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_MarinicaVentelonGilbert_2013EAM4__MO_046576227003_000 bcc [3.1433900296688084] 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 12:08:22 -2209.764679 2.6079 MDMin: 1 12:08:23 -2210.175183 0.8607 MDMin: 2 12:08:23 -2210.395761 1.0715 MDMin: 3 12:08:24 -2210.418624 1.5214 MDMin: 4 12:08:25 -2210.426470 0.4846 MDMin: 5 12:08:25 -2210.432103 1.4233 MDMin: 6 12:08:26 -2210.433052 0.6588 MDMin: 7 12:08:26 -2210.433580 0.3766 MDMin: 8 12:08:26 -2210.434095 0.2867 MDMin: 9 12:08:27 -2210.434514 0.2714 MDMin: 10 12:08:28 -2210.434838 0.2236 MDMin: 11 12:08:28 -2210.435104 0.1741 MDMin: 12 12:08:29 -2210.435347 0.1660 MDMin: 13 12:08:30 -2210.435556 0.1715 MDMin: 14 12:08:31 -2210.435715 0.1513 MDMin: 15 12:08:32 -2210.435838 0.1056 MDMin: 16 12:08:33 -2210.435956 0.0987 MDMin: 17 12:08:34 -2210.436067 0.1122 MDMin: 18 12:08:35 -2210.436150 0.1092 MDMin: 19 12:08:36 -2210.436211 0.0707 MDMin: 20 12:08:37 -2210.436268 0.0605 MDMin: 21 12:08:38 -2210.436329 0.0750 MDMin: 22 12:08:39 -2210.436376 0.0827 MDMin: 23 12:08:40 -2210.436407 0.0520 MDMin: 24 12:08:42 -2210.436435 0.0375 MDMin: 25 12:08:42 -2210.436468 0.0492 MDMin: 26 12:08:43 -2210.436495 0.0636 MDMin: 27 12:08:45 -2210.436512 0.0430 MDMin: 28 12:08:46 -2210.436525 0.0221 MDMin: 29 12:08:47 -2210.436544 0.0298 MDMin: 30 12:08:48 -2210.436560 0.0509 MDMin: 31 12:08:49 -2210.436570 0.0387 MDMin: 32 12:08:50 -2210.436576 0.0135 MDMin: 33 12:08:51 -2210.436585 0.0180 MDMin: 34 12:08:52 -2210.436595 0.0360 MDMin: 35 12:08:53 -2210.436600 0.0315 MDMin: 36 12:08:54 -2210.436603 0.0108 MDMin: 37 12:08:54 -2210.436607 0.0120 MDMin: 38 12:08:55 -2210.436613 0.0255 MDMin: 39 12:08:55 -2210.436616 0.0267 MDMin: 40 12:08:56 -2210.436617 0.0090 MDMin: 41 12:08:58 -2210.436619 0.0072 MDMin: 42 12:08:58 -2210.436622 0.0160 MDMin: 43 12:08:59 -2210.436623 0.0206 MDMin: 44 12:09:00 -2210.436624 0.0081 MDMin: 45 12:09:01 -2210.436625 0.0066 MDMin: 46 12:09:01 -2210.436626 0.0122 MDMin: 47 12:09:02 -2210.436627 0.0178 MDMin: 48 12:09:03 -2210.436628 0.0099 MDMin: 49 12:09:03 -2210.436628 0.0066 MDMin: 50 12:09:04 -2210.436629 0.0070 MDMin: 51 12:09:05 -2210.436629 0.0159 MDMin: 52 12:09:06 -2210.436629 0.0143 MDMin: 53 12:09:07 -2210.436629 0.0064 MDMin: 54 12:09:07 -2210.436629 0.0067 MDMin: 55 12:09:09 -2210.436630 0.0097 MDMin: 56 12:09:09 -2210.436630 0.0138 MDMin: 57 12:09:10 -2210.436630 0.0078 MDMin: 58 12:09:11 -2210.436630 0.0065 MDMin: 59 12:09:12 -2210.436630 0.0061 MDMin: 60 12:09:12 -2210.436630 0.0138 MDMin: 61 12:09:12 -2210.436630 0.0128 MDMin: 62 12:09:13 -2210.436630 0.0064 MDMin: 63 12:09:14 -2210.436630 0.0059 MDMin: 64 12:09:14 -2210.436629 0.0117 MDMin: 65 12:09:15 -2210.436629 0.0156 MDMin: 66 12:09:16 -2210.436629 0.0087 MDMin: 67 12:09:17 -2210.436629 0.0058 MDMin: 68 12:09:17 -2210.436629 0.0114 MDMin: 69 12:09:19 -2210.436629 0.0135 MDMin: 70 12:09:20 -2210.436629 0.0285 MDMin: 71 12:09:21 -2210.436629 0.0150 MDMin: 72 12:09:22 -2210.436629 0.0086 MDMin: 73 12:09:23 -2210.436629 0.0083 MDMin: 74 12:09:24 -2210.436628 0.0084 MDMin: 75 12:09:25 -2210.436628 0.0086 MDMin: 76 12:09:26 -2210.436628 0.0082 MDMin: 77 12:09:28 -2210.436628 0.0086 MDMin: 78 12:09:29 -2210.436628 0.0081 MDMin: 79 12:09:30 -2210.436628 0.0083 MDMin: 80 12:09:31 -2210.436628 0.0080 MDMin: 81 12:09:33 -2210.436628 0.0081 MDMin: 