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: Ag Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ag__MO_111986436268_004 fcc [4.073291137814522] 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 12:06:56 -760.960099 2.8081 MDMin: 1 12:06:56 -761.507608 1.8101 MDMin: 2 12:06:57 -762.026386 0.4255 MDMin: 3 12:06:57 -762.140690 0.4239 MDMin: 4 12:06:57 -762.187988 0.1831 MDMin: 5 12:06:58 -762.211209 0.1480 MDMin: 6 12:06:59 -762.227389 0.1064 MDMin: 7 12:06:59 -762.236157 0.1423 MDMin: 8 12:07:00 -762.245134 0.0852 MDMin: 9 12:07:00 -762.251111 0.0479 MDMin: 10 12:07:00 -762.255937 0.0491 MDMin: 11 12:07:01 -762.260515 0.0801 MDMin: 12 12:07:01 -762.263677 0.1025 MDMin: 13 12:07:01 -762.266124 0.0340 MDMin: 14 12:07:02 -762.268253 0.0383 MDMin: 15 12:07:02 -762.270776 0.0740 MDMin: 16 12:07:02 -762.272553 0.1250 MDMin: 17 12:07:02 -762.273325 0.0278 MDMin: 18 12:07:03 -762.274630 0.0268 MDMin: 19 12:07:03 -762.276380 0.0404 MDMin: 20 12:07:03 -762.277868 0.0666 MDMin: 21 12:07:04 -762.278422 0.0244 MDMin: 22 12:07:04 -762.279188 0.0221 MDMin: 23 12:07:04 -762.280271 0.0225 MDMin: 24 12:07:05 -762.281330 0.0425 MDMin: 25 12:07:05 -762.281824 0.0253 MDMin: 26 12:07:05 -762.282212 0.0188 MDMin: 27 12:07:06 -762.282850 0.0181 MDMin: 28 12:07:06 -762.283668 0.0220 MDMin: 29 12:07:06 -762.284311 0.0379 MDMin: 30 12:07:07 -762.284535 0.0156 MDMin: 31 12:07:07 -762.284939 0.0146 MDMin: 32 12:07:07 -762.285519 0.0142 MDMin: 33 12:07:08 -762.286145 0.0268 MDMin: 34 12:07:08 -762.286422 0.0252 MDMin: 35 12:07:08 -762.286501 0.0128 MDMin: 36 12:07:09 -762.286749 0.0136 MDMin: 37 12:07:09 -762.287003 0.0145 MDMin: 38 12:07:10 -762.287201 0.0146 MDMin: 39 12:07:10 -762.287353 0.0107 MDMin: 40 12:07:11 -762.287523 0.0110 MDMin: 41 12:07:11 -762.287712 0.0113 MDMin: 42 12:07:12 -762.287872 0.0129 MDMin: 43 12:07:13 -762.287981 0.0090 MDMin: 44 12:07:13 -762.288094 0.0089 MDMin: 45 12:07:14 -762.288229 0.0085 MDMin: 46 12:07:14 -762.288356 0.0107 MDMin: 47 12:07:15 -762.288441 0.0082 MDMin: 48 12:07:15 -762.288513 0.0074 MDMin: 49 12:07:16 -762.288604 0.0068 MDMin: 50 12:07:17 -762.288703 0.0084 MDMin: 51 12:07:18 -762.288776 0.0083 MDMin: 52 12:07:19 -762.288823 0.0061 MDMin: 53 12:07:21 -762.288883 0.0056 MDMin: 54 12:07:21 -762.288957 0.0064 MDMin: 55 12:07:22 -762.289022 0.0079 MDMin: 56 12:07:23 -762.289055 0.0053 MDMin: 57 12:07:25 -762.289093 0.0046 MDMin: 58 12:07:26 -762.289143 0.0050 MDMin: 59 12:07:27 -762.289195 0.0061 MDMin: 60 12:07:28 -762.289225 0.0053 MDMin: 61 12:07:29 -762.289246 0.0039 MDMin: 62 12:07:31 -762.289278 0.0038 MDMin: 63 12:07:32 -762.289320 0.0039 MDMin: 64 12:07:32 -762.289356 0.0064 MDMin: 65 12:07:34 -762.289370 0.0033 MDMin: 66 12:07:34 -762.289389 0.0032 MDMin: 67 12:07:36 -762.289416 0.0030 MDMin: 68 12:07:37 -762.289445 0.0046 MDMin: 69 12:07:38 -762.289460 0.0037 MDMin: 70 12:07:39 -762.289468 0.0027 MDMin: 71 12:07:41 -762.289485 0.0026 MDMin: 72 12:07:43 -762.289508 