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: Cr Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 bcc [2.8780683577060704] 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 17:31:21 -950.958395 1.1908 MDMin: 1 17:31:33 -951.145213 0.8875 MDMin: 2 17:31:49 -951.466083 0.4651 MDMin: 3 17:32:03 -951.631526 0.1860 MDMin: 4 17:32:14 -951.646840 0.1277 MDMin: 5 17:32:21 -951.658609 0.0834 MDMin: 6 17:32:29 -951.663772 0.1822 MDMin: 7 17:32:35 -951.664897 0.0624 MDMin: 8 17:32:42 -951.665566 0.0401 MDMin: 9 17:32:49 -951.666106 0.0416 MDMin: 10 17:32:55 -951.666436 0.0335 MDMin: 11 17:33:02 -951.666622 0.0244 MDMin: 12 17:33:08 -951.666826 0.0209 MDMin: 13 17:33:14 -951.667000 0.0199 MDMin: 14 17:33:21 -951.667091 0.0152 MDMin: 15 17:33:28 -951.667145 0.0140 MDMin: 16 17:33:37 -951.667220 0.0118 MDMin: 17 17:33:43 -951.667289 0.0125 MDMin: 18 17:33:52 -951.667317 0.0086 MDMin: 19 17:33:59 -951.667333 0.0081 MDMin: 20 17:34:05 -951.667360 0.0068 MDMin: 21 17:34:11 -951.667394 0.0063 MDMin: 22 17:34:16 -951.667408 0.0107 MDMin: 23 17:34:23 -951.667411 0.0040 MDMin: 24 17:34:28 -951.667421 0.0057 MDMin: 25 17:34:36 -951.667425 0.0032 MDMin: 26 17:34:44 -951.667427 0.0029 MDMin: 27 17:34:50 -951.667431 0.0026 MDMin: 28 17:34:58 -951.667435 0.0037 MDMin: 29 17:35:05 -951.667436 0.0024 MDMin: 30 17:35:13 -951.667437 0.0017 MDMin: 31 17:35:19 -951.667438 0.0018 MDMin: 32 17:35:26 -951.667440 0.0016 MDMin: 33 17:35:33 -951.667441 0.0017 MDMin: 34 17:35:41 -951.667443 0.0036 MDMin: 35 17:35:48 -951.667443 0.0011 MDMin: 36 17:35:55 -951.667443 0.0023 MDMin: 37 17:36:01 -951.667443 0.0010 MDMin: 38 17:36:08 -951.667444 0.0013 MDMin: 39 17:36:14 -951.667444 0.0010 Optimization terminated successfully. Current function value: 951.666445 Iterations: 15 Function evaluations: 30 Formation Energy: 2.5637574613137986 Migration Energy: 1.0042764012687257 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:36:54 -1649.168872 1.1910 MDMin: 1 17:37:01 -1649.355628 0.8876 MDMin: 2 17:37:07 -1649.676880 0.4658 MDMin: 3 17:37:13 -1649.845995 0.1847 MDMin: 4 17:37:20 -1649.863072 0.1222 MDMin: 5 17:37:26 -1649.873385 0.1196 MDMin: 6 17:37:30 -1649.878909 0.1810 MDMin: 7 17:37:36 -1649.880474 0.0652 MDMin: 8 17:37:43 -1649.881480 0.0450 MDMin: 9 17:37:49 -1649.882360 0.0497 MDMin: 10 17:37:54 -1649.882825 0.0356 MDMin: 11 17:38:00 -1649.883073 0.0293 MDMin: 12 17:38:05 -1649.883411 0.0250 MDMin: 13 17:38:11 -1649.883737 0.0212 MDMin: 14 17:38:16 -1649.883876 0.0180 MDMin: 15 17:38:21 -1649.883947 0.0168 MDMin: 16 17:38:26 -1649.884088 0.0142 MDMin: 17 