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: Pd EAM_Dynamo_ZhouZimmermanWong_2008_PdH__MO_114797992931_000 fcc [3.884858903288844] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:36:55 -994.782050 1.6166 MDMin: 1 12:36:55 -994.976644 1.2628 MDMin: 2 12:36:55 -995.277527 0.4677 MDMin: 3 12:36:55 -995.394708 0.1194 MDMin: 4 12:36:55 -995.417948 0.1012 MDMin: 5 12:36:56 -995.430086 0.0673 MDMin: 6 12:36:56 -995.437629 0.0604 MDMin: 7 12:36:56 -995.441551 0.0460 MDMin: 8 12:36:56 -995.443706 0.0406 MDMin: 9 12:36:57 -995.445550 0.0361 MDMin: 10 12:36:57 -995.447539 0.0311 MDMin: 11 12:36:57 -995.449300 0.0408 MDMin: 12 12:36:58 -995.450172 0.0258 MDMin: 13 12:36:58 -995.450690 0.0206 MDMin: 14 12:36:58 -995.451444 0.0190 MDMin: 15 12:36:58 -995.452394 0.0318 MDMin: 16 12:36:58 -995.453406 0.0414 MDMin: 17 12:36:59 -995.454165 0.0610 MDMin: 18 12:36:59 -995.454421 0.0181 MDMin: 19 12:36:59 -995.454782 0.0211 MDMin: 20 12:36:59 -995.455230 0.0277 MDMin: 21 12:36:59 -995.455694 0.0378 MDMin: 22 12:36:59 -995.456036 0.0398 MDMin: 23 12:37:00 -995.456206 0.0115 MDMin: 24 12:37:00 -995.456401 0.0214 MDMin: 25 12:37:00 -995.456634 0.0225 MDMin: 26 12:37:00 -995.456873 0.0348 MDMin: 27 12:37:00 -995.457044 0.0298 MDMin: 28 12:37:01 -995.457137 0.0090 MDMin: 29 12:37:01 -995.457251 0.0229 MDMin: 30 12:37:02 -995.457386 0.0193 MDMin: 31 12:37:02 -995.457522 0.0326 MDMin: 32 12:37:03 -995.457622 0.0205 MDMin: 33 12:37:03 -995.457683 0.0060 MDMin: 34 12:37:03 -995.457751 0.0048 MDMin: 35 12:37:04 -995.457829 0.0052 MDMin: 36 12:37:04 -995.457906 0.0058 MDMin: 37 12:37:04 -995.457960 0.0060 MDMin: 38 12:37:04 -995.457994 0.0037 MDMin: 39 12:37:04 -995.458034 0.0034 MDMin: 40 12:37:04 -995.458082 0.0204 MDMin: 41 12:37:05 -995.458117 0.0210 MDMin: 42 12:37:05 -995.458131 0.0117 MDMin: 43 12:37:05 -995.458158 0.0192 MDMin: 44 12:37:05 -995.458176 0.0143 MDMin: 45 12:37:05 -995.458190 0.0066 MDMin: 46 12:37:06 -995.458215 0.0193 MDMin: 47 12:37:06 -995.458232 0.0151 MDMin: 48 12:37:06 -995.458241 0.0081 MDMin: 49 12:37:06 -995.458260 0.0188 MDMin: 50 12:37:06 -995.458272 0.0128 MDMin: 51 12:37:06 -995.458280 0.0138 MDMin: 52 12:37:06 -995.458288 0.0136 MDMin: 53 12:37:07 -995.458296 0.0135 MDMin: 54 12:37:07 -995.458304 0.0135 MDMin: 55 12:37:07 -995.458311 0.0132 MDMin: 56 12:37:08 -995.458318 0.0134 MDMin: 57 12:37:08 -995.458324 0.0130 MDMin: 58 12:37:08 -995.458330 0.0133 MDMin: 59 12:37:08 -995.458336 0.0128 MDMin: 60 12:37:08 -995.458342 0.0132 MDMin: 61 12:37:09 -995.458347 0.0126 MDMin: 62 12:37:10 -995.458352 0.0130 MDMin: 63 12:37:10 -995.458357 0.0125 MDMin: 64 12:37:10 -995.458362 0.0129 MDMin: 65 12:37:11 -995.458366 0.0124 MDMin: 66 12:37:11 -995.458371 0.0127 MDMin: 67 12:37:11 -995.458375 0.0123 MDMin: 68 12:37:11 -995.458379 0.0126 MDMin: 69 12:37:11 -995.458385 0.0169 MDMin: 70 12:37:12 -995.458388 0.0099 MDMin: 71 12:37:12 -995.458393 0.0167 MDMin: 72 12:37:12 -995.458400 0.0098 MDMin: 73 12:37:12 -995.458407 0.0146 MDMin: 74 12:37:13 -995.458413 0.0114 MDMin: 75 12:37:13 -995.458418 0.0081 MDMin: 76 12:37:13 -995.458424 0.0188 MDMin: 77 12:37:14 -995.458428 0.0076 MDMin: 78 12:37:14 -995.458433 0.0158 MDMin: 79 12:37:15 -995.458438 0.0105 MDMin: 80 12:37:15 -995.458440 0.0084 MDMin: 81 12:37:16 -995.458444 0.0177 MDMin: 82 12:37:16 -995.458448 0.0078 MDMin: 83 12:37:16 -995.458452 