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: Cs Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Cs__MO_187111446479_001 bcc [6.06464439631] 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 22:41:50 -200.656678 0.1036 MDMin: 1 22:41:50 -200.658208 0.1023 MDMin: 2 22:41:51 -200.662651 0.0982 MDMin: 3 22:41:51 -200.669584 0.0918 MDMin: 4 22:41:51 -200.678374 0.0832 MDMin: 5 22:41:52 -200.688275 0.0729 MDMin: 6 22:41:52 -200.698549 0.0618 MDMin: 7 22:41:53 -200.708581 0.0505 MDMin: 8 22:41:53 -200.717951 0.0397 MDMin: 9 22:41:53 -200.726463 0.0304 MDMin: 10 22:41:54 -200.734081 0.0249 MDMin: 11 22:41:54 -200.740846 0.0200 MDMin: 12 22:41:55 -200.746798 0.0172 MDMin: 13 22:41:55 -200.751971 0.0147 MDMin: 14 22:41:55 -200.756389 0.0123 MDMin: 15 22:41:56 -200.760086 0.0102 MDMin: 16 22:41:56 -200.763099 0.0084 MDMin: 17 22:41:56 -200.765471 0.0070 MDMin: 18 22:41:57 -200.767253 0.0060 MDMin: 19 22:41:57 -200.768505 0.0052 MDMin: 20 22:41:58 -200.769306 0.0046 MDMin: 21 22:41:58 -200.769755 0.0046 MDMin: 22 22:41:59 -200.769894 0.0072 MDMin: 23 22:41:59 -200.769949 0.0061 MDMin: 24 22:42:00 -200.769982 0.0052 MDMin: 25 22:42:00 -200.770000 0.0049 MDMin: 26 22:42:00 -200.770016 0.0048 MDMin: 27 22:42:01 -200.770031 0.0048 MDMin: 28 22:42:01 -200.770045 0.0048 MDMin: 29 22:42:02 -200.770058 0.0048 MDMin: 30 22:42:02 -200.770071 0.0048 MDMin: 31 22:42:02 -200.770083 0.0047 MDMin: 32 22:42:03 -200.770095 0.0047 MDMin: 33 22:42:03 -200.770105 0.0047 MDMin: 34 22:42:04 -200.770115 0.0047 MDMin: 35 22:42:04 -200.770125 0.0047 MDMin: 36 22:42:04 -200.770134 0.0046 MDMin: 37 22:42:05 -200.770142 0.0046 MDMin: 38 22:42:05 -200.770149 0.0046 MDMin: 39 22:42:06 -200.770156 0.0046 MDMin: 40 22:42:06 -200.770163 0.0045 MDMin: 41 22:42:07 -200.770169 0.0045 MDMin: 42 22:42:07 -200.770174 0.0044 MDMin: 43 22:42:08 -200.770180 0.0044 MDMin: 44 22:42:08 -200.770184 0.0043 MDMin: 45 22:42:08 -200.770189 0.0042 MDMin: 46 22:42:09 -200.770193 0.0042 MDMin: 47 22:42:09 -200.770197 0.0041 MDMin: 48 22:42:10 -200.770201 0.0040 MDMin: 49 22:42:10 -200.770204 0.0039 MDMin: 50 22:42:11 -200.770208 0.0038 MDMin: 51 22:42:11 -200.770211 0.0037 MDMin: 52 22:42:11 -200.770214 0.0035 MDMin: 53 22:42:12 -200.770217 0.0034 MDMin: 54 22:42:12 -200.770219 0.0032 MDMin: 55 22:42:13 -200.770222 0.0033 MDMin: 56 22:42:13 -200.770223 0.0029 MDMin: 57 22:42:14 -200.770224 0.0029 MDMin: 58 22:42:14 -200.770225 0.0029 MDMin: 59 22:42:14 -200.770225 0.0028 MDMin: 60 22:42:15 -200.770226 0.0028 MDMin: 61 22:42:15 -200.770227 0.0028 MDMin: 62 22:42:16 -200.770228 0.0027 MDMin: 63 22:42:16 -200.770228 0.0027 MDMin: 64 22:42:16 -200.770229 0.0027 MDMin: 65 22:42:17 -200.770230 0.0027 MDMin: 66 22:42:17 -200.770231 0.0027 MDMin: 67 22:42:17 -200.770231 0.0026 MDMin: 68 22:42:18 -200.770232 0.0026 MDMin: 69 22:42:18 -200.770233 0.0026 MDMin: 70 22:42:19 -200.770234 0.0026 MDMin: 71 22:42:19 -200.770235 0.0025 MDMin: 72 22:42:19 -200.770235 0.0025 MDMin: 73 22:42:20 -200.770236 0.0025 MDMin: 74 22:42:21 -200.770237 0.0025 MDMin: 75 22:42:21 -200.770238 0.0024 MDMin: 76 22:42:21 -200.770239 0.0024 MDMin: 77 22:42:22 -200.770240 0.0024 MDMin: 78 22:42:22 -200.770240 0.0023 MDMin: 79 22:42:23 -200.770241 0.0023 MDMin: 80 22:42:23 -200.770242 0.0022 MDMin: 81 22:42:24 -200.770243 