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: W EAM_Dynamo_SetyawanGaoKurtz_2018_ReW__MO_680820064987_000 bcc [3.143073618412018] 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 12:07:18 -2209.924346 2.6085 MDMin: 1 12:07:18 -2210.334968 0.8608 MDMin: 2 12:07:19 -2210.555556 1.0719 MDMin: 3 12:07:20 -2210.578475 1.5230 MDMin: 4 12:07:20 -2210.586243 0.4846 MDMin: 5 12:07:21 -2210.591871 1.4208 MDMin: 6 12:07:22 -2210.592817 0.6591 MDMin: 7 12:07:23 -2210.593346 0.3781 MDMin: 8 12:07:24 -2210.593860 0.2865 MDMin: 9 12:07:24 -2210.594280 0.2711 MDMin: 10 12:07:25 -2210.594605 0.2241 MDMin: 11 12:07:26 -2210.594871 0.1751 MDMin: 12 12:07:27 -2210.595114 0.1661 MDMin: 13 12:07:28 -2210.595323 0.1708 MDMin: 14 12:07:29 -2210.595482 0.1513 MDMin: 15 12:07:30 -2210.595606 0.1065 MDMin: 16 12:07:31 -2210.595723 0.0990 MDMin: 17 12:07:32 -2210.595834 0.1116 MDMin: 18 12:07:33 -2210.595918 0.1089 MDMin: 19 12:07:34 -2210.595979 0.0714 MDMin: 20 12:07:34 -2210.596036 0.0609 MDMin: 21 12:07:36 -2210.596097 0.0745 MDMin: 22 12:07:37 -2210.596143 0.0822 MDMin: 23 12:07:38 -2210.596175 0.0525 MDMin: 24 12:07:39 -2210.596202 0.0380 MDMin: 25 12:07:40 -2210.596236 0.0490 MDMin: 26 12:07:41 -2210.596263 0.0630 MDMin: 27 12:07:42 -2210.596280 0.0431 MDMin: 28 12:07:43 -2210.596293 0.0227 MDMin: 29 12:07:43 -2210.596311 0.0300 MDMin: 30 12:07:44 -2210.596327 0.0488 MDMin: 31 12:07:45 -2210.596336 0.0374 MDMin: 32 12:07:45 -2210.596343 0.0139 MDMin: 33 12:07:46 -2210.596353 0.0187 MDMin: 34 12:07:47 -2210.596363 0.0383 MDMin: 35 12:07:48 -2210.596367 0.0325 MDMin: 36 12:07:49 -2210.596371 0.0112 MDMin: 37 12:07:49 -2210.596375 0.0116 MDMin: 38 12:07:50 -2210.596380 0.0247 MDMin: 39 12:07:51 -2210.596383 0.0272 MDMin: 40 12:07:52 -2210.596385 0.0099 MDMin: 41 12:07:53 -2210.596387 0.0103 MDMin: 42 12:07:54 -2210.596389 0.0129 MDMin: 43 12:07:54 -2210.596391 0.0174 MDMin: 44 12:07:55 -2210.596392 0.0143 MDMin: 45 12:07:56 -2210.596393 0.0070 MDMin: 46 12:07:56 -2210.596394 0.0089 MDMin: 47 12:07:57 -2210.596395 0.0144 MDMin: 48 12:07:58 -2210.596395 0.0135 MDMin: 49 12:07:59 -2210.596395 0.0065 MDMin: 50 12:07:59 -2210.596396 0.0070 MDMin: 51 12:08:00 -2210.596396 0.0117 MDMin: 52 12:08:01 -2210.596397 0.0131 MDMin: 53 12:08:01 -2210.596397 0.0064 MDMin: 54 12:08:02 -2210.596397 0.0068 MDMin: 55 12:08:03 -2210.596397 0.0089 MDMin: 56 12:08:04 -2210.596397 0.0129 MDMin: 57 12:08:05 -2210.596397 0.0087 MDMin: 58 12:08:06 -2210.596397 0.0066 MDMin: 59 12:08:07 -2210.596397 0.0067 MDMin: 60 12:08:08 -2210.596397 0.0128 MDMin: 61 12:08:10 -2210.596397 0.0118 MDMin: 62 12:08:11 -2210.596397 0.0064 MDMin: 63 12:08:13 -2210.596397 0.0060 MDMin: 64 12:08:14 -2210.596397 0.0122 MDMin: 65 12:08:14 -2210.596397 0.0148 MDMin: 66 12:08:15 -2210.596397 0.0080 MDMin: 67 12:08:17 -2210.596397 0.0063 MDMin: 68 12:08:18 -2210.596397 0.0118 MDMin: 69 12:08:18 -2210.596397 0.0193 MDMin: 70 12:08:20 -2210.596397 0.0160 MDMin: 71 12:08:21 -2210.596397 0.0096 MDMin: 72 12:08:22 -2210.596397 0.0096 MDMin: 73 12:08:22 -2210.596396 0.0090 MDMin: 74 12:08:23 -2210.596396 0.0097 MDMin: 75 12:08:24 -2210.596396 0.0085 MDMin: 76 12:08:24 -2210.596396 0.0097 MDMin: 77 12:08:25 -2210.596396 0.0083 MDMin: 78 12:08:26 -2210.596396 0.0092 MDMin: 79 12:08:27 -2210.596396 0.0082 MDMin: 80 12:08:28 -2210.596396 0.0088 MDMin: 81 12:08:29 -2210.596395 0.0242 MDMin: 