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: Rb Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Rb__MO_147245690895_001 bcc [5.64478157461] 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 22:51:08 -216.442244 0.1157 MDMin: 1 22:51:08 -216.444159 0.1138 MDMin: 2 22:51:09 -216.449680 0.1084 MDMin: 3 22:51:10 -216.458176 0.0998 MDMin: 4 22:51:11 -216.468724 0.0885 MDMin: 5 22:51:11 -216.480280 0.0752 MDMin: 6 22:51:12 -216.491886 0.0614 MDMin: 7 22:51:12 -216.502828 0.0475 MDMin: 8 22:51:13 -216.512730 0.0357 MDMin: 9 22:51:14 -216.521492 0.0285 MDMin: 10 22:51:14 -216.529180 0.0224 MDMin: 11 22:51:15 -216.535846 0.0188 MDMin: 12 22:51:16 -216.541555 0.0158 MDMin: 13 22:51:17 -216.546325 0.0128 MDMin: 14 22:51:18 -216.550225 0.0105 MDMin: 15 22:51:19 -216.553290 0.0085 MDMin: 16 22:51:19 -216.555596 0.0070 MDMin: 17 22:51:20 -216.557212 0.0060 MDMin: 18 22:51:20 -216.558240 0.0051 MDMin: 19 22:51:21 -216.558724 0.0055 MDMin: 20 22:51:22 -216.558033 0.0077 MDMin: 21 22:51:23 -216.558079 0.0075 MDMin: 22 22:51:23 -216.558210 0.0070 MDMin: 23 22:51:24 -216.558400 0.0067 MDMin: 24 22:51:24 -216.558612 0.0065 MDMin: 25 22:51:25 -216.558806 0.0063 MDMin: 26 22:51:26 -216.558949 0.0061 MDMin: 27 22:51:26 -216.559029 0.0058 MDMin: 28 22:51:27 -216.559065 0.0057 MDMin: 29 22:51:28 -216.559083 0.0056 MDMin: 30 22:51:28 -216.559100 0.0055 MDMin: 31 22:51:29 -216.559116 0.0055 MDMin: 32 22:51:29 -216.559131 0.0055 MDMin: 33 22:51:30 -216.559147 0.0055 MDMin: 34 22:51:30 -216.559162 0.0055 MDMin: 35 22:51:31 -216.559176 0.0056 MDMin: 36 22:51:32 -216.559190 0.0055 MDMin: 37 22:51:33 -216.559203 0.0055 MDMin: 38 22:51:33 -216.559216 0.0055 MDMin: 39 22:51:34 -216.559228 0.0054 MDMin: 40 22:51:35 -216.559239 0.0054 MDMin: 41 22:51:36 -216.559250 0.0054 MDMin: 42 22:51:37 -216.559259 0.0054 MDMin: 43 22:51:37 -216.559269 0.0054 MDMin: 44 22:51:38 -216.559277 0.0054 MDMin: 45 22:51:38 -216.559285 0.0053 MDMin: 46 22:51:39 -216.559292 0.0053 MDMin: 47 22:51:39 -216.559299 0.0052 MDMin: 48 22:51:40 -216.559305 0.0052 MDMin: 49 22:51:40 -216.559311 0.0051 MDMin: 50 22:51:41 -216.559316 0.0050 MDMin: 51 22:51:41 -216.559321 0.0050 MDMin: 52 22:51:42 -216.559326 0.0049 MDMin: 53 22:51:43 -216.559330 0.0048 MDMin: 54 22:51:44 -216.559334 0.0047 MDMin: 55 22:51:44 -216.559338 0.0046 MDMin: 56 22:51:45 -216.559341 0.0045 MDMin: 57 22:51:45 -216.559345 0.0044 MDMin: 58 22:51:46 -216.559348 0.0042 MDMin: 59 22:51:47 -216.559350 0.0042 MDMin: 60 22:51:48 -216.559352 0.0038 MDMin: 61 22:51:48 -216.559354 0.0039 MDMin: 62 22:51:49 -216.559354 0.0038 MDMin: 63 22:51:49 -216.559355 0.0037 MDMin: 64 22:51:50 -216.559356 0.0037 MDMin: 65 22:51:51 -216.559357 0.0036 MDMin: 66 22:51:51 -216.559358 0.0035 MDMin: 67 22:51:52 -216.559359 0.0034 MDMin: 68 22:51:52 -216.559360 0.0033 MDMin: 69 22:51:53 -216.559361 0.0032 MDMin: 70 22:51:54 -216.559362 0.0032 MDMin: 71 22:51:54 -216.559363 0.0031 MDMin: 72 22:51:55 -216.559364 0.0031 MDMin: 73 22:51:56 -216.559365 0.0031 MDMin: 74 22:51:56 -216.559366 0.0030 MDMin: 75 22:51:57 -216.559367 0.0030 MDMin: 76 22:51:58 -216.559368 0.0030 MDMin: 77 22:51:59 -216.559369 0.0029 MDMin: 78 22:51:59 -216.559369 0.0029 MDMin: 79 22:52:00 -216.559371 0.0029 MDMin: 80 22:52:00 -216.559371 0.0029 MDMin: 81 22:52:01 -216.559373 