17:38:30 -1649.884255 0.0106 MDMin: 18 17:38:35 -1649.884346 0.0189 MDMin: 19 17:38:41 -1649.884361 0.0079 MDMin: 20 17:38:46 -1649.884412 0.0099 MDMin: 21 17:38:51 -1649.884430 0.0059 MDMin: 22 17:38:55 -1649.884445 0.0055 MDMin: 23 17:38:59 -1649.884469 0.0048 MDMin: 24 17:39:06 -1649.884495 0.0068 MDMin: 25 17:39:11 -1649.884505 0.0061 MDMin: 26 17:39:16 -1649.884509 0.0034 MDMin: 27 17:39:22 -1649.884520 0.0029 MDMin: 28 17:39:27 -1649.884533 0.0049 MDMin: 29 17:39:31 -1649.884538 0.0045 MDMin: 30 17:39:36 -1649.884540 0.0023 MDMin: 31 17:39:40 -1649.884546 0.0021 MDMin: 32 17:39:45 -1649.884552 0.0037 MDMin: 33 17:39:50 -1649.884555 0.0032 MDMin: 34 17:39:55 -1649.884556 0.0019 MDMin: 35 17:40:01 -1649.884559 0.0017 MDMin: 36 17:40:06 -1649.884563 0.0024 MDMin: 37 17:40:11 -1649.884565 0.0031 MDMin: 38 17:40:16 -1649.884566 0.0016 MDMin: 39 17:40:20 -1649.884567 0.0015 MDMin: 40 17:40:25 -1649.884569 0.0022 MDMin: 41 17:40:29 -1649.884570 0.0014 MDMin: 42 17:40:34 -1649.884570 0.0014 MDMin: 43 17:40:38 -1649.884571 0.0014 MDMin: 44 17:40:42 -1649.884572 0.0017 MDMin: 45 17:40:47 -1649.884573 0.0013 MDMin: 46 17:40:51 -1649.884573 0.0013 MDMin: 47 17:40:55 -1649.884574 0.0013 MDMin: 48 17:40:59 -1649.884574 0.0013 MDMin: 49 17:41:03 -1649.884575 0.0013 MDMin: 50 17:41:07 -1649.884575 0.0013 MDMin: 51 17:41:12 -1649.884575 0.0012 MDMin: 52 17:41:16 -1649.884575 0.0012 MDMin: 53 17:41:21 -1649.884576 0.0012 MDMin: 54 17:41:25 -1649.884576 0.0012 MDMin: 55 17:41:29 -1649.884576 0.0012 MDMin: 56 17:41:33 -1649.884576 0.0012 MDMin: 57 17:41:38 -1649.884576 0.0012 MDMin: 58 17:41:40 -1649.884577 0.0012 MDMin: 59 17:41:44 -1649.884577 0.0012 MDMin: 60 17:41:48 -1649.884577 0.0012 MDMin: 61 17:41:52 -1649.884577 0.0012 MDMin: 62 17:41:56 -1649.884577 0.0012 MDMin: 63 17:42:00 -1649.884577 0.0012 MDMin: 64 17:42:04 -1649.884577 0.0012 MDMin: 65 17:42:09 -1649.884577 0.0012 MDMin: 66 17:42:14 -1649.884577 0.0012 MDMin: 67 17:42:17 -1649.884577 0.0012 MDMin: 68 17:42:21 -1649.884577 0.0012 MDMin: 69 17:42:25 -1649.884577 0.0012 MDMin: 70 17:42:29 -1649.884577 0.0012 MDMin: 71 17:42:31 -1649.884577 0.0012 MDMin: 72 17:42:34 -1649.884577 0.0012 MDMin: 73 17:42:39 -1649.884577 0.0012 MDMin: 74 17:42:43 -1649.884577 0.0012 MDMin: 75 17:42:47 -1649.884577 0.0012 MDMin: 76 17:42:50 -1649.884577 0.0012 MDMin: 77 17:42:53 -1649.884576 0.0012 MDMin: 78 17:42:56 -1649.884576 0.0012 MDMin: 79 17:42:59 -1649.884576 0.0012 MDMin: 80 17:43:02 -1649.884576 0.0012 MDMin: 81 17:43:06 -1649.884576 0.0012 MDMin: 82 17:43:10 -1649.884576 0.0012 MDMin: 83 17:43:13 -1649.884576 