82 12:09:35 -2210.436627 0.0224 MDMin: 83 12:09:36 -2210.436627 0.0200 MDMin: 84 12:09:36 -2210.436627 0.0178 MDMin: 85 12:09:38 -2210.436627 0.0178 MDMin: 86 12:09:39 -2210.436627 0.0113 MDMin: 87 12:09:40 -2210.436627 0.0181 MDMin: 88 12:09:41 -2210.436627 0.0136 MDMin: 89 12:09:42 -2210.436627 0.0095 MDMin: 90 12:09:43 -2210.436627 0.0091 MDMin: 91 12:09:43 -2210.436626 0.0098 MDMin: 92 12:09:44 -2210.436626 0.0095 MDMin: 93 12:09:45 -2210.436626 0.0102 MDMin: 94 12:09:46 -2210.436626 0.0098 MDMin: 95 12:09:46 -2210.436626 0.0095 MDMin: 96 12:09:48 -2210.436626 0.0219 MDMin: 97 12:09:49 -2210.436625 0.0190 MDMin: 98 12:09:50 -2210.436625 0.0202 MDMin: 99 12:09:51 -2210.436625 0.0232 MDMin: 100 12:09:52 -2210.436625 0.0147 MDMin: 101 12:09:52 -2210.436625 0.0173 MDMin: 102 12:09:53 -2210.436625 0.0116 MDMin: 103 12:09:54 -2210.436624 0.0189 MDMin: 104 12:09:55 -2210.436624 0.0149 MDMin: 105 12:09:56 -2210.436624 0.0216 MDMin: 106 12:09:57 -2210.436624 0.0303 MDMin: 107 12:09:58 -2210.436624 0.0196 MDMin: 108 12:09:59 -2210.436624 0.0143 MDMin: 109 12:09:59 -2210.436624 0.0132 MDMin: 110 12:10:00 -2210.436623 0.0129 MDMin: 111 12:10:00 -2210.436623 0.0136 MDMin: 112 12:10:01 -2210.436623 0.0133 MDMin: 113 12:10:02 -2210.436623 0.0140 MDMin: 114 12:10:03 -2210.436623 0.0137 MDMin: 115 12:10:04 -2210.436623 0.0145 MDMin: 116 12:10:04 -2210.436622 0.0142 MDMin: 117 12:10:06 -2210.436622 0.0149 MDMin: 118 12:10:07 -2210.436622 0.0146 MDMin: 119 12:10:08 -2210.436622 0.0153 MDMin: 120 12:10:09 -2210.436622 0.0150 MDMin: 121 12:10:09 -2210.436622 0.0158 MDMin: 122 12:10:10 -2210.436621 0.0155 MDMin: 123 12:10:11 -2210.436621 0.0162 MDMin: 124 12:10:12 -2210.436621 0.0160 MDMin: 125 12:10:13 -2210.436621 0.0157 MDMin: 126 12:10:14 -2210.436620 0.0235 MDMin: 127 12:10:15 -2210.436620 0.0192 MDMin: 128 12:10:15 -2210.436620 0.0234 MDMin: 129 12:10:16 -2210.436620 0.0304 MDMin: 130 12:10:17 -2210.436620 0.0192 MDMin: 131 12:10:18 -2210.436620 0.0179 MDMin: 132 12:10:18 -2210.436619 0.0184 MDMin: 133 12:10:19 -2210.436619 0.0183 MDMin: 134 12:10:20 -2210.436619 0.0181 MDMin: 135 12:10:21 -2210.436619 0.0245 MDMin: 136 12:10:22 -2210.436618 0.0196 MDMin: 137 12:10:23 -2210.436618 0.0238 MDMin: 138 12:10:25 -2210.436618 0.0311 MDMin: 139 12:10:26 -2210.436618 0.0199 MDMin: 140 12:10:27 -2210.436618 0.0207 MDMin: 141 12:10:28 -2210.436618 0.0203 MDMin: 142 12:10:28 -2210.436617 0.0211 MDMin: 143 12:10:29 -2210.436617 0.0208 MDMin: 144 12:10:29 -2210.436617 0.0206 MDMin: 145 12:10:29 -2210.436617 0.0244 MDMin: 146 12:10:29 -2210.436616 0.0223 MDMin: 147 12:10:30 -2210.436616 0.0248 MDMin: 148 12:10:30 -2210.436616 0.0336 MDMin: 149 12:10:30 -2210.436616 0.0352 MDMin: 150 12:10:30 -2210.436616 0.0227 MDMin: 151 12:10:31 -2210.436615 0.0226 MDMin: 152 12:10:32 -2210.436615 0.0252 MDMin: 153 12:10:32 -2210.436615 0.0231 MDMin: 154 12:10:33 -2210.436615 0.0242 MDMin: 155 12:10:34 -2210.436615 0.0240 MDMin: 156 12:10:35 -2210.436614 0.0247 MDMin: 157 12:10:36 -2210.436614 0.0243 MDMin: 158 12:10:37 -2210.436614 0.0256 MDMin: 159 12:10:38 -2210.436614 0.0365 MDMin: 160 12:10:38 -2210.436613 0.0247 MDMin: 161 12:10:39 -2210.436613 0.0260 MDMin: 162 12:10:41 -2210.436613 0.0258 MDMin: 163 12:10:41 -2210.436613 0.0261 MDMin: 164 12:10:42 -2210.436613 0.0257 MDMin: 165 12:10:42 -2210.436612 0.0269 MDMin: 166 12:10:43 -2210.436612 