82 12:08:30 -2210.596395 0.0215 MDMin: 83 12:08:30 -2210.596395 0.0180 MDMin: 84 12:08:32 -2210.596395 0.0114 MDMin: 85 12:08:33 -2210.596395 0.0081 MDMin: 86 12:08:34 -2210.596395 0.0087 MDMin: 87 12:08:34 -2210.596395 0.0084 MDMin: 88 12:08:34 -2210.596395 0.0081 MDMin: 89 12:08:35 -2210.596394 0.0231 MDMin: 90 12:08:36 -2210.596394 0.0203 MDMin: 91 12:08:37 -2210.596394 0.0197 MDMin: 92 12:08:38 -2210.596394 0.0207 MDMin: 93 12:08:39 -2210.596394 0.0133 MDMin: 94 12:08:39 -2210.596394 0.0184 MDMin: 95 12:08:40 -2210.596394 0.0131 MDMin: 96 12:08:41 -2210.596394 0.0104 MDMin: 97 12:08:41 -2210.596393 0.0100 MDMin: 98 12:08:42 -2210.596393 0.0108 MDMin: 99 12:08:43 -2210.596393 0.0104 MDMin: 100 12:08:44 -2210.596393 0.0101 MDMin: 101 12:08:45 -2210.596393 0.0227 MDMin: 102 12:08:46 -2210.596393 0.0194 MDMin: 103 12:08:46 -2210.596392 0.0214 MDMin: 104 12:08:47 -2210.596392 0.0250 MDMin: 105 12:08:48 -2210.596392 0.0160 MDMin: 106 12:08:48 -2210.596392 0.0119 MDMin: 107 12:08:49 -2210.596392 0.0117 MDMin: 108 12:08:50 -2210.596392 0.0210 MDMin: 109 12:08:51 -2210.596391 0.0172 MDMin: 110 12:08:51 -2210.596391 0.0221 MDMin: 111 12:08:51 -2210.596391 0.0145 MDMin: 112 12:08:52 -2210.596391 0.0131 MDMin: 113 12:08:53 -2210.596391 0.0137 MDMin: 114 12:08:54 -2210.596391 0.0135 MDMin: 115 12:08:55 -2210.596390 0.0133 MDMin: 116 12:08:55 -2210.596390 0.0238 MDMin: 117 12:08:56 -2210.596390 0.0198 MDMin: 118 12:08:57 -2210.596390 0.0228 MDMin: 119 12:08:57 -2210.596390 0.0285 MDMin: 120 12:08:58 -2210.596389 0.0180 MDMin: 121 12:08:59 -2210.596389 0.0183 MDMin: 122 12:09:00 -2210.596389 0.0156 MDMin: 123 12:09:01 -2210.596389 0.0216 MDMin: 124 12:09:01 -2210.596389 0.0170 MDMin: 125 12:09:03 -2210.596389 0.0240 MDMin: 126 12:09:04 -2210.596388 0.0336 MDMin: 127 12:09:06 -2210.596388 0.0215 MDMin: 128 12:09:07 -2210.596388 0.0169 MDMin: 129 12:09:08 -2210.596388 0.0175 MDMin: 130 12:09:09 -2210.596388 0.0172 MDMin: 131 12:09:09 -2210.596387 0.0181 MDMin: 132 12:09:10 -2210.596387 0.0177 MDMin: 133 12:09:11 -2210.596387 0.0185 MDMin: 134 12:09:11 -2210.596387 0.0182 MDMin: 135 12:09:12 -2210.596387 0.0190 MDMin: 136 12:09:14 -2210.596387 0.0187 MDMin: 137 12:09:14 -2210.596386 0.0195 MDMin: 138 12:09:15 -2210.596386 0.0192 MDMin: 139 12:09:15 -2210.596386 0.0200 MDMin: 140 12:09:16 -2210.596386 0.0197 MDMin: 141 12:09:18 -2210.596386 0.0205 MDMin: 142 12:09:19 -2210.596385 0.0201 MDMin: 143 12:09:20 -2210.596385 0.0209 MDMin: 144 12:09:20 -2210.596385 0.0206 MDMin: 145 12:09:21 -2210.596385 0.0204 MDMin: 146 12:09:21 -2210.596384 0.0250 MDMin: 147 12:09:21 -2210.596384 0.0221 MDMin: 148 12:09:22 -2210.596384 0.0255 MDMin: 149 12:09:22 -2210.596384 0.0345 MDMin: 150 12:09:23 -2210.596383 0.0359 MDMin: 151 12:09:24 -2210.596383 0.0230 MDMin: 152 12:09:25 -2210.596383 0.0224 MDMin: 153 12:09:26 -2210.596383 0.0259 MDMin: 154 12:09:27 -2210.596383 0.0236 MDMin: 155 12:09:28 -2210.596383 0.0237 MDMin: 156 12:09:28 -2210.596382 0.0234 MDMin: 157 12:09:29 -2210.596382 0.0248 MDMin: 158 12:09:30 -2210.596382 0.0239 MDMin: 159 12:09:30 -2210.596382 0.0250 MDMin: 160 12:09:31 -2210.596382 0.0248 MDMin: 161 12:09:32 -2210.596381 0.0254 MDMin: 162 12:09:32 -2210.596381 0.0251 MDMin: 163 12:09:33 -2210.596381 0.0261 MDMin: 164 12:09:34 -2210.596381 0.0371 MDMin: 165 12:09:35 -2210.596380 0.0254 MDMin: 166 12:09:36 -2210.596380 0.0267 