0.0028 MDMin: 82 22:52:02 -216.559373 0.0028 MDMin: 83 22:52:02 -216.559374 0.0027 MDMin: 84 22:52:03 -216.559375 0.0027 MDMin: 85 22:52:03 -216.559376 0.0026 MDMin: 86 22:52:04 -216.559375 0.0027 MDMin: 87 22:52:05 -216.559374 0.0026 MDMin: 88 22:52:05 -216.559378 0.0026 MDMin: 89 22:52:06 -216.559379 0.0025 MDMin: 90 22:52:06 -216.559379 0.0025 MDMin: 91 22:52:07 -216.559380 0.0024 MDMin: 92 22:52:08 -216.559380 0.0024 MDMin: 93 22:52:08 -216.559380 0.0024 MDMin: 94 22:52:09 -216.559381 0.0023 MDMin: 95 22:52:10 -216.559381 0.0023 MDMin: 96 22:52:10 -216.559381 0.0024 MDMin: 97 22:52:11 -216.559382 0.0025 MDMin: 98 22:52:12 -216.559382 0.0025 MDMin: 99 22:52:12 -216.559383 0.0026 MDMin: 100 22:52:13 -216.559383 0.0027 MDMin: 101 22:52:13 -216.559383 0.0027 MDMin: 102 22:52:14 -216.559383 0.0028 MDMin: 103 22:52:15 -216.559384 0.0029 MDMin: 104 22:52:15 -216.559384 0.0030 MDMin: 105 22:52:16 -216.559384 0.0030 MDMin: 106 22:52:17 -216.559384 0.0031 MDMin: 107 22:52:17 -216.559385 0.0032 MDMin: 108 22:52:18 -216.559385 0.0032 MDMin: 109 22:52:19 -216.559385 0.0033 MDMin: 110 22:52:19 -216.559385 0.0033 MDMin: 111 22:52:20 -216.559386 0.0033 MDMin: 112 22:52:20 -216.559385 0.0033 MDMin: 113 22:52:21 -216.559385 0.0033 MDMin: 114 22:52:22 -216.559384 0.0032 MDMin: 115 22:52:22 -216.559383 0.0032 MDMin: 116 22:52:23 -216.559385 0.0031 MDMin: 117 22:52:23 -216.559387 0.0031 MDMin: 118 22:52:24 -216.559387 0.0030 MDMin: 119 22:52:25 -216.559387 0.0029 MDMin: 120 22:52:25 -216.559387 0.0029 MDMin: 121 22:52:26 -216.559387 0.0028 MDMin: 122 22:52:26 -216.559387 0.0027 MDMin: 123 22:52:27 -216.559387 0.0026 MDMin: 124 22:52:27 -216.559387 0.0025 MDMin: 125 22:52:28 -216.559387 0.0024 MDMin: 126 22:52:28 -216.559387 0.0023 MDMin: 127 22:52:29 -216.559387 0.0022 MDMin: 128 22:52:30 -216.559387 0.0020 MDMin: 129 22:52:30 -216.559386 0.0019 MDMin: 130 22:52:31 -216.559387 0.0018 MDMin: 131 22:52:31 -216.559386 0.0017 MDMin: 132 22:52:32 -216.559386 0.0018 MDMin: 133 22:52:32 -216.559386 0.0018 MDMin: 134 22:52:33 -216.559386 0.0018 MDMin: 135 22:52:34 -216.559386 0.0018 MDMin: 136 22:52:34 -216.559386 0.0018 MDMin: 137 22:52:35 -216.559385 0.0018 MDMin: 138 22:52:35 -216.559385 0.0018 MDMin: 139 22:52:36 -216.559385 0.0018 MDMin: 140 22:52:36 -216.559385 0.0019 MDMin: 141 22:52:37 -216.559384 0.0019 MDMin: 142 22:52:37 -216.559384 0.0019 MDMin: 143 22:52:38 -216.559384 0.0019 MDMin: 144 22:52:39 -216.559384 0.0019 MDMin: 145 22:52:39 -216.559384 0.0019 MDMin: 146 22:52:40 -216.559384 0.0019 MDMin: 147 22:52:40 -216.559384 0.0019 MDMin: 148 22:52:41 -216.559383 0.0019 MDMin: 149 22:52:41 -216.559383 0.0019 MDMin: 150 22:52:42 -216.559383 0.0019 MDMin: 151 22:52:42 -216.559383 0.0019 MDMin: 152 22:52:43 -216.559382 0.0019 MDMin: 153 22:52:44 -216.559382 0.0018 MDMin: 154 22:52:44 -216.559382 0.0019 MDMin: 155 22:52:45 -216.559382 0.0020 MDMin: 156 22:52:45 -216.559381 0.0021 MDMin: 157 22:52:46 -216.559381 0.0022 MDMin: 158 22:52:47 -216.559381 0.0023 MDMin: 159 22:52:47 -216.559381 0.0024 MDMin: 160 22:52:48 -216.559380 0.0025 MDMin: 161 22:52:49 -216.559380 0.0026 MDMin: 162 22:52:49 -216.559379 0.0027 MDMin: 163 22:52:50 -216.559379 0.0028 MDMin: 164 22:52:51 -216.559379 0.0029 MDMin: 165 22:52:51 -216.559379 0.0030 MDMin: 166 22:52:52 -216.559378 0.0032 