0.0261 MDMin: 167 12:10:44 -2210.436612 0.0271 MDMin: 168 12:10:45 -2210.436612 0.0265 MDMin: 169 12:10:45 -2210.436612 0.0275 MDMin: 170 12:10:46 -2210.436612 0.0268 MDMin: 171 12:10:47 -2210.436612 0.0278 MDMin: 172 12:10:48 -2210.436611 0.0272 MDMin: 173 12:10:49 -2210.436611 0.0281 MDMin: 174 12:10:51 -2210.436611 0.0275 MDMin: 175 12:10:52 -2210.436611 0.0284 MDMin: 176 12:10:53 -2210.436611 0.0278 MDMin: 177 12:10:54 -2210.436611 0.0287 MDMin: 178 12:10:55 -2210.436610 0.0281 MDMin: 179 12:10:56 -2210.436610 0.0290 MDMin: 180 12:10:57 -2210.436610 0.0284 MDMin: 181 12:10:58 -2210.436610 0.0292 MDMin: 182 12:10:58 -2210.436610 0.0286 MDMin: 183 12:10:59 -2210.436610 0.0294 MDMin: 184 12:11:00 -2210.436610 0.0289 MDMin: 185 12:11:01 -2210.436609 0.0284 MDMin: 186 12:11:03 -2210.436609 0.0308 MDMin: 187 12:11:03 -2210.436609 0.0303 MDMin: 188 12:11:04 -2210.436609 0.0297 MDMin: 189 12:11:05 -2210.436609 0.0385 MDMin: 190 12:11:06 -2210.436609 0.0402 MDMin: 191 12:11:07 -2210.436609 0.0297 MDMin: 192 12:11:08 -2210.436609 0.0293 MDMin: 193 12:11:08 -2210.436609 0.0307 MDMin: 194 12:11:09 -2210.436609 0.0302 MDMin: 195 12:11:10 -2210.436608 0.0302 MDMin: 196 12:11:11 -2210.436608 0.0297 MDMin: 197 12:11:12 -2210.436608 0.0308 MDMin: 198 12:11:13 -2210.436608 0.0297 MDMin: 199 12:11:14 -2210.436608 0.0308 MDMin: 200 12:11:15 -2210.436608 0.0298 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2210.436396 Iterations: 15 Function evaluations: 30 Formation Energy: 3.816408517810032 Migration Energy: 1.8461534049606598 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:11:24 -3829.564690 2.6076 MDMin: 1 12:11:24 -3829.975020 0.8608 MDMin: 2 12:11:25 -3830.195570 1.0689 MDMin: 3 12:11:27 -3830.218640 1.5298 MDMin: 4 12:11:28 -3830.226232 0.4849 MDMin: 5 12:11:29 -3830.231785 1.4146 MDMin: 6 12:11:30 -3830.232725 0.6549 MDMin: 7 12:11:31 -3830.233255 0.3818 MDMin: 8 12:11:32 -3830.233766 0.2804 MDMin: 9 12:11:33 -3830.234196 0.2681 MDMin: 10 12:11:35 -3830.234539 0.2300 MDMin: 11 12:11:36 -3830.234820 0.1846 MDMin: 12 12:11:37 -3830.235072 0.1676 MDMin: 13 12:11:38 -3830.235299 0.1705 MDMin: 14 12:11:39 -3830.235482 0.1587 MDMin: 15 12:11:40 -3830.235627 0.1213 MDMin: 16 12:11:41 -3830.235760 0.1069 MDMin: 17 12:11:42 -3830.235890 0.1143 MDMin: 18 12:11:43 -3830.235997 0.1172 MDMin: 19 12:11:43 -3830.236080 0.0892 MDMin: 20 12:11:44 -3830.236155 0.0727 MDMin: 21 12:11:45 -3830.236232 0.0796 MDMin: 22 12:11:46 -3830.236299 0.0903 MDMin: 23 12:11:46 -3830.236350 0.0708 MDMin: 24 12:11:47 -3830.236392 0.0517 MDMin: 25 12:11:48 -3830.236439 0.0559 MDMin: 26 12:11:49 -3830.236483 0.0715 MDMin: 27 12:11:49 -3830.236514 0.0595 MDMin: 28 12:11:50 -3830.236539 0.0374 MDMin: 29 12:11:51 -3830.236568 0.0389 MDMin: 30 12:11:52 -3830.236597 0.0555 MDMin: 31 12:11:53 -3830.236618 0.0523 MDMin: 32 12:11:54 -3830.236632 0.0300 MDMin: 33 12:11:55 -3830.236649 0.0260 MDMin: 34 12:11:56 -3830.236669 0.0417 MDMin: 35 12:11:57 -3830.236683 0.0458 MDMin: 36 12:11:58 -3830.236692 0.0258 MDMin: 37 12:11:58 -3830.236702 0.0180 MDMin: 38 12:11:59 -3830.236714 0.0289 MDMin: 39 12:12:00 -3830.236724 0.0377 MDMin: 40 12:12:01 -3830.236730 0.0267 MDMin: 41 12:12:02 -3830.236735 0.0127 MDMin: 42 12:12:03 -3830.236743 0.0193 MDMin: 43 12:12:04 -3830.236750 0.0307 MDMin: 44 12:12:05 -3830.236754 0.0242 MDMin: 45 12:12:05 -3830.236757 0.0102 