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 EAM_Dynamo_AcklandTichyVitek_1987v2_Ag__MO_055919219575_000 fcc [4.086000084877014] 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 12:03:04 -753.877255 1.9040 MDMin: 1 12:03:05 -754.138629 1.4468 MDMin: 2 12:03:05 -754.494715 0.4020 MDMin: 3 12:03:06 -754.612276 0.1850 MDMin: 4 12:03:06 -754.638760 0.1962 MDMin: 5 12:03:07 -754.649106 0.0740 MDMin: 6 12:03:08 -754.659564 0.0755 MDMin: 7 12:03:09 -754.668974 0.0771 MDMin: 8 12:03:09 -754.675425 0.1847 MDMin: 9 12:03:10 -754.677437 0.1078 MDMin: 10 12:03:11 -754.679192 0.0614 MDMin: 11 12:03:11 -754.681220 0.0622 MDMin: 12 12:03:12 -754.683200 0.0876 MDMin: 13 12:03:12 -754.684691 0.0924 MDMin: 14 12:03:13 -754.685605 0.0473 MDMin: 15 12:03:14 -754.686635 0.0353 MDMin: 16 12:03:14 -754.687958 0.0481 MDMin: 17 12:03:15 -754.689247 0.0728 MDMin: 18 12:03:16 -754.690184 0.0727 MDMin: 19 12:03:17 -754.690763 0.0257 MDMin: 20 12:03:18 -754.691452 0.0220 MDMin: 21 12:03:19 -754.692340 0.0271 MDMin: 22 12:03:19 -754.693226 0.0522 MDMin: 23 12:03:20 -754.693898 0.0639 MDMin: 24 12:03:20 -754.694206 0.0145 MDMin: 25 12:03:21 -754.694611 0.0126 MDMin: 26 12:03:22 -754.695155 0.0152 MDMin: 27 12:03:22 -754.695736 0.0296 MDMin: 28 12:03:23 -754.696241 0.0632 MDMin: 29 12:03:23 -754.696419 0.0115 MDMin: 30 12:03:24 -754.696632 0.0093 MDMin: 31 12:03:25 -754.696904 0.0090 MDMin: 32 12:03:26 -754.697230 0.0134 MDMin: 33 12:03:26 -754.697507 0.0381 MDMin: 34 12:03:27 -754.697626 0.0225 MDMin: 35 12:03:27 -754.697710 0.0070 MDMin: 36 12:03:28 -754.697823 0.0067 MDMin: 37 12:03:29 -754.697982 0.0065 MDMin: 38 12:03:30 -754.698159 0.0099 MDMin: 39 12:03:30 -754.698311 0.0277 MDMin: 40 12:03:31 -754.698375 0.0123 MDMin: 41 12:03:32 -754.698421 0.0055 MDMin: 42 12:03:32 -754.698478 0.0053 MDMin: 43 12:03:33 -754.698559 0.0078 MDMin: 44 12:03:33 -754.698633 0.0152 MDMin: 45 12:03:34 -754.698691 0.0168 MDMin: 46 12:03:35 -754.698714 0.0045 MDMin: 47 12:03:35 -754.698749 0.0042 MDMin: 48 12:03:35 -754.698800 0.0043 MDMin: 49 12:03:36 -754.698852 0.0058 MDMin: 50 12:03:36 -754.698908 0.0109 MDMin: 51 12:03:36 -754.698946 0.0097 MDMin: 52 12:03:37 -754.698961 0.0037 MDMin: 53 12:03:38 -754.698980 0.0037 MDMin: 54 12:03:39 -754.699002 0.0034 MDMin: 55 12:03:39 -754.699030 0.0053 MDMin: 56 12:03:40 -754.699047 0.0084 MDMin: 57 12:03:41 -754.699060 0.0030 MDMin: 58 12:03:41 -754.699073 0.0026 MDMin: 59 12:03:41 -754.699086 0.0034 MDMin: 60 12:03:42 -754.699100 0.0047 MDMin: 61 12:03:42 -754.699114 0.0056 MDMin: 62 12:03:43 -754.699122 0.0027 MDMin: 63 