MDMin: 167 22:52:52 -216.559378 0.0033 MDMin: 168 22:52:53 -216.559377 0.0034 MDMin: 169 22:52:53 -216.559377 0.0034 MDMin: 170 22:52:54 -216.559377 0.0035 MDMin: 171 22:52:55 -216.559377 0.0036 MDMin: 172 22:52:55 -216.559376 0.0037 MDMin: 173 22:52:56 -216.559376 0.0037 MDMin: 174 22:52:57 -216.559376 0.0037 MDMin: 175 22:52:57 -216.559376 0.0037 MDMin: 176 22:52:58 -216.559376 0.0037 MDMin: 177 22:52:58 -216.559375 0.0037 MDMin: 178 22:52:59 -216.559375 0.0037 MDMin: 179 22:53:00 -216.559375 0.0037 MDMin: 180 22:53:00 -216.559375 0.0037 MDMin: 181 22:53:01 -216.559375 0.0037 MDMin: 182 22:53:01 -216.559375 0.0037 MDMin: 183 22:53:02 -216.559374 0.0036 MDMin: 184 22:53:02 -216.559374 0.0036 MDMin: 185 22:53:03 -216.559374 0.0035 MDMin: 186 22:53:04 -216.559374 0.0034 MDMin: 187 22:53:04 -216.559373 0.0034 MDMin: 188 22:53:05 -216.559373 0.0033 MDMin: 189 22:53:05 -216.559373 0.0032 MDMin: 190 22:53:06 -216.559373 0.0030 MDMin: 191 22:53:07 -216.559372 0.0029 MDMin: 192 22:53:07 -216.559372 0.0027 MDMin: 193 22:53:08 -216.559372 0.0026 MDMin: 194 22:53:09 -216.559372 0.0024 MDMin: 195 22:53:09 -216.559371 0.0023 MDMin: 196 22:53:10 -216.559371 0.0022 MDMin: 197 22:53:11 -216.559371 0.0021 MDMin: 198 22:53:11 -216.559371 0.0020 MDMin: 199 22:53:12 -216.559371 0.0019 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 216.559242 Iterations: 15 Function evaluations: 30 Formation Energy: 0.423914929564 Migration Energy: 0.00432544420778 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:53:25 -375.048892 0.1156 MDMin: 1 22:53:26 -375.050811 0.1138 MDMin: 2 22:53:27 -375.056347 0.1084 MDMin: 3 22:53:28 -375.064865 0.0997 MDMin: 4 22:53:29 -375.075436 0.0883 MDMin: 5 22:53:30 -375.087010 0.0751 MDMin: 6 22:53:31 -375.098628 0.0612 MDMin: 7 22:53:32 -375.109569 0.0475 MDMin: 8 22:53:33 -375.119450 0.0356 MDMin: 9 22:53:33 -375.128195 0.0286 MDMin: 10 22:53:34 -375.135840 0.0225 MDMin: 11 22:53:35 -375.142476 0.0185 MDMin: 12 22:53:36 -375.148132 0.0154 MDMin: 13 22:53:37 -375.152860 0.0125 MDMin: 14 22:53:38 -375.156702 0.0101 MDMin: 15 22:53:39 -375.159735 0.0082 MDMin: 16 22:53:39 -375.162034 0.0068 MDMin: 17 22:53:40 -375.163690 0.0057 MDMin: 18 22:53:41 -375.164801 0.0051 MDMin: 19 22:53:42 -375.165416 0.0053 MDMin: 20 22:53:43 -375.165064 0.0061 MDMin: 21 22:53:44 -375.165098 0.0061 MDMin: 22 22:53:45 -375.165192 0.0060 MDMin: 23 22:53:46 -375.165329 0.0059 MDMin: 24 22:53:47 -375.165482 0.0057 MDMin: 25 22:53:48 -375.165622 0.0056 MDMin: 26 22:53:49 -375.165727 0.0054 MDMin: 27 22:53:50 -375.165789 0.0053 MDMin: 28 22:53:50 -375.165824 0.0052 MDMin: 29 22:53:51 -375.165850 0.0051 MDMin: 30 22:53:53 -375.165874 0.0051 MDMin: 31 22:53:54 -375.165897 0.0051 MDMin: 32 22:53:55 -375.165921 0.0051 MDMin: 33 22:53:57 -375.165944 0.0051 MDMin: 34 22:53:58 -375.165967 0.0051 MDMin: 35 22:53:59 -375.165988 0.0051 MDMin: 36 22:54:00 -375.166010 0.0050 MDMin: 37 22:54:01 -375.166030 0.0050 MDMin: 38 22:54:03 -375.166049 0.0050 MDMin: 39 22:54:04 -375.166066 0.0050 MDMin: 40 22:54:05 -375.166083 0.0050 MDMin: 41 22:54:06 -375.166098 0.0051 MDMin: 42 22:54:07 -375.166113 0.0051 MDMin: 43 22:54:07 -375.166126 0.0051 MDMin: 44 22:54:08 -375.166137 0.0050 MDMin: 45 22:54:09 -375.166148 0.0050 MDMin: 46 22:54:10 -375.166157 0.0050 MDMin: 47 22:54:11 -375.166166 0.0050 MDMin: 48 22:54:12 -375.166173 0.0049 MDMin: 49 22:54:13 -375.166180 0.0050 MDMin: 50 22:54:14 -375.166185 0.0048 MDMin: 51 22:54:15 -375.166190 0.0048 MDMin: 52 22:54:16 -375.166194 0.0047 MDMin: 53 22:54:17 -375.166198 0.0047 MDMin: 54 22:54:18 -375.166201 0.0046 MDMin: 55 22:54:19 -375.166204 0.0045 MDMin: 56 22:54:20 -375.166206 0.0044 MDMin: 57 22:54:21 -375.166207 0.0043 MDMin: 58 22:54:22 -375.166203 0.0041 MDMin: 59 22:54:23 -375.166186 0.0042 MDMin: 60 22:54:24 -375.166204 0.0039 MDMin: 61 22:54:25 -375.166213 0.0039 MDMin: 62 22:54:26 -375.166213 0.0038 MDMin: 63 22:54:27 -375.166214 0.0038 MDMin: 64 22:54:28 -375.166214 0.0037 MDMin: 65 22:54:29 -375.166214 0.0037 MDMin: 66 22:54:30 -375.166215 0.0036 MDMin: 67 22:54:31 -375.166215 0.0035 MDMin: 68 22:54:32 -375.166215 0.0034 MDMin: 69 22:54:33 -375.166216 0.0034 MDMin: 70 22:54:33 -375.166216 0.0034 MDMin: 71 22:54:34 -375.166217 0.0033 MDMin: 72 22:54:35 -375.166217 0.0033 MDMin: 73 22:54:36 -375.166217 0.0033 MDMin: 74 22:54:37 -375.166218 0.0033 MDMin: 75 22:54:38 -375.166218 0.0032 MDMin: 76 22:54:39 -375.166218 0.0032 MDMin: 77 22:54:40 -375.166219 0.0032 MDMin: 78 22:54:41 -375.166219 0.0031 MDMin: 79 22:54:42 -375.166219 0.0031 MDMin: 80 22:54:43 -375.166220 0.0031 MDMin: 81 22:54:44 -375.166220 0.0030 MDMin: 82 22:54:45 -375.166220 0.0030 MDMin: 83 22:54:46 -375.166221 0.0030 MDMin: 84 22:54:47 -375.166221 0.0029 MDMin: 85 22:54:48 -375.166221 0.0029 MDMin: 86 22:54:49 -375.166220 0.0028 MDMin: 87 22:54:50 -375.166216 0.0027 MDMin: 88 22:54:51 -375.166215 0.0027 MDMin: 89 22:54:52 -375.166222 0.0026 MDMin: 90 22:54:52 -375.166223 0.0026 MDMin: 91 22:54:53 -375.166223 0.0026 MDMin: 92 22:54:54 -375.166223 0.0025 MDMin: 93 22:54:55 -375.166223 0.0025 MDMin: 94 22:54:56 -375.166223 0.0024 MDMin: 95 22:54:57 -375.166223 0.0024 MDMin: 96 22:54:58 -375.166224 0.0025 MDMin: 97 22:54:59 -375.166224 0.0025 MDMin: 98 22:55:00 -375.166224 0.0026 MDMin: 99 22:55:01 -375.166224 0.0027 MDMin: 100 22:55:02 -375.166224 0.0027 MDMin: 101 22:55:03 -375.166224 0.0028 MDMin: 102 22:55:04 -375.166224 0.0029 MDMin: 103 22:55:05 -375.166224 0.0029 MDMin: 104 22:55:05 -375.166225 0.0030 MDMin: 105 22:55:06 -375.166225 0.0030 MDMin: 106 22:55:07 -375.166225 0.0031 MDMin: 107 22:55:08 -375.166225 0.0032 MDMin: 108 22:55:09 -375.166225 0.0032 MDMin: 109 22:55:10 -375.166225 0.0032 MDMin: 110 22:55:11 -375.166225 0.0034 MDMin: 111 22:55:12 -375.166225 0.0033 MDMin: 112 22:55:13 -375.166225 0.0033 MDMin: 113 22:55:13 -375.166225 0.0032 MDMin: 114 22:55:14 -375.166224 0.0031 MDMin: 115 22:55:15 -375.166220 0.0031 MDMin: 116 22:55:16 -375.166222 0.0030 MDMin: 117 22:55:17 -375.166225 0.0029 MDMin: 118 22:55:18 -375.166226 0.0029 MDMin: 119 22:55:19 -375.166226 0.0028 MDMin: 120 22:55:20 -375.166226 0.0028 MDMin: 121 22:55:20 -375.166226 0.0027 MDMin: 122 22:55:21 -375.166226 0.0026 MDMin: 123 22:55:22 -375.166226 0.0025 MDMin: 124 22:55:23 -375.166226 0.0025 MDMin: 125 22:55:24 -375.166226 0.0024 MDMin: 126 22:55:25 -375.166226 0.0023 MDMin: 127 22:55:26 -375.166226 0.0022 MDMin: 128 22:55:27 -375.166226 0.0021 MDMin: 129 22:55:28 -375.166225 0.0020 MDMin: 130 22:55:29 -375.166226 0.0018 MDMin: 131 22:55:29 -375.166225 0.0018 MDMin: 132 22:55:30 -375.166225 0.0018 MDMin: 133 22:55:31 -375.166225 0.0018 MDMin: 134 22:55:32 -375.166225 0.0019 MDMin: 135 22:55:33 -375.166225 0.0019 MDMin: 136 22:55:34 -375.166225 0.0019 MDMin: 137 22:55:35 -375.166225 0.0019 MDMin: 138 22:55:36 -375.166225 0.0019 MDMin: 139 22:55:37 -375.166224 0.0019 MDMin: 140 22:55:37 -375.166224 0.0019 MDMin: 141 22:55:38 -375.166224 0.0019 MDMin: 142 22:55:39 -375.166223 0.0019 MDMin: 143 22:55:40 -375.166222 0.0019 MDMin: 144 22:55:41 -375.166222 0.0019 MDMin: 145 22:55:42 -375.166222 0.0019 MDMin: 146 22:55:43 -375.166223 0.0019 MDMin: 147 22:55:43 -375.166223 0.0019 MDMin: 148 22:55:44 -375.166223 0.0019 MDMin: 149 22:55:45 -375.166223 0.0019 MDMin: 150 22:55:46 -375.166223 0.0019 MDMin: 151 22:55:47 -375.166222 0.0019 MDMin: 152 22:55:48 -375.166222 0.0018 MDMin: 153 22:55:49 -375.166222 0.0018 MDMin: 154 22:55:50 -375.166222 0.0018 MDMin: 155 22:55:51 -375.166221 0.0018 MDMin: 156 22:55:51 -375.166221 0.0019 MDMin: 157 22:55:52 -375.166221 0.0020 MDMin: 158 22:55:53 -375.166221 0.0020 MDMin: 159 22:55:54 -375.166221 0.0021 MDMin: 160 22:55:55 -375.166221 0.0022 MDMin: 161 22:55:56 -375.166220 0.0023 MDMin: 162 22:55:57 -375.166220 0.0024 MDMin: 163 22:55:58 -375.166220 0.0025 MDMin: 164 22:55:59 -375.166220 0.0026 MDMin: 165 22:56:00 -375.166219 0.0027 MDMin: 166 22:56:01 -375.166219 0.0028 MDMin: 167 22:56:02 -375.166219 0.0029 MDMin: 168 22:56:03 -375.166219 0.0030 MDMin: 169 22:56:03 -375.166218 0.0031 MDMin: 170 22:56:04 -375.166218 0.0032 MDMin: 171 22:56:05 -375.166218 0.0033 MDMin: 172 22:56:06 -375.166218 0.0034 MDMin: 173 22:56:07 -375.166217 0.0035 MDMin: 174 22:56:08 -375.166217 0.0036 MDMin: 175 22:56:08 -375.166216 0.0036 MDMin: 176 22:56:09 -375.166217 0.0036 MDMin: 177 22:56:10 -375.166217 0.0037 MDMin: 178 22:56:12 -375.166217 0.0037 MDMin: 179 22:56:13 -375.166216 0.0038 MDMin: 180 22:56:13 -375.166216 0.0038 MDMin: 181 22:56:14 -375.166216 0.0038 MDMin: 182 22:56:15 -375.166216 0.0038 MDMin: 183 22:56:16 -375.166216 0.0038 MDMin: 184 22:56:17 -375.166216 0.0039 MDMin: 185 22:56:18 -375.166216 0.0038 MDMin: 186 22:56:18 -375.166216 0.0038 MDMin: 187 22:56:19 -375.166215 0.0037 MDMin: 188 22:56:20 -375.166215 0.0037 MDMin: 189 22:56:21 -375.166215 0.0036 MDMin: 190 22:56:22 -375.166215 0.0036 MDMin: 191 22:56:23 -375.166215 0.0035 MDMin: 192 22:56:24 -375.166215 0.0034 MDMin: 193 22:56:24 -375.166214 0.0033 MDMin: 194 22:56:26 -375.166214 0.0031 MDMin: 195 22:56:26 -375.166214 0.0030 MDMin: 196 22:56:27 -375.166214 0.0028 MDMin: 197 22:56:28 -375.166213 0.0027 MDMin: 198 22:56:29 -375.166213 0.0025 MDMin: 199 22:56:30 -375.166213 0.0023 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 375.166099 Iterations: 15 Function evaluations: 30 Formation Energy: 0.419092005575 Migration Energy: 0.00358384316382 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:56:46 -596.396179 0.1152 MDMin: 1 22:56:47 -596.398092 0.1134 MDMin: 2 22:56:49 -596.403610 0.1080 MDMin: 3 22:56:51 -596.412100 0.0993 MDMin: 4 22:56:52 -596.422638 0.0880 MDMin: 5 22:56:53 -596.434182 0.0748 MDMin: 6 22:56:55 -596.445771 0.0607 MDMin: 7 22:56:56 -596.456688 0.0473 MDMin: 8 22:56:58 -596.466544 0.0359 MDMin: 9 22:56:59 -596.475271 0.0289 MDMin: 10 22:57:01 -596.482904 0.0227 MDMin: 11 22:57:02 -596.489521 0.0185 MDMin: 12 22:57:04 -596.495169 0.0153 MDMin: 13 