0.0012 MDMin: 84 17:43:17 -1649.884576 0.0012 MDMin: 85 17:43:20 -1649.884576 0.0012 MDMin: 86 17:43:24 -1649.884576 0.0012 MDMin: 87 17:43:27 -1649.884576 0.0012 MDMin: 88 17:43:30 -1649.884576 0.0012 MDMin: 89 17:43:32 -1649.884576 0.0012 MDMin: 90 17:43:34 -1649.884576 0.0012 MDMin: 91 17:43:39 -1649.884576 0.0012 MDMin: 92 17:43:43 -1649.884576 0.0012 MDMin: 93 17:43:47 -1649.884576 0.0012 MDMin: 94 17:43:50 -1649.884576 0.0012 MDMin: 95 17:43:53 -1649.884576 0.0012 MDMin: 96 17:43:56 -1649.884576 0.0012 MDMin: 97 17:43:59 -1649.884576 0.0012 MDMin: 98 17:44:03 -1649.884576 0.0012 MDMin: 99 17:44:06 -1649.884575 0.0012 MDMin: 100 17:44:10 -1649.884575 0.0012 MDMin: 101 17:44:14 -1649.884575 0.0012 MDMin: 102 17:44:17 -1649.884575 0.0012 MDMin: 103 17:44:21 -1649.884575 0.0012 MDMin: 104 17:44:24 -1649.884575 0.0012 MDMin: 105 17:44:28 -1649.884575 0.0012 MDMin: 106 17:44:32 -1649.884575 0.0012 MDMin: 107 17:44:36 -1649.884575 0.0012 MDMin: 108 17:44:39 -1649.884575 0.0012 MDMin: 109 17:44:43 -1649.884575 0.0012 MDMin: 110 17:44:45 -1649.884575 0.0012 MDMin: 111 17:44:48 -1649.884575 0.0012 MDMin: 112 17:44:51 -1649.884575 0.0012 MDMin: 113 17:44:54 -1649.884575 0.0012 MDMin: 114 17:44:58 -1649.884575 0.0012 MDMin: 115 17:45:02 -1649.884575 0.0012 MDMin: 116 17:45:05 -1649.884575 0.0012 MDMin: 117 17:45:09 -1649.884575 0.0012 MDMin: 118 17:45:13 -1649.884575 0.0012 MDMin: 119 17:45:16 -1649.884575 0.0012 MDMin: 120 17:45:20 -1649.884575 0.0012 MDMin: 121 17:45:23 -1649.884574 0.0012 MDMin: 122 17:45:26 -1649.884574 0.0012 MDMin: 123 17:45:29 -1649.884574 0.0012 MDMin: 124 17:45:32 -1649.884574 0.0012 MDMin: 125 17:45:35 -1649.884574 0.0012 MDMin: 126 17:45:38 -1649.884574 0.0012 MDMin: 127 17:45:42 -1649.884574 0.0012 MDMin: 128 17:45:45 -1649.884574 0.0012 MDMin: 129 17:45:48 -1649.884574 0.0012 MDMin: 130 17:45:51 -1649.884574 0.0012 MDMin: 131 17:45:54 -1649.884574 0.0012 MDMin: 132 17:45:57 -1649.884574 0.0012 MDMin: 133 17:45:59 -1649.884574 0.0012 MDMin: 134 17:46:03 -1649.884574 0.0012 MDMin: 135 17:46:05 -1649.884574 0.0012 MDMin: 136 17:46:08 -1649.884574 0.0012 MDMin: 137 17:46:10 -1649.884574 0.0012 MDMin: 138 17:46:12 -1649.884574 0.0012 MDMin: 139 17:46:15 -1649.884574 0.0012 MDMin: 140 17:46:18 -1649.884574 0.0012 MDMin: 141 17:46:20 -1649.884574 0.0012 MDMin: 142 17:46:22 -1649.884574 0.0012 MDMin: 143 17:46:24 -1649.884574 0.0012 MDMin: 144 17:46:26 -1649.884573 0.0012 MDMin: 145 17:46:28 -1649.884573 0.0012 MDMin: 146 17:46:30 -1649.884573 0.0012 MDMin: 147 17:46:32 -1649.884573 0.0012 MDMin: 148 17:46:34 -1649.884573 