6298 MDMin: 59 23:06:43 179.294916 364.3603 MDMin: 60 23:06:44 93.866919 296.8007 MDMin: 61 23:06:45 71.578584 333.9939 MDMin: 62 23:06:45 108.628378 250.1577 MDMin: 63 23:06:46 67.019059 396.4134 MDMin: 64 23:06:47 71.521636 284.8206 MDMin: 65 23:06:48 -57.721288 337.1528 MDMin: 66 23:06:49 -116.187523 284.1370 MDMin: 67 23:06:50 -205.583102 330.0304 MDMin: 68 23:06:51 -84.812922 303.4705 MDMin: 69 23:06:52 -121.647940 295.4217 MDMin: 70 23:06:52 -251.686518 330.8006 MDMin: 71 23:06:53 -178.692531 319.9967 MDMin: 72 23:06:54 -204.705407 271.5579 MDMin: 73 23:06:55 -217.833041 272.9295 MDMin: 74 23:06:56 -241.516206 329.6598 MDMin: 75 23:06:57 -206.622602 325.0931 MDMin: 76 23:06:57 -20.849375 287.7241 MDMin: 77 23:06:58 -76.409128 286.8561 MDMin: 78 23:06:59 -288.229115 288.4379 MDMin: 79 23:07:00 -281.593497 241.4634 MDMin: 80 23:07:01 -507.911836 269.4097 MDMin: 81 23:07:02 -613.016068 276.0500 MDMin: 82 23:07:02 -529.859062 277.7503 MDMin: 83 23:07:03 -392.425836 283.7502 MDMin: 84 23:07:04 -456.379393 265.5647 MDMin: 85 23:07:05 -514.180458 267.7734 MDMin: 86 23:07:06 -441.143584 326.8680 MDMin: 87 23:07:06 -449.748024 282.0273 MDMin: 88 23:07:07 -414.702508 299.9303 MDMin: 89 23:07:08 -539.768459 291.8689 MDMin: 90 23:07:09 -615.660716 273.2122 MDMin: 91 23:07:10 -632.559956 360.0733 MDMin: 92 23:07:11 -704.159833 270.1175 MDMin: 93 23:07:11 -489.395985 290.4886 MDMin: 94 23:07:12 -615.151516 300.3029 MDMin: 95 23:07:13 -575.254007 278.1144 MDMin: 96 23:07:14 -685.662508 323.4602 MDMin: 97 23:07:15 -696.611061 259.1543 MDMin: 98 23:07:15 -618.152856 306.9369 MDMin: 99 23:07:16 -517.029048 265.5605 MDMin: 100 23:07:17 -418.001714 362.7935 MDMin: 101 23:07:18 -377.422247 232.3646 MDMin: 102 23:07:19 -538.584249 266.6947 MDMin: 103 23:07:19 -673.613885 246.0365 MDMin: 104 23:07:20 -707.425677 253.3923 MDMin: 105 23:07:21 -768.386957 280.6908 MDMin: 106 23:07:22 -748.302299 269.2761 MDMin: 107 23:07:22 -802.570966 250.8627 MDMin: 108 23:07:23 -801.828817 259.7009 MDMin: 109 23:07:24 -806.228718 241.1163 MDMin: 110 23:07:25 -962.296829 269.0619 MDMin: 111 23:07:26 -975.854572 251.0244 MDMin: 112 23:07:26 -938.854020 275.2485 MDMin: 113 23:07:27 -1003.205628 272.2342 MDMin: 114 23:07:28 -861.258329 274.8282 MDMin: 115 23:07:29 -877.842478 304.3612 MDMin: 116 23:07:30 -794.581552 323.5408 MDMin: 117 23:07:30 -808.706704 256.2507 MDMin: 118 23:07:31 -717.225779 262.1645 MDMin: 119 23:07:32 -778.229097 286.8966 MDMin: 120 23:07:33 -781.068245 262.3165 MDMin: 121 23:07:33 -873.349586 251.2157 MDMin: 122 23:07:34 -840.055549 216.3471 MDMin: 123 23:07:35 -885.001738 212.4851 MDMin: 124 23:07:35 -668.830283 311.2784 MDMin: 125 23:07:36 -768.388314 273.7461 MDMin: 126 23:07:37 -727.970380 228.6207 MDMin: 127 23:07:38 -800.819880 210.5271 MDMin: 128 