0.0024 MDMin: 73 12:07:44 -762.289536 0.0032 MDMin: 74 12:07:44 -762.289551 0.0054 MDMin: 75 12:07:45 -762.289554 0.0026 MDMin: 76 12:07:47 -762.289564 0.0027 MDMin: 77 12:07:48 -762.289570 0.0020 MDMin: 78 12:07:50 -762.289579 0.0019 MDMin: 79 12:07:51 -762.289591 0.0019 MDMin: 80 12:07:52 -762.289601 0.0026 MDMin: 81 12:07:53 -762.289606 0.0017 MDMin: 82 12:07:54 -762.289612 0.0016 MDMin: 83 12:07:56 -762.289621 0.0016 MDMin: 84 12:07:57 -762.289630 0.0019 MDMin: 85 12:07:58 -762.289636 0.0018 MDMin: 86 12:07:59 -762.289639 0.0014 MDMin: 87 12:08:00 -762.289645 0.0013 MDMin: 88 12:08:02 -762.289654 0.0012 MDMin: 89 12:08:03 -762.289663 0.0020 MDMin: 90 12:08:04 -762.289666 0.0011 MDMin: 91 12:08:05 -762.289669 0.0011 MDMin: 92 12:08:06 -762.289674 0.0011 MDMin: 93 12:08:07 -762.289682 0.0010 MDMin: 94 12:08:08 -762.289690 0.0016 MDMin: 95 12:08:10 -762.289692 0.0010 Optimization terminated successfully. Current function value: 762.284170 Iterations: 15 Function evaluations: 30 Formation Energy: 2.8393926962453406 Migration Energy: 0.9445341909324725 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:08:17 -1493.981683 2.8095 MDMin: 1 12:08:19 -1494.529706 1.8105 MDMin: 2 12:08:21 -1495.048527 0.4256 MDMin: 3 12:08:23 -1495.162666 0.4240 MDMin: 4 12:08:25 -1495.209845 0.1825 MDMin: 5 12:08:27 -1495.233064 0.1476 MDMin: 6 12:08:29 -1495.249071 0.1071 MDMin: 7 12:08:31 -1495.257345 0.1456 MDMin: 8 12:08:31 -1495.266138 0.0825 MDMin: 9 12:08:33 -1495.271408 0.0475 MDMin: 10 12:08:35 -1495.275734 0.0498 MDMin: 11 12:08:37 -1495.279831 0.0818 MDMin: 12 12:08:39 -1495.282669 0.0941 MDMin: 13 12:08:41 -1495.284365 0.0318 MDMin: 14 12:08:43 -1495.286283 0.0326 MDMin: 15 12:08:45 -1495.288613 0.0691 MDMin: 16 12:08:46 -1495.290354 0.1199 MDMin: 17 12:08:47 -1495.291073 0.0247 MDMin: 18 12:08:49 -1495.292247 0.0245 MDMin: 19 12:08:51 -1495.293842 0.0355 MDMin: 20 12:08:54 -1495.295284 0.0592 MDMin: 21 12:08:56 -1495.295895 0.0231 MDMin: 22 12:08:57 -1495.296571 0.0204 MDMin: 23 12:08:58 -1495.297563 0.0212 MDMin: 24 12:09:00 -1495.298670 0.0359 MDMin: 25 12:09:01 -1495.299361 0.0338 MDMin: 26 12:09:02 -1495.299743 0.0181 MDMin: 27 12:09:04 -1495.300413 0.0175 MDMin: 28 12:09:06 -1495.301353 0.0176 MDMin: 29 12:09:08 -1495.302298 0.0417 MDMin: 30 12:09:09 -1495.302683 0.0219 MDMin: 31 12:09:11 -1495.302940 0.0149 MDMin: 32 12:09:13 -1495.303442 0.0146 MDMin: 33 12:09:14 -1495.304162 0.0137 MDMin: 34 12:09:14 -1495.305005 0.0198 MDMin: 35 12:09:15 -1495.305523 0.0589 MDMin: 36 12:09:16 -1495.305620 0.0189 MDMin: 37 12:09:17 -1495.305948 0.0181 MDMin: 38 12:09:18 -1495.306157 0.0119 MDMin: 39 12:09:19 -1495.306422 0.0121 MDMin: 40 12:09:19 -1495.306758 0.0141 MDMin: 41 12:09:21 -1495.307070 0.0174 MDMin: 42 12:09:22 -1495.307250 0.0125 MDMin: 43 12:09:24 -1495.307421 0.0106 MDMin: 44 12:09:24 -1495.307656 0.0103 MDMin: 45 12:09:25 -1495.307920 0.0131 MDMin: 46 12:09:26 -1495.308112 0.0151 MDMin: 47 12:09:28 -1495.308225 0.0093 MDMin: 48 12:09:29 -1495.308386 0.0084 MDMin: 49 12:09:30 -1495.308600 0.0091 MDMin: 50 12:09:31 -1495.308801 0.0146 MDMin: 51 12:09:32 -1495.308901 0.0085 MDMin: 52 12:09:33 -1495.308994 0.0074 MDMin: 53 12:09:35 -1495.309132 0.0076 MDMin: 54 12:09:37 -1495.309299 0.0091 MDMin: 55 12:09:38 -1495.309425 0.0123 MDMin: 56 12:09:40 -1495.309484 0.0064 MDMin: 57 12:09:42 -1495.309577 0.0065 MDMin: 58 12:09:43 -1495.309707 0.0062 MDMin: 59 12:09:45 -1495.309843 0.0105 MDMin: 60 12:09:46 -1495.309909 0.0082 MDMin: 61 12:09:48 -1495.309946 0.0056 MDMin: 62 12:09:49 -1495.310020 0.0053 MDMin: 63 12:09:51 -1495.310128 0.0052 MDMin: 64 12:09:51 -1495.310262 0.0048 MDMin: 65 12:09:53 -1495.310388 0.0123 MDMin: 66 12:09:55 -1495.310415 0.0042 MDMin: 67 12:09:56 -1495.310445 0.0043 MDMin: 68 12:09:58 -1495.310495 0.0040 MDMin: 69 12:09:59 -1495.310563 0.0041 MDMin: 70 12:10:01 -1495.310630 0.0079 MDMin: 71 12:10:02 -1495.310653 0.0042 MDMin: 72 12:10:03 -1495.310671 0.0035 MDMin: 73 12:10:04 -1495.310705 0.0034 MDMin: 74 12:10:06 -1495.310753 0.0032 MDMin: 75 12:10:08 -1495.310807 0.0055 MDMin: 76 12:10:09 -1495.310835 0.0068 MDMin: 77 12:10:11 -1495.310841 0.0032 MDMin: 78 12:10:13 -1495.310863 0.0034 MDMin: 79 12:10:15 -1495.310883 0.0030 MDMin: 80 12:10:17 -1495.310902 0.0031 MDMin: 81 12:10:17 -1495.310921 0.0028 MDMin: 82 12:10:18 -1495.310939 0.0031 MDMin: 83 12:10:20 -1495.310955 0.0028 MDMin: 84 12:10:21 -1495.310971 0.0028 MDMin: 85 12:10:23 -1495.310986 0.0026 MDMin: 86 12:10:24 -1495.311001 0.0027 MDMin: 87 12:10:25 -1495.311014 0.0026 MDMin: 88 12:10:27 -1495.311027 0.0025 MDMin: 89 12:10:28 -1495.311039 0.0023 MDMin: 90 12:10:30 -1495.311052 0.0023 MDMin: 91 12:10:31 -1495.311063 0.0023 MDMin: 92 12:10:32 -1495.311074 0.0022 MDMin: 93 12:10:34 -1495.311084 0.0020 MDMin: 94 12:10:35 -1495.311095 0.0020 MDMin: 95 12:10:37 -1495.311105 0.0020 MDMin: 96 12:10:38 -1495.311114 0.0019 MDMin: 97 12:10:39 -1495.311123 0.0018 MDMin: 98 12:10:40 -1495.311131 0.0018 MDMin: 99 12:10:41 -1495.311140 0.0018 MDMin: 100 12:10:43 -1495.311148 0.0017 MDMin: 101 12:10:44 -1495.311155 0.0017 MDMin: 102 12:10:45 -1495.311162 0.0016 MDMin: 103 12:10:46 -1495.311170 0.0016 MDMin: 104 12:10:47 -1495.311177 0.0016 MDMin: 105 12:10:49 -1495.311183 0.0015 MDMin: 106 12:10:50 -1495.311189 0.0015 MDMin: 107 12:10:52 -1495.311195 0.0015 MDMin: 108 12:10:53 -1495.311201 0.0014 MDMin: 109 12:10:55 -1495.311207 0.0014 MDMin: 110 12:10:57 -1495.311212 0.0014 MDMin: 111 12:10:58 -1495.311217 0.0013 MDMin: 112 12:11:00 -1495.311223 0.0013 MDMin: 113 12:11:01 -1495.311228 0.0013 MDMin: 114 12:11:03 -1495.311232 0.0013 MDMin: 115 12:11:05 -1495.311237 0.0012 MDMin: 116 12:11:07 -1495.311241 0.0012 MDMin: 117 12:11:09 -1495.311246 0.0012 MDMin: 118 12:11:11 -1495.311250 0.0012 MDMin: 119 12:11:12 -1495.311254 0.0011 MDMin: 120 12:11:13 -1495.311258 0.0011 MDMin: 121 12:11:14 -1495.311262 0.0011 MDMin: 122 12:11:15 -1495.311266 