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_2013EAM3_W__MO_706622909913_000 bcc [3.187376655638218] 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 12:08:15 -2209.219235 4.3231 MDMin: 1 12:08:17 -2210.282828 2.4826 MDMin: 2 12:08:17 -2210.289534 4.5384 MDMin: 3 12:08:18 -2210.388352 3.8211 MDMin: 4 12:08:19 -2210.477677 1.9581 MDMin: 5 12:08:20 -2210.510881 1.3195 MDMin: 6 12:08:20 -2210.530465 1.8148 MDMin: 7 12:08:21 -2210.408226 3.2112 MDMin: 8 12:08:22 -2210.376300 3.7097 MDMin: 9 12:08:22 -2210.527710 2.8131 MDMin: 10 12:08:23 -2210.543791 1.4541 MDMin: 11 12:08:23 -2210.544954 0.4533 MDMin: 12 12:08:24 -2210.547173 0.8683 MDMin: 13 12:08:24 -2210.548175 1.2632 MDMin: 14 12:08:25 -2210.548765 1.1101 MDMin: 15 12:08:26 -2210.549148 1.2738 MDMin: 16 12:08:26 -2210.549403 0.6621 MDMin: 17 12:08:27 -2210.549621 0.3209 MDMin: 18 12:08:28 -2210.549839 0.3647 MDMin: 19 12:08:28 -2210.550051 0.4723 MDMin: 20 12:08:29 -2210.550217 0.6287 MDMin: 21 12:08:30 -2210.550347 0.7196 MDMin: 22 12:08:31 -2210.550451 0.7160 MDMin: 23 12:08:31 -2210.550535 0.5090 MDMin: 24 12:08:32 -2210.550611 0.4864 MDMin: 25 12:08:33 -2210.550679 0.4659 MDMin: 26 12:08:33 -2210.550741 0.4624 MDMin: 27 12:08:34 -2210.550799 0.5004 MDMin: 28 12:08:35 -2210.550852 0.5611 MDMin: 29 12:08:36 -2210.550900 0.5979 MDMin: 30 12:08:37 -2210.550942 0.6180 MDMin: 31 12:08:37 -2210.550979 0.5403 MDMin: 32 12:08:38 -2210.551011 0.4803 MDMin: 33 12:08:38 -2210.551040 0.4398 MDMin: 34 12:08:39 -2210.551067 0.4089 MDMin: 35 12:08:40 -2210.551092 0.3936 MDMin: 36 12:08:41 -2210.551114 0.3792 MDMin: 37 12:08:42 -2210.551135 0.3813 MDMin: 38 12:08:42 -2210.551155 0.3939 MDMin: 39 12:08:43 -2210.551173 0.4154 MDMin: 40 12:08:43 -2210.551189 0.4470 MDMin: 41 12:08:44 -2210.551204 0.4735 MDMin: 42 12:08:45 -2210.551218 0.5098 MDMin: 43 12:08:46 -2210.551230 0.5612 MDMin: 44 12:08:46 -2210.551242 0.6847 MDMin: 45 12:08:47 -2210.551254 1.0023 MDMin: 46 12:08:48 -2210.551266 2.0675 MDMin: 47 12:08:49 -2210.520572 4.0824 MDMin: 48 12:08:50 -2210.091726 5.4401 MDMin: 49 12:08:50 -2209.411955 6.1149 MDMin: 50 12:08:51 -2209.506492 5.3317 MDMin: 51 12:08:52 -2209.591839 4.8974 MDMin: 52 12:08:53 -2210.140133 4.4370 MDMin: 53 12:08:54 -2210.372861 4.1333 MDMin: 54 12:08:55 -2210.328242 5.3900 MDMin: 55 12:08:55 -2210.076097 5.3156 MDMin: 56 12:08:56 -2210.170445 5.3042 MDMin: 57 12:08:57 -2210.055858 4.3331 MDMin: 58 12:08:58 -2209.992445 4.3202 MDMin: 59 12:08:59 -2210.429350 2.4505 MDMin: 60 12:08:59 -2210.510404 1.0743 MDMin: 61 12:09:00 -2210.547850 0.8675 MDMin: 62 12:09:01 -2210.542826 1.8763 MDMin: 63 12:09:02 -2210.530261 2.7344 MDMin: 64 12:09:03 -2210.496052 3.8986 MDMin: 65 12:09:03 -2210.451755 4.4082 MDMin: 66 12:09:05 -2210.405788 4.3643 MDMin: 67 12:09:05 -2210.411301 3.5768 MDMin: 68 12:09:06 -2210.482402 1.3782 MDMin: 69 12:09:07 -2210.521903 0.6073 MDMin: 70 12:09:07 -2210.541470 1.5472 MDMin: 71 12:09:08 -2210.476117 3.2074 MDMin: 72 12:09:09 -2210.036314 5.4564 MDMin: 73 12:09:09 -2209.790994 6.1870 MDMin: 74 12:09:10 -2210.007076 4.1931 MDMin: 75 12:09:11 -2210.272156 3.9571 MDMin: 76 12:09:11 -2210.490487 3.7006 MDMin: 77 12:09:12 -2210.519880 2.4819 MDMin: 78 12:09:12 -2210.534951 2.0829 MDMin: 79 12:09:13 -2210.542690 1.6925 MDMin: 80 12:09:13 -2210.535837 2.0064 MDMin: 81 12:09:14 -2210.504433 2.9779 MDMin: 82 12:09:15 -2210.437247 4.8057 MDMin: 83 12:09:16 -2210.062297 5.8505 MDMin: 84 12:09:17 -2209.830836 5.4340 MDMin: 85 12:09:17 -2210.054979 4.4549 MDMin: 86 12:09:18 -2210.289421 4.0176 MDMin: 87 12:09:19 -2210.500219 3.6413 MDMin: 88 12:09:19 -2210.531258 3.0880 MDMin: 89 12:09:20 -2210.549696 3.2006 MDMin: 90 12:09:20 -2210.548834 3.3582 MDMin: 91 12:09:21 -2210.544991 3.4730 MDMin: 92 12:09:21 -2210.541938 3.7376 MDMin: 93 12:09:22 -2210.547448 2.6567 MDMin: 94 12:09:23 -2210.551202 1.1790 MDMin: 95 12:09:23 -2210.550850 1.1139 MDMin: 96 12:09:23 -2210.499119 2.7981 MDMin: 97 12:09:24 -2210.193365 5.0071 MDMin: 98 12:09:24 -2209.907345 4.8864 MDMin: 99 12:09:24 -2210.209744 3.6971 MDMin: 100 12:09:25 -2210.333252 3.9208 MDMin: 101 12:09:25 -2210.217140 4.0326 MDMin: 102 12:09:26 -2210.322000 4.3704 MDMin: 103 12:09:26 -2210.405830 2.6518 MDMin: 104 12:09:27 -2210.491436 2.2279 MDMin: 105 12:09:28 -2210.517756 2.0688 MDMin: 106 12:09:28 -2210.531515 1.8612 MDMin: 107 12:09:29 -2210.548239 1.5888 MDMin: 108 12:09:30 -2210.549015 0.9218 MDMin: 109 12:09:30 -2210.550145 0.5395 MDMin: 110 12:09:31 -2210.546150 0.8681 MDMin: 111 12:09:31 -2210.540201 1.7313 MDMin: 112 12:09:32 -2210.533161 2.5522 MDMin: 113 12:09:33 -2210.371662 4.0163 MDMin: 114 12:09:34 -2210.003858 4.8139 MDMin: 115 12:09:34 -2209.963837 4.4077 MDMin: 116 12:09:35 -2210.286121 4.0387 MDMin: 117 12:09:35 -2210.352624 3.4153 MDMin: 118 12:09:36 -2210.494860 1.5180 MDMin: 119 12:09:36 -2210.546808 0.5720 MDMin: 120 12:09:36 -2210.542333 1.0094 MDMin: 121 12:09:37 -2210.515629 2.1105 MDMin: 122 12:09:37 -2210.462846 3.1957 MDMin: 123 12:09:37 -2210.374167 4.2465 MDMin: 124 12:09:37 -2210.321473 4.4695 MDMin: 125 12:09:38 -2210.263491 4.3069 MDMin: 126 12:09:39 -2210.280387 4.1684 MDMin: 127 12:09:40 -2210.403333 3.0748 MDMin: 128 12:09:40 -2210.482031 2.1115 MDMin: 129 12:09:41 -2210.520869 1.2308 MDMin: 130 12:09:42 -2210.538622 0.6189 MDMin: 131 12:09:43 -2210.544456 2.3503 MDMin: 132 12:09:43 -2210.525078 4.0264 MDMin: 133 12:09:44 -2210.389841 4.4448 MDMin: 134 12:09:44 -2210.134144 4.6412 MDMin: 135 12:09:45 -2210.254067 4.4068 MDMin: 136 12:09:46 -2210.285244 4.1069 MDMin: 137 12:09:46 -2210.458672 3.9123 MDMin: 138 12:09:47 -2210.520772 2.9241 MDMin: 139 12:09:47 -2210.541286 1.7097 MDMin: 140 12:09:48 -2210.538109 2.6045 MDMin: 141 12:09:49 -2210.412214 4.9517 MDMin: 142 12:09:49 -2210.038699 4.9005 MDMin: 143 12:09:50 -2209.446726 5.5245 MDMin: 144 12:09:51 -2210.196956 4.3527 MDMin: 145 12:09:51 -2210.350202 4.0428 MDMin: 146 12:09:52 -2210.476415 1.7060 MDMin: 147 12:09:52 -2210.516757 0.6449 MDMin: 148 12:09:53 -2210.534553 1.7338 MDMin: 149 12:09:53 -2210.457209 4.2604 MDMin: 150 12:09:54 -2210.083090 7.2001 MDMin: 151 12:09:54 -2209.334664 7.1787 MDMin: 152 12:09:55 -2209.868077 7.0827 MDMin: 153 12:09:55 -2210.301963 3.5161 MDMin: 154 12:09:56 -2210.412840 3.3771 MDMin: 155 12:09:57 -2210.483754 4.6394 MDMin: 156 12:09:57 -2210.505147 4.6880 MDMin: 157 12:09:58 -2210.319690 4.9724 MDMin: 158 12:09:58 -2210.516743 4.4083 MDMin: 159 12:09:59 -2210.534500 3.5984 MDMin: 160 12:10:00 -2210.541535 3.3875 MDMin: 161 12:10:00 -2210.547385 3.4679 MDMin: 162 12:10:01 -2210.541971 4.1747 MDMin: 163 12:10:01 -2210.536563 5.1376 MDMin: 164 12:10:01 -2210.523089 4.6702 MDMin: 165 12:10:02 -2210.528272 3.9458 MDMin: 166 12:10:02 -2210.533146 3.3596 MDMin: 