12:03:44 -754.699129 0.0032 MDMin: 64 12:03:45 -754.699136 0.0024 MDMin: 65 12:03:46 -754.699147 0.0035 MDMin: 66 12:03:46 -754.699156 0.0043 MDMin: 67 12:03:47 -754.699162 0.0031 MDMin: 68 12:03:48 -754.699166 0.0031 MDMin: 69 12:03:48 -754.699171 0.0021 MDMin: 70 12:03:49 -754.699179 0.0020 MDMin: 71 12:03:50 -754.699185 0.0029 MDMin: 72 12:03:51 -754.699190 0.0031 MDMin: 73 12:03:51 -754.699194 0.0018 MDMin: 74 12:03:52 -754.699197 0.0015 MDMin: 75 12:03:53 -754.699201 0.0017 MDMin: 76 12:03:53 -754.699206 0.0024 MDMin: 77 12:03:54 -754.699209 0.0027 MDMin: 78 12:03:54 -754.699211 0.0014 MDMin: 79 12:03:54 -754.699214 0.0014 MDMin: 80 12:03:54 -754.699217 0.0012 MDMin: 81 12:03:54 -754.699220 0.0015 MDMin: 82 12:03:55 -754.699223 0.0019 MDMin: 83 12:03:55 -754.699225 0.0015 MDMin: 84 12:03:56 -754.699226 0.0011 MDMin: 85 12:03:56 -754.699228 0.0012 MDMin: 86 12:03:57 -754.699230 0.0014 MDMin: 87 12:03:58 -754.699231 0.0018 MDMin: 88 12:03:58 -754.699232 0.0012 MDMin: 89 12:03:59 -754.699233 0.0011 MDMin: 90 12:04:00 -754.699235 0.0010 MDMin: 91 12:04:01 -754.699236 0.0012 MDMin: 92 12:04:02 -754.699238 0.0017 MDMin: 93 12:04:02 -754.699239 0.0011 MDMin: 94 12:04:03 -754.699239 0.0009 Optimization terminated successfully. Current function value: 754.693090 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0222018393263852 Migration Energy: 0.9829040943445762 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:04:06 -1477.931838 1.9063 MDMin: 1 12:04:06 -1478.193777 1.4471 MDMin: 2 12:04:07 -1478.549898 0.4006 MDMin: 3 12:04:07 -1478.667845 0.1845 MDMin: 4 12:04:07 -1478.694701 0.2002 MDMin: 5 12:04:07 -1478.704841 0.0741 MDMin: 6 12:04:07 -1478.715316 0.0737 MDMin: 7 12:04:07 -1478.724751 0.0735 MDMin: 8 12:04:07 -1478.731169 0.1839 MDMin: 9 12:04:08 -1478.732993 0.1015 MDMin: 10 12:04:08 -1478.734661 0.0606 MDMin: 11 12:04:08 -1478.736567 0.0614 MDMin: 12 12:04:08 -1478.738394 0.0861 MDMin: 13 12:04:09 -1478.739741 0.0873 MDMin: 14 12:04:09 -1478.740592 0.0451 MDMin: 15 12:04:10 -1478.741571 0.0340 MDMin: 16 12:04:11 -1478.742831 0.0474 MDMin: 17 12:04:12 -1478.744041 0.0712 MDMin: 18 12:04:13 -1478.744959 0.0703 MDMin: 19 12:04:14 -1478.745548 0.0263 MDMin: 20 12:04:15 -1478.746233 0.0225 MDMin: 21 12:04:16 -1478.747136 0.0279 MDMin: 22 12:04:17 -1478.748045 0.0522 MDMin: 23 12:04:18 -1478.748776 0.0639 MDMin: 24 12:04:18 -1478.749152 0.0209 MDMin: 25 12:04:19 -1478.749599 0.0140 MDMin: 26 12:04:20 -1478.750200 0.0199 MDMin: 27 12:04:21 -1478.750845 0.0359 MDMin: 28 12:04:21 -1478.751416 0.0612 MDMin: 29 12:04:23 -1478.751670 