0.0022 MDMin: 82 22:42:24 -200.770243 0.0022 MDMin: 83 22:42:25 -200.770244 0.0021 MDMin: 84 22:42:25 -200.770245 0.0021 MDMin: 85 22:42:26 -200.770245 0.0020 MDMin: 86 22:42:26 -200.770246 0.0020 MDMin: 87 22:42:26 -200.770246 0.0021 MDMin: 88 22:42:27 -200.770247 0.0020 MDMin: 89 22:42:27 -200.770247 0.0023 MDMin: 90 22:42:28 -200.770248 0.0022 MDMin: 91 22:42:28 -200.770248 0.0023 MDMin: 92 22:42:29 -200.770248 0.0023 MDMin: 93 22:42:29 -200.770248 0.0023 MDMin: 94 22:42:29 -200.770248 0.0024 MDMin: 95 22:42:30 -200.770249 0.0024 MDMin: 96 22:42:30 -200.770249 0.0024 MDMin: 97 22:42:31 -200.770249 0.0025 MDMin: 98 22:42:31 -200.770249 0.0025 MDMin: 99 22:42:32 -200.770249 0.0026 MDMin: 100 22:42:32 -200.770249 0.0026 MDMin: 101 22:42:32 -200.770249 0.0026 MDMin: 102 22:42:33 -200.770250 0.0027 MDMin: 103 22:42:33 -200.770250 0.0027 MDMin: 104 22:42:34 -200.770250 0.0027 MDMin: 105 22:42:34 -200.770250 0.0027 MDMin: 106 22:42:35 -200.770250 0.0027 MDMin: 107 22:42:35 -200.770250 0.0027 MDMin: 108 22:42:36 -200.770250 0.0027 MDMin: 109 22:42:36 -200.770250 0.0027 MDMin: 110 22:42:36 -200.770250 0.0027 MDMin: 111 22:42:37 -200.770250 0.0026 MDMin: 112 22:42:37 -200.770250 0.0025 MDMin: 113 22:42:38 -200.770250 0.0025 MDMin: 114 22:42:38 -200.770250 0.0024 MDMin: 115 22:42:39 -200.770250 0.0023 MDMin: 116 22:42:39 -200.770250 0.0022 MDMin: 117 22:42:39 -200.770250 0.0020 MDMin: 118 22:42:40 -200.770249 0.0019 MDMin: 119 22:42:40 -200.770249 0.0018 MDMin: 120 22:42:41 -200.770248 0.0016 MDMin: 121 22:42:41 -200.770247 0.0015 MDMin: 122 22:42:42 -200.770249 0.0015 MDMin: 123 22:42:42 -200.770249 0.0015 MDMin: 124 22:42:42 -200.770249 0.0015 MDMin: 125 22:42:43 -200.770249 0.0015 MDMin: 126 22:42:43 -200.770249 0.0015 MDMin: 127 22:42:43 -200.770249 0.0015 MDMin: 128 22:42:44 -200.770248 0.0015 MDMin: 129 22:42:44 -200.770248 0.0015 MDMin: 130 22:42:44 -200.770248 0.0015 MDMin: 131 22:42:45 -200.770248 0.0015 MDMin: 132 22:42:45 -200.770247 0.0015 MDMin: 133 22:42:46 -200.770247 0.0015 MDMin: 134 22:42:46 -200.770247 0.0015 MDMin: 135 22:42:46 -200.770247 0.0016 MDMin: 136 22:42:47 -200.770247 0.0016 MDMin: 137 22:42:47 -200.770246 0.0016 MDMin: 138 22:42:47 -200.770246 0.0016 MDMin: 139 22:42:48 -200.770246 0.0016 MDMin: 140 22:42:48 -200.770246 0.0016 MDMin: 141 22:42:48 -200.770245 0.0016 MDMin: 142 22:42:49 -200.770245 0.0016 MDMin: 143 22:42:49 -200.770245 0.0016 MDMin: 144 22:42:50 -200.770244 0.0016 MDMin: 145 22:42:50 -200.770244 0.0016 MDMin: 146 22:42:50 -200.770243 0.0016 MDMin: 147 22:42:51 -200.770243 0.0016 MDMin: 148 22:42:51 -200.770243 0.0017 MDMin: 149 22:42:51 -200.770242 0.0018 MDMin: 150 22:42:52 -200.770242 0.0019 MDMin: 151 22:42:52 -200.770242 0.0020 MDMin: 152 22:42:52 -200.770241 0.0021 MDMin: 153 22:42:53 -200.770241 0.0022 MDMin: 154 22:42:53 -200.770241 0.0023 MDMin: 155 22:42:54 -200.770240 0.0024 MDMin: 156 22:42:54 -200.770240 0.0025 MDMin: 157 22:42:54 -200.770239 0.0026 MDMin: 158 22:42:55 -200.770239 0.0027 MDMin: 159 22:42:55 -200.770239 0.0028 MDMin: 160 22:42:56 -200.770238 0.0029 MDMin: 161 22:42:56 -200.770238 0.0029 MDMin: 162 22:42:56 -200.770238 0.0030 MDMin: 163 22:42:57 -200.770238 0.0030 MDMin: 164 22:42:57 -200.770238 0.0030 MDMin: 165 22:42:58 -200.770238 0.0031 MDMin: 166 22:42:58 -200.770237 0.0031 