0.0152 MDMin: 84 12:37:16 -995.458454 0.0176 MDMin: 85 12:37:16 -995.458458 0.0084 MDMin: 86 12:37:16 -995.458463 0.0167 MDMin: 87 12:37:16 -995.458465 0.0087 MDMin: 88 12:37:17 -995.458467 0.0069 MDMin: 89 12:37:17 -995.458472 0.0182 MDMin: 90 12:37:17 -995.458475 0.0076 MDMin: 91 12:37:17 -995.458476 0.0063 MDMin: 92 12:37:18 -995.458480 0.0184 MDMin: 93 12:37:18 -995.458483 0.0075 MDMin: 94 12:37:18 -995.458485 0.0062 MDMin: 95 12:37:19 -995.458488 0.0182 MDMin: 96 12:37:19 -995.458491 0.0075 MDMin: 97 12:37:20 -995.458493 0.0062 MDMin: 98 12:37:20 -995.458495 0.0182 MDMin: 99 12:37:21 -995.458498 0.0073 MDMin: 100 12:37:21 -995.458500 0.0060 MDMin: 101 12:37:22 -995.458503 0.0182 MDMin: 102 12:37:22 -995.458506 0.0190 MDMin: 103 12:37:22 -995.458509 0.0073 MDMin: 104 12:37:23 -995.458511 0.0052 MDMin: 105 12:37:23 -995.458514 0.0193 MDMin: 106 12:37:23 -995.458517 0.0067 MDMin: 107 12:37:23 -995.458518 0.0055 MDMin: 108 12:37:24 -995.458521 0.0186 MDMin: 109 12:37:24 -995.458524 0.0192 MDMin: 110 12:37:24 -995.458525 0.0067 MDMin: 111 12:37:25 -995.458527 0.0049 MDMin: 112 12:37:25 -995.458530 0.0192 MDMin: 113 12:37:25 -995.458533 0.0195 MDMin: 114 12:37:25 -995.458534 0.0069 MDMin: 115 12:37:26 -995.458536 0.0054 MDMin: 116 12:37:26 -995.458538 0.0024 MDMin: 117 12:37:27 -995.458544 0.0205 MDMin: 118 12:37:27 -995.458546 0.0067 MDMin: 119 12:37:27 -995.458547 0.0055 MDMin: 120 12:37:28 -995.458549 0.0027 MDMin: 121 12:37:28 -995.458553 0.0202 MDMin: 122 12:37:29 -995.458555 0.0066 MDMin: 123 12:37:29 -995.458556 0.0205 MDMin: 124 12:37:30 -995.458557 0.0079 MDMin: 125 12:37:31 -995.458559 0.0064 MDMin: 126 12:37:31 -995.458561 0.0028 MDMin: 127 12:37:31 -995.458566 0.0205 MDMin: 128 12:37:31 -995.458566 0.0077 MDMin: 129 12:37:32 -995.458568 0.0062 MDMin: 130 12:37:32 -995.458571 0.0027 MDMin: 131 12:37:32 -995.458574 0.0022 MDMin: 132 12:37:32 -995.458576 0.0017 MDMin: 133 12:37:33 -995.458578 0.0014 MDMin: 134 12:37:33 -995.458580 0.0025 MDMin: 135 12:37:33 -995.458584 0.0210 MDMin: 136 12:37:33 -995.458586 0.0076 MDMin: 137 12:37:34 -995.458587 0.0061 MDMin: 138 12:37:34 -995.458588 0.0026 MDMin: 139 12:37:34 -995.458592 0.0017 MDMin: 140 12:37:34 -995.458593 0.0021 MDMin: 141 12:37:35 -995.458595 0.0017 MDMin: 142 12:37:35 -995.458596 0.0015 MDMin: 143 12:37:35 -995.458597 0.0025 MDMin: 144 12:37:36 -995.458599 0.0022 MDMin: 145 12:37:36 -995.458603 0.0019 MDMin: 146 12:37:36 -995.458604 0.0017 MDMin: 147 12:37:37 -995.458606 0.0022 MDMin: 148 12:37:37 -995.458607 0.0015 MDMin: 149 12:37:37 -995.458608 0.0022 MDMin: 150 12:37:37 -995.458609 0.0016 MDMin: 151 12:37:38 -995.458610 0.0021 MDMin: 152 12:37:38 -995.458611 0.0017 MDMin: 153 12:37:38 -995.458613 0.0015 MDMin: 154 12:37:38 -995.458613 0.0024 MDMin: 155 12:37:38 -995.458615 0.0022 MDMin: 156 12:37:38 -995.458618 0.0018 MDMin: 157 12:37:39 -995.458619 0.0016 MDMin: 158 12:37:39 -995.458620 0.0022 MDMin: 159 12:37:39 -995.458621 0.0020 MDMin: 160 12:37:39 -995.458623 0.0019 MDMin: 161 12:37:39 -995.458624 0.0017 MDMin: 162 12:37:39 -995.458626 0.0022 MDMin: 163 12:37:39 -995.458627 0.0015 MDMin: 164 12:37:39 -995.458627 0.0021 MDMin: 165 12:37:40 -995.458629 0.0016 MDMin: 166 12:37:40 -995.458629 0.0020 MDMin: 167 12:37:40 -995.458630 0.0017 MDMin: 168 12:37:40 -995.458631 0.0016 MDMin: 169 12:37:41 -995.458632 0.0023 MDMin: 170 