0.0208 MDMin: 30 12:04:24 -1478.751951 0.0120 MDMin: 31 12:04:25 -1478.752320 0.0125 MDMin: 32 12:04:26 -1478.752751 0.0227 MDMin: 33 12:04:27 -1478.753181 0.0389 MDMin: 34 12:04:27 -1478.753436 0.0363 MDMin: 35 12:04:28 -1478.753605 0.0077 MDMin: 36 12:04:28 -1478.753820 0.0077 MDMin: 37 12:04:29 -1478.754107 0.0077 MDMin: 38 12:04:30 -1478.754436 0.0159 MDMin: 39 12:04:31 -1478.754741 0.0326 MDMin: 40 12:04:31 -1478.754909 0.0232 MDMin: 41 12:04:33 -1478.754983 0.0060 MDMin: 42 12:04:33 -1478.755101 0.0055 MDMin: 43 12:04:34 -1478.755264 0.0070 MDMin: 44 12:04:35 -1478.755454 0.0145 MDMin: 45 12:04:35 -1478.755606 0.0326 MDMin: 46 12:04:36 -1478.755660 0.0046 MDMin: 47 12:04:37 -1478.755743 0.0048 MDMin: 48 12:04:37 -1478.755847 0.0048 MDMin: 49 12:04:37 -1478.755982 0.0093 MDMin: 50 12:04:38 -1478.756095 0.0249 MDMin: 51 12:04:38 -1478.756154 0.0135 MDMin: 52 12:04:38 -1478.756192 0.0042 MDMin: 53 12:04:39 -1478.756251 0.0042 MDMin: 54 12:04:39 -1478.756322 0.0040 MDMin: 55 12:04:40 -1478.756419 0.0040 MDMin: 56 12:04:41 -1478.756504 0.0113 MDMin: 57 12:04:41 -1478.756563 0.0182 MDMin: 58 12:04:42 -1478.756576 0.0066 MDMin: 59 12:04:43 -1478.756607 0.0052 MDMin: 60 12:04:44 -1478.756640 0.0061 MDMin: 61 12:04:45 -1478.756680 0.0075 MDMin: 62 12:04:46 -1478.756711 0.0092 MDMin: 63 12:04:46 -1478.756733 0.0059 MDMin: 64 12:04:47 -1478.756759 0.0045 MDMin: 65 12:04:48 -1478.756788 0.0053 MDMin: 66 12:04:49 -1478.756815 0.0078 MDMin: 67 12:04:50 -1478.756843 0.0088 MDMin: 68 12:04:51 -1478.756862 0.0055 MDMin: 69 12:04:52 -1478.756882 0.0040 MDMin: 70 12:04:53 -1478.756904 0.0046 MDMin: 71 12:04:53 -1478.756925 0.0064 MDMin: 72 12:04:54 -1478.756947 0.0077 MDMin: 73 12:04:55 -1478.756962 0.0051 MDMin: 74 12:04:56 -1478.756977 0.0036 MDMin: 75 12:04:57 -1478.756994 0.0037 MDMin: 76 12:04:58 -1478.757012 0.0052 MDMin: 77 12:04:58 -1478.757028 0.0066 MDMin: 78 12:04:59 -1478.757040 0.0049 MDMin: 79 12:05:00 -1478.757050 0.0030 MDMin: 80 12:05:00 -1478.757062 0.0031 MDMin: 81 12:05:01 -1478.757075 0.0044 MDMin: 82 12:05:02 -1478.757086 0.0066 MDMin: 83 12:05:03 -1478.757094 0.0051 MDMin: 84 12:05:03 -1478.757100 0.0029 MDMin: 85 12:05:04 -1478.757108 0.0031 MDMin: 86 12:05:05 -1478.757117 0.0048 MDMin: 87 12:05:06 -1478.757126 0.0078 MDMin: 88 12:05:06 -1478.757132 0.0062 MDMin: 89 12:05:06 -1478.757136 0.0031 MDMin: 90 12:05:07 -1478.757142 0.0034 MDMin: 91 12:05:07 -1478.757149 0.0053 MDMin: 92 12:05:08 -1478.757155 0.0092 MDMin: 93 12:05:09 -1478.757159 0.0071 MDMin: 94 12:05:10 -1478.757162 0.0029 MDMin: 95 12:05:11 -1478.757166 