22:57:05 -596.499878 0.0124 MDMin: 14 22:57:06 -596.503710 0.0100 MDMin: 15 22:57:08 -596.506728 0.0081 MDMin: 16 22:57:09 -596.509020 0.0067 MDMin: 17 22:57:10 -596.510678 0.0057 MDMin: 18 22:57:12 -596.511815 0.0051 MDMin: 19 22:57:13 -596.512470 0.0050 MDMin: 20 22:57:14 -596.511930 0.0068 MDMin: 21 22:57:16 -596.511977 0.0066 MDMin: 22 22:57:17 -596.512108 0.0062 MDMin: 23 22:57:18 -596.512299 0.0055 MDMin: 24 22:57:20 -596.512510 0.0051 MDMin: 25 22:57:21 -596.512703 0.0049 MDMin: 26 22:57:23 -596.512844 0.0049 MDMin: 27 22:57:24 -596.512926 0.0049 MDMin: 28 22:57:25 -596.512970 0.0049 MDMin: 29 22:57:26 -596.513001 0.0049 MDMin: 30 22:57:28 -596.513031 0.0049 MDMin: 31 22:57:29 -596.513060 0.0049 MDMin: 32 22:57:31 -596.513090 0.0049 MDMin: 33 22:57:32 -596.513120 0.0049 MDMin: 34 22:57:34 -596.513149 0.0049 MDMin: 35 22:57:35 -596.513177 0.0049 MDMin: 36 22:57:37 -596.513205 0.0049 MDMin: 37 22:57:38 -596.513232 0.0049 MDMin: 38 22:57:40 -596.513258 0.0049 MDMin: 39 22:57:41 -596.513283 0.0049 MDMin: 40 22:57:43 -596.513306 0.0049 MDMin: 41 22:57:44 -596.513329 0.0049 MDMin: 42 22:57:46 -596.513350 0.0049 MDMin: 43 22:57:47 -596.513369 0.0049 MDMin: 44 22:57:48 -596.513388 0.0050 MDMin: 45 22:57:50 -596.513405 0.0049 MDMin: 46 22:57:51 -596.513420 0.0049 MDMin: 47 22:57:53 -596.513435 0.0048 MDMin: 48 22:57:54 -596.513448 0.0048 MDMin: 49 22:57:55 -596.513459 0.0047 MDMin: 50 22:57:56 -596.513471 0.0048 MDMin: 51 22:57:58 -596.513480 0.0047 MDMin: 52 22:58:00 -596.513489 0.0047 MDMin: 53 22:58:01 -596.513497 0.0045 MDMin: 54 22:58:03 -596.513504 0.0046 MDMin: 55 22:58:04 -596.513511 0.0044 MDMin: 56 22:58:05 -596.513517 0.0044 MDMin: 57 22:58:07 -596.513521 0.0040 MDMin: 58 22:58:08 -596.513525 0.0045 MDMin: 59 22:58:09 -596.513527 0.0035 MDMin: 60 22:58:10 -596.513530 0.0041 MDMin: 61 22:58:12 -596.513532 0.0038 MDMin: 62 22:58:13 -596.513533 0.0038 MDMin: 63 22:58:14 -596.513534 0.0037 MDMin: 64 22:58:15 -596.513536 0.0037 MDMin: 65 22:58:16 -596.513537 0.0036 MDMin: 66 22:58:18 -596.513538 0.0035 MDMin: 67 22:58:19 -596.513540 0.0034 MDMin: 68 22:58:20 -596.513541 0.0034 MDMin: 69 22:58:22 -596.513542 0.0034 MDMin: 70 22:58:23 -596.513543 0.0034 MDMin: 71 22:58:24 -596.513545 0.0034 MDMin: 72 22:58:26 -596.513546 0.0033 MDMin: 73 22:58:27 -596.513547 0.0033 MDMin: 74 22:58:29 -596.513548 0.0033 MDMin: 75 22:58:31 -596.513549 0.0033 MDMin: 76 22:58:32 -596.513550 0.0032 MDMin: 77 22:58:34 -596.513551 0.0032 MDMin: 78 22:58:35 -596.513553 0.0032 MDMin: 79 22:58:36 -596.513553 0.0031 MDMin: 80 22:58:38 -596.513555 0.0031 MDMin: 81 22:58:40 -596.513556 0.0031 MDMin: 82 22:58:41 -596.513557 0.0030 MDMin: 83 22:58:42 -596.513558 0.0030 MDMin: 84 22:58:44 -596.513558 0.0029 MDMin: 85 22:58:45 -596.513559 0.0028 MDMin: 86 22:58:47 -596.513559 0.0028 MDMin: 87 22:58:48 -596.513560 0.0027 MDMin: 88 22:58:50 -596.513561 0.0027 MDMin: 89 22:58:51 -596.513561 0.0026 MDMin: 90 22:58:52 -596.513562 0.0026 MDMin: 91 22:58:54 -596.513562 0.0026 MDMin: 92 22:58:55 -596.513563 0.0025 MDMin: 93 22:58:57 -596.513563 0.0025 MDMin: 94 22:58:58 -596.513563 0.0025 MDMin: 95 22:59:00 -596.513563 0.0025 MDMin: 96 22:59:01 -596.513564 0.0026 MDMin: 97 22:59:02 -596.513564 0.0027 MDMin: 98 22:59:04 -596.513565 0.0027 MDMin: 99 22:59:06 -596.513565 0.0028 MDMin: 