23:07:38 -659.798797 260.6592 MDMin: 129 23:07:39 -673.239879 219.3636 MDMin: 130 23:07:40 -680.004252 178.9973 MDMin: 131 23:07:41 -640.910502 243.0169 MDMin: 132 23:07:41 -723.375279 237.8681 MDMin: 133 23:07:42 -616.969111 262.8231 MDMin: 134 23:07:43 -646.001282 207.3196 MDMin: 135 23:07:43 -839.324571 201.9363 MDMin: 136 23:07:44 -863.495581 348.0098 MDMin: 137 23:07:45 -878.666448 222.5439 MDMin: 138 23:07:45 -921.764121 274.4091 MDMin: 139 23:07:46 -945.571306 181.8642 MDMin: 140 23:07:47 -844.849561 244.8678 MDMin: 141 23:07:47 -819.084934 255.8300 MDMin: 142 23:07:48 -759.175263 237.2518 MDMin: 143 23:07:49 -702.413851 187.5412 MDMin: 144 23:07:50 -761.158055 277.7786 MDMin: 145 23:07:50 -793.144625 189.8358 MDMin: 146 23:07:51 -921.593502 155.9951 MDMin: 147 23:07:52 -887.983240 151.4327 MDMin: 148 23:07:52 -1017.954795 197.8102 MDMin: 149 23:07:53 -1069.378859 295.2087 MDMin: 150 23:07:54 -1172.792826 180.1670 MDMin: 151 23:07:54 -1157.992413 204.7043 MDMin: 152 23:07:55 -1203.490670 177.5543 MDMin: 153 23:07:55 -1138.597257 239.6081 MDMin: 154 23:07:56 -1128.053082 147.5605 MDMin: 155 23:07:57 -1197.519240 155.5687 MDMin: 156 23:07:57 -1224.014769 143.0031 MDMin: 157 23:07:58 -1301.857485 130.8234 MDMin: 158 23:07:59 -1306.264618 146.9140 MDMin: 159 23:07:59 -1310.516687 155.8787 MDMin: 160 23:08:00 -1299.623444 132.1845 MDMin: 161 23:08:01 -1221.363509 166.9300 MDMin: 162 23:08:01 -1183.919606 190.6912 MDMin: 163 23:08:02 -1079.236918 219.0233 MDMin: 164 23:08:03 -1155.101551 134.3996 MDMin: 165 23:08:03 -1219.755613 134.5070 MDMin: 166 23:08:04 -1234.625508 158.5346 MDMin: 167 23:08:05 -1279.573011 153.1870 MDMin: 168 23:08:05 -1316.436743 130.5602 MDMin: 169 23:08:06 -1384.304610 117.1832 MDMin: 170 23:08:06 -1400.917931 70.4707 MDMin: 171 23:08:07 -1425.283823 33.9857 MDMin: 172 23:08:08 -1427.785111 16.6805 MDMin: 173 23:08:08 -1439.424710 6.6504 MDMin: 174 23:08:09 -1443.197265 5.7171 MDMin: 175 23:08:10 -1454.798078 7.5250 MDMin: 176 23:08:10 -1455.468122 2.3424 MDMin: 177 23:08:11 -1459.103426 3.1530 MDMin: 178 23:08:12 -1460.200166 3.9525 MDMin: 179 23:08:12 -1461.123512 4.0089 MDMin: 180 23:08:13 -1462.817175 3.1361 MDMin: 181 23:08:14 -1465.641495 5.1722 MDMin: 182 23:08:14 -1467.109085 2.3501 MDMin: 183 23:08:15 -1471.624487 4.8676 MDMin: 184 23:08:16 -1472.339419 4.7201 MDMin: 185 23:08:16 -1473.187378 3.6017 MDMin: 186 23:08:17 -1478.099823 2.5124 MDMin: 187 23:08:18 -1480.538192 2.5851 MDMin: 188 23:08:18 -1480.970621 3.2256 MDMin: 189 23:08:19 -1480.891031 2.1844 MDMin: 190 23:08:20 -1484.009988 2.0391 MDMin: 191 23:08:20 -1484.539342 7.1619 MDMin: 192 23:08:21 -1483.922179 3.2270 MDMin: 193 23:08:21 -1485.602540 2.1739 MDMin: 194 23:08:22 -1488.135499 2.7121 MDMin: 195 23:08:23 -1489.951708 1.9356 MDMin: 196 23:08:23 -1490.609830 2.0058 MDMin: 197 23:08:24 -1490.036197 1.8522 MDMin: 198 23:08:25 -1492.321319 3.2953 MDMin: 199 23:08:25 -1491.566583 2.2790 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1494.423598 Iterations: 19 Function evaluations: 38 Formation Energy: 33.0843840587 Migration Energy: 10597.6051554 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 23:08:44 -19202.214913 88.9910 MDMin: 1 23:08:46 -18905.292214 173.7234 MDMin: 2 23:08:48 -14777.039650 511.1820 MDMin: 3 23:08:52 2154.453916 919.7351 MDMin: 4 23:08:56 5271.610613 1144.4441 MDMin: 5 23:09:00 5038.044202 919.9567 MDMin: 6 23:09:03 3091.236993 722.0331 MDMin: 7 23:09:06 3190.792518 741.2160 MDMin: 8 23:09:09 3222.501990 589.0895 MDMin: 9 23:09:12 3140.566494 753.5636 MDMin: 10 23:09:14 3117.800900 608.1614 MDMin: 11 23:09:16 3151.367807 563.0061 MDMin: 12 23:09:18 3140.636357 571.8930 MDMin: 13 23:09:21 3119.916675 534.1613 MDMin: 14 23:09:23 2887.418031 513.5730 MDMin: 15 23:09:25 3044.192283 565.8895 MDMin: 16 23:09:27 3078.241608 545.4467 MDMin: 17 23:09:29 2936.748057 587.1061 MDMin: 18 23:09:31 2780.608676 619.6170 MDMin: 19 23:09:33 3045.186054 521.4145 MDMin: 20 23:09:34 2814.833168 525.1500 MDMin: 21 23:09:36 2957.818522 511.8739 MDMin: 22 23:09:38 2870.495186 546.3254 MDMin: 23 23:09:40 2560.203940 482.9528 MDMin: 24 23:09:42 2859.772126 489.7126 MDMin: 25 23:09:43 2736.376198 520.2626 MDMin: 26 23:09:45 2666.845851 447.7703 MDMin: 27 23:09:47 2439.878170 469.5951 MDMin: 28 23:09:48 2409.781112 449.8231 MDMin: 29 23:09:50 2167.953864 489.9347 MDMin: 30 23:09:52 2226.543193 506.2001 MDMin: 31 23:09:53 2236.503849 468.8935 MDMin: 32 23:09:55 2146.476617 499.0758 MDMin: 33 23:09:57 2177.409344 420.2109 MDMin: 34 23:09:58 2014.220081 451.7106 MDMin: 35 23:10:00 1977.649047 388.8427 MDMin: 36 23:10:02 1922.988453 433.2255 MDMin: 37 23:10:03 1992.264865 369.7252 MDMin: 38 23:10:05 2117.191048 423.5300 MDMin: 39 23:10:06 1769.204356 379.3621 MDMin: 40 23:10:08 1982.340424 409.9345 MDMin: 41 23:10:09 1716.395255 403.4222 MDMin: 42 23:10:11 1762.642314 388.5794 MDMin: 43 23:10:12 1606.591158 508.4948 MDMin: 44 23:10:14 1728.200171 460.1359 MDMin: 45 23:10:16 1471.488590 418.3900 MDMin: 46 23:10:17 1553.344757 412.3201 MDMin: 47 23:10:19 1448.774175 374.4772 MDMin: 48 23:10:20 1278.035671 382.8654 MDMin: 49 23:10:22 1262.819268 383.7907 MDMin: 50 23:10:23 1223.149087 391.8453 MDMin: 51 23:10:25 1115.303159 349.1398 MDMin: 52 23:10:26 1406.341435 437.0007 MDMin: 53 23:10:28 1027.813550 386.9419 MDMin: 54 23:10:29 1102.041639 330.3217 MDMin: 55 23:10:31 969.076738 465.1186 MDMin: 56 23:10:32 855.914849 384.5668 MDMin: 57 23:10:33 855.676040 376.4774 MDMin: 58 23:10:35 795.430890 390.3744 MDMin: 59 23:10:36 788.098255 361.9998 MDMin: 60 23:10:38 714.280625 362.6897 MDMin: 61 