12:37:41 -995.458633 0.0021 MDMin: 171 12:37:41 -995.458635 0.0018 MDMin: 172 12:37:42 -995.458636 0.0017 MDMin: 173 12:37:42 -995.458638 0.0022 MDMin: 174 12:37:42 -995.458639 0.0015 MDMin: 175 12:37:42 -995.458639 0.0021 MDMin: 176 12:37:42 -995.458640 0.0016 MDMin: 177 12:37:43 -995.458641 0.0020 MDMin: 178 12:37:43 -995.458642 0.0017 MDMin: 179 12:37:44 -995.458643 0.0016 MDMin: 180 12:37:44 -995.458643 0.0023 MDMin: 181 12:37:44 -995.458645 0.0021 MDMin: 182 12:37:44 -995.458646 0.0018 MDMin: 183 12:37:44 -995.458647 0.0017 MDMin: 184 12:37:44 -995.458649 0.0022 MDMin: 185 12:37:45 -995.458650 0.0015 MDMin: 186 12:37:45 -995.458650 0.0021 MDMin: 187 12:37:45 -995.458651 0.0016 MDMin: 188 12:37:46 -995.458652 0.0020 MDMin: 189 12:37:46 -995.458653 0.0017 MDMin: 190 12:37:46 -995.458653 0.0016 MDMin: 191 12:37:47 -995.458654 0.0023 MDMin: 192 12:37:47 -995.458655 0.0021 MDMin: 193 12:37:47 -995.458657 0.0018 MDMin: 194 12:37:47 -995.458658 0.0017 MDMin: 195 12:37:48 -995.458659 0.0022 MDMin: 196 12:37:48 -995.458660 0.0020 MDMin: 197 12:37:48 -995.458661 0.0019 MDMin: 198 12:37:48 -995.458662 0.0018 MDMin: 199 12:37:49 -995.458664 0.0021 MDMin: 200 12:37:49 -995.458665 0.0015 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 995.454920 Iterations: 15 Function evaluations: 30 Formation Energy: 1.255433811506009 Migration Energy: 0.44629822289448384 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:37:52 -1948.921771 1.6267 MDMin: 1 12:37:52 -1949.118502 1.2690 MDMin: 2 12:37:53 -1949.421458 0.4666 MDMin: 3 12:37:53 -1949.539039 0.1195 MDMin: 4 12:37:53 -1949.562160 0.1007 MDMin: 5 12:37:54 -1949.574208 0.0640 MDMin: 6 12:37:54 -1949.581667 0.0584 MDMin: 7 12:37:55 -1949.585434 0.0449 MDMin: 8 12:37:55 -1949.587372 0.0392 MDMin: 9 12:37:56 -1949.589159 0.0350 MDMin: 10 12:37:56 -1949.591080 0.0445 MDMin: 11 12:37:57 -1949.592686 0.0529 MDMin: 12 12:37:58 -1949.593430 0.0271 MDMin: 13 12:37:58 -1949.594063 0.0217 MDMin: 14 12:37:59 -1949.594886 0.0261 MDMin: 15 12:37:59 -1949.595846 0.0246 MDMin: 16 12:37:59 -1949.596745 0.0426 MDMin: 17 12:38:00 -1949.597260 0.0229 MDMin: 18 12:38:00 -1949.597589 0.0134 MDMin: 19 12:38:00 -1949.598046 0.0134 MDMin: 20 12:38:01 -1949.598625 0.0127 MDMin: 21 12:38:01 -1949.599255 0.0157 MDMin: 22 12:38:02 -1949.599735 0.0220 MDMin: 23 12:38:02 -1949.599907 0.0100 MDMin: 24 12:38:03 -1949.600162 0.0093 MDMin: 25 12:38:03 -1949.600502 0.0140 MDMin: 26 12:38:04 -1949.600899 0.0346 MDMin: 27 12:38:04 -1949.601266 0.0375 MDMin: 28 12:38:05 -1949.601455 0.0191 MDMin: 29 12:38:05 -1949.601552 0.0062 MDMin: 30 12:38:06 -1949.601700 0.0056 MDMin: 31 12:38:06 -1949.601894 0.0052 MDMin: 32 12:38:06 -1949.602121 0.0049 MDMin: 33 12:38:07 -1949.602352 0.0091 MDMin: 34 12:38:07 -1949.602491 0.0165 MDMin: 35 12:38:08 -1949.602515 0.0089 MDMin: 36 12:38:08 -1949.602579 0.0039 MDMin: 37 12:38:09 -1949.602651 0.0036 MDMin: 38 12:38:09 -1949.602738 0.0038 MDMin: 39 12:38:10 -1949.602831 0.0050 MDMin: 40 12:38:10 -1949.602905 0.0069 MDMin: 41 12:38:11 -1949.602945 0.0034 MDMin: 42 12:38:12 -1949.602987 0.0035 MDMin: 43 12:38:12 -1949.603041 0.0031 MDMin: 44 12:38:12 -1949.603102 0.0033 MDMin: 45 12:38:13 -1949.603155 0.0210 MDMin: 46 12:38:14 -1949.603188 0.0158 MDMin: 47 12:38:14 -1949.603207 0.0077 MDMin: 48 12:38:15 -1949.603240 0.0197 MDMin: 49 12:38:15 -1949.603262 0.0159 