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: Cr EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 bcc [2.938573218882084] 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 16:27:03 -876.241921 0.9627 MDMin: 1 16:27:03 -876.402989 0.6633 MDMin: 2 16:27:03 -876.641825 0.3840 MDMin: 3 16:27:04 -876.770580 0.2345 MDMin: 4 16:27:04 -876.822233 0.2044 MDMin: 5 16:27:04 -876.852541 0.1949 MDMin: 6 16:27:04 -876.876515 0.1804 MDMin: 7 16:27:04 -876.906748 0.1820 MDMin: 8 16:27:04 -876.941069 0.1684 MDMin: 9 16:27:04 -876.958780 0.2152 MDMin: 10 16:27:05 -876.959554 0.1761 MDMin: 11 16:27:05 -876.960489 0.1819 MDMin: 12 16:27:05 -876.961905 0.1712 MDMin: 13 16:27:05 -876.963807 0.1853 MDMin: 14 16:27:05 -876.965818 0.2689 MDMin: 15 16:27:06 -876.967096 0.2228 MDMin: 16 16:27:07 -876.967978 0.1810 MDMin: 17 16:27:08 -876.969266 0.1790 MDMin: 18 16:27:08 -876.971041 0.2125 MDMin: 19 16:27:09 -876.973086 0.2292 MDMin: 20 16:27:09 -876.974842 0.4361 MDMin: 21 16:27:09 -876.975858 0.3392 MDMin: 22 16:27:10 -876.976545 0.3036 MDMin: 23 16:27:11 -876.977326 0.3323 MDMin: 24 16:27:11 -876.978241 0.3629 MDMin: 25 16:27:12 -876.979084 0.5019 MDMin: 26 16:27:12 -876.979601 0.6071 MDMin: 27 16:27:13 -876.980074 0.4842 MDMin: 28 16:27:13 -876.980381 0.3859 MDMin: 29 16:27:14 -876.980700 0.4408 MDMin: 30 16:27:14 -876.981019 0.5348 MDMin: 31 16:27:14 -876.981255 0.5986 MDMin: 32 16:27:15 -876.981518 0.5984 MDMin: 33 16:27:16 -876.981676 0.5871 MDMin: 34 16:27:16 -876.981855 0.5589 MDMin: 35 16:27:17 -876.982052 0.6458 MDMin: 36 16:27:17 -876.982204 0.6783 MDMin: 37 16:27:18 -876.982304 0.3872 MDMin: 38 16:27:19 -876.982426 0.3705 MDMin: 39 16:27:20 -876.982580 0.4070 MDMin: 40 16:27:20 -876.982731 0.5328 MDMin: 41 16:27:21 -876.982837 0.4630 MDMin: 42 16:27:21 -876.982931 0.3994 MDMin: 43 16:27:22 -876.983049 0.3896 MDMin: 44 16:27:22 -876.983183 0.5499 MDMin: 45 16:27:23 -876.983303 0.5968 MDMin: 46 16:27:24 -876.983398 0.4977 MDMin: 47 16:27:24 -876.983497 0.4245 MDMin: 48 16:27:25 -876.983610 0.4930 MDMin: 49 16:27:26 -876.983726 0.5513 MDMin: 50 16:27:26 -876.983827 0.5518 MDMin: 51 16:27:27 -876.983918 0.5212 MDMin: 52 16:27:27 -876.984014 0.5134 MDMin: 53 16:27:28 -876.984118 0.5047 MDMin: 54 16:27:28 -876.984217 0.5728 MDMin: 55 16:27:29 -876.984304 0.6725 MDMin: 56 16:27:30 -876.984389 0.7580 MDMin: 57 16:27:31 -876.984479 0.8273 MDMin: 58 16:27:32 -876.984570 0.8440 MDMin: 59 16:27:34 -876.984654 0.8131 MDMin: 60 16:27:34 -876.984732 0.7491 MDMin: 61 16:27:35 -876.984809 0.6610 MDMin: 62 16:27:36 -876.984888 0.5474 MDMin: 63 16:27:37 -876.984965 0.4918 MDMin: 64 16:27:38 -876.985037 0.4889 MDMin: 65 16:27:39 -876.985105 0.4747 MDMin: 66 16:27:40 -876.985174 0.4789 MDMin: 67 16:27:42 -876.985244 0.5698 MDMin: 68 16:27:43 -876.985311 0.6923 MDMin: 69 16:27:44 -876.985373 0.8326 MDMin: 70 16:27:46 -876.985435 1.0207 MDMin: 71 16:27:47 -876.985497 1.2203 MDMin: 72 16:27:48 -876.985558 1.3553 MDMin: 73 16:27:49 -876.985617 1.3636 MDMin: 74 16:27:50 -876.985672 1.1852 MDMin: 75 16:27:51 -876.985726 0.8525 MDMin: 76 16:27:52 -876.985779 0.5789 MDMin: 77 16:27:53 -876.985831 0.4564 MDMin: 78 16:27:54 -876.985881 0.4571 MDMin: 79 16:27:55 -876.985931 0.4293 MDMin: 80 16:27:56 -876.985980 0.4537 MDMin: 81 16:27:57 -876.986029 0.4360 MDMin: 82 16:27:58 -876.986076 0.4670 MDMin: 83 16:28:00 -876.986123 