0.0011 MDMin: 123 12:11:17 -1495.311269 0.0010 MDMin: 124 12:11:18 -1495.311273 0.0010 MDMin: 125 12:11:20 -1495.311276 0.0010 Optimization terminated successfully. Current function value: 1495.305657 Iterations: 15 Function evaluations: 30 Formation Energy: 2.838613257585621 Migration Energy: 0.94584935218586 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:11:26 -2587.504301 2.8136 MDMin: 1 12:11:27 -2588.053666 1.8122 MDMin: 2 12:11:30 -2588.572949 0.4265 MDMin: 3 12:11:32 -2588.687070 0.4243 MDMin: 4 12:11:34 -2588.734291 0.1830 MDMin: 5 12:11:36 -2588.757556 0.1483 MDMin: 6 12:11:38 -2588.773545 0.1076 MDMin: 7 12:11:39 -2588.781841 0.1453 MDMin: 8 12:11:41 -2588.790627 0.0821 MDMin: 9 12:11:43 -2588.795865 0.0479 MDMin: 10 12:11:45 -2588.800143 0.0499 MDMin: 11 12:11:47 -2588.804090 0.0819 MDMin: 12 12:11:49 -2588.806806 0.0907 MDMin: 13 12:11:50 -2588.808401 0.0315 MDMin: 14 12:11:52 -2588.810231 0.0305 MDMin: 15 12:11:53 -2588.812440 0.0651 MDMin: 16 12:11:55 -2588.814067 0.1134 MDMin: 17 12:11:57 -2588.814705 0.0238 MDMin: 18 12:11:58 -2588.815791 0.0232 MDMin: 19 12:11:59 -2588.817266 0.0315 MDMin: 20 12:12:01 -2588.818596 0.0554 MDMin: 21 12:12:03 -2588.819123 0.0215 MDMin: 22 12:12:05 -2588.819716 0.0189 MDMin: 23 12:12:06 -2588.820596 0.0194 MDMin: 24 12:12:08 -2588.821578 0.0309 MDMin: 25 12:12:10 -2588.822184 0.0288 MDMin: 26 12:12:12 -2588.822513 0.0164 MDMin: 27 12:12:13 -2588.823110 0.0157 MDMin: 28 12:12:15 -2588.823958 0.0156 MDMin: 29 12:12:17 -2588.824830 0.0346 MDMin: 30 12:12:18 -2588.825189 0.0197 MDMin: 31 12:12:19 -2588.825404 0.0135 MDMin: 32 12:12:20 -2588.825861 0.0129 MDMin: 33 12:12:21 -2588.826537 0.0122 MDMin: 34 12:12:22 -2588.827390 0.0115 MDMin: 35 12:12:24 -2588.828331 0.0207 MDMin: 36 12:12:26 -2588.828799 0.0688 MDMin: 37 12:12:27 -2588.828878 0.0194 MDMin: 38 12:12:28 -2588.829164 0.0187 MDMin: 39 12:12:30 -2588.829274 0.0096 MDMin: 40 12:12:31 -2588.829549 0.0094 MDMin: 41 12:12:32 -2588.829924 0.0096 MDMin: 42 12:12:35 -2588.830295 0.0193 MDMin: 43 12:12:36 -2588.830459 0.0095 MDMin: 44 12:12:38 -2588.830589 0.0083 MDMin: 45 12:12:39 -2588.830810 0.0081 MDMin: 46 12:12:41 -2588.831110 0.0080 MDMin: 47 12:12:42 -2588.831406 0.0139 MDMin: 48 12:12:44 -2588.831528 0.0089 MDMin: 49 12:12:46 -2588.831626 0.0072 MDMin: 50 12:12:47 -2588.831794 0.0071 MDMin: 51 12:12:48 -2588.832023 0.0070 MDMin: 52 12:12:50 -2588.832235 0.0148 MDMin: 53 12:12:51 -2588.832315 0.0067 MDMin: 54 12:12:52 -2588.832409 0.0064 MDMin: 55 12:12:54 -2588.832554 0.0063 MDMin: 56 12:12:55 -2588.832726 0.0082 MDMin: 57 12:12:57 -2588.832843 0.0093 MDMin: 58 12:12:59 -2588.832898 0.0058 MDMin: 59 12:13:00 -2588.833002 0.0057 MDMin: 60 12:13:02 -2588.833156 0.0054 MDMin: 61 12:13:03 -2588.833337 0.0066 MDMin: 62 12:13:05 -2588.833442 0.0108 MDMin: 63 12:13:06 -2588.833469 0.0051 MDMin: 64 12:13:07 -2588.833552 0.0052 MDMin: 65 12:13:09 -2588.833632 0.0054 MDMin: 66 12:13:11 -2588.833697 0.0050 