MDMin: 167 12:09:37 -2210.596380 0.0265 MDMin: 168 12:09:38 -2210.596380 0.0268 MDMin: 169 12:09:38 -2210.596380 0.0264 MDMin: 170 12:09:39 -2210.596380 0.0275 MDMin: 171 12:09:39 -2210.596379 0.0267 MDMin: 172 12:09:40 -2210.596379 0.0277 MDMin: 173 12:09:41 -2210.596379 0.0270 MDMin: 174 12:09:42 -2210.596379 0.0281 MDMin: 175 12:09:43 -2210.596379 0.0274 MDMin: 176 12:09:44 -2210.596379 0.0284 MDMin: 177 12:09:45 -2210.596378 0.0277 MDMin: 178 12:09:46 -2210.596378 0.0287 MDMin: 179 12:09:47 -2210.596378 0.0280 MDMin: 180 12:09:48 -2210.596378 0.0289 MDMin: 181 12:09:49 -2210.596378 0.0283 MDMin: 182 12:09:50 -2210.596378 0.0292 MDMin: 183 12:09:51 -2210.596378 0.0286 MDMin: 184 12:09:52 -2210.596377 0.0294 MDMin: 185 12:09:53 -2210.596377 0.0288 MDMin: 186 12:09:53 -2210.596377 0.0296 MDMin: 187 12:09:54 -2210.596377 0.0290 MDMin: 188 12:09:55 -2210.596377 0.0298 MDMin: 189 12:09:55 -2210.596377 0.0292 MDMin: 190 12:09:56 -2210.596377 0.0300 MDMin: 191 12:09:57 -2210.596377 0.0294 MDMin: 192 12:09:58 -2210.596377 0.0301 MDMin: 193 12:09:58 -2210.596376 0.0296 MDMin: 194 12:09:59 -2210.596376 0.0290 MDMin: 195 12:10:00 -2210.596376 0.0314 MDMin: 196 12:10:01 -2210.596376 0.0309 MDMin: 197 12:10:01 -2210.596376 0.0302 MDMin: 198 12:10:02 -2210.596376 0.0404 MDMin: 199 12:10:02 -2210.596376 0.0303 MDMin: 200 12:10:03 -2210.596376 0.0302 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2210.596166 Iterations: 15 Function evaluations: 30 Formation Energy: 3.816902952359669 Migration Energy: 1.8463143521366874 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:10:06 -3829.841618 2.6082 MDMin: 1 12:10:07 -3830.252064 0.8609 MDMin: 2 12:10:07 -3830.472623 1.0693 MDMin: 3 12:10:08 -3830.495749 1.5313 MDMin: 4 12:10:08 -3830.503263 0.4848 MDMin: 5 12:10:09 -3830.508810 1.4119 MDMin: 6 12:10:10 -3830.509749 0.6549 MDMin: 7 12:10:11 -3830.510280 0.3832 MDMin: 8 12:10:11 -3830.510790 0.2804 MDMin: 9 12:10:12 -3830.511221 0.2678 MDMin: 10 12:10:12 -3830.511564 0.2306 MDMin: 11 12:10:13 -3830.511846 0.1856 MDMin: 12 12:10:13 -3830.512098 0.1676 MDMin: 13 12:10:14 -3830.512324 0.1698 MDMin: 14 12:10:15 -3830.512507 0.1587 MDMin: 15 12:10:15 -3830.512653 0.1222 MDMin: 16 12:10:16 -3830.512787 0.1072 MDMin: 17 12:10:17 -3830.512915 0.1137 MDMin: 18 12:10:18 -3830.513023 0.1168 MDMin: 19 12:10:19 -3830.513107 0.0898 MDMin: 20 12:10:20 -3830.513181 0.0732 MDMin: 21 12:10:21 -3830.513258 0.0792 MDMin: 22 12:10:23 -3830.513325 0.0897 MDMin: 23 12:10:24 -3830.513376 0.0712 MDMin: 24 12:10:25 -3830.513418 0.0522 MDMin: 25 12:10:27 -3830.513465 0.0557 MDMin: 26 12:10:27 -3830.513509 0.0707 MDMin: 27 12:10:28 -3830.513541 0.0597 MDMin: 28 12:10:29 -3830.513566 0.0382 MDMin: 29 12:10:30 -3830.513594 0.0388 MDMin: 30 12:10:31 -3830.513623 0.0548 MDMin: 31 12:10:32 -3830.513644 0.0522 MDMin: 32 12:10:33 -3830.513659 0.0307 MDMin: 33 12:10:33 -3830.513675 0.0261 MDMin: 34 12:10:34 -3830.513695 0.0411 MDMin: 35 12:10:35 -3830.513709 0.0455 MDMin: 36 12:10:36 -3830.513718 0.0264 MDMin: 37 12:10:37 -3830.513728 0.0182 MDMin: 38 12:10:38 -3830.513740 0.0286 MDMin: 39 12:10:39 -3830.513750 0.0374 MDMin: 40 12:10:39 -3830.513756 0.0270 MDMin: 41 12:10:40 -3830.513762 0.0130 MDMin: 42 12:10:40 -3830.513769 0.0192 MDMin: 43 12:10:40 -3830.513776 0.0304 MDMin: 44 12:10:42 -3830.513780 0.0242 MDMin: 45 12:10:42 -3830.513784 0.0106 MDMin: 46 12:10:43 -3830.513788 0.0145 MDMin: 47 12:10:44 -3830.513793 0.0253 MDMin: 48 12:10:44 -3830.513796 0.0232 MDMin: 49 12:10:45 -3830.513798 0.0101 MDMin: 50 12:10:45 -3830.513800 0.0097 MDMin: 51 12:10:46 -3830.513803 0.0166 MDMin: 52 12:10:47 -3830.513805 0.0211 MDMin: 53 12:10:48 -3830.513807 0.0118 MDMin: 54 12:10:49 -3830.513808 0.0068 MDMin: 55 12:10:50 -3830.513810 0.0108 MDMin: 56 12:10:51 -3830.513811 0.0193 MDMin: 57 12:10:52 -3830.513812 0.0143 MDMin: 58 12:10:52 -3830.513813 0.0066 MDMin: 59 12:10:53 -3830.513814 0.0061 MDMin: 60 12:10:54 -3830.513815 0.0122 MDMin: 61 12:10:55 -3830.513816 0.0186 MDMin: 62 12:10:56 -3830.513816 0.0098 MDMin: 63 12:10:56 -3830.513817 0.0060 MDMin: 64 12:10:57 -3830.513817 0.0108 MDMin: 65 12:10:57 -3830.513818 0.0116 MDMin: 66 12:10:58 -3830.513818 0.0075 MDMin: 67 12:10:59 -3830.513818 0.0113 MDMin: 68 12:11:00 -3830.513818 0.0190 MDMin: 69 12:11:01 -3830.513819 0.0207 MDMin: 70 12:11:02 -3830.513819 0.0165 MDMin: 71 12:11:02 -3830.513819 0.0128 MDMin: 72 12:11:03 -3830.513819 0.0161 MDMin: 73 12:11:04 -3830.513819 0.0230 MDMin: 74 12:11:05 -3830.513819 0.0253 MDMin: 75 12:11:06 -3830.513819 0.0164 MDMin: 76 12:11:06 -3830.513819 0.0122 MDMin: 77 12:11:07 -3830.513819 0.0172 MDMin: 78 12:11:08 -3830.513819 0.0251 MDMin: 79 12:11:09 -3830.513819 0.0250 MDMin: 80 12:11:10 -3830.513819 0.0160 MDMin: 81 12:11:11 -3830.513819 0.0125 MDMin: 82 12:11:12 -3830.513819 0.0142 MDMin: 83 12:11:12 -3830.513819 0.0101 MDMin: 84 12:11:13 -3830.513819 0.0183 MDMin: 85 12:11:14 -3830.513819 0.0202 MDMin: 86 12:11:15 -3830.513819 0.0129 MDMin: 87 12:11:15 -3830.513819 0.0106 MDMin: 88 12:11:16 -3830.513819 0.0074 MDMin: 89 12:11:16 -3830.513819 0.0186 MDMin: 90 12:11:17 -3830.513819 0.0196 MDMin: 91 12:11:17 -3830.513819 0.0306 MDMin: 92 12:11:18 -3830.513819 0.0208 MDMin: 93 12:11:19 -3830.513819 0.0135 MDMin: 94 12:11:19 -3830.513819 0.0092 MDMin: 95 12:11:20 -3830.513819 0.0078 MDMin: 96 12:11:21 -3830.513819 0.0084 MDMin: 97 12:11:22 -3830.513819 0.0072 MDMin: 98 12:11:23 -3830.513818 0.0208 MDMin: 99 12:11:24 -3830.513818 0.0194 MDMin: 100 12:11:25 -3830.513818 0.0280 MDMin: 101 12:11:26 -3830.513818 0.0352 MDMin: 102 12:11:27 -3830.513818 0.0224 MDMin: 103 12:11:29 -3830.513818 0.0144 MDMin: 104 12:11:29 -3830.513818 0.0091 MDMin: 105 12:11:30 -3830.513818 0.0078 MDMin: 106 12:11:31 -3830.513818 0.0084 MDMin: 107 12:11:33 -3830.513818 0.0081 MDMin: 108 12:11:34 -3830.513818 0.0086 MDMin: 109 12:11:35 -3830.513818 0.0083 MDMin: 110 12:11:36 -3830.513817 0.0089 MDMin: 111 12:11:37 -3830.513817 0.0086 MDMin: 112 12:11:38 -3830.513817 0.0083 MDMin: 113 12:11:39 -3830.513817 0.0251 MDMin: 114 12:11:40 -3830.513817 0.0204 MDMin: 115 12:11:41 -3830.513817 0.0240 MDMin: 116 12:11:41 -3830.513817 0.0298 MDMin: 117 12:11:42 -3830.513817 0.0192 MDMin: 118 12:11:43 -3830.513817 0.0200 MDMin: 119 12:11:43 -3830.513816 0.0129 MDMin: 120 12:11:44 -3830.513816 0.0225 MDMin: 121 12:11:45 -3830.513816 0.0176 MDMin: 122 12:11:45 -3830.513816 0.0260 MDMin: 123 12:11:46 -3830.513816 0.0176 MDMin: 124 12:11:47 -3830.513816 0.0111 MDMin: 125 12:11:48 -3830.513816 0.0239 MDMin: 126 12:11:49 -3830.513816 0.0188 MDMin: 127 12:11:50 -3830.513815 0.0256 MDMin: 128 12:11:50 -3830.513815 0.0167 MDMin: 129 12:11:52 -3830.513815 0.0116 MDMin: 130 12:11:52 -3830.513815 0.0122 MDMin: 131 12:11:53 -3830.513815 0.0119 MDMin: 132 12:11:54 -3830.513815 0.0125 MDMin: 133 12:11:55 -3830.513815 0.0123 MDMin: 134 12:11:56 -3830.513815 0.0129 MDMin: 135 12:11:57 -3830.513815 0.0126 MDMin: 136 12:11:57 -3830.513814 0.0133 MDMin: 137 12:11:58 -3830.513814 0.0130 MDMin: 138 12:11:59 -3830.513814 0.0128 MDMin: 139 12:12:00 -3830.513814 0.0254 MDMin: 140 12:12:01 -3830.513814 0.0190 MDMin: 141 12:12:02 -3830.513814 0.0272 MDMin: 142 12:12:02 -3830.513813 0.0391 MDMin: 143 12:12:03 -3830.513813 0.0253 MDMin: 144 12:12:03 -3830.513813 0.0160 MDMin: 145 12:12:04 -3830.513813 0.0145 MDMin: 146 12:12:05 -3830.513813 0.0259 MDMin: 147 12:12:06 -3830.513813 0.0199 MDMin: 148 12:12:07 -3830.513813 0.0278 MDMin: 149 12:12:08 -3830.513813 0.0185 MDMin: 150 12:12:09 -3830.513812 0.0160 MDMin: 151 12:12:10 -3830.513812 0.0165 MDMin: 152 12:12:10 -3830.513812 0.0164 MDMin: 153 12:12:11 -3830.513812 0.0162 MDMin: 154 12:12:11 -3830.513812 0.0277 MDMin: 155 12:12:12 -3830.513812 0.0210 MDMin: 156 12:12:12 -3830.513812 0.0287 MDMin: 157 12:12:13 -3830.513811 0.0408 MDMin: 158 12:12:14 -3830.513811 0.0259 MDMin: 159 12:12:14 -3830.513811 0.0206 MDMin: 160 12:12:14 -3830.513811 0.0182 MDMin: 161 12:12:14 -3830.513811 0.0190 MDMin: 162 12:12:14 -3830.513811 0.0187 MDMin: 163 12:12:15 -3830.513811 0.0194 MDMin: 164 12:12:16 -3830.513811 0.0192 MDMin: 165 12:12:17 -3830.513810 0.0199 MDMin: 166 12:12:18 -3830.513810 0.0196 MDMin: 167 12:12:18 -3830.513810 0.0203 MDMin: 168 12:12:19 -3830.513810 0.0201 MDMin: 169 12:12:19 -3830.513810 0.0208 MDMin: 170 12:12:20 -3830.513810 0.0205 MDMin: 171 12:12:20 -3830.513810 0.0203 MDMin: 172 12:12:21 -3830.513809 0.0273 MDMin: 173 12:12:22 -3830.513809 0.0219 MDMin: 174 12:12:22 -3830.513809 0.0303 MDMin: 175 12:12:23 -3830.513809 0.0463 MDMin: 176 12:12:23 -3830.513809 0.0304 MDMin: 177 12:12:24 -3830.513809 0.0224 MDMin: 178 12:12:24 -3830.513809 0.0228 MDMin: 179 12:12:25 -3830.513809 0.0228 MDMin: 180 12:12:27 -3830.513808 0.0225 MDMin: 181 12:12:27 -3830.513808 0.0299 MDMin: 182 12:12:28 -3830.513808 0.0240 MDMin: 183 12:12:28 -3830.513808 0.0303 MDMin: 184 12:12:29 -3830.513808 0.0434 MDMin: 185 12:12:29 -3830.513808 0.0279 MDMin: 186 12:12:30 -3830.513808 0.0249 MDMin: 187 12:12:31 -3830.513808 0.0244 MDMin: 188 12:12:32 -3830.513808 0.0251 MDMin: 189 12:12:33 -3830.513807 0.0248 MDMin: 190 12:12:34 -3830.513807 0.0255 MDMin: 191 12:12:35 -3830.513807 0.0252 MDMin: 192 12:12:35 -3830.513807 0.0259 MDMin: 193 12:12:35 -3830.513807 0.0255 MDMin: 194 12:12:36 -3830.513807 0.0262 MDMin: 195 12:12:37 -3830.513807 0.0259 MDMin: 196 12:12:38 -3830.513807 0.0255 MDMin: 197 12:12:39 -3830.513807 0.0277 MDMin: 198 12:12:40 -3830.513807 0.0273 MDMin: 199 12:12:41 -3830.513807 0.0305 MDMin: 200 12:12:42 -3830.513806 0.0488 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3830.513605 Iterations: 15 Function evaluations: 30 Formation Energy: 3.81687149009349 Migration Energy: 1.8454031444971406 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:12:45 -6090.604202 2.6084 MDMin: 1 12:12:46 -6091.014752 0.8610 MDMin: 2 12:12:47 -6091.235331 1.0695 MDMin: 3 12:12:47 -6091.258476 1.5327 MDMin: 4 12:12:48 -6091.265962 0.4847 MDMin: 5 12:12:49 -6091.271473 1.4107 MDMin: 6 12:12:50 -6091.272400 0.6531 MDMin: 7 12:12:50 -6091.272923 0.3833 MDMin: 8 12:12:50 -6091.273420 0.2756 MDMin: 9 12:12:51 -6091.273842 0.2621 MDMin: 10 12:12:51 -6091.274181 