167 12:10:03 -2210.544469 2.4196 MDMin: 168 12:10:04 -2210.550034 0.9763 MDMin: 169 12:10:05 -2210.536955 1.6781 MDMin: 170 12:10:06 -2210.420599 3.0962 MDMin: 171 12:10:06 -2210.096283 4.4520 MDMin: 172 12:10:07 -2209.922002 5.5923 MDMin: 173 12:10:08 -2210.175356 4.4598 MDMin: 174 12:10:09 -2210.398506 2.4290 MDMin: 175 12:10:09 -2210.492156 1.4382 MDMin: 176 12:10:09 -2210.528385 0.9999 MDMin: 177 12:10:09 -2210.513401 2.2438 MDMin: 178 12:10:09 -2210.423641 3.4858 MDMin: 179 12:10:10 -2210.280125 4.2033 MDMin: 180 12:10:10 -2210.085547 5.1652 MDMin: 181 12:10:11 -2210.233563 4.0978 MDMin: 182 12:10:12 -2210.341233 3.1207 MDMin: 183 12:10:12 -2210.459577 1.8987 MDMin: 184 12:10:13 -2210.511846 0.7452 MDMin: 185 12:10:14 -2210.530530 1.6600 MDMin: 186 12:10:15 -2210.454300 3.1982 MDMin: 187 12:10:15 -2210.190404 4.9123 MDMin: 188 12:10:16 -2209.745715 5.1528 MDMin: 189 12:10:17 -2210.244967 3.7829 MDMin: 190 12:10:17 -2210.381213 3.6897 MDMin: 191 12:10:18 -2210.355773 4.0663 MDMin: 192 12:10:19 -2210.276506 3.9310 MDMin: 193 12:10:19 -2210.363811 3.9797 MDMin: 194 12:10:20 -2210.465453 1.5816 MDMin: 195 12:10:20 -2210.513602 0.7487 MDMin: 196 12:10:21 -2210.528861 1.5099 MDMin: 197 12:10:22 -2210.486042 2.6843 MDMin: 198 12:10:22 -2210.363238 3.7095 MDMin: 199 12:10:23 -2210.114517 4.3351 MDMin: 200 12:10:24 -2210.268516 3.8058 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2210.250296 Iterations: 18 Function evaluations: 36 Formation Energy: 4.36411102782813 Migration Energy: 1.2924414243170759 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:10:32 -3828.876527 4.3220 MDMin: 1 12:10:32 -3829.942119 2.4946 MDMin: 2 12:10:33 -3829.933019 4.5549 MDMin: 3 12:10:33 -3830.044232 3.8649 MDMin: 4 12:10:33 -3830.135791 2.0386 MDMin: 5 12:10:34 -3830.169428 1.2464 MDMin: 6 12:10:34 -3830.189301 1.8211 MDMin: 7 12:10:35 -3830.060994 3.2918 MDMin: 8 12:10:36 -3830.013513 3.7593 MDMin: 9 12:10:37 -3830.186544 3.0947 MDMin: 10 12:10:38 -3830.202439 1.7504 MDMin: 11 12:10:38 -3830.203561 0.4808 MDMin: 12 12:10:39 -3830.205674 0.9270 MDMin: 13 12:10:39 -3830.206743 1.3314 MDMin: 14 12:10:40 -3830.207371 1.1691 MDMin: 15 12:10:40 -3830.199342 1.5678 MDMin: 16 12:10:41 -3830.208056 0.7927 MDMin: 17 12:10:41 -3830.208291 0.3212 MDMin: 18 12:10:42 -3830.208531 0.3516 MDMin: 19 12:10:43 -3830.208770 0.6005 MDMin: 20 12:10:44 -3830.208967 0.8944 MDMin: 21 12:10:44 -3830.209119 0.9426 MDMin: 22 12:10:45 -3830.209242 0.8479 MDMin: 23 12:10:46 -3830.209343 0.5484 MDMin: 24 12:10:47 -3830.209435 0.4061 MDMin: 25 12:10:47 -3830.209519 0.3667 MDMin: 26 12:10:48 -3830.209596 0.3278 MDMin: 27 12:10:49 -3830.209671 0.3828 MDMin: 28 12:10:50 -3830.209745 0.4707 MDMin: 29 12:10:51 -3830.209812 0.5843 MDMin: 30 12:10:51 -3830.209873 0.6836 MDMin: 31 12:10:52 -3830.209925 0.6317 MDMin: 32 12:10:52 -3830.209971 0.5446 MDMin: 33 12:10:53 -3830.210014 0.4667 MDMin: 34 12:10:53 -3830.210053 0.4140 MDMin: 35 12:10:54 -3830.210090 0.3937 MDMin: 36 12:10:54 -3830.210124 0.3714 MDMin: 37 12:10:55 -3830.210157 0.3708 MDMin: 38 12:10:56 -3830.210187 0.3789 MDMin: 39 12:10:57 -3830.210216 0.4045 MDMin: 40 12:10:58 -3830.210244 0.4393 MDMin: 41 12:10:58 -3830.210269 0.4672 MDMin: 42 12:10:59 -3830.210293 0.4928 MDMin: 43 12:10:59 -3830.210314 0.4998 MDMin: 44 12:11:00 -3830.210334 0.5212 MDMin: 45 12:11:01 -3830.210352 0.5861 MDMin: 46 