23:10:39 739.189427 333.6059 MDMin: 62 23:10:41 584.053983 369.8818 MDMin: 63 23:10:42 738.957675 443.7340 MDMin: 64 23:10:44 594.901751 389.1637 MDMin: 65 23:10:45 412.682944 339.1640 MDMin: 66 23:10:47 579.741871 389.4597 MDMin: 67 23:10:48 436.808808 366.4983 MDMin: 68 23:10:49 529.358029 420.0693 MDMin: 69 23:10:51 484.143396 329.1198 MDMin: 70 23:10:52 465.839058 354.6933 MDMin: 71 23:10:54 529.723125 332.2736 MDMin: 72 23:10:55 733.822277 362.0160 MDMin: 73 23:10:57 443.538866 321.0951 MDMin: 74 23:10:58 613.921722 363.2685 MDMin: 75 23:10:59 356.762281 366.7331 MDMin: 76 23:11:01 394.413892 382.6636 MDMin: 77 23:11:02 476.048113 373.3077 MDMin: 78 23:11:04 215.981664 351.9393 MDMin: 79 23:11:05 256.997957 384.0422 MDMin: 80 23:11:07 50.738154 430.0828 MDMin: 81 23:11:08 45.392231 332.3589 MDMin: 82 23:11:09 5.643049 365.8300 MDMin: 83 23:11:11 173.021009 338.7142 MDMin: 84 23:11:12 -22.496201 440.0505 MDMin: 85 23:11:14 -72.224558 287.3095 MDMin: 86 23:11:15 -89.836004 312.4561 MDMin: 87 23:11:16 -280.154412 349.9354 MDMin: 88 23:11:18 -167.811820 335.1179 MDMin: 89 23:11:19 71.736013 422.7479 MDMin: 90 23:11:21 1.738029 340.9844 MDMin: 91 23:11:22 -39.993612 347.6399 MDMin: 92 23:11:23 -29.867931 390.5873 MDMin: 93 23:11:25 -198.855501 337.6755 MDMin: 94 23:11:26 -211.789593 341.0545 MDMin: 95 23:11:28 -226.584698 320.0535 MDMin: 96 23:11:29 -132.360353 329.3751 MDMin: 97 23:11:30 -106.186722 325.3911 MDMin: 98 23:11:32 -159.570850 371.3775 MDMin: 99 23:11:33 -181.782962 461.5823 MDMin: 100 23:11:35 -177.816801 323.7305 MDMin: 101 23:11:36 -445.662684 282.8740 MDMin: 102 23:11:37 -334.753777 443.5533 MDMin: 103 23:11:39 -576.588680 272.3396 MDMin: 104 23:11:40 -632.339260 322.7371 MDMin: 105 23:11:42 -604.450247 326.1685 MDMin: 106 23:11:43 -504.881226 356.9488 MDMin: 107 23:11:44 -415.470410 314.2637 MDMin: 108 23:11:46 -664.606437 364.0986 MDMin: 109 23:11:47 -552.589754 342.8026 MDMin: 110 23:11:49 -495.679173 297.5439 MDMin: 111 23:11:50 -761.484900 307.7122 MDMin: 112 23:11:51 -874.243753 325.5146 MDMin: 113 23:11:53 -857.663354 314.0824 MDMin: 114 23:11:54 -879.510979 310.4676 MDMin: 115 23:11:56 -812.850781 273.9224 MDMin: 116 23:11:57 -860.694941 341.5963 MDMin: 117 23:11:59 -840.914686 274.3182 MDMin: 118 23:12:00 -501.799847 350.3084 MDMin: 119 23:12:01 -540.168244 383.0691 MDMin: 120 23:12:03 -498.117997 376.9253 MDMin: 121 23:12:04 -651.287371 316.3591 MDMin: 122 23:12:05 -870.080246 391.0970 MDMin: 123 23:12:07 -1036.878712 285.3152 MDMin: 124 23:12:08 -1063.922086 295.7137 MDMin: 125 23:12:09 -1092.812405 260.0180 MDMin: 126 23:12:11 -941.699114 309.6414 MDMin: 127 23:12:12 -893.389516 344.2226 MDMin: 128 23:12:14 -904.151581 283.0202 MDMin: 129 23:12:15 -948.784556 262.6498 MDMin: 130 23:12:16 -980.521184 287.9852 MDMin: 131 