0.0012 MDMin: 149 17:46:36 -1649.884573 0.0012 MDMin: 150 17:46:38 -1649.884573 0.0012 MDMin: 151 17:46:41 -1649.884573 0.0012 MDMin: 152 17:46:44 -1649.884573 0.0012 MDMin: 153 17:46:47 -1649.884573 0.0012 MDMin: 154 17:46:49 -1649.884573 0.0012 MDMin: 155 17:46:51 -1649.884573 0.0012 MDMin: 156 17:46:54 -1649.884573 0.0012 MDMin: 157 17:46:56 -1649.884573 0.0012 MDMin: 158 17:46:58 -1649.884573 0.0012 MDMin: 159 17:47:00 -1649.884573 0.0012 MDMin: 160 17:47:03 -1649.884573 0.0012 MDMin: 161 17:47:06 -1649.884573 0.0012 MDMin: 162 17:47:09 -1649.884573 0.0012 MDMin: 163 17:47:12 -1649.884573 0.0012 MDMin: 164 17:47:15 -1649.884573 0.0012 MDMin: 165 17:47:17 -1649.884573 0.0012 MDMin: 166 17:47:19 -1649.884573 0.0012 MDMin: 167 17:47:21 -1649.884573 0.0012 MDMin: 168 17:47:24 -1649.884573 0.0012 MDMin: 169 17:47:27 -1649.884572 0.0012 MDMin: 170 17:47:30 -1649.884572 0.0012 MDMin: 171 17:47:33 -1649.884572 0.0012 MDMin: 172 17:47:34 -1649.884572 0.0012 MDMin: 173 17:47:36 -1649.884572 0.0012 MDMin: 174 17:47:38 -1649.884572 0.0012 MDMin: 175 17:47:40 -1649.884572 0.0012 MDMin: 176 17:47:42 -1649.884572 0.0012 MDMin: 177 17:47:45 -1649.884572 0.0012 MDMin: 178 17:47:48 -1649.884572 0.0012 MDMin: 179 17:47:51 -1649.884572 0.0012 MDMin: 180 17:47:53 -1649.884572 0.0012 MDMin: 181 17:47:55 -1649.884572 0.0011 MDMin: 182 17:47:57 -1649.884572 0.0012 MDMin: 183 17:47:59 -1649.884572 0.0011 MDMin: 184 17:48:01 -1649.884572 0.0011 MDMin: 185 17:48:04 -1649.884572 0.0011 MDMin: 186 17:48:06 -1649.884572 0.0011 MDMin: 187 17:48:08 -1649.884572 0.0011 MDMin: 188 17:48:11 -1649.884572 0.0011 MDMin: 189 17:48:15 -1649.884572 0.0011 MDMin: 190 17:48:18 -1649.884572 0.0011 MDMin: 191 17:48:21 -1649.884572 0.0011 MDMin: 192 17:48:24 -1649.884572 0.0011 MDMin: 193 17:48:26 -1649.884572 0.0011 MDMin: 194 17:48:29 -1649.884572 0.0011 MDMin: 195 17:48:31 -1649.884572 0.0011 MDMin: 196 17:48:34 -1649.884572 0.0011 MDMin: 197 17:48:36 -1649.884571 0.0011 MDMin: 198 17:48:38 -1649.884571 0.0011 MDMin: 199 17:48:41 -1649.884571 0.0011 MDMin: 200 17:48:43 -1649.884571 0.0011 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1649.884016 Iterations: 15 Function evaluations: 30 Formation Energy: 2.5608225592341114 Migration Energy: 0.9931556720962362 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:48:57 -2623.586686 1.1911 MDMin: 1 17:49:00 -2623.773463 0.8876 MDMin: 2 17:49:03 -2624.094889 0.4661 MDMin: 3 17:49:05 -2624.264844 0.1843 MDMin: 4 17:49:07 -2624.282484 0.1214 MDMin: 5 17:49:09 -2624.292538 0.1189 MDMin: 6 17:49:12 -2624.298443 0.1659 MDMin: 7 