MDMin: 50 12:38:16 -1949.603279 0.0072 MDMin: 51 12:38:16 -1949.603303 0.0194 MDMin: 52 12:38:17 -1949.603325 0.0151 MDMin: 53 12:38:17 -1949.603337 0.0071 MDMin: 54 12:38:18 -1949.603359 0.0191 MDMin: 55 12:38:18 -1949.603376 0.0139 MDMin: 56 12:38:19 -1949.603385 0.0136 MDMin: 57 12:38:19 -1949.603397 0.0141 MDMin: 58 12:38:20 -1949.603406 0.0138 MDMin: 59 12:38:20 -1949.603417 0.0139 MDMin: 60 12:38:21 -1949.603425 0.0135 MDMin: 61 12:38:21 -1949.603435 0.0138 MDMin: 62 12:38:22 -1949.603443 0.0133 MDMin: 63 12:38:22 -1949.603451 0.0137 MDMin: 64 12:38:23 -1949.603459 0.0131 MDMin: 65 12:38:23 -1949.603466 0.0135 MDMin: 66 12:38:23 -1949.603473 0.0130 MDMin: 67 12:38:24 -1949.603481 0.0134 MDMin: 68 12:38:24 -1949.603487 0.0128 MDMin: 69 12:38:24 -1949.603494 0.0132 MDMin: 70 12:38:24 -1949.603500 0.0127 MDMin: 71 12:38:24 -1949.603506 0.0131 MDMin: 72 12:38:25 -1949.603512 0.0126 MDMin: 73 12:38:25 -1949.603517 0.0129 MDMin: 74 12:38:25 -1949.603525 0.0174 MDMin: 75 12:38:25 -1949.603530 0.0102 MDMin: 76 12:38:25 -1949.603537 0.0168 MDMin: 77 12:38:25 -1949.603543 0.0102 MDMin: 78 12:38:25 -1949.603547 0.0141 MDMin: 79 12:38:26 -1949.603552 0.0117 MDMin: 80 12:38:26 -1949.603556 0.0080 MDMin: 81 12:38:26 -1949.603564 0.0189 MDMin: 82 12:38:26 -1949.603568 0.0087 MDMin: 83 12:38:26 -1949.603572 0.0151 MDMin: 84 12:38:26 -1949.603576 0.0110 MDMin: 85 12:38:26 -1949.603580 0.0079 MDMin: 86 12:38:27 -1949.603586 0.0186 MDMin: 87 12:38:27 -1949.603590 0.0083 MDMin: 88 12:38:27 -1949.603594 0.0059 MDMin: 89 12:38:27 -1949.603599 0.0193 MDMin: 90 12:38:27 -1949.603604 0.0084 MDMin: 91 12:38:27 -1949.603607 0.0063 MDMin: 92 12:38:27 -1949.603612 0.0189 MDMin: 93 12:38:28 -1949.603616 0.0082 MDMin: 94 12:38:28 -1949.603618 0.0062 MDMin: 95 12:38:28 -1949.603623 0.0188 MDMin: 96 12:38:28 -1949.603626 0.0080 MDMin: 97 12:38:28 -1949.603628 0.0062 MDMin: 98 12:38:28 -1949.603633 0.0186 MDMin: 99 12:38:28 -1949.603636 0.0079 MDMin: 100 12:38:28 -1949.603638 0.0062 MDMin: 101 12:38:29 -1949.603642 0.0184 MDMin: 102 12:38:29 -1949.603646 0.0194 MDMin: 103 12:38:29 -1949.603648 0.0072 MDMin: 104 12:38:29 -1949.603651 0.0042 MDMin: 105 12:38:29 -1949.603656 0.0200 MDMin: 106 12:38:29 -1949.603660 0.0072 MDMin: 107 12:38:29 -1949.603661 0.0059 MDMin: 108 12:38:29 -1949.603664 0.0028 MDMin: 109 12:38:30 -1949.603670 0.0205 MDMin: 110 12:38:30 -1949.603673 0.0072 MDMin: 111 12:38:30 -1949.603674 0.0059 MDMin: 112 12:38:30 -1949.603677 0.0026 MDMin: 113 12:38:31 -1949.603683 0.0205 MDMin: 114 12:38:31 -1949.603686 0.0070 MDMin: 115 12:38:32 -1949.603687 0.0057 MDMin: 116 12:38:32 -1949.603689 0.0025 MDMin: 117 12:38:32 -1949.603695 0.0019 MDMin: 118 12:38:33 -1949.603700 0.0209 MDMin: 119 12:38:33 -1949.603704 0.0083 MDMin: 120 12:38:34 -1949.603705 0.0067 MDMin: 121 12:38:34 -1949.603707 0.0031 MDMin: 122 12:38:35 -1949.603711 0.0019 MDMin: 123 12:38:35 -1949.603716 0.0021 MDMin: 124 12:38:35 -1949.603720 0.0019 MDMin: 125 12:38:36 -1949.603725 0.0015 MDMin: 126 12:38:36 -1949.603727 0.0025 MDMin: 127 12:38:37 -1949.603734 0.0017 MDMin: 128 12:38:37 -1949.603738 0.0023 MDMin: 129 12:38:37 -1949.603744 0.0015 MDMin: 130 12:38:38 -1949.603748 0.0024 MDMin: 131 12:38:38 -1949.603753 0.0016 MDMin: 132 12:38:39 -1949.603754 0.0020 MDMin: 133 12:38:39 -1949.603758 0.0016 MDMin: 134 12:38:40 -1949.603759 0.0019 MDMin: 135 