MDMin: 167 22:42:59 -200.770237 0.0031 MDMin: 168 22:42:59 -200.770237 0.0031 MDMin: 169 22:42:59 -200.770237 0.0031 MDMin: 170 22:43:00 -200.770237 0.0032 MDMin: 171 22:43:00 -200.770236 0.0032 MDMin: 172 22:43:01 -200.770236 0.0032 MDMin: 173 22:43:01 -200.770236 0.0032 MDMin: 174 22:43:01 -200.770236 0.0031 MDMin: 175 22:43:02 -200.770236 0.0031 MDMin: 176 22:43:02 -200.770235 0.0031 MDMin: 177 22:43:03 -200.770235 0.0031 MDMin: 178 22:43:03 -200.770235 0.0030 MDMin: 179 22:43:03 -200.770235 0.0029 MDMin: 180 22:43:04 -200.770234 0.0029 MDMin: 181 22:43:04 -200.770234 0.0028 MDMin: 182 22:43:05 -200.770234 0.0027 MDMin: 183 22:43:05 -200.770234 0.0026 MDMin: 184 22:43:05 -200.770234 0.0025 MDMin: 185 22:43:06 -200.770233 0.0023 MDMin: 186 22:43:06 -200.770233 0.0022 MDMin: 187 22:43:07 -200.770233 0.0021 MDMin: 188 22:43:07 -200.770232 0.0019 MDMin: 189 22:43:08 -200.770232 0.0018 MDMin: 190 22:43:08 -200.770232 0.0017 MDMin: 191 22:43:09 -200.770232 0.0016 MDMin: 192 22:43:09 -200.770231 0.0015 MDMin: 193 22:43:09 -200.770231 0.0014 MDMin: 194 22:43:10 -200.770231 0.0014 MDMin: 195 22:43:10 -200.770231 0.0013 MDMin: 196 22:43:11 -200.770231 0.0012 MDMin: 197 22:43:11 -200.770230 0.0012 MDMin: 198 22:43:11 -200.770230 0.0011 MDMin: 199 22:43:12 -200.770230 0.0011 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 200.770106 Iterations: 15 Function evaluations: 30 Formation Energy: 0.40544470879 Migration Energy: 0.00552052668579 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:43:18 -347.711120 0.1033 MDMin: 1 22:43:19 -347.712647 0.1019 MDMin: 2 22:43:20 -347.717082 0.0979 MDMin: 3 22:43:21 -347.724001 0.0914 MDMin: 4 22:43:21 -347.732769 0.0828 MDMin: 5 22:43:22 -347.742641 0.0726 MDMin: 6 22:43:23 -347.752878 0.0615 MDMin: 7 22:43:23 -347.762860 0.0501 MDMin: 8 22:43:24 -347.772180 0.0393 MDMin: 9 22:43:25 -347.780625 0.0303 MDMin: 10 22:43:26 -347.788168 0.0247 MDMin: 11 22:43:26 -347.794851 0.0198 MDMin: 12 22:43:27 -347.800706 0.0167 MDMin: 13 22:43:28 -347.805776 0.0142 MDMin: 14 22:43:29 -347.810079 0.0117 MDMin: 15 22:43:29 -347.813660 0.0097 MDMin: 16 22:43:30 -347.816557 0.0079 MDMin: 17 22:43:31 -347.818833 0.0066 MDMin: 18 22:43:32 -347.820549 0.0056 MDMin: 19 22:43:33 -347.821779 0.0049 MDMin: 20 22:43:34 -347.822603 0.0044 MDMin: 21 22:43:34 -347.823009 0.0045 MDMin: 22 22:43:35 -347.821700 0.0077 MDMin: 23 22:43:36 -347.821769 0.0076 MDMin: 24 22:43:37 -347.821964 0.0071 MDMin: 25 22:43:37 -347.822251 0.0064 MDMin: 26 22:43:38 -347.822580 0.0054 MDMin: 27 22:43:39 -347.822892 0.0049 MDMin: 28 22:43:40 -347.823139 0.0047 MDMin: 29 22:43:41 -347.823294 0.0046 MDMin: 30 22:43:42 -347.823367 0.0045 MDMin: 31 22:43:43 -347.823398 0.0044 MDMin: 32 22:43:44 -347.823415 0.0044 MDMin: 33 22:43:45 -347.823431 0.0044 MDMin: 34 22:43:46 -347.823446 0.0044 MDMin: 35 22:43:47 -347.823461 0.0044 MDMin: 36 22:43:48 -347.823476 0.0044 MDMin: 37 22:43:48 -347.823491 0.0044 MDMin: 38 22:43:49 -347.823505 0.0044 MDMin: 39 22:43:50 -347.823519 0.0044 MDMin: 40 22:43:51 -347.823533 0.0044 MDMin: 41 22:43:51 -347.823545 0.0044 MDMin: 42 22:43:52 -347.823558 0.0044 MDMin: 43 22:43:53 -347.823569 0.0044 MDMin: 44 22:43:54 -347.823580 0.0044 MDMin: 45 22:43:54 -347.823590 0.0044 MDMin: 46 22:43:55 -347.823599 0.0044 MDMin: 47 22:43:56 -347.823608 0.0043 MDMin: 48 22:43:57 -347.823616 0.0043 MDMin: 49 22:43:58 -347.823623 0.0043 MDMin: 50 22:43:59 -347.823629 0.0043 MDMin: 51 22:44:00 -347.823635 0.0042 MDMin: 52 22:44:01 -347.823640 0.0042 MDMin: 53 22:44:01 -347.823645 0.0042 MDMin: 54 22:44:02 -347.823649 0.0041 MDMin: 55 22:44:03 -347.823654 0.0041 MDMin: 56 22:44:04 -347.823657 0.0040 MDMin: 57 22:44:04 -347.823660 0.0040 MDMin: 58 22:44:05 -347.823662 0.0039 MDMin: 59 22:44:06 -347.823665 0.0038 MDMin: 60 22:44:07 -347.823667 0.0038 MDMin: 61 22:44:08 -347.823668 0.0037 MDMin: 62 22:44:09 -347.823670 0.0036 MDMin: 63 22:44:10 -347.823671 0.0034 MDMin: 64 22:44:10 -347.823673 0.0034 MDMin: 65 22:44:11 -347.823674 0.0032 MDMin: 66 22:44:12 -347.823674 0.0032 MDMin: 67 22:44:12 -347.823675 0.0030 MDMin: 68 22:44:13 -347.823675 0.0030 MDMin: 69 22:44:14 -347.823676 0.0029 MDMin: 70 22:44:14 -347.823676 0.0029 MDMin: 71 22:44:15 -347.823676 0.0029 MDMin: 72 22:44:16 -347.823676 0.0029 MDMin: 73 22:44:17 -347.823677 0.0029 MDMin: 74 22:44:18 -347.823677 0.0029 MDMin: 75 22:44:19 -347.823677 0.0029 MDMin: 76 22:44:20 -347.823678 0.0028 MDMin: 77 22:44:20 -347.823678 0.0028 MDMin: 78 22:44:21 -347.823678 0.0028 MDMin: 79 22:44:22 -347.823678 0.0028 MDMin: 80 22:44:23 -347.823679 0.0028 MDMin: 81 22:44:23 -347.823679 0.0027 MDMin: 82 22:44:24 -347.823679 0.0027 MDMin: 83 22:44:25 -347.823679 0.0027 MDMin: 84 22:44:25 -347.823680 0.0027 MDMin: 85 22:44:26 -347.823680 0.0026 MDMin: 86 22:44:27 -347.823680 0.0026 MDMin: 87 22:44:28 -347.823680 0.0026 MDMin: 88 22:44:29 -347.823681 0.0025 MDMin: 89 22:44:29 -347.823681 0.0025 MDMin: 90 22:44:30 -347.823681 0.0024 MDMin: 91 22:44:31 -347.823681 0.0024 MDMin: 92 22:44:32 -347.823682 0.0024 MDMin: 93 22:44:32 -347.823682 0.0023 MDMin: 94 22:44:33 -347.823682 0.0022 MDMin: 95 22:44:34 -347.823682 0.0022 MDMin: 96 22:44:34 -347.823682 0.0021 MDMin: 97 22:44:35 -347.823680 0.0021 MDMin: 98 22:44:36 -347.823677 0.0020 MDMin: 99 22:44:36 -347.823680 0.0021 MDMin: 100 22:44:37 -347.823683 0.0021 MDMin: 101 22:44:38 -347.823684 0.0022 MDMin: 102 22:44:38 -347.823684 0.0022 MDMin: 103 22:44:39 -347.823684 0.0023 MDMin: 104 22:44:40 -347.823684 0.0023 MDMin: 105 22:44:40 -347.823684 0.0023 MDMin: 106 22:44:41 -347.823684 0.0024 MDMin: 107 22:44:42 -347.823684 0.0024 MDMin: 108 22:44:42 -347.823684 0.0025 MDMin: 109 22:44:43 -347.823684 0.0025 MDMin: 110 22:44:44 -347.823684 0.0025 MDMin: 111 22:44:45 -347.823684 0.0026 MDMin: 112 22:44:46 -347.823684 0.0026 MDMin: 113 22:44:46 -347.823684 0.0026 MDMin: 114 22:44:47 -347.823685 0.0027 MDMin: 115 22:44:48 -347.823684 0.0027 MDMin: 116 22:44:48 -347.823685 0.0027 MDMin: 117 22:44:49 -347.823685 0.0027 MDMin: 118 22:44:50 -347.823685 0.0027 MDMin: 119 22:44:50 -347.823685 0.0027 MDMin: 120 22:44:51 -347.823685 0.0026 MDMin: 121 22:44:52 -347.823685 0.0026 MDMin: 122 22:44:52 -347.823685 0.0025 MDMin: 123 22:44:53 -347.823684 0.0025 MDMin: 124 22:44:54 -347.823684 0.0024 MDMin: 125 22:44:55 -347.823684 0.0023 MDMin: 126 22:44:55 -347.823683 0.0021 MDMin: 127 22:44:56 -347.823682 0.0021 MDMin: 128 22:44:57 -347.823682 0.0019 MDMin: 129 22:44:58 -347.823684 0.0019 MDMin: 130 22:44:58 -347.823684 0.0018 MDMin: 131 22:44:59 -347.823684 0.0018 MDMin: 132 22:45:00 -347.823684 0.0017 MDMin: 133 22:45:00 -347.823684 0.0016 MDMin: 134 22:45:01 -347.823684 0.0016 MDMin: 135 22:45:02 -347.823684 0.0016 MDMin: 136 22:45:03 -347.823684 0.0016 MDMin: 137 22:45:03 -347.823684 0.0016 MDMin: 138 22:45:04 -347.823684 0.0016 MDMin: 139 22:45:05 -347.823683 0.0016 MDMin: 140 22:45:06 -347.823683 0.0016 MDMin: 141 22:45:06 -347.823683 0.0016 MDMin: 142 22:45:07 -347.823683 0.0016 MDMin: 143 22:45:07 -347.823683 0.0016 MDMin: 144 22:45:08 -347.823683 0.0016 MDMin: 145 22:45:09 -347.823682 0.0016 MDMin: 146 22:45:09 -347.823682 0.0016 MDMin: 147 22:45:10 -347.823682 0.0016 MDMin: 148 22:45:10 -347.823682 0.0016 MDMin: 149 22:45:11 -347.823681 0.0016 MDMin: 150 22:45:12 -347.823681 0.0016 MDMin: 151 22:45:12 -347.823681 0.0016 MDMin: 152 22:45:13 -347.823681 0.0016 MDMin: 153 22:45:14 -347.823680 0.0016 MDMin: 154 22:45:14 -347.823680 0.0016 MDMin: 155 22:45:15 -347.823679 0.0016 MDMin: 156 22:45:16 -347.823679 0.0016 MDMin: 157 22:45:16 -347.823679 0.0016 MDMin: 158 22:45:17 -347.823678 0.0016 MDMin: 159 22:45:18 -347.823678 0.0017 MDMin: 160 22:45:18 -347.823677 0.0018 MDMin: 161 22:45:19 -347.823677 0.0018 MDMin: 162 22:45:19 -347.823678 0.0019 MDMin: 163 22:45:20 -347.823677 0.0019 MDMin: 164 22:45:21 -347.823677 0.0020 MDMin: 165 22:45:21 -347.823677 0.0020 MDMin: 166 22:45:22 -347.823677 0.0021 MDMin: 167 22:45:23 -347.823677 0.0021 MDMin: 168 22:45:23 -347.823677 0.0022 MDMin: 169 22:45:24 -347.823676 0.0023 MDMin: 170 22:45:24 -347.823676 0.0023 MDMin: 171 22:45:25 -347.823676 0.0024 MDMin: 172 22:45:25 -347.823676 0.0025 MDMin: 173 22:45:26 -347.823676 0.0025 MDMin: 174 22:45:27 -347.823675 0.0026 MDMin: 175 22:45:27 -347.823675 0.0027 MDMin: 176 22:45:28 -347.823675 0.0028 MDMin: 177 22:45:29 -347.823675 0.0028 MDMin: 178 22:45:29 -347.823675 0.0029 MDMin: 179 22:45:30 -347.823674 0.0030 MDMin: 180 22:45:31 -347.823674 0.0030 MDMin: 181 22:45:31 -347.823674 0.0031 MDMin: 182 22:45:32 -347.823674 0.0031 MDMin: 183 22:45:33 -347.823674 0.0032 MDMin: 184 22:45:33 -347.823673 0.0032 MDMin: 185 22:45:34 -347.823673 0.0033 MDMin: 186 22:45:35 -347.823673 0.0033 MDMin: 187 22:45:36 -347.823673 0.0033 MDMin: 188 22:45:36 -347.823673 0.0033 MDMin: 189 22:45:37 -347.823672 0.0033 MDMin: 190 22:45:38 -347.823672 0.0033 MDMin: 191 22:45:39 -347.823672 0.0032 MDMin: 192 22:45:40 -347.823672 0.0032 MDMin: 193 22:45:41 -347.823672 0.0031 MDMin: 194 22:45:42 -347.823672 0.0030 MDMin: 195 22:45:43 -347.823671 0.0030 MDMin: 196 22:45:44 -347.823671 0.0029 MDMin: 197 22:45:44 -347.823671 0.0028 MDMin: 198 22:45:45 -347.823671 0.0027 MDMin: 199 22:45:46 -347.823671 0.0027 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 347.823553 Iterations: 15 Function evaluations: 30 Formation Energy: 0.40063973785 Migration Energy: 0.00489052334189 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:46:00 -552.934454 0.1032 MDMin: 1 22:46:02 -552.935977 0.1018 MDMin: 2 22:46:03 -552.940401 0.0978 MDMin: 3 22:46:04 -552.947303 0.0913 MDMin: 4 22:46:05 -552.956047 0.0827 MDMin: 5 22:46:07 -552.965891 0.0725 MDMin: 6 22:46:08 -552.976097 0.0613 MDMin: 7 22:46:09 -552.986048 0.0501 MDMin: 8 22:46:10 -552.995322 0.0391 MDMin: 9 22:46:12 -553.003740 0.0303 MDMin: 10 22:46:13 -553.011259 0.0247 MDMin: 11 22:46:14 -553.017917 0.0198 MDMin: 12 22:46:15 -553.023752 0.0167 MDMin: 13 