17:49:14 -2624.300333 0.0852 MDMin: 8 17:49:17 -2624.301215 0.0484 MDMin: 9 17:49:20 -2624.302270 0.0402 MDMin: 10 17:49:23 -2624.303070 0.0466 MDMin: 11 17:49:25 -2624.303356 0.0297 MDMin: 12 17:49:27 -2624.303625 0.0268 MDMin: 13 17:49:30 -2624.303975 0.0224 MDMin: 14 17:49:33 -2624.304242 0.0221 MDMin: 15 17:49:36 -2624.304341 0.0172 MDMin: 16 17:49:39 -2624.304448 0.0155 MDMin: 17 17:49:42 -2624.304588 0.0131 MDMin: 18 17:49:45 -2624.304692 0.0126 MDMin: 19 17:49:48 -2624.304733 0.0103 MDMin: 20 17:49:50 -2624.304786 0.0092 MDMin: 21 17:49:53 -2624.304856 0.0078 MDMin: 22 17:49:56 -2624.304903 0.0086 MDMin: 23 17:49:59 -2624.304921 0.0062 MDMin: 24 17:50:02 -2624.304953 0.0055 MDMin: 25 17:50:04 -2624.304994 0.0045 MDMin: 26 17:50:07 -2624.305023 0.0076 MDMin: 27 17:50:11 -2624.305030 0.0036 MDMin: 28 17:50:14 -2624.305049 0.0032 MDMin: 29 17:50:18 -2624.305073 0.0029 MDMin: 30 17:50:21 -2624.305090 0.0074 MDMin: 31 17:50:23 -2624.305093 0.0024 MDMin: 32 17:50:26 -2624.305103 0.0023 MDMin: 33 17:50:29 -2624.305111 0.0040 MDMin: 34 17:50:32 -2624.305114 0.0021 MDMin: 35 17:50:35 -2624.305119 0.0020 MDMin: 36 17:50:38 -2624.305126 0.0019 MDMin: 37 17:50:41 -2624.305131 0.0030 MDMin: 38 17:50:43 -2624.305133 0.0017 MDMin: 39 17:50:44 -2624.305136 0.0017 MDMin: 40 17:50:47 -2624.305141 0.0016 MDMin: 41 17:50:50 -2624.305145 0.0024 MDMin: 42 17:50:53 -2624.305146 0.0016 MDMin: 43 17:50:57 -2624.305147 0.0015 MDMin: 44 17:50:59 -2624.305150 0.0015 MDMin: 45 17:51:02 -2624.305152 0.0018 MDMin: 46 17:51:05 -2624.305153 0.0015 MDMin: 47 17:51:08 -2624.305154 0.0014 MDMin: 48 17:51:11 -2624.305155 0.0014 MDMin: 49 17:51:13 -2624.305157 0.0014 MDMin: 50 17:51:15 -2624.305158 0.0016 MDMin: 51 17:51:17 -2624.305158 0.0014 MDMin: 52 17:51:19 -2624.305159 0.0014 MDMin: 53 17:51:22 -2624.305161 0.0014 MDMin: 54 17:51:25 -2624.305162 0.0015 MDMin: 55 17:51:28 -2624.305162 0.0014 MDMin: 56 17:51:31 -2624.305162 0.0014 MDMin: 57 17:51:33 -2624.305163 0.0013 MDMin: 58 17:51:36 -2624.305164 0.0013 MDMin: 59 17:51:40 -2624.305164 0.0013 MDMin: 60 17:51:42 -2624.305164 0.0013 MDMin: 61 17:51:45 -2624.305164 0.0013 MDMin: 62 17:51:47 -2624.305165 0.0013 MDMin: 63 17:51:50 -2624.305165 0.0013 MDMin: 64 17:51:53 -2624.305165 0.0013 MDMin: 65 17:51:55 -2624.305165 0.0013 MDMin: 66 17:51:57 -2624.305166 0.0013 MDMin: 67 17:51:59 -2624.305166 0.0013 MDMin: 68 17:52:02 -2624.305166 0.0013 MDMin: 69 17:52:05 -2624.305166 0.0013 MDMin: 70 17:52:09 -2624.305166 0.0013 MDMin: 71 17:52:12 -2624.305166 0.0013 MDMin: 72 17:52:14 -2624.305166 0.0013 MDMin: 73 17:52:18 -2624.305166 0.0013 MDMin: 74 17:52:21 -2624.305166 0.0013 MDMin: 75 17:52:23 -2624.305166 0.0013 MDMin: 76 17:52:25 -2624.305166 0.0013 MDMin: 77 17:52:27 -2624.305167 0.0013 MDMin: 78 17:52:29 -2624.305166 0.0013 MDMin: 79 17:52:31 -2624.305167 0.0013 MDMin: 80 17:52:32 -2624.305167 0.0013 MDMin: 81 17:52:34 -2624.305167 0.0013 MDMin: 82 17:52:36 -2624.305166 0.0013 MDMin: 83 17:52:37 -2624.305167 0.0013 MDMin: 84 17:52:39 -2624.305167 0.0013 MDMin: 85 17:52:41 -2624.305167 0.0013 MDMin: 86 17:52:42 -2624.305167 0.0013 MDMin: 87 17:52:44 -2624.305167 0.0013 MDMin: 88 17:52:46 -2624.305167 0.0013 MDMin: 89 17:52:48 -2624.305167 0.0013 MDMin: 90 17:52:49 -2624.305167 0.0013 MDMin: 91 17:52:51 -2624.305167 0.0013 MDMin: 92 17:52:53 -2624.305166 0.0013 MDMin: 93 17:52:54 -2624.305167 0.0013 MDMin: 94 17:52:56 -2624.305166 0.0013 MDMin: 95 17:52:58 -2624.305166 0.0013 MDMin: 96 17:53:01 -2624.305166 0.0013 MDMin: 97 17:53:03 -2624.305166 0.0013 MDMin: 98 17:53:05 -2624.305166 0.0013 MDMin: 99 17:53:06 -2624.305166 0.0013 MDMin: 100 17:53:08 -2624.305166 0.0013 MDMin: 101 17:53:10 -2624.305166 0.0013 MDMin: 102 17:53:12 -2624.305166 0.0013 MDMin: 103 17:53:13 -2624.305166 0.0013 MDMin: 104 17:53:15 -2624.305166 0.0013 MDMin: 105 17:53:17 -2624.305166 0.0013 MDMin: 106 17:53:18 -2624.305166 0.0013 MDMin: 107 17:53:20 -2624.305166 0.0013 MDMin: 108 17:53:22 -2624.305166 0.0013 MDMin: 109 17:53:24 -2624.305166 0.0013 MDMin: 110 17:53:26 -2624.305166 0.0013 MDMin: 111 17:53:28 -2624.305166 0.0013 MDMin: 112 17:53:29 -2624.305166 0.0013 MDMin: 113 17:53:31 -2624.305166 0.0013 MDMin: 114 17:53:33 -2624.305166 0.0013 MDMin: 115 17:53:35 -2624.305166 0.0013 MDMin: 116 17:53:36 -2624.305166 0.0013 MDMin: 117 17:53:38 -2624.305166 0.0013 MDMin: 118 17:53:39 -2624.305166 0.0013 MDMin: 119 17:53:41 -2624.305166 0.0013 MDMin: 120 17:53:43 -2624.305166 0.0013 MDMin: 121 17:53:45 -2624.305166 0.0013 MDMin: 122 17:53:46 -2624.305166 0.0013 MDMin: 123 17:53:48 -2624.305166 0.0013 MDMin: 124 17:53:50 -2624.305166 0.0013 MDMin: 125 17:53:52 -2624.305166 0.0013 MDMin: 126 17:53:53 -2624.305166 0.0013 MDMin: 127 17:53:55 -2624.305166 0.0013 MDMin: 128 17:53:56 -2624.305166 0.0013 MDMin: 129 17:53:58 -2624.305166 0.0013 MDMin: 130 17:54:00 -2624.305165 0.0013 MDMin: 131 17:54:02 -2624.305165 0.0013 MDMin: 132 17:54:04 -2624.305165 0.0013 MDMin: 133 17:54:06 -2624.305165 0.0013 MDMin: 134 17:54:08 -2624.305165 0.0013 MDMin: 135 17:54:09 -2624.305165 0.0013 MDMin: 136 17:54:11 -2624.305165 0.0013 MDMin: 137 17:54:13 -2624.305165 0.0013 MDMin: 138 17:54:15 -2624.305165 0.0013 