0.4605 MDMin: 84 16:28:01 -876.986169 0.4886 MDMin: 85 16:28:01 -876.986215 0.4953 MDMin: 86 16:28:02 -876.986260 0.5426 MDMin: 87 16:28:03 -876.986305 0.5326 MDMin: 88 16:28:04 -876.986349 0.5795 MDMin: 89 16:28:04 -876.986393 0.5471 MDMin: 90 16:28:05 -876.986437 0.6016 MDMin: 91 16:28:07 -876.986480 0.5457 MDMin: 92 16:28:07 -876.986523 0.5911 MDMin: 93 16:28:08 -876.986566 0.5122 MDMin: 94 16:28:09 -876.986608 0.5479 MDMin: 95 16:28:10 -876.986651 0.4724 MDMin: 96 16:28:12 -876.986693 0.4916 MDMin: 97 16:28:12 -876.986735 0.4090 MDMin: 98 16:28:12 -876.986776 0.3985 MDMin: 99 16:28:14 -876.986817 0.3315 MDMin: 100 16:28:15 -876.986857 0.3374 MDMin: 101 16:28:16 -876.986896 0.3585 MDMin: 102 16:28:17 -876.986935 0.3809 MDMin: 103 16:28:18 -876.986971 0.4027 MDMin: 104 16:28:19 -876.987007 0.4210 MDMin: 105 16:28:20 -876.987042 0.4585 MDMin: 106 16:28:20 -876.987076 0.4441 MDMin: 107 16:28:21 -876.987110 0.4494 MDMin: 108 16:28:22 -876.987143 0.4332 MDMin: 109 16:28:22 -876.987176 0.4222 MDMin: 110 16:28:23 -876.987208 0.4039 MDMin: 111 16:28:24 -876.987240 0.3883 MDMin: 112 16:28:25 -876.987272 0.3669 MDMin: 113 16:28:25 -876.987305 0.3587 MDMin: 114 16:28:26 -876.987339 0.3866 MDMin: 115 16:28:27 -876.987370 0.3432 MDMin: 116 16:28:28 -876.987400 0.2850 MDMin: 117 16:28:29 -876.987434 0.3075 MDMin: 118 16:28:30 -876.987471 0.3780 MDMin: 119 16:28:31 -876.987502 0.3256 MDMin: 120 16:28:31 -876.987528 0.3119 MDMin: 121 16:28:32 -876.987561 0.3692 MDMin: 122 16:28:33 -876.987596 0.4503 MDMin: 123 16:28:33 -876.987629 0.4532 MDMin: 124 16:28:34 -876.987659 0.4226 MDMin: 125 16:28:35 -876.987690 0.4103 MDMin: 126 16:28:36 -876.987722 0.4404 MDMin: 127 16:28:37 -876.987755 0.4586 MDMin: 128 16:28:37 -876.987787 0.4501 MDMin: 129 16:28:38 -876.987819 0.4791 MDMin: 130 16:28:39 -876.987852 0.5307 MDMin: 131 16:28:39 -876.987885 0.5734 MDMin: 132 16:28:40 -876.987919 0.5887 MDMin: 133 16:28:41 -876.987952 0.5615 MDMin: 134 16:28:42 -876.987985 0.4957 MDMin: 135 16:28:42 -876.988018 0.4312 MDMin: 136 16:28:43 -876.988050 0.4103 MDMin: 137 16:28:44 -876.988082 0.3823 MDMin: 138 16:28:45 -876.988114 0.3717 MDMin: 139 16:28:46 -876.988146 0.3576 MDMin: 140 16:28:48 -876.988177 0.3484 MDMin: 141 16:28:49 -876.988208 0.3330 MDMin: 142 16:28:50 -876.988239 0.3300 MDMin: 143 16:28:51 -876.988270 0.3214 MDMin: 144 16:28:51 -876.988301 0.3191 MDMin: 145 16:28:52 -876.988331 0.3091 MDMin: 146 16:28:52 -876.988362 0.3100 MDMin: 147 16:28:53 -876.988392 0.3069 MDMin: 148 16:28:54 -876.988422 0.3043 MDMin: 149 16:28:56 -876.988451 0.3055 MDMin: 150 16:28:56 -876.988481 0.2999 MDMin: 151 16:28:57 -876.988511 0.3057 MDMin: 152 16:28:58 -876.988541 0.2974 MDMin: 153 16:28:59 -876.988570 0.3058 MDMin: 154 16:29:00 -876.988600 0.2965 MDMin: 155 16:29:01 -876.988629 0.3067 MDMin: 156 16:29:02 -876.988659 0.2973 MDMin: 157 16:29:03 -876.988688 0.3076 MDMin: 158 16:29:04 -876.988718 0.2985 MDMin: 159 16:29:04 -876.988748 0.3090 MDMin: 160 16:29:05 -876.988778 0.3002 MDMin: 161 16:29:06 -876.988808 0.3107 MDMin: 162 16:29:08 -876.988838 0.3038 MDMin: 163 16:29:09 -876.988868 0.3129 MDMin: 164 16:29:09 -876.988898 0.3087 MDMin: 165 16:29:10 -876.988929 0.3161 MDMin: 166 16:29:11 -876.988960 0.3148 MDMin: 167 16:29:12 -876.988991 0.3197 MDMin: 168 16:29:14 -876.989022 0.3218 MDMin: 169 16:29:15 -876.989053 0.3236 MDMin: 170 16:29:16 -876.989085 0.3291 MDMin: 171 16:29:17 -876.989117 0.3273 MDMin: 172 16:29:18 -876.989150 0.3359 MDMin: 173 16:29:19 -876.989181 0.3121 MDMin: 174 16:29:20 -876.989212 0.3003 MDMin: 175 16:29:21 -876.989243 0.2959 MDMin: 176 16:29:22 -876.989276 0.3240 MDMin: 177 16:29:23 -876.989310 0.3333 MDMin: 178 16:29:24 -876.989342 0.3351 MDMin: 179 16:29:25 -876.989375 0.3271 MDMin: 180 16:29:26 -876.989409 0.3396 MDMin: 181 16:29:27 -876.989444 0.3388 MDMin: 182 16:29:28 -876.989478 0.3426 MDMin: 183 16:29:29 -876.989513 0.3547 MDMin: 184 16:29:30 -876.989548 0.3675 MDMin: 185 16:29:30 -876.989583 0.3739 MDMin: 186 16:29:32 -876.989619 0.3755 MDMin: 187 16:29:33 -876.989655 0.3722 MDMin: 188 16:29:34 -876.989691 0.4027 MDMin: 189 16:29:35 -876.989727 0.4369 MDMin: 190 16:29:36 -876.989763 0.4708 MDMin: 191 16:29:36 -876.989799 0.5002 MDMin: 192 16:29:37 -876.989836 0.5254 MDMin: 193 16:29:38 -876.989872 0.5470 MDMin: 194 16:29:38 -876.989908 0.5659 MDMin: 195 16:29:39 -876.989944 0.5829 MDMin: 196 16:29:39 -876.989981 0.5993 MDMin: 197 16:29:40 -876.990017 0.6170 MDMin: 198 16:29:41 -876.990054 0.6347 MDMin: 199 16:29:41 -876.990090 0.6515 MDMin: 200 16:29:42 -876.990127 0.6561 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 886.656964 Iterations: 17 Function evaluations: 34 Formation Energy: 0.19632474928459942 Migration Energy: -9.698434572083784 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:29:46 -1519.747929 1.0762 MDMin: 1 16:29:47 -1519.961451 0.6773 MDMin: 2 16:29:48 -1520.253073 0.3926 MDMin: 3 16:29:49 -1520.394591 0.2549 MDMin: 4 16:29:49 -1520.456362 0.2298 MDMin: 5 16:29:50 -1520.490789 0.2094 MDMin: 6 16:29:52 -1520.522652 0.1959 MDMin: 7 16:29:53 -1520.559987 0.1998 MDMin: 8 16:29:53 -1520.592703 0.2070 MDMin: 9 16:29:53 -1520.606914 0.2306 MDMin: 10 16:29:54 -1520.622438 0.1740 MDMin: 11 16:29:54 -1520.635219 0.1596 MDMin: 12 16:29:55 -1520.649431 0.1690 MDMin: 13 16:29:56 -1520.661194 0.1934 MDMin: 14 16:29:57 -1520.670724 0.1650 MDMin: 15 16:29:58 -1520.678239 0.1456 MDMin: 16 16:29:58 -1520.686170 0.1496 MDMin: 17 16:29:59 -1520.695559 0.1491 MDMin: 18 16:30:00 -1520.703584 0.1772 MDMin: 19 16:30:01 -1520.709744 0.1727 MDMin: 20 16:30:02 -1520.714288 0.1372 MDMin: 21 16:30:02 -1520.719398 0.1323 MDMin: 22 16:30:04 -1520.726000 0.1330 MDMin: 23 16:30:05 -1520.732502 0.1949 MDMin: 24 16:30:06 -1520.736628 0.2415 MDMin: 25 16:30:07 -1520.739403 0.1109 MDMin: 26 16:30:07 -1520.742773 0.1109 MDMin: 27 16:30:08 -1520.747401 0.1096 MDMin: 28 16:30:09 -1520.752843 0.1104 MDMin: 29 16:30:10 -1520.758308 0.2428 MDMin: 30 16:30:11 -1520.761874 0.4986 MDMin: 31 16:30:12 -1520.763175 0.0926 MDMin: 32 16:30:13 -1520.765389 0.0834 MDMin: 33 16:30:14 -1520.768544 0.0907 MDMin: 34 16:30:15 -1520.772359 0.1103 MDMin: 35 16:30:16 -1520.776573 0.2612 MDMin: 36 16:30:17 -1520.780277 0.6130 MDMin: 37 16:30:19 -1520.782057 0.4634 MDMin: 38 16:30:19 -1520.783218 0.1646 MDMin: 39 16:30:20 -1520.785119 0.1827 MDMin: 40 16:30:21 -1520.787612 0.2517 MDMin: 41 16:30:22 -1520.790398 0.6234 MDMin: 42 16:30:23 -1520.792467 0.9608 MDMin: 43 16:30:23 -1520.793554 0.4074 MDMin: 44 16:30:24 -1520.794769 0.3509 MDMin: 45 16:30:24 -1520.796462 0.5114 MDMin: 46 16:30:25 -1520.798228 0.8865 MDMin: 47 16:30:27 -1520.799652 1.0917 MDMin: 48 16:30:27 -1520.800529 0.5541 MDMin: 49 16:30:28 -1520.801608 0.4725 MDMin: 