0.0028 MDMin: 96 12:05:11 -1478.757171 0.0045 MDMin: 97 12:05:12 -1478.757177 0.0084 MDMin: 98 12:05:13 -1478.757180 0.0072 MDMin: 99 12:05:14 -1478.757182 0.0018 MDMin: 100 12:05:15 -1478.757185 0.0017 MDMin: 101 12:05:16 -1478.757189 0.0026 MDMin: 102 12:05:16 -1478.757194 0.0060 MDMin: 103 12:05:17 -1478.757197 0.0097 MDMin: 104 12:05:18 -1478.757198 0.0013 MDMin: 105 12:05:19 -1478.757201 0.0012 MDMin: 106 12:05:20 -1478.757204 0.0018 MDMin: 107 12:05:20 -1478.757208 0.0042 MDMin: 108 12:05:21 -1478.757211 0.0094 MDMin: 109 12:05:22 -1478.757212 0.0011 MDMin: 110 12:05:23 -1478.757213 0.0011 MDMin: 111 12:05:23 -1478.757216 0.0010 MDMin: 112 12:05:24 -1478.757219 0.0010 MDMin: 113 12:05:25 -1478.757222 0.0024 MDMin: 114 12:05:25 -1478.757225 0.0095 MDMin: 115 12:05:25 -1478.757226 0.0020 MDMin: 116 12:05:26 -1478.757226 0.0009 Optimization terminated successfully. Current function value: 1478.751068 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0217350848904516 Migration Energy: 0.9817048932029593 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:05:27 -2558.081493 1.9060 MDMin: 1 12:05:27 -2558.343362 1.4465 MDMin: 2 12:05:28 -2558.699128 0.3998 MDMin: 3 12:05:29 -2558.817064 0.1842 MDMin: 4 12:05:30 -2558.844029 0.2011 MDMin: 5 12:05:31 -2558.854115 0.0741 MDMin: 6 12:05:32 -2558.864598 0.0734 MDMin: 7 12:05:33 -2558.874071 0.0728 MDMin: 8 12:05:33 -2558.880560 0.1833 MDMin: 9 12:05:34 -2558.882406 0.1041 MDMin: 10 12:05:36 -2558.884043 0.0601 MDMin: 11 12:05:37 -2558.885929 0.0594 MDMin: 12 12:05:38 -2558.887761 0.0848 MDMin: 13 12:05:39 -2558.889118 0.0894 MDMin: 14 12:05:40 -2558.889936 0.0443 MDMin: 15 12:05:41 -2558.890884 0.0324 MDMin: 16 12:05:43 -2558.892109 0.0456 MDMin: 17 12:05:44 -2558.893292 0.0695 MDMin: 18 12:05:45 -2558.894182 0.0707 MDMin: 19 12:05:46 -2558.894724 0.0238 MDMin: 20 12:05:47 -2558.895370 0.0206 MDMin: 21 12:05:48 -2558.896230 0.0259 MDMin: 22 12:05:48 -2558.897106 0.0499 MDMin: 23 12:05:49 -2558.897818 0.0645 MDMin: 24 12:05:50 -2558.898158 0.0189 MDMin: 25 12:05:51 -2558.898574 0.0131 MDMin: 26 12:05:52 -2558.899139 0.0180 MDMin: 27 12:05:53 -2558.899758 0.0329 MDMin: 28 12:05:54 -2558.900323 0.0605 MDMin: 29 12:05:55 -2558.900570 0.0228 MDMin: 30 12:05:56 -2558.900836 0.0114 MDMin: 31 12:05:56 -2558.901167 0.0112 MDMin: 32 12:05:57 -2558.901598 0.0194 MDMin: 33 12:05:58 -2558.902017 0.0346 MDMin: 34 12:05:58 -2558.902331 0.0424 MDMin: 35 12:05:58 -2558.902492 0.0073 MDMin: 36 12:05:59 -2558.902705 0.0076 MDMin: 37 12:05:59 -2558.902991 0.0110 MDMin: 38 12:05:59 -2558.903295 