MDMin: 139 17:54:17 -2624.305165 0.0013 MDMin: 140 17:54:19 -2624.305165 0.0013 MDMin: 141 17:54:21 -2624.305165 0.0013 MDMin: 142 17:54:22 -2624.305165 0.0013 MDMin: 143 17:54:24 -2624.305165 0.0013 MDMin: 144 17:54:26 -2624.305165 0.0013 MDMin: 145 17:54:28 -2624.305165 0.0013 MDMin: 146 17:54:30 -2624.305165 0.0013 MDMin: 147 17:54:32 -2624.305165 0.0013 MDMin: 148 17:54:34 -2624.305165 0.0013 MDMin: 149 17:54:36 -2624.305165 0.0013 MDMin: 150 17:54:38 -2624.305165 0.0013 MDMin: 151 17:54:40 -2624.305165 0.0013 MDMin: 152 17:54:41 -2624.305165 0.0013 MDMin: 153 17:54:43 -2624.305165 0.0013 MDMin: 154 17:54:45 -2624.305165 0.0013 MDMin: 155 17:54:47 -2624.305165 0.0013 MDMin: 156 17:54:48 -2624.305165 0.0013 MDMin: 157 17:54:50 -2624.305165 0.0013 MDMin: 158 17:54:51 -2624.305165 0.0013 MDMin: 159 17:54:53 -2624.305165 0.0013 MDMin: 160 17:54:55 -2624.305165 0.0013 MDMin: 161 17:54:56 -2624.305165 0.0013 MDMin: 162 17:54:58 -2624.305165 0.0013 MDMin: 163 17:55:00 -2624.305165 0.0013 MDMin: 164 17:55:01 -2624.305165 0.0013 MDMin: 165 17:55:03 -2624.305165 0.0013 MDMin: 166 17:55:05 -2624.305165 0.0013 MDMin: 167 17:55:07 -2624.305165 0.0013 MDMin: 168 17:55:09 -2624.305165 0.0013 MDMin: 169 17:55:10 -2624.305165 0.0013 MDMin: 170 17:55:12 -2624.305165 0.0013 MDMin: 171 17:55:14 -2624.305165 0.0013 MDMin: 172 17:55:16 -2624.305164 0.0013 MDMin: 173 17:55:18 -2624.305164 0.0013 MDMin: 174 17:55:20 -2624.305164 0.0013 MDMin: 175 17:55:22 -2624.305164 0.0013 MDMin: 176 17:55:23 -2624.305164 0.0013 MDMin: 177 17:55:25 -2624.305164 0.0013 MDMin: 178 17:55:27 -2624.305164 0.0013 MDMin: 179 17:55:29 -2624.305164 0.0013 MDMin: 180 17:55:31 -2624.305164 0.0013 MDMin: 181 17:55:33 -2624.305164 0.0013 MDMin: 182 17:55:34 -2624.305164 0.0013 MDMin: 183 17:55:36 -2624.305164 0.0013 MDMin: 184 17:55:38 -2624.305164 0.0013 MDMin: 185 17:55:40 -2624.305164 0.0013 MDMin: 186 17:55:41 -2624.305164 0.0013 MDMin: 187 17:55:43 -2624.305164 0.0013 MDMin: 188 17:55:45 -2624.305164 0.0013 MDMin: 189 17:55:47 -2624.305164 0.0013 MDMin: 190 17:55:48 -2624.305164 0.0013 MDMin: 191 17:55:50 -2624.305164 0.0013 MDMin: 192 17:55:52 -2624.305164 0.0013 MDMin: 193 17:55:53 -2624.305164 0.0013 MDMin: 194 17:55:55 -2624.305164 0.0013 MDMin: 195 17:55:56 -2624.305164 0.0012 MDMin: 196 17:55:58 -2624.305164 0.0012 MDMin: 197 17:56:00 -2624.305164 0.0012 MDMin: 198 17:56:02 -2624.305164 0.0012 MDMin: 199 17:56:03 -2624.305164 0.0012 MDMin: 200 17:56:05 -2624.305164 0.0012 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2624.304740 Iterations: 15 Function evaluations: 30 