12:38:41 -1949.603761 0.0016 MDMin: 136 12:38:41 -1949.603763 0.0019 MDMin: 137 12:38:41 -1949.603765 0.0017 MDMin: 138 12:38:42 -1949.603766 0.0019 MDMin: 139 12:38:43 -1949.603768 0.0017 MDMin: 140 12:38:43 -1949.603770 0.0018 MDMin: 141 12:38:43 -1949.603771 0.0017 MDMin: 142 12:38:43 -1949.603773 0.0018 MDMin: 143 12:38:43 -1949.603774 0.0017 MDMin: 144 12:38:44 -1949.603776 0.0014 MDMin: 145 12:38:44 -1949.603777 0.0022 MDMin: 146 12:38:44 -1949.603779 0.0018 MDMin: 147 12:38:45 -1949.603782 0.0019 MDMin: 148 12:38:45 -1949.603784 0.0016 MDMin: 149 12:38:46 -1949.603785 0.0020 MDMin: 150 12:38:46 -1949.603787 0.0018 MDMin: 151 12:38:46 -1949.603789 0.0019 MDMin: 152 12:38:47 -1949.603790 0.0017 MDMin: 153 12:38:48 -1949.603792 0.0020 MDMin: 154 12:38:48 -1949.603793 0.0014 MDMin: 155 12:38:49 -1949.603794 0.0019 MDMin: 156 12:38:49 -1949.603795 0.0015 MDMin: 157 12:38:50 -1949.603796 0.0019 MDMin: 158 12:38:50 -1949.603797 0.0016 MDMin: 159 12:38:51 -1949.603798 0.0014 MDMin: 160 12:38:52 -1949.603799 0.0022 MDMin: 161 12:38:52 -1949.603800 0.0019 MDMin: 162 12:38:52 -1949.603803 0.0017 MDMin: 163 12:38:52 -1949.603803 0.0016 MDMin: 164 12:38:53 -1949.603804 0.0019 MDMin: 165 12:38:53 -1949.603806 0.0018 MDMin: 166 12:38:54 -1949.603807 0.0018 MDMin: 167 12:38:54 -1949.603808 0.0017 MDMin: 168 12:38:54 -1949.603809 0.0019 MDMin: 169 12:38:55 -1949.603810 0.0014 MDMin: 170 12:38:55 -1949.603810 0.0019 MDMin: 171 12:38:56 -1949.603812 0.0015 MDMin: 172 12:38:56 -1949.603812 0.0018 MDMin: 173 12:38:56 -1949.603813 0.0016 MDMin: 174 12:38:56 -1949.603814 0.0018 MDMin: 175 12:38:57 -1949.603814 0.0016 MDMin: 176 12:38:57 -1949.603815 0.0017 MDMin: 177 12:38:57 -1949.603815 0.0016 MDMin: 178 12:38:58 -1949.603816 0.0015 MDMin: 179 12:38:58 -1949.603817 0.0021 MDMin: 180 12:38:58 -1949.603818 0.0019 MDMin: 181 12:38:58 -1949.603820 0.0017 MDMin: 182 12:38:59 -1949.603820 0.0015 MDMin: 183 12:38:59 -1949.603821 0.0020 MDMin: 184 12:38:59 -1949.603822 0.0018 MDMin: 185 12:39:00 -1949.603823 0.0017 MDMin: 186 12:39:00 -1949.603824 0.0016 MDMin: 187 12:39:00 -1949.603825 0.0019 MDMin: 188 12:39:01 -1949.603826 0.0018 MDMin: 189 12:39:01 -1949.603827 0.0018 MDMin: 190 12:39:02 -1949.603828 0.0016 MDMin: 191 12:39:02 -1949.603829 0.0019 MDMin: 192 12:39:02 -1949.603830 0.0018 MDMin: 193 12:39:03 -1949.603830 0.0018 MDMin: 194 12:39:03 -1949.603831 0.0016 MDMin: 195 12:39:04 -1949.603833 0.0019 MDMin: 196 12:39:04 -1949.603833 0.0014 MDMin: 197 12:39:05 -1949.603834 0.0019 MDMin: 198 12:39:05 -1949.603834 0.0015 MDMin: 199 12:39:06 -1949.603835 0.0018 MDMin: 200 12:39:06 -1949.603835 0.0016 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1949.600049 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2508936291262671 Migration Energy: 0.44776017665526524 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:39:07 -3372.313200 1.6315 MDMin: 1 12:39:08 -3372.510910 1.2720 MDMin: 2 12:39:08 -3372.814923 0.4658 MDMin: 3 12:39:08 -3372.932424 0.1192 MDMin: 4 12:39:09 -3372.955343 0.1004 MDMin: 5 12:39:09 -3372.967447 0.0644 MDMin: 6 12:39:10 -3372.974945 0.0584 MDMin: 7 12:39:10 -3372.978742 0.0452 MDMin: 8 12:39:10 -3372.980815 0.0393 MDMin: 9 12:39:11 -3372.982618 0.0344 MDMin: 10 12:39:11 -3372.984516 0.0477 MDMin: 11 12:39:12 -3372.986066 0.0585 MDMin: 12 12:39:12 -3372.986764 0.0259 MDMin: 13 12:39:12 -3372.987396 0.0217 MDMin: 14 12:39:13 -3372.988207 0.0268 MDMin: 15 12:39:13 -3372.989139 0.0257 MDMin: 16 12:39:14 -3372.989987 0.0427 MDMin: 17 12:39:14 -3372.990447 0.0220 MDMin: 18 12:39:14 -3372.990778 0.0133 MDMin: 19 12:39:15 -3372.991227 0.0135 MDMin: 20 12:39:15 -3372.991787 0.0125 MDMin: 21 12:39:15 -3372.992382 0.0176 MDMin: 22 12:39:16 -3372.992806 0.0220 MDMin: 23 12:39:16 -3372.992971 0.0097 MDMin: 24 12:39:16 -3372.993228 0.0091 MDMin: 25 12:39:17 -3372.993574 0.0149 MDMin: 26 12:39:17 -3372.993978 0.0360 MDMin: 27 12:39:17 -3372.994365 0.0391 MDMin: 28 12:39:18 -3372.994587 0.0243 MDMin: 29 12:39:18 -3372.994686 0.0068 MDMin: 30 12:39:18 -3372.994838 0.0055 MDMin: 31 12:39:19 -3372.995038 0.0051 MDMin: 32 12:39:19 -3372.995272 0.0056 MDMin: 33 12:39:19 -3372.995507 0.0098 MDMin: 34 12:39:20 -3372.995650 0.0140 MDMin: 35 12:39:20 -3372.995685 0.0061 MDMin: 36 12:39:20 -3372.995767 0.0041 MDMin: 37 12:39:21 -3372.995867 0.0048 MDMin: 38 12:39:21 -3372.995987 0.0045 MDMin: 39 12:39:21 -3372.996099 0.0063 MDMin: 40 12:39:22 -3372.996178 0.0063 MDMin: 41 12:39:22 -3372.996227 0.0039 MDMin: 42 12:39:22 -3372.996287 0.0032 MDMin: 43 12:39:23 -3372.996364 0.0036 MDMin: 44 12:39:23 -3372.996450 0.0038 MDMin: 45 12:39:23 -3372.996529 0.0061 MDMin: 46 12:39:24 -3372.996570 0.0040 MDMin: 47 12:39:24 -3372.996605 0.0026 MDMin: 48 12:39:24 -3372.996646 0.0031 MDMin: 49 12:39:24 -3372.996702 0.0027 MDMin: 50 12:39:25 -3372.996761 0.0036 MDMin: 51 12:39:25 -3372.996815 0.0212 MDMin: 52 12:39:25 -3372.996844 0.0164 MDMin: 53 12:39:26 -3372.996862 0.0058 MDMin: 54 12:39:26 -3372.996889 0.0203 MDMin: 55 12:39:26 -3372.996914 0.0176 MDMin: 56 12:39:26 -3372.996926 0.0085 MDMin: 57 12:39:27 -3372.996948 0.0199 MDMin: 58 12:39:27 -3372.996966 0.0142 MDMin: 59 12:39:27 -3372.996977 0.0067 MDMin: 60 12:39:27 -3372.996999 0.0195 MDMin: 61 12:39:28 -3372.997013 0.0142 MDMin: 62 12:39:28 -3372.997023 0.0074 MDMin: 63 12:39:28 -3372.997040 0.0193 MDMin: 64 12:39:28 -3372.997054 0.0131 MDMin: 65 12:39:28 -3372.997062 0.0139 MDMin: 66 12:39:29 -3372.997074 0.0177 MDMin: 67 12:39:29 -3372.997083 0.0134 MDMin: 68 12:39:29 -3372.997091 0.0147 MDMin: 69 12:39:29 -3372.997100 0.0135 MDMin: 70 12:39:30 -3372.997107 0.0140 MDMin: 71 12:39:30 -3372.997114 0.0134 MDMin: 72 12:39:30 -3372.997122 0.0136 MDMin: 73 12:39:30 -3372.997128 0.0136 MDMin: 74 12:39:30 -3372.997136 0.0133 MDMin: 75 12:39:30 -3372.997142 0.0135 MDMin: 76 12:39:31 -3372.997149 0.0133 MDMin: 77 12:39:31 -3372.997155 0.0134 MDMin: 78 12:39:31 -3372.997161 0.0132 MDMin: 79 12:39:31 -3372.997167 0.0133 MDMin: 80 12:39:32 -3372.997172 0.0132 MDMin: 81 12:39:32 -3372.997178 0.0131 MDMin: 82 12:39:32 -3372.997184 0.0130 MDMin: 83 12:39:32 -3372.997189 0.0131 MDMin: 84 12:39:32 -3372.997194 0.0129 MDMin: 85 12:39:33 -3372.997199 0.0132 MDMin: 86 12:39:33 -3372.997204 0.0126 MDMin: 87 12:39:33 -3372.997210 0.0173 MDMin: 88 12:39:33 -3372.997216 0.0114 MDMin: 89 12:39:33 -3372.997219 0.0144 MDMin: 90 12:39:33 -3372.997224 0.0123 MDMin: 91 12:39:33 -3372.997228 0.0128 MDMin: 92 12:39:34 -3372.997234 0.0173 MDMin: 93 12:39:34 -3372.997238 0.0098 MDMin: 94 12:39:34 -3372.997244 0.0168 MDMin: 95 12:39:34 -3372.997248 0.0100 MDMin: 96 12:39:34 -3372.997252 0.0142 MDMin: 97 12:39:34 -3372.997256 0.0175 MDMin: 98 12:39:35 -3372.997260 0.0093 MDMin: 99 12:39:35 -3372.997265 0.0169 MDMin: 100 12:39:35 -3372.997269 0.0097 MDMin: 101 12:39:35 -3372.997272 0.0141 MDMin: 102 12:39:35 -3372.997276 0.0173 MDMin: 103 12:39:35 -3372.997280 0.0091 MDMin: 104 12:39:35 -3372.997284 0.0167 MDMin: 105 12:39:35 -3372.997287 0.0095 MDMin: 106 12:39:35 -3372.997290 0.0070 MDMin: 107 12:39:36 -3372.997295 0.0187 MDMin: 108 12:39:36 -3372.997299 0.0085 MDMin: 109 12:39:36 -3372.997301 0.0063 MDMin: 110 12:39:36 -3372.997306 0.0192 MDMin: 111 12:39:36 -3372.997310 0.0083 MDMin: 112 12:39:36 -3372.997312 0.0062 MDMin: 113 12:39:36 -3372.997316 0.0190 MDMin: 114 12:39:36 -3372.997320 0.0082 MDMin: 115 12:39:37 -3372.997321 0.0065 MDMin: 116 12:39:37 -3372.997325 0.0185 MDMin: 117 12:39:37 -3372.997328 0.0083 MDMin: 118 12:39:37 -3372.997330 0.0064 MDMin: 119 12:39:37 -3372.997334 0.0187 MDMin: 120 12:39:37 -3372.997337 0.0079 MDMin: 121 12:39:37 -3372.997339 0.0061 MDMin: 122 12:39:37 -3372.997342 0.0187 MDMin: 123 12:39:38 -3372.997346 0.0194 MDMin: 124 12:39:38 -3372.997348 0.0072 MDMin: 125 12:39:38 -3372.997351 0.0042 MDMin: 126 12:39:38 -3372.997356 0.0202 MDMin: 127 12:39:38 -3372.997358 0.0074 MDMin: 128 12:39:38 -3372.997359 0.0061 MDMin: 129 12:39:38 -3372.997362 0.0182 MDMin: 130 12:39:38 -3372.997365 0.0093 MDMin: 131 12:39:39 -3372.997367 0.0065 MDMin: 132 12:39:39 -3372.997370 0.0206 MDMin: 133 12:39:39 -3372.997373 0.0079 MDMin: 134 12:39:39 -3372.997375 0.0065 MDMin: 135 12:39:39 -3372.997377 0.0031 MDMin: 136 12:39:39 -3372.997383 0.0204 MDMin: 137 12:39:39 -3372.997385 0.0207 MDMin: 138 12:39:39 -3372.997387 0.0062 MDMin: 139 12:39:40 -3372.997389 0.0036 MDMin: 140 12:39:40 -3372.997393 0.0199 MDMin: 141 12:39:40 -3372.997395 0.0081 MDMin: 142 12:39:40 -3372.997396 0.0063 MDMin: 143 12:39:40 -3372.997398 0.0026 MDMin: 144 12:39:40 -3372.997403 0.0017 MDMin: 145 12:39:40 -3372.997408 0.0210 MDMin: 146 12:39:41 -3372.997411 0.0085 MDMin: 147 12:39:41 -3372.997412 0.0069 MDMin: 148 12:39:41 -3372.997413 0.0030 MDMin: 149 12:39:41 -3372.997418 0.0017 MDMin: 150 12:39:41 -3372.997422 0.0021 MDMin: 151 12:39:41 -3372.997426 0.0018 MDMin: 152 12:39:41 -3372.997430 0.0013 MDMin: 153 12:39:41 -3372.997432 0.0025 MDMin: 154 12:39:42 -3372.997440 0.0016 MDMin: 155 12:39:42 -3372.997442 0.0022 MDMin: 156 12:39:42 -3372.997448 0.0014 MDMin: 157 12:39:42 -3372.997453 0.0024 MDMin: 158 12:39:42 -3372.997458 0.0017 MDMin: 159 12:39:42 -3372.997461 0.0012 MDMin: 160 12:39:42 -3372.997462 0.0024 MDMin: 161 12:39:43 -3372.997467 0.0016 MDMin: 162 12:39:43 -3372.997469 0.0021 MDMin: 163 12:39:43 -3372.997473 0.0014 MDMin: 164 12:39:43 -3372.997475 0.0023 MDMin: 165 12:39:43 -3372.997478 0.0015 MDMin: 166 12:39:43 -3372.997480 0.0020 MDMin: 167 12:39:43 -3372.997481 0.0015 MDMin: 168 12:39:43 -3372.997483 0.0012 MDMin: 169 12:39:44 -3372.997483 0.0023 MDMin: 170 12:39:44 -3372.997487 0.0018 MDMin: 171 12:39:44 -3372.997488 0.0019 MDMin: 172 12:39:44 -3372.997491 0.0015 MDMin: 173 12:39:44 -3372.997493 0.0021 MDMin: 174 12:39:44 -3372.997495 0.0014 MDMin: 175 12:39:44 -3372.997495 0.0019 MDMin: 176 12:39:45 -3372.997497 0.0015 MDMin: 177 12:39:45 -3372.997498 0.0012 MDMin: 178 12:39:45 -3372.997498 0.0022 MDMin: 179 12:39:45 -3372.997500 0.0018 MDMin: 180 12:39:45 -3372.997502 0.0018 MDMin: 181 12:39:45 -3372.997503 0.0015 MDMin: 182 12:39:45 -3372.997505 0.0020 MDMin: 183 12:39:45 -3372.997506 0.0013 MDMin: 184 12:39:46 -3372.997507 0.0019 MDMin: 185 12:39:46 -3372.997508 0.0014 MDMin: 186 12:39:46 -3372.997509 0.0018 MDMin: 187 12:39:46 -3372.997509 0.0015 MDMin: 188 12:39:46 -3372.997510 0.0013 MDMin: 189 12:39:46 -3372.997511 0.0022 MDMin: 190 12:39:46 -3372.997512 0.0019 MDMin: 191 12:39:47 -3372.997514 0.0017 MDMin: 192 12:39:47 -3372.997515 0.0015 MDMin: 193 12:39:47 -3372.997516 0.0019 MDMin: 194 12:39:47 -3372.997517 0.0014 MDMin: 195 12:39:47 -3372.997517 0.0019 MDMin: 196 12:39:47 -3372.997518 0.0014 MDMin: 197 12:39:47 -3372.997519 0.0018 MDMin: 198 12:39:47 -3372.997519 0.0015 MDMin: 199 12:39:48 -3372.997520 0.0013 MDMin: 200 12:39:48 -3372.997520 0.0021 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3372.993714 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2489374736933314 Migration Energy: 0.44829263961355537 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.44629822289448384, 1.255433811506009] [5, 0.44776017665526524, 1.2508936291262671] [6, 0.44829263961355537, 1.2489374736933314] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.44629822289448384, 0.44776017665526524] Fitting Results: (array([ 0.44929403, -0.19173164]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.44776017665526524, 0.44829263961355537] Fitting Results: (array([ 0.44902404, -0.15798352]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.44629822289448384, 0.44776017665526524, 0.44829263961355537] Fitting Results: (array([ 0.44917529, -0.18314956]), array([3.95067632e-09]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.255433811506009, 1.2508936291262671] Fitting Results: (array([1.24613016, 0.59543375]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.2508936291262671, 1.2489374736933314] Fitting Results: (array([1.24625045, 0.58039777]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.255433811506009, 1.2508936291262671, 1.2489374736933314] Fitting Results: (array([1.24618306, 0.59161013]), array([7.84216774e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.449024044776042, 0.00015124262607923988] Vacancy Formation Energy: [1.2462504469997384, 6.73839629024009e-05] 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" 0.449024044776042 "source-unit" "eV" "source-std-uncert-value" 0.00015124262607923988 } "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" [ "fcc" ] } "host-a" { "source-value" 3.884858903288844 "source-unit" "angstrom" } "host-b" { "source-value" 3.884858903288844 "source-unit" "angstrom" } "host-c" { "source-value" 3.884858903288844 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pd" ] } } { "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" 1.2462504469997384 "source-unit" "eV" "source-std-uncert-value" 6.73839629024009e-05 } "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" [ "fcc" ] } "host-a" { "source-value" 3.884858903288844 "source-unit" "angstrom" } "host-b" { "source-value" 3.884858903288844 "source-unit" "angstrom" } "host-c" { "source-value" 3.884858903288844 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.64167297177384 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.884858903288844 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.884858903288844 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.884858903288844 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pd" ] } } ]