22:46:16 -553.028814 0.0142 MDMin: 14 22:46:17 -553.033119 0.0117 MDMin: 15 22:46:19 -553.036703 0.0096 MDMin: 16 22:46:20 -553.039612 0.0079 MDMin: 17 22:46:21 -553.041905 0.0065 MDMin: 18 22:46:22 -553.043650 0.0056 MDMin: 19 22:46:23 -553.044921 0.0049 MDMin: 20 22:46:25 -553.045806 0.0044 MDMin: 21 22:46:26 -553.046385 0.0043 MDMin: 22 22:46:27 -553.046618 0.0048 MDMin: 23 22:46:29 -553.046725 0.0043 MDMin: 24 22:46:30 -553.046776 0.0043 MDMin: 25 22:46:31 -553.046811 0.0043 MDMin: 26 22:46:32 -553.046844 0.0043 MDMin: 27 22:46:34 -553.046876 0.0043 MDMin: 28 22:46:35 -553.046906 0.0043 MDMin: 29 22:46:36 -553.046935 0.0043 MDMin: 30 22:46:37 -553.046962 0.0043 MDMin: 31 22:46:38 -553.046988 0.0043 MDMin: 32 22:46:39 -553.047012 0.0043 MDMin: 33 22:46:41 -553.047035 0.0042 MDMin: 34 22:46:42 -553.047056 0.0042 MDMin: 35 22:46:43 -553.047075 0.0042 MDMin: 36 22:46:44 -553.047093 0.0042 MDMin: 37 22:46:46 -553.047109 0.0042 MDMin: 38 22:46:47 -553.047124 0.0042 MDMin: 39 22:46:48 -553.047137 0.0041 MDMin: 40 22:46:50 -553.047149 0.0041 MDMin: 41 22:46:51 -553.047160 0.0041 MDMin: 42 22:46:52 -553.047170 0.0040 MDMin: 43 22:46:53 -553.047179 0.0040 MDMin: 44 22:46:54 -553.047187 0.0039 MDMin: 45 22:46:55 -553.047194 0.0038 MDMin: 46 22:46:56 -553.047200 0.0038 MDMin: 47 22:46:57 -553.047205 0.0037 MDMin: 48 22:46:59 -553.047208 0.0036 MDMin: 49 22:47:00 -553.047206 0.0034 MDMin: 50 22:47:01 -553.047191 0.0035 MDMin: 51 22:47:02 -553.047211 0.0033 MDMin: 52 22:47:03 -553.047222 0.0033 MDMin: 53 22:47:04 -553.047223 0.0032 MDMin: 54 22:47:05 -553.047224 0.0032 MDMin: 55 22:47:06 -553.047226 0.0031 MDMin: 56 22:47:08 -553.047227 0.0031 MDMin: 57 22:47:09 -553.047228 0.0030 MDMin: 58 22:47:10 -553.047229 0.0030 MDMin: 59 22:47:12 -553.047230 0.0030 MDMin: 60 22:47:13 -553.047231 0.0029 MDMin: 61 22:47:14 -553.047232 0.0029 MDMin: 62 22:47:15 -553.047233 0.0029 MDMin: 63 22:47:17 -553.047235 0.0029 MDMin: 64 22:47:18 -553.047235 0.0029 MDMin: 65 22:47:19 -553.047237 0.0028 MDMin: 66 22:47:20 -553.047237 0.0028 MDMin: 67 22:47:21 -553.047239 0.0028 MDMin: 68 22:47:22 -553.047240 0.0028 MDMin: 69 22:47:23 -553.047241 0.0027 MDMin: 70 22:47:25 -553.047242 0.0027 MDMin: 71 22:47:26 -553.047242 0.0027 MDMin: 72 22:47:27 -553.047244 0.0026 MDMin: 73 22:47:28 -553.047244 0.0026 MDMin: 74 22:47:29 -553.047245 0.0026 MDMin: 75 22:47:30 -553.047246 0.0025 MDMin: 76 22:47:31 -553.047247 0.0025 MDMin: 77 22:47:32 -553.047247 0.0024 MDMin: 78 22:47:33 -553.047248 0.0023 MDMin: 79 22:47:34 -553.047249 0.0023 MDMin: 80 22:47:34 -553.047249 0.0022 MDMin: 81 22:47:35 -553.047250 0.0022 MDMin: 82 22:47:36 -553.047250 0.0021 MDMin: 83 22:47:37 -553.047251 0.0021 MDMin: 84 22:47:38 -553.047251 0.0021 MDMin: 85 22:47:39 -553.047252 0.0021 MDMin: 86 22:47:40 -553.047252 0.0022 MDMin: 87 22:47:41 -553.047252 0.0022 MDMin: 88 22:47:43 -553.047252 0.0022 MDMin: 89 22:47:44 -553.047253 0.0023 MDMin: 90 22:47:45 -553.047253 0.0023 MDMin: 91 22:47:46 -553.047253 0.0024 MDMin: 92 22:47:47 -553.047253 0.0024 MDMin: 93 22:47:49 -553.047253 0.0024 MDMin: 94 22:47:50 -553.047254 0.0025 MDMin: 95 22:47:51 -553.047254 0.0025 MDMin: 96 22:47:52 -553.047254 0.0026 MDMin: 97 22:47:53 -553.047254 0.0026 MDMin: 98 22:47:55 -553.047255 0.0026 MDMin: 99 22:47:56 -553.047254 0.0026 MDMin: 