MDMin: 46 12:12:06 -3830.236762 0.0143 MDMin: 47 12:12:08 -3830.236767 0.0257 MDMin: 48 12:12:08 -3830.236770 0.0234 MDMin: 49 12:12:09 -3830.236771 0.0101 MDMin: 50 12:12:10 -3830.236774 0.0095 MDMin: 51 12:12:11 -3830.236777 0.0168 MDMin: 52 12:12:11 -3830.236779 0.0215 MDMin: 53 12:12:12 -3830.236781 0.0115 MDMin: 54 12:12:12 -3830.236782 0.0068 MDMin: 55 12:12:13 -3830.236784 0.0106 MDMin: 56 12:12:14 -3830.236785 0.0196 MDMin: 57 12:12:14 -3830.236786 0.0146 MDMin: 58 12:12:15 -3830.236787 0.0106 MDMin: 59 12:12:15 -3830.236788 0.0064 MDMin: 60 12:12:17 -3830.236789 0.0092 MDMin: 61 12:12:17 -3830.236789 0.0144 MDMin: 62 12:12:18 -3830.236790 0.0119 MDMin: 63 12:12:20 -3830.236790 0.0059 MDMin: 64 12:12:20 -3830.236791 0.0069 MDMin: 65 12:12:21 -3830.236791 0.0131 MDMin: 66 12:12:22 -3830.236792 0.0133 MDMin: 67 12:12:23 -3830.236792 0.0059 MDMin: 68 12:12:23 -3830.236792 0.0062 MDMin: 69 12:12:24 -3830.236792 0.0126 MDMin: 70 12:12:25 -3830.236792 0.0144 MDMin: 71 12:12:26 -3830.236793 0.0068 MDMin: 72 12:12:26 -3830.236793 0.0109 MDMin: 73 12:12:27 -3830.236793 0.0218 MDMin: 74 12:12:28 -3830.236793 0.0268 MDMin: 75 12:12:29 -3830.236793 0.0210 MDMin: 76 12:12:30 -3830.236793 0.0136 MDMin: 77 12:12:31 -3830.236793 0.0121 MDMin: 78 12:12:32 -3830.236793 0.0175 MDMin: 79 12:12:33 -3830.236793 0.0202 MDMin: 80 12:12:34 -3830.236793 0.0129 MDMin: 81 12:12:35 -3830.236793 0.0134 MDMin: 82 12:12:35 -3830.236793 0.0149 MDMin: 83 12:12:36 -3830.236793 0.0096 MDMin: 84 12:12:37 -3830.236793 0.0161 MDMin: 85 12:12:37 -3830.236793 0.0177 MDMin: 86 12:12:38 -3830.236793 0.0113 MDMin: 87 12:12:38 -3830.236793 0.0100 MDMin: 88 12:12:39 -3830.236793 0.0072 MDMin: 89 12:12:40 -3830.236793 0.0179 MDMin: 90 12:12:41 -3830.236793 0.0185 MDMin: 91 12:12:42 -3830.236793 0.0283 MDMin: 92 12:12:43 -3830.236793 0.0189 MDMin: 93 12:12:44 -3830.236792 0.0127 MDMin: 94 12:12:44 -3830.236792 0.0089 MDMin: 95 12:12:45 -3830.236792 0.0078 MDMin: 96 12:12:45 -3830.236792 0.0079 MDMin: 97 12:12:46 -3830.236792 0.0076 MDMin: 98 12:12:47 -3830.236792 0.0079 MDMin: 99 12:12:48 -3830.236792 0.0075 MDMin: 100 12:12:48 -3830.236792 0.0078 MDMin: 101 12:12:49 -3830.236792 0.0075 MDMin: 102 12:12:50 -3830.236792 0.0079 MDMin: 103 12:12:50 -3830.236792 0.0076 MDMin: 104 12:12:51 -3830.236792 0.0082 MDMin: 105 12:12:52 -3830.236792 0.0079 MDMin: 106 12:12:53 -3830.236791 0.0207 MDMin: 107 12:12:54 -3830.236791 0.0180 MDMin: 108 12:12:54 -3830.236791 0.0252 MDMin: 109 12:12:55 -3830.236791 0.0328 MDMin: 110 12:12:57 -3830.236791 0.0208 MDMin: 111 12:12:57 -3830.236791 0.0134 MDMin: 112 12:12:58 -3830.236791 0.0087 MDMin: 113 12:12:58 -3830.236791 0.0095 MDMin: 114 12:12:59 -3830.236791 0.0091 MDMin: 115 12:13:00 -3830.236791 0.0097 MDMin: 116 12:13:01 -3830.236790 0.0094 MDMin: 117 12:13:02 -3830.236790 0.0100 MDMin: 118 12:13:03 -3830.236790 0.0097 MDMin: 119 12:13:03 -3830.236790 0.0103 MDMin: 120 12:13:04 -3830.236790 0.0100 MDMin: 121 12:13:05 -3830.236790 0.0106 MDMin: 122 12:13:05 -3830.236790 0.0103 MDMin: 123 12:13:06 -3830.236790 0.0110 MDMin: 124 12:13:07 -3830.236790 0.0107 MDMin: 125 12:13:08 -3830.236789 0.0104 MDMin: 126 12:13:09 -3830.236789 0.0232 MDMin: 127 12:13:10 -3830.236789 0.0181 MDMin: 128 12:13:10 -3830.236789 0.0242 MDMin: 129 12:13:11 -3830.236789 0.0333 MDMin: 130 12:13:12 -3830.236789 0.0212 MDMin: 131 12:13:12 -3830.236789 0.0136 MDMin: 132 12:13:14 -3830.236789 0.0119 MDMin: 133 12:13:14 -3830.236788 0.0227 MDMin: 134 12:13:15 -3830.236788 0.0173 MDMin: 135 12:13:16 -3830.236788 0.0247 MDMin: 136 12:13:17 -3830.236788 0.0165 MDMin: 137 12:13:17 -3830.236788 0.0133 MDMin: 138 12:13:18 -3830.236788 0.0138 MDMin: 139 12:13:20 -3830.236788 0.0136 MDMin: 140 12:13:21 -3830.236787 0.0134 MDMin: 141 12:13:21 -3830.236787 0.0251 MDMin: 142 12:13:23 -3830.236787 0.0191 MDMin: 143 12:13:23 -3830.236787 0.0256 MDMin: 144 12:13:24 -3830.236787 0.0356 MDMin: 145 12:13:25 -3830.236787 0.0229 MDMin: 146 12:13:26 -3830.236787 0.0190 MDMin: 147 12:13:27 -3830.236786 0.0153 MDMin: 148 12:13:28 -3830.236786 0.0160 MDMin: 149 12:13:28 -3830.236786 0.0158 MDMin: 150 12:13:29 -3830.236786 0.0165 MDMin: 151 12:13:29 -3830.236786 0.0162 MDMin: 152 12:13:30 -3830.236786 0.0169 MDMin: 153 12:13:31 -3830.236786 0.0167 MDMin: 154 12:13:31 -3830.236786 0.0173 MDMin: 155 12:13:32 -3830.236785 0.0171 MDMin: 156 12:13:33 -3830.236785 0.0169 MDMin: 157 12:13:33 -3830.236785 0.0250 MDMin: 158 12:13:34 -3830.236785 0.0184 MDMin: 159 12:13:35 -3830.236785 0.0274 MDMin: 160 12:13:36 -3830.236785 0.0411 MDMin: 161 12:13:37 -3830.236784 0.0270 MDMin: 162 12:13:37 -3830.236784 0.0190 MDMin: 163 12:13:38 -3830.236784 0.0194 MDMin: 164 12:13:38 -3830.236784 0.0194 MDMin: 165 12:13:39 -3830.236784 0.0191 MDMin: 166 12:13:39 -3830.236784 0.0275 MDMin: 167 12:13:40 -3830.236784 0.0208 MDMin: 168 12:13:41 -3830.236784 0.0278 MDMin: 169 12:13:42 -3830.236783 0.0393 MDMin: 170 12:13:42 -3830.236783 0.0250 MDMin: 171 12:13:43 -3830.236783 0.0216 MDMin: 172 12:13:44 -3830.236783 0.0212 MDMin: 173 12:13:45 -3830.236783 0.0219 MDMin: 174 12:13:46 -3830.236783 0.0217 MDMin: 175 12:13:46 -3830.236783 0.0224 MDMin: 176 12:13:48 -3830.236783 0.0221 MDMin: 177 12:13:48 -3830.236782 0.0219 MDMin: 178 12:13:49 -3830.236782 0.0265 MDMin: 179 12:13:50 -3830.236782 0.0235 MDMin: 180 12:13:51 -3830.236782 0.0288 MDMin: 181 12:13:52 -3830.236782 0.0433 MDMin: 182 12:13:53 -3830.236782 0.0280 MDMin: 183 12:13:53 -3830.236782 0.0239 MDMin: 184 12:13:54 -3830.236782 0.0243 MDMin: 185 12:13:55 -3830.236781 0.0243 MDMin: 186 12:13:55 -3830.236781 0.0240 MDMin: 187 12:13:56 -3830.236781 0.0281 MDMin: 188 12:13:56 -3830.236781 0.0255 MDMin: 189 12:13:57 -3830.236781 0.0286 MDMin: 190 12:13:58 -3830.236781 0.0413 MDMin: 191 12:13:58 -3830.236781 0.0265 MDMin: 192 12:13:59 -3830.236781 0.0262 MDMin: 193 12:14:00 -3830.236781 0.0257 MDMin: 194 12:14:00 -3830.236781 0.0264 MDMin: 195 12:14:01 -3830.236781 0.0261 MDMin: 196 12:14:02 -3830.236780 0.0268 MDMin: 197 12:14:02 -3830.236780 0.0264 MDMin: 198 12:14:03 -3830.236780 0.0271 MDMin: 199 12:14:03 -3830.236780 0.0267 MDMin: 200 12:14:04 -3830.236780 0.0263 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3830.236582 Iterations: 15 Function evaluations: 30 Formation Energy: 3.816377047997321 Migration Energy: 1.8452363694409541 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:14:11 -6090.163628 2.6078 MDMin: 1 12:14:12 -6090.574062 0.8608 MDMin: 2 12:14:12 -6090.794632 1.0691 MDMin: 3 12:14:13 -6090.817720 1.5312 MDMin: 4 12:14:14 -6090.825284 0.4847 MDMin: 5 12:14:15 -6090.830801 1.4134 MDMin: 6 12:14:15 -6090.831729 0.6532 MDMin: 7 12:14:16 -6090.832251 0.3819 MDMin: 8 12:14:16 -6090.832749 0.2756 MDMin: 9 12:14:17 -6090.833171 