12:11:02 -3830.210371 0.7799 MDMin: 47 12:11:03 -3830.210391 1.2388 MDMin: 48 12:11:04 -3830.210411 2.5707 MDMin: 49 12:11:04 -3830.088659 4.1208 MDMin: 50 12:11:05 -3829.545392 5.4095 MDMin: 51 12:11:05 -3829.105977 6.1332 MDMin: 52 12:11:06 -3829.236709 5.3851 MDMin: 53 12:11:06 -3829.424871 5.3241 MDMin: 54 12:11:07 -3829.914408 4.6047 MDMin: 55 12:11:08 -3829.675752 5.2924 MDMin: 56 12:11:09 -3829.643867 5.7638 MDMin: 57 12:11:09 -3830.079854 3.5258 MDMin: 58 12:11:10 -3830.021985 4.1285 MDMin: 59 12:11:11 -3829.803100 5.4414 MDMin: 60 12:11:11 -3829.912276 5.4895 MDMin: 61 12:11:12 -3829.663197 4.9275 MDMin: 62 12:11:13 -3829.765724 4.3761 MDMin: 63 12:11:13 -3829.908289 4.0552 MDMin: 64 12:11:14 -3830.195242 3.7981 MDMin: 65 12:11:15 -3830.205526 2.1757 MDMin: 66 12:11:15 -3830.204514 1.6746 MDMin: 67 12:11:16 -3830.195913 2.3362 MDMin: 68 12:11:16 -3830.084258 4.0782 MDMin: 69 12:11:17 -3829.546848 5.2402 MDMin: 70 12:11:17 -3829.775489 4.6170 MDMin: 71 12:11:18 -3829.855159 4.1517 MDMin: 72 12:11:19 -3830.149780 3.6938 MDMin: 73 12:11:19 -3830.190386 1.5101 MDMin: 74 12:11:20 -3830.200929 1.2600 MDMin: 75 12:11:21 -3830.204612 3.8211 MDMin: 76 12:11:21 -3829.681675 5.4900 MDMin: 77 12:11:22 -3829.872446 4.7732 MDMin: 78 12:11:22 -3829.826851 4.1554 MDMin: 79 12:11:23 -3830.102527 4.1071 MDMin: 80 12:11:23 -3830.199143 3.9087 MDMin: 81 12:11:24 -3830.206906 1.5525 MDMin: 82 12:11:24 -3830.208937 0.8526 MDMin: 83 12:11:25 -3830.199125 2.9302 MDMin: 84 12:11:25 -3829.980985 5.0691 MDMin: 85 12:11:25 -3829.435011 5.3289 MDMin: 86 12:11:26 -3829.344790 6.2544 MDMin: 87 12:11:27 -3829.397058 6.6930 MDMin: 88 12:11:27 -3829.909971 5.1963 MDMin: 89 12:11:28 -3830.061608 4.0154 MDMin: 90 12:11:28 -3830.112940 4.5757 MDMin: 91 12:11:29 -3830.059349 4.8162 MDMin: 92 12:11:29 -3830.083203 4.0808 MDMin: 93 12:11:29 -3830.174397 4.0190 MDMin: 94 12:11:30 -3829.839495 4.6820 MDMin: 95 12:11:31 -3829.765089 5.1564 MDMin: 96 12:11:32 -3830.108297 3.5414 MDMin: 97 12:11:32 -3830.201755 3.6423 MDMin: 98 12:11:33 -3830.190507 1.9499 MDMin: 99 12:11:33 -3830.196744 1.5205 MDMin: 100 12:11:34 -3830.142099 2.5115 MDMin: 101 12:11:34 -3830.009948 3.9812 MDMin: 102 12:11:35 -3829.700414 5.1360 MDMin: 103 12:11:35 -3829.522551 4.3090 MDMin: 104 12:11:36 -3829.989182 2.4534 MDMin: 105 12:11:37 -3830.116338 2.7054 MDMin: 106 12:11:38 -3830.114910 2.7484 MDMin: 107 12:11:38 -3830.167111 0.8884 MDMin: 108 12:11:39 -3830.197763 0.7417 MDMin: 109 12:11:39 -3830.195917 1.5629 MDMin: 110 12:11:40 -3830.159106 3.5886 MDMin: 111 12:11:41 -3829.983797 4.9482 MDMin: 112 12:11:41 -3829.874069 4.7717 MDMin: 113 12:11:42 -3829.908600 4.2166 MDMin: 114 12:11:42 -3830.191209 4.0773 MDMin: 115 12:11:43 -3830.201723 3.8504 MDMin: 116 12:11:44 -3830.207209 1.3417 MDMin: 117 12:11:44 -3830.209489 0.7012 MDMin: 118 12:11:45 -3830.160809 3.1867 MDMin: 119 12:11:46 -3829.746929 5.6662 MDMin: 120 12:11:46 -3829.030130 5.6802 MDMin: 121 12:11:47 -3829.497413 4.6630 MDMin: 122 12:11:48 -3829.861669 4.1389 MDMin: 123 12:11:48 -3829.915028 4.5919 MDMin: 124 12:11:49 -3829.821991 4.2117 MDMin: 125 12:11:50 -3830.121957 1.7917 MDMin: 126 12:11:50 -3830.181229 0.6387 MDMin: 127 12:11:51 -3830.202919 1.3214 MDMin: 128 12:11:52 -3830.176105 2.4432 MDMin: 129 12:11:52 -3830.079044 4.4706 MDMin: 130 12:11:53 -3829.769882 6.2513 MDMin: 131 12:11:54 -3829.747623 