0.2283 MDMin: 11 12:12:52 -6091.274458 0.1862 MDMin: 12 12:12:53 -6091.274704 0.1654 MDMin: 13 12:12:54 -6091.274925 0.1656 MDMin: 14 12:12:55 -6091.275108 0.1569 MDMin: 15 12:12:55 -6091.275256 0.1250 MDMin: 16 12:12:57 -6091.275389 0.1085 MDMin: 17 12:12:58 -6091.275518 0.1123 MDMin: 18 12:12:59 -6091.275630 0.1165 MDMin: 19 12:12:59 -6091.275718 0.0946 MDMin: 20 12:13:01 -6091.275797 0.0775 MDMin: 21 12:13:02 -6091.275877 0.0804 MDMin: 22 12:13:02 -6091.275950 0.0906 MDMin: 23 12:13:04 -6091.276009 0.0771 MDMin: 24 12:13:04 -6091.276057 0.0591 MDMin: 25 12:13:06 -6091.276109 0.0590 MDMin: 26 12:13:06 -6091.276159 0.0723 MDMin: 27 12:13:07 -6091.276199 0.0659 MDMin: 28 12:13:08 -6091.276231 0.0470 MDMin: 29 12:13:09 -6091.276264 0.0437 MDMin: 30 12:13:09 -6091.276299 0.0568 MDMin: 31 12:13:10 -6091.276328 0.0582 MDMin: 32 12:13:11 -6091.276349 0.0409 MDMin: 33 12:13:11 -6091.276370 0.0319 MDMin: 34 12:13:12 -6091.276396 0.0438 MDMin: 35 12:13:13 -6091.276417 0.0512 MDMin: 36 12:13:13 -6091.276432 0.0369 MDMin: 37 12:13:13 -6091.276445 0.0244 MDMin: 38 12:13:14 -6091.276462 0.0325 MDMin: 39 12:13:14 -6091.276478 0.0431 MDMin: 40 12:13:15 -6091.276490 0.0363 MDMin: 41 12:13:16 -6091.276498 0.0201 MDMin: 42 12:13:17 -6091.276510 0.0234 MDMin: 43 12:13:18 -6091.276522 0.0345 MDMin: 44 12:13:19 -6091.276530 0.0349 MDMin: 45 12:13:19 -6091.276536 0.0188 MDMin: 46 12:13:20 -6091.276543 0.0163 MDMin: 47 12:13:21 -6091.276552 0.0268 MDMin: 48 12:13:22 -6091.276559 0.0323 MDMin: 49 12:13:23 -6091.276563 0.0179 MDMin: 50 12:13:23 -6091.276568 0.0130 MDMin: 51 12:13:24 -6091.276574 0.0208 MDMin: 52 12:13:25 -6091.276579 0.0293 MDMin: 53 12:13:26 -6091.276583 0.0192 MDMin: 54 12:13:27 -6091.276585 0.0074 MDMin: 55 12:13:27 -6091.276590 0.0133 MDMin: 56 12:13:28 -6091.276595 0.0288 MDMin: 57 12:13:28 -6091.276597 0.0233 MDMin: 58 12:13:29 -6091.276599 0.0078 MDMin: 59 12:13:30 -6091.276602 0.0096 MDMin: 60 12:13:30 -6091.276605 0.0205 MDMin: 61 12:13:31 -6091.276607 0.0209 MDMin: 62 12:13:32 -6091.276608 0.0071 MDMin: 63 12:13:33 -6091.276610 0.0087 MDMin: 64 12:13:33 -6091.276612 0.0189 MDMin: 65 12:13:34 -6091.276614 0.0216 MDMin: 66 12:13:35 -6091.276614 0.0097 MDMin: 67 12:13:35 -6091.276615 0.0059 MDMin: 68 12:13:36 -6091.276617 0.0110 MDMin: 69 12:13:37 -6091.276619 0.0305 MDMin: 70 12:13:38 -6091.276619 0.0276 MDMin: 71 12:13:40 -6091.276620 0.0164 MDMin: 72 12:13:40 -6091.276620 0.0121 MDMin: 73 12:13:41 -6091.276621 0.0224 MDMin: 74 12:13:42 -6091.276622 0.0332 MDMin: 75 12:13:43 -6091.276622 0.0286 MDMin: 76 12:13:43 -6091.276622 0.0209 MDMin: 77 12:13:43 -6091.276623 0.0193 MDMin: 78 12:13:44 -6091.276623 0.0247 MDMin: 79 12:13:44 -6091.276623 0.0305 MDMin: 80 12:13:45 -6091.276624 0.0292 MDMin: 81 12:13:46 -6091.276624 0.0189 MDMin: 82 12:13:46 -6091.276624 0.0162 MDMin: 83 12:13:46 -6091.276625 0.0229 MDMin: 84 12:13:46 -6091.276625 0.0271 MDMin: 85 12:13:47 -6091.276625 0.0183 MDMin: 86 12:13:49 -6091.276625 0.0170 MDMin: 87 12:13:50 -6091.276625 0.0234 MDMin: 88 12:13:51 -6091.276625 0.0254 MDMin: 89 12:13:52 -6091.276626 0.0164 MDMin: 90 12:13:53 -6091.276626 0.0168 MDMin: 91 12:13:54 -6091.276626 0.0246 MDMin: 92 12:13:54 -6091.276626 0.0255 MDMin: 93 12:13:55 -6091.276626 0.0164 MDMin: 94 12:13:56 -6091.276626 0.0128 MDMin: 95 12:13:57 -6091.276626 0.0092 MDMin: 96 12:13:58 -6091.276626 0.0213 MDMin: 97 12:13:58 -6091.276626 0.0241 MDMin: 98 12:13:59 -6091.276626 0.0154 MDMin: 99 12:14:00 -6091.276626 0.0117 MDMin: 100 12:14:01 -6091.276626 0.0082 MDMin: 101 12:14:02 -6091.276626 0.0210 MDMin: 102 12:14:03 -6091.276626 0.0223 MDMin: 103 12:14:04 -6091.276626 0.0344 MDMin: 104 12:14:04 -6091.276626 0.0234 MDMin: 105 12:14:05 -6091.276626 0.0151 MDMin: 106 12:14:06 -6091.276626 0.0185 MDMin: 107 12:14:07 -6091.276626 0.0171 MDMin: 108 12:14:07 -6091.276626 0.0317 MDMin: 109 12:14:08 -6091.276626 0.0240 MDMin: 110 12:14:08 -6091.276626 0.0186 MDMin: 111 12:14:09 -6091.276626 0.0120 MDMin: 112 12:14:09 -6091.276626 0.0077 MDMin: 113 12:14:09 -6091.276626 0.0091 MDMin: 114 12:14:10 -6091.276626 0.0076 MDMin: 115 12:14:11 -6091.276626 0.0228 MDMin: 116 12:14:11 -6091.276626 0.0202 MDMin: 117 12:14:11 -6091.276626 0.0307 MDMin: 118 12:14:12 -6091.276626 0.0405 MDMin: 119 12:14:12 -6091.276626 0.0261 MDMin: 120 12:14:13 -6091.276626 0.0166 MDMin: 121 12:14:14 -6091.276626 0.0107 MDMin: 122 12:14:14 -6091.276626 0.0077 MDMin: 123 12:14:15 -6091.276626 0.0082 MDMin: 124 12:14:15 -6091.276626 0.0079 MDMin: 125 12:14:16 -6091.276626 0.0084 MDMin: 126 12:14:16 -6091.276626 0.0082 MDMin: 127 12:14:17 -6091.276626 0.0087 MDMin: 128 12:14:18 -6091.276625 0.0084 MDMin: 129 12:14:18 -6091.276625 0.0089 MDMin: 130 12:14:19 -6091.276625 0.0086 MDMin: 131 12:14:19 -6091.276625 0.0092 MDMin: 132 12:14:20 -6091.276625 0.0089 MDMin: 133 12:14:20 -6091.276625 0.0094 MDMin: 134 12:14:21 -6091.276625 0.0092 MDMin: 135 12:14:22 -6091.276625 0.0089 MDMin: 136 12:14:22 -6091.276625 0.0250 MDMin: 137 12:14:23 -6091.276625 0.0180 MDMin: 138 12:14:23 -6091.276625 0.0274 MDMin: 139 12:14:25 -6091.276624 0.0408 MDMin: 140 12:14:26 -6091.276624 0.0269 MDMin: 141 12:14:27 -6091.276624 0.0173 MDMin: 142 12:14:27 -6091.276624 0.0110 MDMin: 143 12:14:28 -6091.276624 0.0268 MDMin: 144 12:14:28 -6091.276624 0.0200 MDMin: 145 12:14:29 -6091.276624 0.0274 MDMin: 146 12:14:30 -6091.276624 0.0178 MDMin: 147 12:14:30 -6091.276624 0.0115 MDMin: 148 12:14:31 -6091.276624 0.0111 MDMin: 149 12:14:31 -6091.276623 0.0271 MDMin: 150 12:14:31 -6091.276623 0.0199 MDMin: 151 12:14:31 -6091.276623 0.0287 MDMin: 152 12:14:32 -6091.276623 0.0417 MDMin: 153 12:14:32 -6091.276623 0.0272 MDMin: 154 12:14:33 -6091.276623 0.0213 MDMin: 155 12:14:33 -6091.276623 0.0138 MDMin: 156 12:14:34 -6091.276623 0.0126 MDMin: 157 12:14:34 -6091.276623 0.0256 MDMin: 158 12:14:35 -6091.276623 0.0183 MDMin: 159 12:14:35 -6091.276622 0.0302 MDMin: 160 12:14:36 -6091.276622 0.0468 MDMin: 161 12:14:36 -6091.276622 0.0316 MDMin: 162 12:14:37 -6091.276622 0.0208 MDMin: 163 12:14:37 -6091.276622 0.0271 MDMin: 164 12:14:38 -6091.276622 0.0174 MDMin: 165 12:14:38 -6091.276622 0.0287 MDMin: 166 12:14:38 -6091.276622 0.0202 MDMin: 167 12:14:39 -6091.276622 0.0299 MDMin: 168 12:14:39 -6091.276622 0.0199 MDMin: 169 12:14:39 -6091.276621 0.0286 MDMin: 170 12:14:39 -6091.276621 0.0192 MDMin: 171 12:14:40 -6091.276621 0.0298 MDMin: 172 12:14:40 -6091.276621 0.0204 MDMin: 173 12:14:40 -6091.276621 0.0169 MDMin: 174 12:14:41 -6091.276621 0.0165 MDMin: 175 12:14:41 -6091.276621 0.0173 MDMin: 176 12:14:42 -6091.276621 0.0171 MDMin: 177 12:14:42 -6091.276621 0.0293 MDMin: 178 12:14:43 -6091.276620 0.0206 MDMin: 179 12:14:43 -6091.276620 0.0323 MDMin: 180 12:14:43 -6091.276620 0.0499 MDMin: 181 12:14:44 -6091.276620 