100 22:59:07 -596.513565 0.0028 MDMin: 101 22:59:09 -596.513566 0.0029 MDMin: 102 22:59:10 -596.513566 0.0030 MDMin: 103 22:59:12 -596.513566 0.0030 MDMin: 104 22:59:13 -596.513566 0.0031 MDMin: 105 22:59:14 -596.513567 0.0031 MDMin: 106 22:59:16 -596.513567 0.0032 MDMin: 107 22:59:17 -596.513568 0.0033 MDMin: 108 22:59:19 -596.513567 0.0032 MDMin: 109 22:59:20 -596.513568 0.0032 MDMin: 110 22:59:21 -596.513568 0.0032 MDMin: 111 22:59:23 -596.513569 0.0032 MDMin: 112 22:59:24 -596.513568 0.0031 MDMin: 113 22:59:26 -596.513567 0.0030 MDMin: 114 22:59:27 -596.513567 0.0029 MDMin: 115 22:59:29 -596.513569 0.0029 MDMin: 116 22:59:30 -596.513570 0.0028 MDMin: 117 22:59:32 -596.513570 0.0028 MDMin: 118 22:59:33 -596.513570 0.0027 MDMin: 119 22:59:35 -596.513570 0.0026 MDMin: 120 22:59:36 -596.513570 0.0026 MDMin: 121 22:59:38 -596.513570 0.0025 MDMin: 122 22:59:39 -596.513570 0.0024 MDMin: 123 22:59:40 -596.513570 0.0023 MDMin: 124 22:59:41 -596.513570 0.0022 MDMin: 125 22:59:43 -596.513570 0.0021 MDMin: 126 22:59:44 -596.513570 0.0020 MDMin: 127 22:59:45 -596.513570 0.0019 MDMin: 128 22:59:47 -596.513570 0.0019 MDMin: 129 22:59:48 -596.513570 0.0019 MDMin: 130 22:59:49 -596.513570 0.0019 MDMin: 131 22:59:51 -596.513570 0.0019 MDMin: 132 22:59:52 -596.513570 0.0019 MDMin: 133 22:59:53 -596.513570 0.0019 MDMin: 134 22:59:55 -596.513570 0.0019 MDMin: 135 22:59:56 -596.513570 0.0019 MDMin: 136 22:59:58 -596.513570 0.0019 MDMin: 137 22:59:59 -596.513569 0.0019 MDMin: 138 23:00:00 -596.513570 0.0019 MDMin: 139 23:00:01 -596.513569 0.0019 MDMin: 140 23:00:03 -596.513569 0.0019 MDMin: 141 23:00:04 -596.513568 0.0019 MDMin: 142 23:00:05 -596.513568 0.0019 MDMin: 143 23:00:07 -596.513568 0.0019 MDMin: 144 23:00:08 -596.513569 0.0019 MDMin: 145 23:00:09 -596.513569 0.0019 MDMin: 146 23:00:11 -596.513569 0.0019 MDMin: 147 23:00:12 -596.513569 0.0019 MDMin: 148 23:00:13 -596.513568 0.0019 MDMin: 149 23:00:15 -596.513568 0.0018 MDMin: 150 23:00:16 -596.513568 0.0018 MDMin: 151 23:00:17 -596.513568 0.0018 MDMin: 152 23:00:18 -596.513568 0.0019 MDMin: 153 23:00:19 -596.513568 0.0020 MDMin: 154 23:00:21 -596.513567 0.0020 MDMin: 155 23:00:22 -596.513567 0.0021 MDMin: 156 23:00:24 -596.513567 0.0022 MDMin: 157 23:00:25 -596.513567 0.0023 MDMin: 158 23:00:26 -596.513566 0.0024 MDMin: 159 23:00:28 -596.513567 0.0025 MDMin: 160 23:00:29 -596.513566 0.0026 MDMin: 161 23:00:31 -596.513566 0.0027 MDMin: 162 23:00:32 -596.513566 0.0028 MDMin: 163 23:00:34 -596.513566 0.0029 MDMin: 164 23:00:35 -596.513565 0.0030 MDMin: 165 23:00:38 -596.513565 0.0031 MDMin: 166 23:00:40 -596.513565 0.0032 MDMin: 167 23:00:42 -596.513565 0.0033 MDMin: 168 23:00:45 -596.513564 0.0034 MDMin: 169 23:00:47 -596.513565 0.0035 MDMin: 170 23:00:49 -596.513564 0.0035 MDMin: 171 23:00:51 -596.513564 0.0036 MDMin: 172 23:00:54 -596.513564 0.0037 MDMin: 173 23:00:56 -596.513564 0.0037 MDMin: 174 23:00:57 -596.513564 0.0037 MDMin: 175 23:00:59 -596.513564 0.0037 MDMin: 176 23:01:01 -596.513564 0.0037 MDMin: 177 23:01:03 -596.513563 0.0038 MDMin: 178 23:01:05 -596.513563 0.0038 MDMin: 179 23:01:06 -596.513563 0.0038 MDMin: 180 23:01:08 -596.513563 0.0038 MDMin: 181 23:01:09 -596.513563 0.0038 MDMin: 182 23:01:11 -596.513563 0.0038 MDMin: 183 23:01:12 -596.513562 0.0038 MDMin: 184 23:01:14 -596.513563 