100 22:47:57 -553.047255 0.0027 MDMin: 101 22:47:58 -553.047255 0.0027 MDMin: 102 22:48:00 -553.047255 0.0027 MDMin: 103 22:48:01 -553.047255 0.0027 MDMin: 104 22:48:03 -553.047255 0.0026 MDMin: 105 22:48:04 -553.047256 0.0026 MDMin: 106 22:48:05 -553.047256 0.0026 MDMin: 107 22:48:06 -553.047256 0.0025 MDMin: 108 22:48:07 -553.047256 0.0024 MDMin: 109 22:48:08 -553.047256 0.0023 MDMin: 110 22:48:10 -553.047256 0.0022 MDMin: 111 22:48:11 -553.047256 0.0021 MDMin: 112 22:48:12 -553.047255 0.0020 MDMin: 113 22:48:13 -553.047255 0.0018 MDMin: 114 22:48:14 -553.047254 0.0017 MDMin: 115 22:48:15 -553.047256 0.0017 MDMin: 116 22:48:16 -553.047256 0.0016 MDMin: 117 22:48:17 -553.047256 0.0016 MDMin: 118 22:48:19 -553.047256 0.0016 MDMin: 119 22:48:21 -553.047256 0.0016 MDMin: 120 22:48:22 -553.047256 0.0016 MDMin: 121 22:48:23 -553.047256 0.0016 MDMin: 122 22:48:24 -553.047256 0.0016 MDMin: 123 22:48:25 -553.047256 0.0016 MDMin: 124 22:48:27 -553.047256 0.0016 MDMin: 125 22:48:28 -553.047256 0.0016 MDMin: 126 22:48:29 -553.047255 0.0016 MDMin: 127 22:48:30 -553.047256 0.0016 MDMin: 128 22:48:32 -553.047255 0.0016 MDMin: 129 22:48:33 -553.047255 0.0016 MDMin: 130 22:48:34 -553.047255 0.0016 MDMin: 131 22:48:35 -553.047255 0.0016 MDMin: 132 22:48:37 -553.047254 0.0016 MDMin: 133 22:48:38 -553.047255 0.0016 MDMin: 134 22:48:39 -553.047254 0.0016 MDMin: 135 22:48:41 -553.047254 0.0016 MDMin: 136 22:48:42 -553.047254 0.0016 MDMin: 137 22:48:43 -553.047254 0.0016 MDMin: 138 22:48:44 -553.047253 0.0016 MDMin: 139 22:48:45 -553.047253 0.0016 MDMin: 140 22:48:47 -553.047253 0.0016 MDMin: 141 22:48:48 -553.047253 0.0016 MDMin: 142 22:48:49 -553.047252 0.0016 MDMin: 143 22:48:50 -553.047252 0.0017 MDMin: 144 22:48:51 -553.047252 0.0017 MDMin: 145 22:48:53 -553.047252 0.0018 MDMin: 146 22:48:54 -553.047251 0.0019 MDMin: 147 22:48:55 -553.047251 0.0020 MDMin: 148 22:48:56 -553.047250 0.0021 MDMin: 149 22:48:57 -553.047250 0.0021 MDMin: 150 22:48:58 -553.047250 0.0022 MDMin: 151 22:48:59 -553.047250 0.0023 MDMin: 152 22:49:01 -553.047250 0.0023 MDMin: 153 22:49:02 -553.047250 0.0024 MDMin: 154 22:49:03 -553.047250 0.0025 MDMin: 155 22:49:04 -553.047250 0.0025 MDMin: 156 22:49:05 -553.047250 0.0026 MDMin: 157 22:49:06 -553.047249 0.0027 MDMin: 158 22:49:08 -553.047249 0.0027 MDMin: 159 22:49:09 -553.047249 0.0028 MDMin: 160 22:49:10 -553.047249 0.0029 MDMin: 161 22:49:11 -553.047249 0.0029 MDMin: 162 22:49:12 -553.047249 0.0030 MDMin: 163 22:49:13 -553.047248 0.0030 MDMin: 164 22:49:14 -553.047248 0.0031 MDMin: 165 22:49:15 -553.047248 0.0031 MDMin: 166 22:49:16 -553.047248 0.0032 MDMin: 167 22:49:17 -553.047248 0.0032 MDMin: 168 22:49:18 -553.047248 0.0033 MDMin: 169 22:49:19 -553.047247 0.0033 MDMin: 170 22:49:20 -553.047248 0.0033 MDMin: 171 22:49:21 -553.047247 0.0033 MDMin: 172 22:49:23 -553.047247 0.0033 MDMin: 173 22:49:24 -553.047247 0.0033 MDMin: 174 22:49:26 -553.047247 0.0032 MDMin: 175 22:49:27 -553.047246 0.0032 MDMin: 176 22:49:28 -553.047247 0.0031 MDMin: 177 22:49:29 -553.047246 0.0031 MDMin: 178 22:49:30 -553.047246 0.0030 MDMin: 179 22:49:31 -553.047246 0.0028 MDMin: 180 22:49:33 -553.047246 0.0027 MDMin: 181 22:49:34 -553.047245 0.0026 MDMin: 182 22:49:35 -553.047245 0.0025 MDMin: 183 22:49:36 -553.047245 0.0023 MDMin: 184 22:49:38 -553.047245 