7.0296 MDMin: 132 12:11:54 -3829.886356 5.1428 MDMin: 133 12:11:54 -3830.074610 4.0325 MDMin: 134 12:11:55 -3830.144867 2.0730 MDMin: 135 12:11:56 -3830.178679 1.7235 MDMin: 136 12:11:56 -3830.174081 2.5381 MDMin: 137 12:11:57 -3830.043700 3.5413 MDMin: 138 12:11:57 -3830.021727 3.8822 MDMin: 139 12:11:58 -3829.969656 4.0760 MDMin: 140 12:11:58 -3829.998332 3.6954 MDMin: 141 12:11:59 -3830.096838 2.6024 MDMin: 142 12:11:59 -3830.164910 1.8119 MDMin: 143 12:12:00 -3830.200298 1.0194 MDMin: 144 12:12:00 -3830.210855 0.7241 MDMin: 145 12:12:00 -3830.210606 0.7166 MDMin: 146 12:12:00 -3830.209666 1.0880 MDMin: 147 12:12:01 -3830.199937 1.7837 MDMin: 148 12:12:02 -3830.141707 2.6068 MDMin: 149 12:12:03 -3829.938231 4.1904 MDMin: 150 12:12:03 -3829.554918 5.1406 MDMin: 151 12:12:04 -3829.849874 4.2795 MDMin: 152 12:12:05 -3829.927355 3.6956 MDMin: 153 12:12:06 -3830.065590 3.6345 MDMin: 154 12:12:07 -3830.155436 1.6410 MDMin: 155 12:12:07 -3830.204196 0.8580 MDMin: 156 12:12:07 -3830.208250 1.4830 MDMin: 157 12:12:08 -3830.172815 2.9527 MDMin: 158 12:12:08 -3830.009966 3.9909 MDMin: 159 12:12:09 -3829.721322 4.2956 MDMin: 160 12:12:09 -3829.506224 4.6690 MDMin: 161 12:12:10 -3829.823783 4.2148 MDMin: 162 12:12:10 -3829.962450 3.7876 MDMin: 163 12:12:11 -3830.159330 2.7953 MDMin: 164 12:12:12 -3830.209637 1.3206 MDMin: 165 12:12:12 -3830.209666 0.7582 MDMin: 166 12:12:12 -3830.198538 1.4140 MDMin: 167 12:12:12 -3830.162582 2.3562 MDMin: 168 12:12:12 -3830.087717 3.9610 MDMin: 169 12:12:12 -3829.849449 6.3983 MDMin: 170 12:12:12 -3829.378222 5.3203 MDMin: 171 12:12:13 -3829.888519 4.6813 MDMin: 172 12:12:13 -3830.054563 3.5115 MDMin: 173 12:12:13 -3830.154134 2.3399 MDMin: 174 12:12:13 -3830.180435 1.5895 MDMin: 175 12:12:13 -3830.192925 0.5181 MDMin: 176 12:12:13 -3830.205210 1.1863 MDMin: 177 12:12:13 -3830.206618 2.1463 MDMin: 178 12:12:13 -3830.148766 3.9086 MDMin: 179 12:12:13 -3829.672792 4.3827 MDMin: 180 12:12:14 -3829.701303 4.3158 MDMin: 181 12:12:14 -3829.764555 4.2504 MDMin: 182 12:12:14 -3830.117818 3.7098 MDMin: 183 12:12:14 -3830.204085 3.7217 MDMin: 184 12:12:14 -3830.209080 4.2703 MDMin: 185 12:12:14 -3830.074601 4.2885 MDMin: 186 12:12:15 -3830.013737 4.4243 MDMin: 187 12:12:16 -3830.106026 3.7541 MDMin: 188 12:12:16 -3829.874226 4.1145 MDMin: 189 12:12:17 -3830.169103 3.6717 MDMin: 190 12:12:17 -3830.206053 2.7298 MDMin: 191 12:12:18 -3830.207265 2.3612 MDMin: 192 12:12:18 -3830.204819 3.4615 MDMin: 193 12:12:19 -3830.084205 4.3075 MDMin: 194 12:12:19 -3830.056339 4.2025 MDMin: 195 12:12:20 -3830.185490 3.0337 MDMin: 196 12:12:20 -3830.202559 4.1574 MDMin: 197 12:12:21 -3830.045718 4.5744 MDMin: 198 12:12:21 -3829.900892 5.1638 MDMin: 199 12:12:22 -3830.180700 3.1760 MDMin: 200 12:12:22 -3830.192332 3.4629 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3830.172080 Iterations: 16 Function evaluations: 32 Formation Energy: 4.36397712244252 Migration Energy: 1.0296133299148096 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:12:26 -6089.278861 4.3215 MDMin: 1 12:12:27 -6090.345019 2.4982 MDMin: 2 12:12:27 -6090.332085 4.5597 MDMin: 3 12:12:28 -6090.445596 3.8864 MDMin: 4 12:12:28 -6090.538616 2.0676 MDMin: 5 12:12:29 -6090.572552 1.2201 MDMin: 6 12:12:29 -6090.592362 1.8257 MDMin: 7 12:12:30 -6090.462937 3.3216 MDMin: 8 12:12:30 -6090.405215 3.7835 MDMin: 9 12:12:31 -6090.588102 3.2142 MDMin: 10 12:12:31 -6090.605418 1.8726 MDMin: 11 12:12:32 -6090.606520 0.4909 MDMin: 12 12:12:32 -6090.608565 0.9624 MDMin: 13 12:12:33 -6090.609636 1.3422 MDMin: 14 12:12:33 -6090.610256 1.2612 MDMin: 15 12:12:34 -6090.593223 1.7376 MDMin: 16 12:12:34 -6090.610932 0.8551 MDMin: 17 12:12:35 -6090.611163 0.3165 MDMin: 18 12:12:36 -6090.611400 0.4328 MDMin: 19 12:12:36 -6090.611633 0.7776 MDMin: 20 12:12:37 -6090.611831 1.1027 MDMin: 21 12:12:37 -6090.611984 1.0432 MDMin: 22 12:12:38 -6090.612107 0.7866 MDMin: 23 12:12:39 -6090.612212 0.5296 MDMin: 24 12:12:40 -6090.612308 0.4066 MDMin: 25 12:12:40 -6090.612397 0.3696 MDMin: 26 12:12:41 -6090.612481 0.3441 MDMin: 27 12:12:42 -6090.612564 0.4054 MDMin: 28 12:12:43 -6090.612646 0.5031 MDMin: 29 12:12:43 -6090.612719 0.6192 MDMin: 30 12:12:43 -6090.612786 0.7038 MDMin: 31 12:12:44 -6090.612843 0.6121 MDMin: 32 12:12:45 -6090.612895 0.5232 MDMin: 33 12:12:45 -6090.612944 0.4569 MDMin: 34 12:12:46 -6090.612990 0.4077 MDMin: 35 12:12:46 -6090.613033 0.3904 MDMin: 36 12:12:46 -6090.613074 0.3693 MDMin: 37 12:12:47 -6090.613113 0.3790 MDMin: 38 12:12:48 -6090.613151 0.4031 MDMin: 39 12:12:48 -6090.613188 0.4459 MDMin: 40 12:12:49 -6090.613222 0.4975 MDMin: 41 12:12:49 -6090.613254 0.5326 MDMin: 42 12:12:50 -6090.613284 0.5681 MDMin: 43 12:12:50 -6090.613312 0.6239 MDMin: 44 12:12:51 -6090.613340 0.8230 MDMin: 45 12:12:52 -6090.613371 1.8300 MDMin: 46 12:12:52 -6090.472069 3.9706 MDMin: 47 12:12:53 -6089.804388 5.8187 MDMin: 48 12:12:54 -6089.606998 5.3315 MDMin: 49 12:12:54 -6089.672119 4.6764 MDMin: 50 12:12:55 -6089.918358 4.3435 MDMin: 51 12:12:55 -6090.429482 3.8116 MDMin: 52 12:12:56 -6090.446163 5.2382 MDMin: 53 12:12:56 -6090.236509 5.3068 MDMin: 54 12:12:57 -6089.599890 5.5864 MDMin: 55 12:12:58 -6090.048277 4.2627 MDMin: 56 12:12:58 -6090.316094 3.5807 MDMin: 57 12:12:59 -6090.493696 1.9892 MDMin: 58 12:13:00 -6090.557090 0.8458 MDMin: 59 12:13:00 -6090.554135 2.6944 MDMin: 60 12:13:01 -6090.130545 6.7542 MDMin: 61 12:13:02 -6089.229076 6.2106 MDMin: 62 12:13:02 -6089.918003 4.3775 MDMin: 63 12:13:03 -6090.203956 4.3136 MDMin: 64 12:13:03 -6090.340665 3.5269 MDMin: 65 12:13:04 -6090.324817 3.6512 MDMin: 66 12:13:04 -6090.490790 2.2904 MDMin: 67 12:13:05 -6090.566480 0.6863 MDMin: 68 12:13:05 -6090.599884 1.5251 MDMin: 69 12:13:06 -6090.526485 3.9967 MDMin: 70 12:13:07 -6090.178819 7.0627 MDMin: 71 12:13:07 -6089.306118 6.6720 MDMin: 72 12:13:07 -6089.689948 6.9687 MDMin: 73 12:13:08 -6089.834487 6.9575 MDMin: 74 12:13:08 -6090.337936 5.2685 MDMin: 75 12:13:09 -6090.255756 4.7746 MDMin: 76 12:13:09 -6090.318236 4.6721 MDMin: 77 12:13:10 -6090.112400 4.1835 MDMin: 78 12:13:11 -6090.529105 1.8414 MDMin: 79 12:13:11 -6090.571039 1.4149 MDMin: 80 12:13:12 -6090.585092 2.0687 MDMin: 81 12:13:12 -6090.503130 3.6503 MDMin: 82 12:13:13 -6090.090732 5.1656 MDMin: 83 12:13:13 -6089.808736 5.1502 MDMin: 84 12:13:14 -6089.975328 4.5860 MDMin: 85 12:13:15 -6090.171862 4.1367 MDMin: 86 12:13:15 -6090.485682 3.3855 MDMin: 87 12:13:16 -6090.577485 2.9199 MDMin: 88 12:13:17 -6090.612882 1.5357 MDMin: 89 12:13:17 -6090.612540 1.5909 MDMin: 90 12:13:18 -6090.567497 2.5560 MDMin: 91 12:13:18 -6090.372830 4.2154 MDMin: 92 12:13:19 -6089.897186 4.6511 MDMin: 93 12:13:20 -6090.376172 3.4048 MDMin: 94 12:13:20 -6090.454264 3.2013 MDMin: 95 12:13:21 -6090.571566 2.3089 MDMin: 