0.0037 MDMin: 185 23:01:15 -596.513562 0.0036 MDMin: 186 23:01:17 -596.513562 0.0035 MDMin: 187 23:01:18 -596.513562 0.0034 MDMin: 188 23:01:20 -596.513562 0.0033 MDMin: 189 23:01:21 -596.513562 0.0033 MDMin: 190 23:01:23 -596.513562 0.0031 MDMin: 191 23:01:25 -596.513561 0.0030 MDMin: 192 23:01:26 -596.513561 0.0028 MDMin: 193 23:01:27 -596.513561 0.0026 MDMin: 194 23:01:28 -596.513561 0.0024 MDMin: 195 23:01:30 -596.513560 0.0022 MDMin: 196 23:01:32 -596.513561 0.0020 MDMin: 197 23:01:34 -596.513560 0.0019 MDMin: 198 23:01:35 -596.513560 0.0017 MDMin: 199 23:01:37 -596.513560 0.0017 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 596.513453 Iterations: 15 Function evaluations: 30 Formation Energy: 0.416837339645 Migration Energy: 0.00314538345367 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.004325444207779583, 0.4239149295638356] [6, 0.0035838431638239854, 0.4190920055750098] [7, 0.003145383453670547, 0.4168373396452125] [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: [0.004325444207779583, 0.0035838431638239854] Fitting Results: (array([0.00256516, 0.22003547]), 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: [0.0035838431638239854, 0.003145383453670547] Fitting Results: (array([0.00239966, 0.25578428]), 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: [0.004325444207779583, 0.0035838431638239854, 0.003145383453670547] Fitting Results: (array([0.00249097, 0.23041206]), array([1.06242848e-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: [0.4239149295638356, 0.4190920055750098] Fitting Results: (array([0.41246711, 1.43097745]), 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: [0.4190920055750098, 0.4168373396452125] Fitting Results: (array([0.41300263, 1.31530464]), 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: [0.4239149295638356, 0.4190920055750098, 0.4168373396452125] Fitting Results: (array([0.41270718, 1.3974018 ]), array([1.11234443e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.00239965670254344, 0.00016963179433613016] Vacancy Formation Energy: [0.4130026322370534, 0.0003122690820390345] FIRE Uncertainty: 0.000101103469547 [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" 0.00239965670254344 "source-unit" "eV" "source-std-uncert-value" 0.00016963179433613016 } "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" 5.64478157461 "source-unit" "angstrom" } "host-b" { "source-value" 5.64478157461 "source-unit" "angstrom" } "host-c" { "source-value" 5.64478157461 "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" [ "Rb" ] } } { "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" 0.4130026322370534 "source-unit" "eV" "source-std-uncert-value" 0.0003122690820390345 } "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" 5.64478157461 "source-unit" "angstrom" } "host-b" { "source-value" 5.64478157461 "source-unit" "angstrom" } "host-c" { "source-value" 5.64478157461 "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" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" -1.7428713438497474 "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" 5.64478157461 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.64478157461 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.64478157461 "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" [ "Rb" ] } } ]