0.0022 MDMin: 185 22:49:39 -553.047245 0.0021 MDMin: 186 22:49:40 -553.047245 0.0020 MDMin: 187 22:49:41 -553.047245 0.0019 MDMin: 188 22:49:43 -553.047244 0.0018 MDMin: 189 22:49:44 -553.047244 0.0017 MDMin: 190 22:49:45 -553.047244 0.0016 MDMin: 191 22:49:46 -553.047244 0.0015 MDMin: 192 22:49:47 -553.047244 0.0014 MDMin: 193 22:49:48 -553.047244 0.0012 MDMin: 194 22:49:49 -553.047243 0.0012 MDMin: 195 22:49:51 -553.047243 0.0011 MDMin: 196 22:49:52 -553.047243 0.0011 MDMin: 197 22:49:53 -553.047243 0.0010 MDMin: 198 22:49:55 -553.047242 0.0010 MDMin: 199 22:49:56 -553.047242 0.0010 Optimization terminated successfully. Current function value: 553.047134 Iterations: 15 Function evaluations: 30 Formation Energy: 0.39837838564 Migration Energy: 0.0044228771103 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.0055205266857853985, 0.4054447087902133] [6, 0.004890523341885, 0.40063973785044027] [7, 0.00442287711030076, 0.3983783856401715] [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: [0.0055205266857853985, 0.004890523341885] Fitting Results: (array([0.00402513, 0.18692407]), 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: [0.004890523341885, 0.00442287711030076] Fitting Results: (array([0.00362751, 0.27281082]), 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: [0.0055205266857853985, 0.004890523341885, 0.00442287711030076] Fitting Results: (array([0.00384688, 0.2118539 ]), array([6.13238029e-09]), 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: [0.4054447087902133, 0.40063973785044027] Fitting Results: (array([0.3940395 , 1.42565072]), 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: [0.40063973785044027, 0.3983783856401715] Fitting Results: (array([0.39453231, 1.31920522]), 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: [0.4054447087902133, 0.40063973785044027, 0.3983783856401715] Fitting Results: (array([0.39426043, 1.39475342]), array([9.41957626e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.0036275102912283505, 0.0007424529609132147] Vacancy Formation Energy: [0.3945323062904229, 0.0005705714037952199] FIRE Uncertainty: 0.00050162992892 [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" 0.0036275102912283505 "source-unit" "eV" "source-std-uncert-value" 0.0007424529609132147 } "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" 6.06464439631 "source-unit" "angstrom" } "host-b" { "source-value" 6.06464439631 "source-unit" "angstrom" } "host-c" { "source-value" 6.06464439631 "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" [ "Cs" ] } } { "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" 0.3945323062904229 "source-unit" "eV" "source-std-uncert-value" 0.0005705714037952199 } "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" 6.06464439631 "source-unit" "angstrom" } "host-b" { "source-value" 6.06464439631 "source-unit" "angstrom" } "host-c" { "source-value" 6.06464439631 "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" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" -1.615912220344595 "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" 6.06464439631 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.06464439631 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.06464439631 "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" [ "Cs" ] } } ]