0.0333 MDMin: 182 12:14:44 -6091.276620 0.0212 MDMin: 183 12:14:45 -6091.276620 0.0185 MDMin: 184 12:14:45 -6091.276620 0.0194 MDMin: 185 12:14:46 -6091.276620 0.0190 MDMin: 186 12:14:46 -6091.276620 0.0198 MDMin: 187 12:14:46 -6091.276620 0.0195 MDMin: 188 12:14:47 -6091.276620 0.0202 MDMin: 189 12:14:47 -6091.276619 0.0199 MDMin: 190 12:14:48 -6091.276619 0.0206 MDMin: 191 12:14:48 -6091.276619 0.0203 MDMin: 192 12:14:48 -6091.276619 0.0211 MDMin: 193 12:14:49 -6091.276619 0.0208 MDMin: 194 12:14:49 -6091.276619 0.0280 MDMin: 195 12:14:49 -6091.276619 0.0215 MDMin: 196 12:14:50 -6091.276619 0.0330 MDMin: 197 12:14:50 -6091.276619 0.0564 MDMin: 198 12:14:50 -6091.276619 0.0602 MDMin: 199 12:14:50 -6091.276619 0.0388 MDMin: 200 12:14:51 -6091.276619 0.0247 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 6091.276428 Iterations: 15 Function evaluations: 30 Formation Energy: 3.8168555247239055 Migration Energy: 1.845179790412658 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.8463143521366874, 3.816902952359669] [6, 1.8454031444971406, 3.81687149009349] [7, 1.845179790412658, 3.8168555247239055] [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: [1.8463143521366874, 1.8454031444971406] Fitting Results: (array([1.84415149, 0.27035831]), 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: [1.8454031444971406, 1.845179790412658] Fitting Results: (array([1.84479991, 0.13029809]), 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: [1.8463143521366874, 1.8454031444971406, 1.845179790412658] Fitting Results: (array([1.84444217, 0.22970387]), array([1.63082123e-08]), 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: [3.816902952359669, 3.81687149009349] Fitting Results: (array([3.81682827, 0.00933496]), 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: [3.81687149009349, 3.8168555247239055] Fitting Results: (array([3.81682837, 0.00931372]), 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: [3.816902952359669, 3.81687149009349, 3.8168555247239055] Fitting Results: (array([3.81682832, 0.00932879]), array([3.75018296e-16]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.84479991259968, 0.000357738721765255] Vacancy Formation Energy: [3.8168283710244553, 5.424865801018086e-08] 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" 1.84479991259968 "source-unit" "eV" "source-std-uncert-value" 0.000357738721765255 } "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" 3.143073618412018 "source-unit" "angstrom" } "host-b" { "source-value" 3.143073618412018 "source-unit" "angstrom" } "host-c" { "source-value" 3.143073618412018 "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" [ "W" ] } } { "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" 3.8168283710244553 "source-unit" "eV" "source-std-uncert-value" 5.424865801018086e-08 } "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" 3.143073618412018 "source-unit" "angstrom" } "host-b" { "source-value" 3.143073618412018 "source-unit" "angstrom" } "host-c" { "source-value" 3.143073618412018 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.80128018482455 "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" 3.143073618412018 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.143073618412018 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.143073618412018 "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" [ "W" ] } } ]