Formation Energy: 2.560016308964805 Migration Energy: 0.9891322936432516 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.0042764012687257, 2.5637574613137986] [6, 0.9931556720962362, 2.5608225592341114] [7, 0.9891322936432516, 2.560016308964805] [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: [1.0042764012687257, 0.9931556720962362] Fitting Results: (array([0.97787995, 3.29955701]), 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: [0.9931556720962362, 0.9891322936432516] Fitting Results: (array([0.98228938, 2.3471186 ]), 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: [1.0042764012687257, 0.9931556720962362, 0.9891322936432516] Fitting Results: (array([0.97985669, 3.02309843]), array([7.54137502e-07]), 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: [2.5637574613137986, 2.5608225592341114] Fitting Results: (array([2.5567911 , 0.87079512]), 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: [2.5608225592341114, 2.560016308964805] Fitting Results: (array([2.55864505, 0.47034228]), 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: [2.5637574613137986, 2.5608225592341114, 2.560016308964805] Fitting Results: (array([2.55762222, 0.75455808]), array([1.33315147e-07]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.9822893822586476, 0.0024326971262425] Vacancy Formation Energy: [2.558645048664252, 0.0010228277958783671] 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" 0.9822893822586476 "source-unit" "eV" "source-std-uncert-value" 0.0024326971262425 } "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" [ "bcc" ] } "host-a" { "source-value" 2.8780683577060704 "source-unit" "angstrom" } "host-b" { "source-value" 2.8780683577060704 "source-unit" "angstrom" } "host-c" { "source-value" 2.8780683577060704 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } } { "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" 2.558645048664252 "source-unit" "eV" "source-std-uncert-value" 0.0010228277958783671 } "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" [ "bcc" ] } "host-a" { "source-value" 2.8780683577060704 "source-unit" "angstrom" } "host-b" { "source-value" 2.8780683577060704 "source-unit" "angstrom" } "host-c" { "source-value" 2.8780683577060704 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" -7.672566097250235 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8780683577060704 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8780683577060704 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8780683577060704 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cr" ] } } ]