MDMin: 67 12:13:12 -2588.833758 0.0046 MDMin: 68 12:13:14 -2588.833827 0.0048 MDMin: 69 12:13:16 -2588.833898 0.0048 MDMin: 70 12:13:18 -2588.833958 0.0046 MDMin: 71 12:13:20 -2588.834008 0.0043 MDMin: 72 12:13:22 -2588.834063 0.0043 MDMin: 73 12:13:24 -2588.834125 0.0042 MDMin: 74 12:13:25 -2588.834181 0.0043 MDMin: 75 12:13:28 -2588.834225 0.0039 MDMin: 76 12:13:29 -2588.834269 0.0040 MDMin: 77 12:13:30 -2588.834319 0.0038 MDMin: 78 12:13:32 -2588.834371 0.0039 MDMin: 79 12:13:34 -2588.834412 0.0037 MDMin: 80 12:13:36 -2588.834447 0.0037 MDMin: 81 12:13:38 -2588.834487 0.0035 MDMin: 82 12:13:40 -2588.834532 0.0036 MDMin: 83 12:13:41 -2588.834572 0.0036 MDMin: 84 12:13:43 -2588.834601 0.0034 MDMin: 85 12:13:43 -2588.834633 0.0032 MDMin: 86 12:13:45 -2588.834670 0.0032 MDMin: 87 12:13:46 -2588.834707 0.0033 MDMin: 88 12:13:48 -2588.834735 0.0031 MDMin: 89 12:13:49 -2588.834760 0.0029 MDMin: 90 12:13:51 -2588.834789 0.0030 MDMin: 91 12:13:53 -2588.834822 0.0029 MDMin: 92 12:13:54 -2588.834850 0.0029 MDMin: 93 12:13:56 -2588.834870 0.0027 MDMin: 94 12:13:58 -2588.834893 0.0027 MDMin: 95 12:13:59 -2588.834921 0.0026 MDMin: 96 12:14:00 -2588.834948 0.0026 MDMin: 97 12:14:02 -2588.834967 0.0025 MDMin: 98 12:14:03 -2588.834984 0.0024 MDMin: 99 12:14:04 -2588.835006 0.0023 MDMin: 100 12:14:05 -2588.835031 0.0024 MDMin: 101 12:14:07 -2588.835051 0.0025 MDMin: 102 12:14:07 -2588.835065 0.0022 MDMin: 103 12:14:09 -2588.835081 0.0021 MDMin: 104 12:14:10 -2588.835102 0.0022 MDMin: 105 12:14:11 -2588.835122 0.0024 MDMin: 106 12:14:12 -2588.835135 0.0021 MDMin: 107 12:14:13 -2588.835148 0.0020 MDMin: 108 12:14:15 -2588.835164 0.0020 MDMin: 109 12:14:17 -2588.835182 0.0021 MDMin: 110 12:14:18 -2588.835197 0.0020 MDMin: 111 12:14:19 -2588.835206 0.0018 MDMin: 112 12:14:20 -2588.835218 0.0019 MDMin: 113 12:14:21 -2588.835234 0.0018 MDMin: 114 12:14:22 -2588.835249 0.0019 MDMin: 115 12:14:24 -2588.835258 0.0017 MDMin: 116 12:14:25 -2588.835267 0.0017 MDMin: 117 12:14:25 -2588.835279 0.0016 MDMin: 118 12:14:26 -2588.835293 0.0017 MDMin: 119 12:14:27 -2588.835304 0.0018 MDMin: 120 12:14:28 -2588.835310 0.0016 MDMin: 121 12:14:29 -2588.835319 0.0016 MDMin: 122 12:14:29 -2588.835331 0.0016 MDMin: 123 12:14:30 -2588.835343 0.0018 MDMin: 124 12:14:31 -2588.835350 0.0015 MDMin: 125 12:14:32 -2588.835355 0.0015 MDMin: 126 12:14:32 -2588.835364 0.0015 MDMin: 127 12:14:33 -2588.835375 0.0014 MDMin: 128 12:14:34 -2588.835384 0.0016 MDMin: 129 12:14:35 -2588.835389 0.0014 MDMin: 130 12:14:35 -2588.835395 0.0014 MDMin: 131 12:14:36 -2588.835404 0.0013 MDMin: 132 12:14:37 -2588.835413 0.0014 MDMin: 133 12:14:37 -2588.835419 0.0013 MDMin: 134 12:14:38 -2588.835422 0.0013 MDMin: 135 12:14:39 -2588.835428 0.0013 MDMin: 136 12:14:39 -2588.835437 0.0012 MDMin: 137 12:14:40 -2588.835446 0.0014 MDMin: 138 12:14:40 -2588.835450 0.0012 MDMin: 139 12:14:41 -2588.835453 0.0012 MDMin: 140 12:14:42 -2588.835458 0.0012 MDMin: 141 12:14:43 -2588.835466 