0.0255 MDMin: 39 12:05:59 -2558.903521 0.0395 MDMin: 40 12:06:00 -2558.903598 0.0062 MDMin: 41 12:06:01 -2558.903740 0.0056 MDMin: 42 12:06:02 -2558.903944 0.0072 MDMin: 43 12:06:03 -2558.904174 0.0147 MDMin: 44 12:06:04 -2558.904399 0.0320 MDMin: 45 12:06:04 -2558.904491 0.0177 MDMin: 46 12:06:05 -2558.904574 0.0076 MDMin: 47 12:06:06 -2558.904686 0.0074 MDMin: 48 12:06:08 -2558.904832 0.0116 MDMin: 49 12:06:09 -2558.904995 0.0219 MDMin: 50 12:06:10 -2558.905111 0.0258 MDMin: 51 12:06:10 -2558.905178 0.0057 MDMin: 52 12:06:12 -2558.905266 0.0042 MDMin: 53 12:06:12 -2558.905380 0.0051 MDMin: 54 12:06:13 -2558.905527 0.0092 MDMin: 55 12:06:14 -2558.905658 0.0178 MDMin: 56 12:06:15 -2558.905754 0.0183 MDMin: 57 12:06:16 -2558.905805 0.0036 MDMin: 58 12:06:16 -2558.905877 0.0031 MDMin: 59 12:06:18 -2558.905968 0.0040 MDMin: 60 12:06:19 -2558.906074 0.0088 MDMin: 61 12:06:19 -2558.906170 0.0223 MDMin: 62 12:06:20 -2558.906203 0.0040 MDMin: 63 12:06:21 -2558.906248 0.0032 MDMin: 64 12:06:21 -2558.906308 0.0042 MDMin: 65 12:06:22 -2558.906377 0.0090 MDMin: 66 12:06:23 -2558.906447 0.0188 MDMin: 67 12:06:24 -2558.906479 0.0105 MDMin: 68 12:06:24 -2558.906505 0.0032 MDMin: 69 12:06:25 -2558.906543 0.0027 MDMin: 70 12:06:25 -2558.906595 0.0035 MDMin: 71 12:06:25 -2558.906655 0.0072 MDMin: 72 12:06:26 -2558.906706 0.0151 MDMin: 73 12:06:27 -2558.906734 0.0075 MDMin: 74 12:06:28 -2558.906756 0.0028 MDMin: 75 12:06:29 -2558.906787 0.0024 MDMin: 76 12:06:29 -2558.906827 0.0038 MDMin: 77 12:06:30 -2558.906872 0.0085 MDMin: 78 12:06:30 -2558.906907 0.0154 MDMin: 79 12:06:31 -2558.906919 0.0020 MDMin: 80 12:06:32 -2558.906940 0.0022 MDMin: 81 12:06:32 -2558.906968 0.0020 MDMin: 82 12:06:33 -2558.907004 0.0025 MDMin: 83 12:06:34 -2558.907043 0.0066 MDMin: 84 12:06:34 -2558.907074 0.0192 MDMin: 85 12:06:35 -2558.907081 0.0033 MDMin: 86 12:06:36 -2558.907096 0.0021 MDMin: 87 12:06:36 -2558.907114 0.0026 MDMin: 88 12:06:37 -2558.907135 0.0053 MDMin: 89 12:06:37 -2558.907154 0.0102 MDMin: 90 12:06:38 -2558.907163 0.0058 MDMin: 91 12:06:39 -2558.907171 0.0024 MDMin: 92 12:06:40 -2558.907183 0.0020 MDMin: 93 12:06:41 -2558.907198 0.0033 MDMin: 94 12:06:41 -2558.907214 0.0065 MDMin: 95 12:06:42 -2558.907228 0.0105 MDMin: 96 12:06:43 -2558.907234 0.0029 MDMin: 97 12:06:44 -2558.907242 0.0025 MDMin: 98 12:06:44 -2558.907253 0.0035 MDMin: 99 12:06:45 -2558.907265 0.0081 MDMin: 100 12:06:46 -2558.907275 0.0142 MDMin: 101 12:06:47 -2558.907279 0.0028 MDMin: 102 12:06:48 -2558.907285 0.0024 MDMin: 103 12:06:49 -2558.907293 0.0035 MDMin: 104 12:06:49 -2558.907303 