23:12:18 -795.066435 257.7958 MDMin: 132 23:12:19 -677.539574 271.4201 MDMin: 133 23:12:20 -1062.942910 277.9686 MDMin: 134 23:12:22 -1154.634299 257.2481 MDMin: 135 23:12:23 -1100.507722 261.0973 MDMin: 136 23:12:25 -1198.948330 277.2593 MDMin: 137 23:12:26 -1052.509363 293.3965 MDMin: 138 23:12:27 -1051.711592 289.7810 MDMin: 139 23:12:29 -1055.482923 262.6847 MDMin: 140 23:12:30 -1150.883469 284.1438 MDMin: 141 23:12:31 -1085.746589 350.7675 MDMin: 142 23:12:33 -1223.342416 266.1208 MDMin: 143 23:12:34 -1217.991621 268.5858 MDMin: 144 23:12:36 -1217.567606 251.8485 MDMin: 145 23:12:37 -1166.248450 322.7557 MDMin: 146 23:12:38 -1280.883359 375.9917 MDMin: 147 23:12:40 -1184.839687 253.5817 MDMin: 148 23:12:41 -1329.197852 351.6514 MDMin: 149 23:12:42 -1365.922277 330.0236 MDMin: 150 23:12:44 -1434.291436 274.4563 MDMin: 151 23:12:45 -1440.613142 243.6685 MDMin: 152 23:12:47 -1414.723930 292.6572 MDMin: 153 23:12:48 -1508.818100 282.0760 MDMin: 154 23:12:49 -1470.731779 259.3382 MDMin: 155 23:12:51 -1547.195153 366.6750 MDMin: 156 23:12:52 -1629.813692 300.6099 MDMin: 157 23:12:53 -1530.983645 282.0019 MDMin: 158 23:12:55 -1419.626956 286.2815 MDMin: 159 23:12:56 -1346.341599 258.6286 MDMin: 160 23:12:58 -1415.501009 267.4288 MDMin: 161 23:12:59 -1429.236101 323.9841 MDMin: 162 23:13:00 -1403.933122 259.3383 MDMin: 163 23:13:02 -1520.566602 278.0776 MDMin: 164 23:13:03 -1513.790734 312.7116 MDMin: 165 23:13:04 -1538.940961 270.1211 MDMin: 166 23:13:06 -1640.452998 304.9802 MDMin: 167 23:13:07 -1603.117837 298.4916 MDMin: 168 23:13:08 -1602.255372 258.6990 MDMin: 169 23:13:10 -1683.142076 252.3353 MDMin: 170 23:13:11 -1549.730395 267.2896 MDMin: 171 23:13:12 -1476.490670 299.1790 MDMin: 172 23:13:14 -1578.526125 264.3812 MDMin: 173 23:13:15 -1522.784221 255.9266 MDMin: 174 23:13:16 -1605.458059 265.3143 MDMin: 175 23:13:18 -1516.598899 234.2495 MDMin: 176 23:13:19 -1417.049586 231.1291 MDMin: 177 23:13:20 -1491.433753 235.8300 MDMin: 178 23:13:22 -1397.015417 249.1267 MDMin: 179 23:13:23 -1339.561225 252.8793 MDMin: 180 23:13:24 -1314.253899 250.5984 MDMin: 181 23:13:25 -1303.840547 259.4431 MDMin: 182 23:13:27 -1158.812673 267.6068 MDMin: 183 23:13:28 -1285.635391 276.8389 MDMin: 184 23:13:29 -1254.790408 273.4368 MDMin: 185 23:13:31 -1195.825475 251.5924 MDMin: 186 23:13:32 -1065.887977 252.2411 MDMin: 187 23:13:33 -1069.693509 266.1418 MDMin: 188 23:13:35 -989.752927 227.7709 MDMin: 189 23:13:36 -1096.480838 291.9723 MDMin: 190 23:13:37 -1234.529529 286.4220 MDMin: 191 23:13:38 -1273.266293 211.3747 MDMin: 192 23:13:40 -1292.231780 238.4463 MDMin: 193 23:13:41 -1236.483508 252.5521 MDMin: 194 23:13:42 -1245.495215 283.7745 MDMin: 195 23:13:43 -1169.461580 267.1914 MDMin: 196 23:13:45 -1200.102257 197.0114 MDMin: 197 23:13:46 -1262.024979 284.8100 