50 16:30:28 -1520.802917 0.6333 MDMin: 51 16:30:29 -1520.804327 0.9474 MDMin: 52 16:30:30 -1520.805346 0.8292 MDMin: 53 16:30:31 -1520.806168 0.4964 MDMin: 54 16:30:32 -1520.807156 0.4796 MDMin: 55 16:30:33 -1520.808416 0.5791 MDMin: 56 16:30:34 -1520.809606 0.8393 MDMin: 57 16:30:35 -1520.810467 0.5820 MDMin: 58 16:30:36 -1520.811271 0.4037 MDMin: 59 16:30:37 -1520.812315 0.4429 MDMin: 60 16:30:37 -1520.813496 0.6519 MDMin: 61 16:30:38 -1520.814510 0.7321 MDMin: 62 16:30:39 -1520.815273 0.4261 MDMin: 63 16:30:39 -1520.816126 0.3653 MDMin: 64 16:30:40 -1520.817201 0.5416 MDMin: 65 16:30:41 -1520.818236 0.7365 MDMin: 66 16:30:42 -1520.819058 0.5997 MDMin: 67 16:30:44 -1520.819834 0.4327 MDMin: 68 16:30:44 -1520.820759 0.4862 MDMin: 69 16:30:45 -1520.821837 0.6444 MDMin: 70 16:30:46 -1520.822764 0.6570 MDMin: 71 16:30:47 -1520.823490 0.4119 MDMin: 72 16:30:48 -1520.824360 0.3707 MDMin: 73 16:30:49 -1520.825412 0.4704 MDMin: 74 16:30:49 -1520.826449 0.5878 MDMin: 75 16:30:51 -1520.827252 0.4345 MDMin: 76 16:30:52 -1520.828037 0.3454 MDMin: 77 16:30:52 -1520.829008 0.3515 MDMin: 78 16:30:53 -1520.830095 0.4897 MDMin: 79 16:30:54 -1520.831031 0.5138 MDMin: 80 16:30:55 -1520.831785 0.3446 MDMin: 81 16:30:56 -1520.832654 0.3218 MDMin: 82 16:30:56 -1520.833704 0.4399 MDMin: 83 16:30:57 -1520.834755 0.5928 MDMin: 84 16:30:58 -1520.835594 0.5461 MDMin: 85 16:30:59 -1520.836367 0.4888 MDMin: 86 16:31:01 -1520.837278 0.5936 MDMin: 87 16:31:01 -1520.838296 0.8592 MDMin: 88 16:31:03 -1520.839225 1.0348 MDMin: 89 16:31:04 -1520.840000 0.8480 MDMin: 90 16:31:05 -1520.840825 0.7680 MDMin: 91 16:31:06 -1520.841800 0.9285 MDMin: 92 16:31:07 -1520.842827 1.1693 MDMin: 93 16:31:08 -1520.843746 1.1214 MDMin: 94 16:31:09 -1520.844621 0.8996 MDMin: 95 16:31:10 -1520.845639 0.9158 MDMin: 96 16:31:10 -1520.846819 1.1226 MDMin: 97 16:31:11 -1520.847999 1.2315 MDMin: 98 16:31:12 -1520.849089 1.0028 MDMin: 99 16:31:13 -1520.850294 0.8787 MDMin: 100 16:31:14 -1520.851772 0.9964 MDMin: 101 16:31:14 -1520.853421 1.1649 MDMin: 102 16:31:15 -1520.855010 1.0317 MDMin: 103 16:31:16 -1520.856676 0.8155 MDMin: 104 16:31:17 -1520.858772 0.8450 MDMin: 105 16:31:18 -1520.861338 1.0163 MDMin: 106 16:31:18 -1520.864001 1.0112 MDMin: 107 16:31:19 -1520.866671 0.7683 MDMin: 108 16:31:20 -1520.869987 0.7185 MDMin: 109 16:31:21 -1520.874324 0.8576 MDMin: 110 16:31:22 -1520.879226 0.9554 MDMin: 111 16:31:23 -1520.884069 0.7598 MDMin: 112 16:31:24 -1520.889762 0.6381 MDMin: 113 16:31:25 -1520.897438 0.7253 MDMin: 114 16:31:26 -1520.906873 0.8820 MDMin: 115 16:31:27 -1520.916519 0.8050 MDMin: 116 16:31:28 -1520.926895 0.6206 MDMin: 117 16:31:29 -1520.940697 0.6394 MDMin: 118 16:31:30 -1520.958846 0.8016 MDMin: 119 16:31:31 -1520.978866 0.8634 MDMin: 120 16:31:31 -1520.999081 0.6745 MDMin: 121 16:31:32 -1521.024212 0.6134 MDMin: 122 16:31:32 -1521.058270 0.7371 MDMin: 123 16:31:33 -1521.099286 0.8990 MDMin: 124 16:31:34 -1521.141383 0.8256 MDMin: 125 16:31:35 -1521.188072 0.6865 MDMin: 126 16:31:36 -1521.249240 0.7359 MDMin: 127 16:31:36 -1521.327478 0.9243 MDMin: 128 16:31:37 -1521.414345 1.0307 MDMin: 129 16:31:39 -1521.504429 0.9145 MDMin: 130 16:31:39 -1521.610785 0.8632 MDMin: 131 16:31:40 -1521.746229 0.9960 MDMin: 132 16:31:41 -1521.906978 1.2025 MDMin: 133 16:31:42 -1522.077235 1.2483 MDMin: 134 16:31:42 -1522.257699 1.1419 MDMin: 135 16:31:43 -1522.468751 1.1755 MDMin: 136 16:31:44 -1522.718099 1.3696 MDMin: 137 16:31:44 -1522.988825 1.5551 MDMin: 138 16:31:45 -1523.260477 1.5374 MDMin: 139 16:31:46 -1523.532070 1.4629 MDMin: 140 16:31:47 -1523.830573 1.5380 MDMin: 141 16:31:48 -1524.151183 1.7051 MDMin: 142 16:31:48 -1524.471883 1.7650 MDMin: 143 16:31:49 -1524.783961 1.6573 MDMin: 144 16:31:49 -1525.097450 1.5872 MDMin: 145 16:31:50 -1525.409914 1.6302 MDMin: 146 16:31:51 -1525.720442 1.6690 MDMin: 147 16:31:52 -1525.978309 1.5650 MDMin: 148 16:31:53 -1526.123691 1.3950 MDMin: 149 16:31:53 -1526.256969 1.3454 MDMin: 150 16:31:54 -1526.377544 1.3705 MDMin: 151 16:31:54 -1526.481388 1.3483 MDMin: 152 16:31:55 -1526.569967 1.2484 MDMin: 153 16:31:56 -1526.648909 1.1863 MDMin: 154 16:31:56 -1526.720927 1.1968 MDMin: 155 16:31:58 -1526.785278 1.2169 MDMin: 156 16:31:59 -1526.841800 1.1873 MDMin: 157 16:32:00 -1526.878793 1.1938 MDMin: 158 16:32:01 -1526.916398 1.2312 MDMin: 159 16:32:02 -1526.952360 1.3078 MDMin: 160 16:32:02 -1526.986392 1.3469 MDMin: 161 16:32:03 -1527.018690 1.3316 MDMin: 162 16:32:03 -1527.050154 1.3145 MDMin: 163 16:32:04 -1527.081448 1.3393 MDMin: 164 16:32:04 -1527.112522 1.3688 MDMin: 165 16:32:04 -1527.143158 1.3476 MDMin: 166 16:32:05 -1527.173758 1.2987 MDMin: 167 16:32:06 -1527.205071 1.2723 MDMin: 168 16:32:07 -1527.237413 1.2808 MDMin: 169 16:32:07 -1527.270474 1.2663 MDMin: 170 16:32:08 -1527.304135 1.2112 MDMin: 171 16:32:09 -1527.338938 1.1468 MDMin: 172 16:32:10 -1527.375526 1.1170 MDMin: 173 16:32:10 -1527.413823 1.0918 MDMin: 174 16:32:11 -1527.453334 1.0379 MDMin: 175 16:32:12 -1527.494113 0.9533 MDMin: 176 16:32:12 -1527.536952 0.8842 MDMin: 177 16:32:13 -1527.582295 0.8345 MDMin: 178 16:32:14 -1527.629668 0.7816 MDMin: 179 16:32:15 -1527.678527 0.7706 MDMin: 180 16:32:16 -1527.729332 0.7492 MDMin: 181 16:32:16 -1527.783042 0.7393 MDMin: 182 16:32:17 -1527.839849 0.7378 MDMin: 183 16:32:18 -1527.899162 0.7237 MDMin: 184 16:32:18 -1527.960945 0.6906 MDMin: 185 16:32:19 -1528.026322 0.6623 MDMin: 186 16:32:20 -1528.096372 0.6502 MDMin: 187 16:32:20 -1528.171072 0.6457 MDMin: 188 16:32:21 -1528.249999 0.6304 MDMin: 189 16:32:21 -1528.333790 0.6109 MDMin: 190 16:32:22 -1528.424171 0.6010 MDMin: 191 16:32:23 -1528.522296 0.6077 MDMin: 192 16:32:24 -1528.628009 0.6145 MDMin: 193 16:32:25 -1528.741182 0.6142 MDMin: 194 16:32:25 -1528.863021 0.6075 MDMin: 195 16:32:26 -1528.995468 0.6093 MDMin: 196 16:32:27 -1529.139580 0.6152 MDMin: 197 16:32:28 -1529.295373 0.6218 MDMin: 198 16:32:29 -1529.463275 0.6210 MDMin: 199 16:32:29 -1529.644847 0.6242 MDMin: 200 16:32:31 -1529.841570 0.6308 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1533.395581 Iterations: 15 Function evaluations: 30 Formation Energy: -2.468568174040911 Migration Energy: -12.638891891205503 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:32:37 -2418.616751 0.9472 MDMin: 1 16:32:38 -2418.916017 0.7443 MDMin: 2 16:32:39 -2419.414358 0.3715 MDMin: 3 16:32:40 -2419.776332 0.2237 MDMin: 4 16:32:41 -2420.009014 0.2994 MDMin: 5 16:32:42 -2420.115204 0.3064 MDMin: 6 16:32:42 -2420.178843 0.1603 MDMin: 7 16:32:43 -2420.250094 0.1546 MDMin: 8 16:32:43 -2420.331618 0.1542 MDMin: 9 16:32:44 -2420.398755 0.1845 MDMin: 10 16:32:45 -2420.438745 0.1809 MDMin: 11 16:32:45 -2420.470599 0.1467 MDMin: 12 16:32:46 -2420.503190 0.1469 MDMin: 13 16:32:47 -2420.547839 0.1467 MDMin: 14 16:32:48 -2420.602257 0.1471 MDMin: 15 16:32:49 -2420.664174 0.1403 MDMin: 16 16:32:49 -2420.711652 0.2969 MDMin: 17 16:32:50 -2420.742965 0.1276 MDMin: 18 16:32:52 -2420.760298 0.1273 MDMin: 19 16:32:53 -2420.787669 0.1230 MDMin: 20 16:32:54 -2420.826312 0.1173 MDMin: 21 16:32:55 -2420.860102 0.1367 MDMin: 22 16:32:56 -2420.864977 0.2576 MDMin: 23 16:32:57 -2420.868143 0.1050 MDMin: 24 16:32:59 -2420.870792 0.1059 MDMin: 25 16:33:00 -2420.874604 0.1072 MDMin: 26 16:33:01 -2420.879231 0.1900 MDMin: 27 16:33:02 -2420.883078 0.2900 MDMin: 28 16:33:02 -2420.885699 0.1657 MDMin: 29 16:33:03 -2420.887949 0.1072 MDMin: 30 16:33:04 -2420.891153 0.1270 MDMin: 31 16:33:05 -2420.895224 0.1814 MDMin: 32 16:33:06 -2420.899058 0.3621 MDMin: 33 16:33:07 -2420.901778 0.2012 MDMin: 34 16:33:08 -2420.904098 0.1176 MDMin: 35 16:33:09 -2420.907358 0.1108 MDMin: 36 16:33:10 -2420.911737 0.2005 MDMin: 37 16:33:11 -2420.916340 0.3332 MDMin: 38 16:33:12 -2420.919647 0.3037 MDMin: 39 16:33:14 -2420.922259 0.1127 MDMin: 40 16:33:14 -2420.926013 0.1232 MDMin: 41 16:33:15 -2420.931396 0.1884 MDMin: 42 16:33:16 -2420.937725 0.4011 MDMin: 43 16:33:17 -2420.942486 0.4171 MDMin: 44 16:33:18 -2420.945581 0.1060 MDMin: 45 16:33:18 -2420.950407 0.0925 MDMin: 46 16:33:19 -2420.957827 0.1644 MDMin: 47 16:33:20 -2420.967704 0.3466 MDMin: 48 16:33:21 -2420.976651 0.6682 MDMin: 49 16:33:22 -2420.981001 0.1056 MDMin: 50 16:33:23 -2420.987679 0.0995 MDMin: 51 16:33:24 -2420.998196 0.1420 MDMin: 52 16:33:25 -2421.006794 0.3397 MDMin: 53 16:33:25 -2421.007654 0.5142 MDMin: 54 16:33:26 -2421.008251 0.3118 MDMin: 55 16:33:27 -2421.008869 0.1763 MDMin: 56 16:33:27 -2421.009775 0.2185 MDMin: 57 16:33:28 -2421.011047 0.3560 MDMin: 58 16:33:29 -2421.012486 0.5616 MDMin: 59 16:33:29 -2421.013688 0.3901 MDMin: 60 16:33:30 -2421.014932 0.2321 MDMin: 61 16:33:31 -2421.016751 0.2462 MDMin: 62 16:33:32 -2421.019341 0.3915 MDMin: 63 16:33:33 -2421.022358 0.5923 MDMin: 64 16:33:33 -2421.024977 0.4833 MDMin: 65 16:33:35 -2421.027570 0.2752 MDMin: 66 16:33:35 -2421.031207 0.2876 MDMin: 67 16:33:36 -2421.036308 0.4186 MDMin: 68 16:33:37 -2421.040481 0.6401 MDMin: 69 16:33:38 -2421.041629 0.1725 MDMin: 70 16:33:38 -2421.042376 0.1834 MDMin: 71 16:33:39 -2421.043475 0.3295 MDMin: 72 16:33:40 -2421.044542 0.7432 MDMin: 73 16:33:42 -2421.045439 1.0418 MDMin: 74 16:33:42 -2421.047829 0.2133 MDMin: 75 16:33:43 -2421.049306 0.2213 MDMin: 76 16:33:44 -2421.051649 0.4301 MDMin: 77 16:33:45 -2421.054714 1.0546 MDMin: 78 16:33:46 -2421.057365 1.5751 MDMin: 79 16:33:47 -2421.059190 0.2120 MDMin: 80 16:33:48 -2421.061867 0.2137 MDMin: 81 16:33:49 -2421.066284 0.4317 MDMin: 82 16:33:49 -2421.072598 1.1898 MDMin: 83 16:33:50 -2421.078442 2.3649 MDMin: 84 16:33:51 -2421.080692 0.1787 MDMin: 85 16:33:52 -2421.085458 0.1782 MDMin: 86 16:33:53 -2421.093361 0.1743 MDMin: 87 16:33:53 -2421.105254 0.3922 MDMin: 88 16:33:54 -2421.121503 1.4843 MDMin: 89 16:33:55 -2421.134088 3.2791 MDMin: 90 16:33:56 -2421.137130 0.9572 MDMin: 91 16:33:56 -2421.146664 1.1063 MDMin: 92 16:33:56 -2421.156791 1.2612 MDMin: 93 16:33:56 -2421.166839 1.2387 MDMin: 94 16:33:57 -2421.177193 1.1347 MDMin: 95 16:33:58 -2421.188784 1.1585 MDMin: 96 16:33:59 -2421.201706 1.3014 MDMin: 97 16:34:00 -2421.215071 1.3812 MDMin: 98 16:34:01 -2421.228325 1.2742 MDMin: 99 16:34:01 -2421.242358 1.1724 MDMin: 100 16:34:02 -2421.258125 1.2175 MDMin: 101 16:34:03 -2421.275289 1.3272 MDMin: 102 16:34:04 -2421.292664 1.3127 MDMin: 103 16:34:05 -2421.310177 1.1635 MDMin: 104 16:34:06 -2421.329249 1.0919 MDMin: 105 16:34:06 -2421.350616 1.1436 MDMin: 106 16:34:07 -2421.373310 1.1952 MDMin: 107 16:34:08 -2421.396064 1.1043 MDMin: 108 16:34:10 -2421.419654 0.9659 MDMin: 109 16:34:10 -2421.445890 0.9339 MDMin: 110 16:34:10 -2421.474901 1.0168 MDMin: 111 16:34:11 -2421.504962 1.0795 MDMin: 112 16:34:11 -2421.535305 1.0270 MDMin: 113 16:34:12 -2421.567887 0.9973 MDMin: 114 16:34:13 -2421.604409 1.0670 MDMin: 115 16:34:14 -2421.643875 1.1573 MDMin: 116 16:34:15 -2421.684135 1.1393 MDMin: 117 16:34:16 -2421.725871 1.0565 MDMin: 118 16:34:16 -2421.772114 1.0533 MDMin: 119 16:34:17 -2421.823774 1.1315 MDMin: 120 16:34:18 -2421.878526 1.1741 MDMin: 121 16:34:19 -2421.934768 1.1082 MDMin: 122 16:34:20 -2421.995296 1.0488 MDMin: 123 16:34:20 -2422.022727 1.0851 MDMin: 124 16:34:21 -2422.038192 0.4877 MDMin: 125 16:34:21 -2422.041631 0.6401 MDMin: 126 16:34:22 -2422.038824 1.2725 MDMin: 127 16:34:22 -2422.022652 2.1264 MDMin: 128 16:34:23 -2422.055468 0.9041 MDMin: 129 16:34:23 -2422.064005 0.5973 MDMin: 130 16:34:24 -2422.069750 0.8156 MDMin: 131 16:34:24 -2422.072586 1.4191 MDMin: 132 16:34:24 -2422.076688 1.7286 MDMin: 133 16:34:25 -2422.093574 0.7761 MDMin: 134 16:34:25 -2422.102223 0.6689 MDMin: 135 16:34:25 -2422.112166 0.9776 MDMin: 136 16:34:26 -2422.121736 1.5538 MDMin: 137 16:34:26 -2422.133957 1.4011 MDMin: 138 16:34:27 -2422.146650 0.7934 MDMin: 139 16:34:27 -2422.159651 0.8030 MDMin: 140 16:34:27 -2422.176474 1.2239 MDMin: 141 16:34:28 -2422.194148 1.7563 MDMin: 142 16:34:28 -2422.210755 1.2998 MDMin: 143 16:34:29 -2422.226975 0.8494 MDMin: 144 16:34:29 -2422.248296 0.9804 MDMin: 145 16:34:30 -2422.275197 1.4392 MDMin: 146 16:34:30 -2422.301767 1.6745 MDMin: 147 16:34:31 -2422.324384 1.0414 MDMin: 148 16:34:31 -2422.350780 0.8822 MDMin: 149 16:34:32 -2422.386285 1.1693 MDMin: 150 16:34:32 -2422.425232 1.6677 MDMin: 151 16:34:33 -2422.452146 1.5255 MDMin: 152 16:34:33 -2422.477232 1.0442 MDMin: 153 16:34:34 -2422.509532 1.1157 MDMin: 154 16:34:35 -2422.550179 1.5827 MDMin: 155 16:34:35 -2422.590730 1.8989 MDMin: 156 16:34:36 -2422.624442 1.3427 MDMin: 157 16:34:36 -2422.662564 1.1405 MDMin: 158 16:34:37 -2422.712325 1.4420 MDMin: 159 16:34:37 -2422.768564 1.9367 MDMin: 160 16:34:38 -2422.817897 1.7523 MDMin: 161 16:34:38 -2422.864488 1.2398 MDMin: 162 16:34:39 -2422.923508 1.3009 MDMin: 163 16:34:39 -2422.995602 1.7162 MDMin: 164 16:34:40 -2423.066003 1.8801 MDMin: 165 16:34:40 -2423.128639 1.4051 MDMin: 166 16:34:41 -2423.199989 1.2432 MDMin: 167 16:34:41 -2423.288932 1.4894 MDMin: 168 16:34:42 -2423.385821 1.8194 MDMin: 169 16:34:42 -2423.474983 1.6284 MDMin: 170 16:34:43 -2423.565474 1.3177 MDMin: 171 16:34:43 -2423.674952 1.3953 MDMin: 172 16:34:43 -2423.802635 1.7234 MDMin: 173 16:34:43 -2423.930100 1.8177 MDMin: 174 16:34:44 -2424.051537 1.5079 MDMin: 175 16:34:44 -2424.187951 1.4074 MDMin: 176 16:34:45 -2424.350770 1.6237 MDMin: 177 16:34:45 -2424.527132 1.8580 MDMin: 178 16:34:45 -2424.698033 1.7248 MDMin: 179 16:34:45 -2424.874616 1.4893 MDMin: 180 16:34:46 -2425.080414 1.5348 MDMin: 181 16:34:46 -2425.315904 1.7529 MDMin: 182 16:34:46 -2425.558301 1.8174 MDMin: 183 16:34:47 -2425.798492 1.5889 MDMin: 184 16:34:47 -2426.061943 1.4663 MDMin: 185 16:34:47 -2426.367155 1.5660 MDMin: 186 16:34:47 -2426.700446 1.7047 MDMin: 187 16:34:48 -2427.035744 1.6067 MDMin: 188 16:34:48 -2427.381194 1.3986 MDMin: 189 16:34:48 -2427.768875 1.3498 MDMin: 190 16:34:49 -2428.204936 1.4309 MDMin: 191 16:34:49 -2428.556159 1.4373 MDMin: 192 16:34:49 -2428.871189 1.2505 MDMin: 193 16:34:49 -2429.205595 1.0826 MDMin: 194 16:34:50 -2429.583064 1.0746 MDMin: 195 16:34:50 -2429.995096 1.1269 MDMin: 196 16:34:50 -2430.412480 1.1418 MDMin: 197 16:34:51 -2430.834546 1.1373 MDMin: 198 16:34:51 -2431.292807 1.1421 MDMin: 199 16:34:52 -2431.797792 1.2962 MDMin: 200 16:34:52 -2432.322838 1.3758 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2431.886575 Iterations: 17 Function evaluations: 34 Formation Energy: -7.686108399225304 Migration Energy: -11.143940705668228 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, -9.698434572083784, 0.19632474928459942] [6, -12.638891891205503, -2.468568174040911] [7, -11.143940705668228, -7.686108399225304] [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: [-9.698434572083784, -12.638891891205503] Fitting Results: (array([-16.67798162, 872.4433804 ]), 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: [-12.638891891205503, -11.143940705668228] Fitting Results: (array([ -8.60134656, -872.10979082]), 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: [-9.698434572083784, -12.638891891205503, -11.143940705668228] Fitting Results: (array([-13.05724573, 366.06241156]), array([2.53014356]), 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: [0.19632474928459942, -2.468568174040911] Fitting Results: (array([ -6.12913538, 790.68251571]), 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: [-2.468568174040911, -7.686108399225304] Fitting Results: (array([ -16.56003508, 3043.756852 ]), 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: [0.19632474928459942, -2.468568174040911, -7.686108399225304] Fitting Results: (array([ -10.80528239, 1444.66886827]), array([4.22014899]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [-8.601346563337117, 4.455899169897831] Vacancy Formation Energy: [-16.560035081428683, 5.754752695645225] 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" -8.601346563337117 "source-unit" "eV" "source-std-uncert-value" 4.455899169897831 } "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" 2.938573218882084 "source-unit" "angstrom" } "host-b" { "source-value" 2.938573218882084 "source-unit" "angstrom" } "host-c" { "source-value" 2.938573218882084 "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" [ "Cr" ] } } { "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" -16.560035081428683 "source-unit" "eV" "source-std-uncert-value" 5.754752695645225 } "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" 2.938573218882084 "source-unit" "angstrom" } "host-b" { "source-value" 2.938573218882084 "source-unit" "angstrom" } "host-c" { "source-value" 2.938573218882084 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" -7.04542051285676 "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" 2.938573218882084 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.938573218882084 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.938573218882084 "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" [ "Cr" ] } } ]