0.2624 MDMin: 10 12:14:17 -6090.833509 0.2278 MDMin: 11 12:14:18 -6090.833786 0.1852 MDMin: 12 12:14:18 -6090.834032 0.1653 MDMin: 13 12:14:19 -6090.834253 0.1662 MDMin: 14 12:14:20 -6090.834436 0.1570 MDMin: 15 12:14:20 -6090.834583 0.1242 MDMin: 16 12:14:21 -6090.834716 0.1082 MDMin: 17 12:14:21 -6090.834845 0.1129 MDMin: 18 12:14:22 -6090.834957 0.1169 MDMin: 19 12:14:22 -6090.835045 0.0939 MDMin: 20 12:14:23 -6090.835124 0.0770 MDMin: 21 12:14:24 -6090.835205 0.0808 MDMin: 22 12:14:24 -6090.835278 0.0913 MDMin: 23 12:14:24 -6090.835336 0.0768 MDMin: 24 12:14:25 -6090.835384 0.0584 MDMin: 25 12:14:25 -6090.835436 0.0593 MDMin: 26 12:14:26 -6090.835487 0.0730 MDMin: 27 12:14:26 -6090.835526 0.0659 MDMin: 28 12:14:27 -6090.835558 0.0463 MDMin: 29 12:14:27 -6090.835591 0.0437 MDMin: 30 12:14:28 -6090.835627 0.0575 MDMin: 31 12:14:28 -6090.835655 0.0584 MDMin: 32 12:14:29 -6090.835676 0.0402 MDMin: 33 12:14:29 -6090.835698 0.0317 MDMin: 34 12:14:30 -6090.835723 0.0443 MDMin: 35 12:14:30 -6090.835744 0.0516 MDMin: 36 12:14:31 -6090.835759 0.0364 MDMin: 37 12:14:31 -6090.835772 0.0242 MDMin: 38 12:14:31 -6090.835790 0.0328 MDMin: 39 12:14:32 -6090.835805 0.0436 MDMin: 40 12:14:32 -6090.835817 0.0361 MDMin: 41 12:14:33 -6090.835825 0.0196 MDMin: 42 12:14:33 -6090.835837 0.0235 MDMin: 43 12:14:34 -6090.835849 0.0351 MDMin: 44 12:14:34 -6090.835857 0.0349 MDMin: 45 12:14:34 -6090.835863 0.0183 MDMin: 46 12:14:35 -6090.835870 0.0162 MDMin: 47 12:14:35 -6090.835879 0.0272 MDMin: 48 12:14:36 -6090.835886 0.0325 MDMin: 49 12:14:36 -6090.835890 0.0174 MDMin: 50 12:14:37 -6090.835895 0.0129 MDMin: 51 12:14:37 -6090.835901 0.0211 MDMin: 52 12:14:37 -6090.835906 0.0295 MDMin: 53 12:14:38 -6090.835910 0.0190 MDMin: 54 12:14:38 -6090.835912 0.0073 MDMin: 55 12:14:38 -6090.835917 0.0133 MDMin: 56 12:14:39 -6090.835922 0.0291 MDMin: 57 12:14:39 -6090.835924 0.0236 MDMin: 58 12:14:40 -6090.835926 0.0080 MDMin: 59 12:14:40 -6090.835929 0.0097 MDMin: 60 12:14:40 -6090.835932 0.0208 MDMin: 61 12:14:41 -6090.835934 0.0217 MDMin: 62 12:14:41 -6090.835935 0.0076 MDMin: 63 12:14:42 -6090.835937 0.0096 MDMin: 64 12:14:42 -6090.835939 0.0215 MDMin: 65 12:14:43 -6090.835941 0.0259 MDMin: 66 12:14:43 -6090.835941 0.0133 MDMin: 67 12:14:43 -6090.835942 0.0061 MDMin: 68 12:14:43 -6090.835944 0.0162 MDMin: 69 12:14:44 -6090.835945 0.0404 MDMin: 70 12:14:44 -6090.835946 0.0437 MDMin: 71 12:14:45 -6090.835946 0.0285 MDMin: 72 12:14:45 -6090.835947 0.0187 MDMin: 73 12:14:45 -6090.835947 0.0172 MDMin: 74 12:14:46 -6090.835948 0.0249 MDMin: 75 12:14:46 -6090.835949 0.0311 MDMin: 76 12:14:46 -6090.835949 0.0235 MDMin: 77 12:14:47 -6090.835949 0.0176 MDMin: 78 12:14:47 -6090.835950 0.0197 MDMin: 79 12:14:47 -6090.835950 0.0264 MDMin: 80 12:14:47 -6090.835950 0.0295 MDMin: 81 12:14:48 -6090.835951 0.0257 MDMin: 82 12:14:48 -6090.835951 0.0165 MDMin: 83 12:14:48 -6090.835951 0.0157 MDMin: 84 12:14:49 -6090.835952 0.0228 MDMin: 85 12:14:49 -6090.835952 0.0262 MDMin: 86 12:14:50 -6090.835952 0.0167 MDMin: 87 12:14:50 -6090.835952 0.0149 MDMin: 88 12:14:50 -6090.835952 0.0212 MDMin: 89 12:14:50 -6090.835952 0.0239 MDMin: 90 12:14:50 -6090.835953 0.0153 MDMin: 91 12:14:51 -6090.835953 0.0155 MDMin: 92 12:14:51 -6090.835953 0.0176 MDMin: 93 12:14:52 -6090.835953 0.0125 MDMin: 94 12:14:52 -6090.835953 0.0191 MDMin: 95 12:14:52 -6090.835953 0.0209 MDMin: 