0.0079 MDMin: 105 12:06:50 -2558.907311 0.0148 MDMin: 106 12:06:51 -2558.907314 0.0021 MDMin: 107 12:06:52 -2558.907319 0.0018 MDMin: 108 12:06:53 -2558.907326 0.0027 MDMin: 109 12:06:53 -2558.907334 0.0060 MDMin: 110 12:06:54 -2558.907342 0.0140 MDMin: 111 12:06:55 -2558.907345 0.0040 MDMin: 112 12:06:55 -2558.907348 0.0022 MDMin: 113 12:06:56 -2558.907352 0.0027 MDMin: 114 12:06:56 -2558.907358 0.0050 MDMin: 115 12:06:57 -2558.907364 0.0103 MDMin: 116 12:06:58 -2558.907367 0.0064 MDMin: 117 12:06:58 -2558.907369 0.0018 MDMin: 118 12:06:59 -2558.907372 0.0018 MDMin: 119 12:06:59 -2558.907376 0.0029 MDMin: 120 12:07:00 -2558.907382 0.0067 MDMin: 121 12:07:01 -2558.907385 0.0109 MDMin: 122 12:07:01 -2558.907386 0.0012 MDMin: 123 12:07:02 -2558.907389 0.0012 MDMin: 124 12:07:02 -2558.907393 0.0016 MDMin: 125 12:07:03 -2558.907397 0.0037 MDMin: 126 12:07:03 -2558.907401 0.0101 MDMin: 127 12:07:04 -2558.907403 0.0045 MDMin: 128 12:07:05 -2558.907404 0.0010 MDMin: 129 12:07:05 -2558.907406 0.0010 MDMin: 130 12:07:06 -2558.907409 0.0012 MDMin: 131 12:07:06 -2558.907412 0.0025 MDMin: 132 12:07:07 -2558.907416 0.0078 MDMin: 133 12:07:07 -2558.907417 0.0076 MDMin: 134 12:07:08 -2558.907418 0.0034 MDMin: 135 12:07:09 -2558.907419 0.0022 MDMin: 136 12:07:09 -2558.907420 0.0024 MDMin: 137 12:07:10 -2558.907422 0.0037 MDMin: 138 12:07:10 -2558.907424 0.0051 MDMin: 139 12:07:10 -2558.907425 0.0030 MDMin: 140 12:07:11 -2558.907426 0.0020 MDMin: 141 12:07:11 -2558.907427 0.0022 MDMin: 142 12:07:12 -2558.907428 0.0034 MDMin: 143 12:07:12 -2558.907430 0.0047 MDMin: 144 12:07:13 -2558.907431 0.0026 MDMin: 145 12:07:13 -2558.907431 0.0018 MDMin: 146 12:07:14 -2558.907432 0.0021 MDMin: 147 12:07:14 -2558.907434 0.0032 MDMin: 148 12:07:15 -2558.907435 0.0043 MDMin: 149 12:07:15 -2558.907435 0.0023 MDMin: 150 12:07:15 -2558.907436 0.0016 MDMin: 151 12:07:15 -2558.907437 0.0019 MDMin: 152 12:07:15 -2558.907438 0.0030 MDMin: 153 12:07:16 -2558.907439 0.0039 MDMin: 154 12:07:16 -2558.907439 0.0019 MDMin: 155 12:07:16 -2558.907440 0.0014 MDMin: 156 12:07:16 -2558.907441 0.0018 MDMin: 157 12:07:16 -2558.907441 0.0029 MDMin: 158 12:07:17 -2558.907442 0.0036 MDMin: 159 12:07:18 -2558.907443 0.0016 MDMin: 160 12:07:18 -2558.907443 0.0013 MDMin: 161 12:07:19 -2558.907444 0.0016 MDMin: 162 12:07:19 -2558.907444 0.0027 MDMin: 163 12:07:20 -2558.907445 0.0034 MDMin: 164 12:07:20 -2558.907445 0.0012 MDMin: 165 12:07:21 -2558.907446 0.0011 MDMin: 166 12:07:21 -2558.907446 0.0014 MDMin: 167 12:07:21 -2558.907447 0.0025 MDMin: 168 12:07:22 -2558.907447 0.0034 MDMin: 169 