96 12:13:22 -6090.613048 2.6987 MDMin: 97 12:13:22 -6090.548446 4.2480 MDMin: 98 12:13:23 -6090.162998 4.6516 MDMin: 99 12:13:23 -6089.900994 5.0277 MDMin: 100 12:13:24 -6090.043719 4.2287 MDMin: 101 12:13:24 -6090.348902 4.1475 MDMin: 102 12:13:25 -6090.474789 4.0645 MDMin: 103 12:13:26 -6090.606381 2.5608 MDMin: 104 12:13:26 -6090.594598 3.6502 MDMin: 105 12:13:27 -6090.270826 4.6262 MDMin: 106 12:13:28 -6089.987061 5.0581 MDMin: 107 12:13:28 -6090.132503 4.2104 MDMin: 108 12:13:29 -6090.345267 4.1347 MDMin: 109 12:13:30 -6090.450963 3.5273 MDMin: 110 12:13:31 -6090.591526 1.2949 MDMin: 111 12:13:31 -6090.613519 0.7212 MDMin: 112 12:13:31 -6090.609986 1.8949 MDMin: 113 12:13:32 -6090.598327 3.7135 MDMin: 114 12:13:32 -6090.390156 4.9135 MDMin: 115 12:13:33 -6090.176021 4.8185 MDMin: 116 12:13:34 -6089.811149 4.8855 MDMin: 117 12:13:34 -6090.287819 4.1860 MDMin: 118 12:13:35 -6090.396021 4.0842 MDMin: 119 12:13:35 -6090.606404 1.4425 MDMin: 120 12:13:35 -6090.610475 0.6638 MDMin: 121 12:13:36 -6090.606951 1.1592 MDMin: 122 12:13:37 -6090.584136 2.1225 MDMin: 123 12:13:37 -6090.550534 3.1505 MDMin: 124 12:13:37 -6090.486098 3.9109 MDMin: 125 12:13:38 -6090.371767 5.0271 MDMin: 126 12:13:38 -6090.317437 5.9976 MDMin: 127 12:13:39 -6090.290033 5.2530 MDMin: 128 12:13:39 -6090.455547 4.2868 MDMin: 129 12:13:40 -6090.547604 4.4116 MDMin: 130 12:13:40 -6090.577064 2.8878 MDMin: 131 12:13:41 -6090.592198 1.4664 MDMin: 132 12:13:41 -6090.601574 0.5155 MDMin: 133 12:13:42 -6090.577186 1.9023 MDMin: 134 12:13:42 -6090.481649 3.8652 MDMin: 135 12:13:43 -6090.156529 6.9222 MDMin: 136 12:13:44 -6089.502647 5.2552 MDMin: 137 12:13:44 -6090.207561 4.5751 MDMin: 138 12:13:45 -6090.428753 3.7567 MDMin: 139 12:13:45 -6090.422339 4.3411 MDMin: 140 12:13:46 -6090.463636 3.5698 MDMin: 141 12:13:46 -6090.537957 2.3371 MDMin: 142 12:13:47 -6090.572874 2.4586 MDMin: 143 12:13:48 -6090.596716 2.8872 MDMin: 144 12:13:48 -6090.603333 3.7889 MDMin: 145 12:13:49 -6090.603452 2.7577 MDMin: 146 12:13:50 -6090.609736 2.1463 MDMin: 147 12:13:50 -6090.611157 0.8926 MDMin: 148 12:13:50 -6090.611878 0.5801 MDMin: 149 12:13:51 -6090.608267 1.9969 MDMin: 150 12:13:52 -6090.590237 3.4942 MDMin: 151 12:13:52 -6090.480249 4.4890 MDMin: 152 12:13:53 -6090.266500 4.6202 MDMin: 153 12:13:53 -6090.512773 4.2758 MDMin: 154 12:13:54 -6090.552684 3.6881 MDMin: 155 12:13:54 -6090.590028 0.8994 MDMin: 156 12:13:55 -6090.603092 0.5720 MDMin: 157 12:13:56 -6090.608313 1.8885 MDMin: 158 12:13:56 -6090.601162 3.9258 MDMin: 159 12:13:57 -6090.352289 5.0685 MDMin: 160 12:13:57 -6090.594473 4.2579 MDMin: 161 12:13:58 -6090.605893 3.1539 MDMin: 162 12:13:59 -6090.610645 1.3450 MDMin: 163 12:13:59 -6090.612113 0.4803 MDMin: 164 12:14:00 -6090.600525 1.0536 MDMin: 165 12:14:00 -6090.566745 2.4153 MDMin: 166 12:14:01 -6090.431830 4.5385 MDMin: 167 12:14:01 -6089.991338 4.7850 MDMin: 168 12:14:02 -6090.325004 3.5036 MDMin: 169 12:14:02 -6090.506592 2.6832 MDMin: 170 12:14:03 -6090.544760 2.1147 MDMin: 171 12:14:03 -6090.571495 1.1378 MDMin: 172 12:14:04 -6090.590635 0.7973 MDMin: 173 12:14:04 -6090.596106 0.8661 MDMin: 174 12:14:04 -6090.599963 0.8740 MDMin: 175 12:14:05 -6090.605733 0.7676 MDMin: 176 12:14:05 -6090.609516 0.6708 MDMin: 177 12:14:06 -6090.609148 0.6725 MDMin: 178 12:14:06 -6090.609383 0.7689 MDMin: 179 12:14:06 -6090.604249 0.8794 MDMin: 180 12:14:07 -6090.603796 1.0722 MDMin: 181 12:14:08 -6090.596772 1.1199 MDMin: 182 12:14:08 -6090.601980 1.0075 MDMin: 183 12:14:09 -6090.603905 0.8399 MDMin: 184 12:14:09 -6090.607799 0.7501 MDMin: 185 12:14:09 -6090.609586 0.7334 MDMin: 186 12:14:09 -6090.608228 0.7311 MDMin: 187 12:14:10 -6090.609582 0.7484 MDMin: 188 12:14:10 -6090.607112 0.7843 MDMin: 189 12:14:10 -6090.605326 0.9088 MDMin: 190 12:14:10 -6090.602571 1.0333 MDMin: 191 12:14:11 -6090.599990 1.0356 MDMin: 192 12:14:11 -6090.605115 0.8586 MDMin: 193 12:14:12 -6090.606665 0.7988 MDMin: 194 12:14:12 -6090.609459 0.7166 MDMin: 195 12:14:13 -6090.609314 0.7080 MDMin: 196 12:14:13 -6090.609468 0.7336 MDMin: 197 12:14:14 -6090.608231 0.7818 MDMin: 198 12:14:14 -6090.606131 0.9329 MDMin: 199 12:14:15 -6090.601637 1.0173 MDMin: 200 12:14:15 -6090.599747 1.1137 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 6090.514775 Iterations: 17 Function evaluations: 34 Formation Energy: 4.363909703819445 Migration Energy: 1.0899556080812545 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.2924414243170759, 4.36411102782813] [6, 1.0296133299148096, 4.36397712244252] [7, 1.0899556080812545, 4.363909703819445] [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: [1.2924414243170759, 1.0296133299148096] Fitting Results: (array([ 0.66858573, 77.98196208]), 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: [1.0296133299148096, 1.0899556080812545] Fitting Results: (array([ 1.19258499, -35.20187957]), 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: [1.2924414243170759, 1.0296133299148096, 1.0899556080812545] Fitting Results: (array([ 0.90349333, 45.1287683 ]), array([0.0106499]), 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: [4.36411102782813, 4.36397712244252] Fitting Results: (array([4.36379319, 0.03973017]), 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: [4.36397712244252, 4.363909703819445] Fitting Results: (array([4.36379504, 0.03933001]), 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: [4.36411102782813, 4.36397712244252, 4.363909703819445] Fitting Results: (array([4.36379402, 0.03961402]), array([1.33121507e-13]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.192584994569066, 0.2890916679028537] Vacancy Formation Energy: [4.363795039074685, 1.0220846942132766e-06] 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" 1.192584994569066 "source-unit" "eV" "source-std-uncert-value" 0.2890916679028537 } "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" 3.187376655638218 "source-unit" "angstrom" } "host-b" { "source-value" 3.187376655638218 "source-unit" "angstrom" } "host-c" { "source-value" 3.187376655638218 "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" 4.363795039074685 "source-unit" "eV" "source-std-uncert-value" 1.0220846942132766e-06 } "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" 3.187376655638218 "source-unit" "angstrom" } "host-b" { "source-value" 3.187376655638218 "source-unit" "angstrom" } "host-c" { "source-value" 3.187376655638218 "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" -17.798448584663266 "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" 3.187376655638218 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.187376655638218 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.187376655638218 "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" ] } } ]