96 12:14:52 -6090.835953 0.0133 MDMin: 97 12:14:53 -6090.835953 0.0171 MDMin: 98 12:14:53 -6090.835953 0.0179 MDMin: 99 12:14:53 -6090.835953 0.0116 MDMin: 100 12:14:54 -6090.835953 0.0182 MDMin: 101 12:14:54 -6090.835953 0.0192 MDMin: 102 12:14:55 -6090.835953 0.0122 MDMin: 103 12:14:55 -6090.835953 0.0109 MDMin: 104 12:14:55 -6090.835953 0.0081 MDMin: 105 12:14:56 -6090.835953 0.0102 MDMin: 106 12:14:56 -6090.835953 0.0085 MDMin: 107 12:14:56 -6090.835953 0.0221 MDMin: 108 12:14:57 -6090.835953 0.0213 MDMin: 109 12:14:57 -6090.835953 0.0295 MDMin: 110 12:14:57 -6090.835953 0.0188 MDMin: 111 12:14:57 -6090.835953 0.0150 MDMin: 112 12:14:58 -6090.835953 0.0109 MDMin: 113 12:14:58 -6090.835953 0.0075 MDMin: 114 12:14:58 -6090.835953 0.0085 MDMin: 115 12:14:58 -6090.835953 0.0073 MDMin: 116 12:14:59 -6090.835953 0.0082 MDMin: 117 12:14:59 -6090.835953 0.0072 MDMin: 118 12:14:59 -6090.835953 0.0080 MDMin: 119 12:14:59 -6090.835953 0.0072 MDMin: 120 12:15:00 -6090.835953 0.0077 MDMin: 121 12:15:00 -6090.835953 0.0074 MDMin: 122 12:15:00 -6090.835953 0.0216 MDMin: 123 12:15:00 -6090.835953 0.0180 MDMin: 124 12:15:01 -6090.835953 0.0278 MDMin: 125 12:15:01 -6090.835953 0.0385 MDMin: 126 12:15:01 -6090.835953 0.0245 MDMin: 127 12:15:01 -6090.835953 0.0158 MDMin: 128 12:15:02 -6090.835952 0.0100 MDMin: 129 12:15:02 -6090.835952 0.0088 MDMin: 130 12:15:02 -6090.835952 0.0085 MDMin: 131 12:15:02 -6090.835952 0.0091 MDMin: 132 12:15:03 -6090.835952 0.0088 MDMin: 133 12:15:03 -6090.835952 0.0093 MDMin: 134 12:15:03 -6090.835952 0.0090 MDMin: 135 12:15:03 -6090.835952 0.0096 MDMin: 136 12:15:03 -6090.835952 0.0093 MDMin: 137 12:15:04 -6090.835952 0.0099 MDMin: 138 12:15:04 -6090.835952 0.0096 MDMin: 139 12:15:04 -6090.835952 0.0101 MDMin: 140 12:15:04 -6090.835952 0.0099 MDMin: 141 12:15:04 -6090.835951 0.0104 MDMin: 142 12:15:04 -6090.835951 0.0101 MDMin: 143 12:15:04 -6090.835951 0.0107 MDMin: 144 12:15:04 -6090.835951 0.0104 MDMin: 145 12:15:04 -6090.835951 0.0110 MDMin: 146 12:15:05 -6090.835951 0.0107 MDMin: 147 12:15:05 -6090.835951 0.0113 MDMin: 148 12:15:05 -6090.835951 0.0111 MDMin: 149 12:15:05 -6090.835951 0.0117 MDMin: 150 12:15:05 -6090.835951 0.0114 MDMin: 151 12:15:05 -6090.835951 0.0120 MDMin: 152 12:15:05 -6090.835950 0.0117 MDMin: 153 12:15:05 -6090.835950 0.0123 MDMin: 154 12:15:05 -6090.835950 0.0121 MDMin: 155 12:15:06 -6090.835950 0.0127 MDMin: 156 12:15:06 -6090.835950 0.0124 MDMin: 157 12:15:06 -6090.835950 0.0130 MDMin: 158 12:15:06 -6090.835950 0.0127 MDMin: 159 12:15:06 -6090.835950 0.0134 MDMin: 160 12:15:06 -6090.835950 0.0131 MDMin: 161 12:15:06 -6090.835950 0.0129 MDMin: 162 12:15:06 -6090.835949 0.0227 MDMin: 163 12:15:06 -6090.835949 0.0146 MDMin: 164 12:15:07 -6090.835949 0.0278 MDMin: 165 12:15:07 -6090.835949 0.0478 MDMin: 166 12:15:07 -6090.835949 0.0340 MDMin: 167 12:15:07 -6090.835949 0.0219 MDMin: 168 12:15:07 -6090.835949 0.0146 MDMin: 169 12:15:07 -6090.835949 0.0278 MDMin: 170 12:15:07 -6090.835949 0.0203 MDMin: 171 12:15:07 -6090.835948 0.0279 MDMin: 172 12:15:07 -6090.835948 0.0179 MDMin: 173 12:15:08 -6090.835948 0.0269 MDMin: 174 12:15:08 -6090.835948 0.0181 MDMin: 175 12:15:08 -6090.835948 0.0277 MDMin: 176 12:15:08 -6090.835948 0.0189 MDMin: 177 12:15:08 -6090.835948 0.0282 MDMin: 178 12:15:08 -6090.835948 0.0188 MDMin: 179 12:15:08 -6090.835948 0.0177 MDMin: 180 12:15:08 -6090.835948 0.0173 MDMin: 181 12:15:08 -6090.835947 0.0181 MDMin: 182 12:15:09 -6090.835947 0.0177 MDMin: 183 12:15:09 -6090.835947 0.0185 MDMin: 184 12:15:09 -6090.835947 0.0183 MDMin: 185 12:15:09 -6090.835947 0.0266 MDMin: 186 12:15:09 -6090.835947 0.0189 MDMin: 187 12:15:09 -6090.835947 0.0303 MDMin: 188 12:15:09 -6090.835947 0.0492 MDMin: 189 12:15:09 -6090.835947 0.0521 MDMin: 190 12:15:09 -6090.835947 0.0332 MDMin: 191 12:15:09 -6090.835946 0.0214 MDMin: 192 12:15:10 -6090.835946 0.0266 MDMin: 193 12:15:10 -6090.835946 0.0201 MDMin: 194 12:15:10 -6090.835946 0.0294 MDMin: 195 12:15:10 -6090.835946 0.0211 MDMin: 196 12:15:10 -6090.835946 0.0302 MDMin: 197 12:15:10 -6090.835946 0.0210 MDMin: 198 12:15:10 -6090.835946 0.0289 MDMin: 199 12:15:10 -6090.835946 0.0220 MDMin: 200 12:15:10 -6090.835946 0.0298 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 6090.835761 Iterations: 15 Function evaluations: 30 Formation Energy: 3.816361074134875 Migration Energy: 1.8450105328465725 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.8461534049606598, 3.816408517810032] [6, 1.8452363694409541, 3.816377047997321] [7, 1.8450105328465725, 3.816361074134875] [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: [1.8461534049606598, 1.8452363694409541] Fitting Results: (array([1.84397671, 0.27208746]), 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: [1.8452363694409541, 1.8450105328465725] Fitting Results: (array([1.84462643, 0.13174631]), 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: [1.8461534049606598, 1.8452363694409541, 1.8450105328465725] Fitting Results: (array([1.84426798, 0.23135148]), array([1.63736991e-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: [3.816408517810032, 3.816377047997321] Fitting Results: (array([3.81633382, 0.0093372 ]), 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: [3.816377047997321, 3.816361074134875] Fitting Results: (array([3.81633391, 0.00931867]), 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: [3.816408517810032, 3.816377047997321, 3.816361074134875] Fitting Results: (array([3.81633386, 0.00933182]), array([2.85256924e-16]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.8446264328120336, 0.0003584562650766898] Vacancy Formation Energy: [3.8163339059908714, 4.7313041040553117e-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" 1.8446264328120336 "source-unit" "eV" "source-std-uncert-value" 0.0003584562650766898 } "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" 3.1433900296688084 "source-unit" "angstrom" } "host-b" { "source-value" 3.1433900296688084 "source-unit" "angstrom" } "host-c" { "source-value" 3.1433900296688084 "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" 3.8163339059908714 "source-unit" "eV" "source-std-uncert-value" 4.7313041040553117e-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" 3.1433900296688084 "source-unit" "angstrom" } "host-b" { "source-value" 3.1433900296688084 "source-unit" "angstrom" } "host-c" { "source-value" 3.1433900296688084 "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" -17.799991628018134 "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" 3.1433900296688084 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1433900296688084 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1433900296688084 "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" ] } } ]