12:07:22 -2558.907447 0.0009 Optimization terminated successfully. Current function value: 2558.901278 Iterations: 15 Function evaluations: 30 Formation Energy: 1.021548997775426 Migration Energy: 0.981261442500454 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9829040943445762, 1.0222018393263852] [5, 0.9817048932029593, 1.0217350848904516] [6, 0.981261442500454, 1.021548997775426] [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: [0.9829040943445762, 0.9817048932029593] Fitting Results: (array([0.98044671, 0.15727228]), 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: [0.9817048932029593, 0.981261442500454] Fitting Results: (array([0.98065231, 0.13157329]), 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: [0.9829040943445762, 0.9817048932029593, 0.981261442500454] Fitting Results: (array([0.98053714, 0.15073708]), array([2.29089103e-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: [1.0222018393263852, 1.0217350848904516] Fitting Results: (array([1.02124538, 0.0612137 ]), 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: [1.0217350848904516, 1.021548997775426] Fitting Results: (array([1.02129338, 0.05521266]), 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: [1.0222018393263852, 1.0217350848904516, 1.021548997775426] Fitting Results: (array([1.02126649, 0.05968765]), array([1.24917879e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.98065230692009, 0.00011517035367958339] Vacancy Formation Energy: [1.0212933836064348, 2.6893714188291895e-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" 0.98065230692009 "source-unit" "eV" "source-std-uncert-value" 0.00011517035367958339 } "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" 4.086000084877014 "source-unit" "angstrom" } "host-b" { "source-value" 4.086000084877014 "source-unit" "angstrom" } "host-c" { "source-value" 4.086000084877014 "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" 1.0212933836064348 "source-unit" "eV" "source-std-uncert-value" 2.6893714188291895e-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" 4.086000084877014 "source-unit" "angstrom" } "host-b" { "source-value" 4.086000084877014 "source-unit" "angstrom" } "host-c" { "source-value" 4.086000084877014 "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" -11.869775614702743 "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" 4.086000084877014 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.086000084877014 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.086000084877014 "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" ] } } ]