0.0011 MDMin: 142 12:14:44 -2588.835476 0.0011 MDMin: 143 12:14:44 -2588.835481 0.0015 MDMin: 144 12:14:45 -2588.835482 0.0011 MDMin: 145 12:14:46 -2588.835487 0.0010 MDMin: 146 12:14:47 -2588.835491 0.0010 MDMin: 147 12:14:47 -2588.835495 0.0010 MDMin: 148 12:14:48 -2588.835498 0.0010 MDMin: 149 12:14:49 -2588.835502 0.0010 Optimization terminated successfully. Current function value: 2588.829839 Iterations: 15 Function evaluations: 30 Formation Energy: 2.8383865509558746 Migration Energy: 0.94654986111982 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9445341909324725, 2.8393926962453406] [5, 0.94584935218586, 2.838613257585621] [6, 0.94654986111982, 2.8383865509558746] [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: [0.9445341909324725, 0.94584935218586] Fitting Results: (array([ 0.94722919, -0.17248016]), 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: [0.94584935218586, 0.94654986111982] Fitting Results: (array([ 0.9475121 , -0.20784331]), 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: [0.9445341909324725, 0.94584935218586, 0.94654986111982] Fitting Results: (array([ 0.94735362, -0.18147294]), array([4.33784386e-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: [2.8393926962453406, 2.838613257585621] Fitting Results: (array([2.83779549, 0.10222146]), 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: [2.838613257585621, 2.8383865509558746] Fitting Results: (array([2.83807514, 0.0672646 ]), 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: [2.8393926962453406, 2.838613257585621, 2.8383865509558746] Fitting Results: (array([2.83791848, 0.09333201]), array([4.23874161e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9475120986664689, 0.00015848035755916534] Vacancy Formation Energy: [2.8380751407501794, 0.00015665957952393228] 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" 0.9475120986664689 "source-unit" "eV" "source-std-uncert-value" 0.00015848035755916534 } "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" 4.073291137814522 "source-unit" "angstrom" } "host-b" { "source-value" 4.073291137814522 "source-unit" "angstrom" } "host-c" { "source-value" 4.073291137814522 "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" [ "Ag" ] } } { "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" 2.8380751407501794 "source-unit" "eV" "source-std-uncert-value" 0.00015665957952393228 } "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" 4.073291137814522 "source-unit" "angstrom" } "host-b" { "source-value" 4.073291137814522 "source-unit" "angstrom" } "host-c" { "source-value" 4.073291137814522 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" -12.016754462064833 "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" 4.073291137814522 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.073291137814522 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.073291137814522 "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" [ "Ag" ] } } ]