MDMin: 198 23:13:47 -1361.584510 453.7096 MDMin: 199 23:13:48 -1391.750405 267.7742 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2271.967234 Iterations: 21 Function evaluations: 42 Formation Energy: 33.0828810597 Migration Energy: 16965.7213442 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 6098.105732794312, 33.04290973462048] [6, 10597.605155402041, 33.08438405868401] [7, 16965.721344213613, 33.0828810597086] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [6098.105732794312, 10597.605155402041] Fitting Results: (array([ 16778.23623041, -1335016.31220229]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [10597.605155402041, 16965.721344213613] Fitting Results: (array([ 27796.53312991, -3714968.44249348]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [6098.105732794312, 10597.605155402041, 16965.721344213613] Fitting Results: (array([ 21717.71197575, -2025830.71982278]), array([4708831.89135367]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [33.04290973462048, 33.08438405868401] Fitting Results: (array([ 33.14135428, -12.30556868]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [33.08438405868401, 33.0828810597086] Fitting Results: (array([33.08032478, 0.87680463]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [33.04290973462048, 33.08438405868401, 33.0828810597086] Fitting Results: (array([33.1139949 , -8.47920037]), array([0.00014447]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [27796.533129908887, 6078.821154161274] Vacancy Formation Energy: [33.080324777986654, 0.033670173952967834] FIRE Uncertainty: 5.64182919334e-05 [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" 27796.533129908887 "source-unit" "eV" "source-std-uncert-value" 6078.821154161274 } "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" [ "hcp" ] } "host-a" { "source-value" 1.4020785168899998 "source-unit" "angstrom" } "host-b" { "source-value" 1.4020785168899996 "source-unit" "angstrom" } "host-c" { "source-value" 2.37408672174 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } } { "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" 33.080324777986654 "source-unit" "eV" "source-std-uncert-value" 0.033670173952967834 } "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" [ "hcp" ] } "host-a" { "source-value" 1.4020785168899998 "source-unit" "angstrom" } "host-b" { "source-value" 1.4020785168899996 "source-unit" "angstrom" } "host-c" { "source-value" 2.37408672174 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" -56.26502615798409 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 1.4020785168899998 "source-unit" "angstrom" } "reservoir-b" { "source-value" 1.4020785168899996 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.37408672174 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } ]