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: Zr Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000 hcp [3.214933028954569, 5.172576733515725] 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 10:51:04 -1607.873500 0.9693 MDMin: 1 10:51:05 -1607.952470 0.8197 MDMin: 2 10:51:05 -1608.109664 0.4541 MDMin: 3 10:51:06 -1608.222075 0.1646 MDMin: 4 10:51:06 -1608.274207 0.0798 MDMin: 5 10:51:07 -1608.292197 0.0873 MDMin: 6 10:51:07 -1608.299171 0.0603 MDMin: 7 10:51:08 -1608.301811 0.0495 MDMin: 8 10:51:08 -1608.304602 0.0461 MDMin: 9 10:51:08 -1608.307462 0.0686 MDMin: 10 10:51:09 -1608.309596 0.1244 MDMin: 11 10:51:09 -1608.310634 0.0478 MDMin: 12 10:51:10 -1608.311693 0.0248 MDMin: 13 10:51:10 -1608.313031 0.0323 MDMin: 14 10:51:10 -1608.314540 0.0361 MDMin: 15 10:51:11 -1608.315869 0.0636 MDMin: 16 10:51:11 -1608.316694 0.0350 MDMin: 17 10:51:12 -1608.317311 0.0186 MDMin: 18 10:51:12 -1608.318085 0.0167 MDMin: 19 10:51:12 -1608.319047 0.0191 MDMin: 20 10:51:13 -1608.320027 0.0261 MDMin: 21 10:51:13 -1608.320845 0.0381 MDMin: 22 10:51:14 -1608.321205 0.0136 MDMin: 23 10:51:14 -1608.321679 0.0134 MDMin: 24 10:51:14 -1608.322231 0.0132 MDMin: 25 10:51:15 -1608.322938 0.0148 MDMin: 26 10:51:15 -1608.323555 0.0267 MDMin: 27 10:51:16 -1608.323960 0.0218 MDMin: 28 10:51:16 -1608.324199 0.0131 MDMin: 29 10:51:17 -1608.324517 0.0126 MDMin: 30 10:51:18 -1608.324965 0.0132 MDMin: 31 10:51:18 -1608.325462 0.0131 MDMin: 32 10:51:21 -1608.326009 0.0238 MDMin: 33 10:51:23 -1608.326315 0.0262 MDMin: 34 10:51:26 -1608.326466 0.0117 MDMin: 35 10:51:27 -1608.326687 0.0126 MDMin: 36 10:51:28 -1608.327009 0.0122 MDMin: 37 10:51:30 -1608.327399 0.0129 MDMin: 38 10:51:31 -1608.327842 0.0131 MDMin: 39 10:51:32 -1608.328285 0.0251 MDMin: 40 10:51:32 -1608.328506 0.0194 MDMin: 41 10:51:33 -1608.328591 0.0117 MDMin: 42 10:51:33 -1608.328752 0.0114 MDMin: 43 10:51:34 -1608.328978 0.0119 MDMin: 44 10:51:34 -1608.329253 0.0119 MDMin: 45 10:51:35 -1608.329575 0.0124 MDMin: 46 10:51:35 -1608.329869 0.0207 MDMin: 47 10:51:36 -1608.330028 0.0112 MDMin: 48 10:51:36 -1608.330125 0.0112 MDMin: 49 10:51:37 -1608.330282 0.0109 MDMin: 50 10:51:37 -1608.330471 0.0114 MDMin: 51 10:51:38 -1608.330707 0.0114 MDMin: 52 10:51:38 -1608.330945 0.0126 MDMin: 53 10:51:39 -1608.331119 0.0137 MDMin: 54 10:51:39 -1608.331196 0.0103 MDMin: 55 10:51:39 -1608.331306 0.0106 MDMin: 56 10:51:40 -1608.331462 0.0108 MDMin: 57 10:51:40 -1608.331648 0.0110 MDMin: 58 10:51:41 -1608.331857 0.0117 MDMin: 59 10:51:42 -1608.332015 0.0200 MDMin: 60 10:51:42 -1608.332077 0.0095 MDMin: 61 10:51:43 -1608.332157 0.0103 MDMin: 62 10:51:44 -1608.332295 0.0102 MDMin: 63 10:51:45 -1608.332445 0.0107 MDMin: 64 10:51:45 -1608.332638 0.0110 MDMin: 65 10:51:46 -1608.332810 0.0172 MDMin: 66 10:51:46 -1608.332907 0.0108 MDMin: 67 10:51:47 -1608.332956 0.0096 MDMin: 68 10:51:47 -1608.333034 0.0097 MDMin: 69 10:51:47 -1608.333142 0.0100 MDMin: 70 10:51:48 -1608.333277 0.0102 MDMin: 71 10:51:49 -1608.333431 0.0107 MDMin: 72 10:51:50 -1608.333582 0.0161 MDMin: 73 10:51:50 -1608.333668 0.0104 MDMin: 74 10:51:51 -1608.333705 0.0093 MDMin: 75 10:51:52 -1608.333778 0.0093 MDMin: 76 10:51:52 -1608.333864 0.0096 MDMin: 77 10:51:53 -1608.333983 0.0098 MDMin: 78 10:51:54 -1608.334109 0.0103 MDMin: 79 10:51:55 -1608.334245 0.0132 MDMin: 80 10:51:55 -1608.334328 0.0119 MDMin: 81 10:51:56 -1608.334356 0.0088 MDMin: 82 10:51:56 -1608.334404 0.0091 MDMin: 83 10:51:57 -1608.334478 0.0092 MDMin: 84 10:51:57 -1608.334565 0.0096 MDMin: 85 10:51:58 -1608.334669 0.0101 MDMin: 86 10:51:58 -1608.334764 0.0133 MDMin: 87 10:51:59 -1608.334815 0.0084 MDMin: 88 10:51:59 -1608.334845 0.0088 MDMin: 89 10:52:00 -1608.334901 0.0086 MDMin: 90 10:52:00 -1608.334960 0.0091 MDMin: 91 10:52:01 -1608.335041 0.0091 MDMin: 92 10:52:01 -1608.335110 0.0091 MDMin: 93 10:52:02 -1608.335164 0.0080 MDMin: 94 10:52:02 -1608.335190 0.0082 MDMin: 95 10:52:03 -1608.335239 0.0082 MDMin: 96 10:52:03 -1608.335288 0.0086 MDMin: 97 10:52:04 -1608.335358 0.0087 MDMin: 98 10:52:04 -1608.335417 0.0088 MDMin: 99 10:52:05 -1608.335471 0.0080 MDMin: 100 10:52:05 -1608.335496 0.0078 MDMin: 101 10:52:06 -1608.335537 0.0080 MDMin: 102 10:52:06 -1608.335578 0.0082 MDMin: 103 10:52:07 -1608.335636 0.0084 MDMin: 104 10:52:07 -1608.335687 0.0085 MDMin: 105 10:52:08 -1608.335736 0.0078 MDMin: 106 10:52:08 -1608.335759 0.0075 MDMin: 107 10:52:09 -1608.335793 0.0078 MDMin: 108 10:52:09 -1608.335827 0.0079 MDMin: 109 10:52:10 -1608.335876 0.0082 MDMin: 110 10:52:10 -1608.335919 0.0081 MDMin: 111 10:52:11 -1608.335960 0.0076 MDMin: 112 10:52:11 -1608.335981 0.0074 MDMin: 113 10:52:12 -1608.336011 0.0076 MDMin: 114 10:52:13 -1608.336040 0.0077 MDMin: 115 10:52:13 -1608.336082 0.0079 MDMin: 116 10:52:14 -1608.336117 0.0079 MDMin: 117 10:52:15 -1608.336153 0.0075 MDMin: 118 10:52:15 -1608.336172 0.0073 MDMin: 119 10:52:16 -1608.336199 0.0074 MDMin: 120 10:52:16 -1608.336224 0.0076 MDMin: 121 10:52:17 -1608.336259 0.0077 MDMin: 122 10:52:18 -1608.336288 0.0077 MDMin: 123 10:52:19 -1608.336320 0.0074 MDMin: 124 10:52:19 -1608.336337 0.0072 MDMin: 125 10:52:20 -1608.336362 0.0073 MDMin: 126 10:52:21 -1608.336383 0.0074 MDMin: 127 10:52:21 -1608.336413 0.0075 MDMin: 128 10:52:22 -1608.336437 0.0075 MDMin: 129 10:52:23 -1608.336465 0.0073 MDMin: 130 10:52:23 -1608.336481 0.0071 MDMin: 131 10:52:24 -1608.336503 0.0072 MDMin: 132 10:52:24 -1608.336521 0.0073 MDMin: 133 10:52:25 -1608.336547 0.0074 MDMin: 134 10:52:25 -1608.336567 0.0073 MDMin: 135 10:52:26 -1608.336591 0.0072 MDMin: 136 10:52:26 -1608.336605 0.0071 MDMin: 137 10:52:27 -1608.336626 0.0071 MDMin: 138 10:52:27 -1608.336641 0.0072 MDMin: 139 10:52:28 -1608.336663 0.0072 MDMin: 140 10:52:28 -1608.336679 0.0072 MDMin: 141 10:52:29 -1608.336701 0.0071 MDMin: 142 10:52:30 -1608.336714 0.0070 MDMin: 143 10:52:30 -1608.336732 0.0070 MDMin: 144 10:52:31 -1608.336745 0.0071 MDMin: 145 10:52:32 -1608.336764 0.0071 MDMin: 146 10:52:32 -1608.336778 0.0071 MDMin: 147 10:52:33 -1608.336797 0.0070 MDMin: 148 10:52:33 -1608.336808 0.0069 MDMin: 149 10:52:34 -1608.336825 0.0069 MDMin: 150 10:52:34 -1608.336835 0.0070 MDMin: 151 10:52:35 -1608.336852 0.0070 MDMin: 152 10:52:36 -1608.336863 0.0070 MDMin: 153 10:52:36 -1608.336880 0.0069 MDMin: 154 10:52:37 -1608.336890 0.0069 MDMin: 155 10:52:37 -1608.336905 0.0069 MDMin: 156 10:52:38 -1608.336914 0.0069 MDMin: 157 10:52:38 -1608.336929 0.0069 MDMin: 158 10:52:39 -1608.336938 0.0069 MDMin: 159 10:52:39 -1608.336953 0.0069 MDMin: 160 10:52:40 -1608.336961 0.0068 MDMin: 161 10:52:40 -1608.336975 0.0068 MDMin: 162 10:52:41 -1608.336982 0.0068 MDMin: 163 10:52:41 -1608.336995 0.0068 MDMin: 164 10:52:42 -1608.337002 0.0068 MDMin: 165 10:52:42 -1608.337016 0.0068 MDMin: 166 10:52:43 -1608.337022 0.0068 MDMin: 167 10:52:43 -1608.337035 0.0067 MDMin: 168 10:52:43 -1608.337041 0.0067 MDMin: 169 10:52:44 -1608.337053 0.0067 MDMin: 170 10:52:44 -1608.337058 0.0067 MDMin: 171 10:52:45 -1608.337070 0.0067 MDMin: 172 10:52:45 -1608.337075 0.0067 MDMin: 173 10:52:46 -1608.337086 0.0067 MDMin: 174 10:52:46 -1608.337091 0.0067 MDMin: 175 10:52:46 -1608.337102 0.0067 MDMin: 176 10:52:47 -1608.337107 0.0066 MDMin: 177 10:52:47 -1608.337117 0.0066 MDMin: 178 10:52:47 -1608.337121 0.0066 MDMin: 179 10:52:48 -1608.337131 0.0066 MDMin: 180 10:52:48 -1608.337135 0.0066 MDMin: 181 10:52:48 -1608.337144 0.0066 MDMin: 182 10:52:49 -1608.337148 0.0066 MDMin: 183 10:52:49 -1608.337157 0.0066 MDMin: 184 10:52:50 -1608.337160 0.0066 MDMin: 185 10:52:50 -1608.337169 0.0065 MDMin: 186 10:52:50 -1608.337172 0.0065 MDMin: 187 10:52:51 -1608.337180 0.0065 MDMin: 188 10:52:51 -1608.337183 0.0065 MDMin: 189 10:52:52 -1608.337191 0.0065 MDMin: 190 10:52:52 -1608.337193 0.0065 MDMin: 191 10:52:53 -1608.337201 0.0065 MDMin: 192 10:52:53 -1608.337203 0.0065 MDMin: 193 10:52:54 -1608.337210 0.0065 MDMin: 194 10:52:54 -1608.337212 0.0065 MDMin: 195 10:52:55 -1608.337219 0.0064 MDMin: 196 10:52:55 -1608.337221 0.0064 MDMin: 197 10:52:55 -1608.337228 0.0064 MDMin: 198 10:52:56 -1608.337229 0.0064 MDMin: 199 10:52:57 -1608.337236 0.0064 MDMin: 200 10:52:57 -1608.337237 0.0064 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1608.331630 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6796549200419122 Migration Energy: 0.8403916801185005 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:53:01 -2785.283085 0.9737 MDMin: 1 10:53:01 -2785.362682 0.8229 MDMin: 2 10:53:02 -2785.520824 0.4545 MDMin: 3 10:53:02 -2785.633287 0.1637 MDMin: 4 10:53:03 -2785.684265 0.0792 MDMin: 5 10:53:03 -2785.700520 0.0929 MDMin: 6 10:53:04 -2785.707205 0.0451 MDMin: 7 10:53:04 -2785.710090 0.0593 MDMin: 8 10:53:05 -2785.712933 0.0629 MDMin: 9 10:53:05 -2785.715319 0.0982 MDMin: 10 10:53:06 -2785.716711 0.0860 MDMin: 11 10:53:07 -2785.717757 0.0404 MDMin: 12 10:53:07 -2785.718997 0.0278 MDMin: 13 10:53:08 -2785.720411 0.0431 MDMin: 14 10:53:08 -2785.721859 0.0536 MDMin: 15 10:53:09 -2785.722875 0.0591 MDMin: 16 10:53:09 -2785.723580 0.0217 MDMin: 17 10:53:10 -2785.724366 0.0198 MDMin: 18 10:53:10 -2785.725305 0.0195 MDMin: 19 10:53:11 -2785.726359 0.0317 MDMin: 20 10:53:12 -2785.727218 0.0398 MDMin: 21 10:53:12 -2785.727744 0.0228 MDMin: 22 10:53:13 -2785.728213 0.0141 MDMin: 23 10:53:13 -2785.728783 0.0125 MDMin: 24 10:53:14 -2785.729474 0.0146 MDMin: 25 10:53:15 -2785.730136 0.0219 MDMin: 26 10:53:15 -2785.730631 0.0194 MDMin: 27 10:53:16 -2785.730898 0.0109 MDMin: 28 10:53:17 -2785.731251 0.0100 MDMin: 29 10:53:17 -2785.731699 0.0109 MDMin: 30 10:53:18 -2785.732208 0.0129 MDMin: 31 10:53:18 -2785.732688 0.0199 MDMin: 32 10:53:19 -2785.732939 0.0135 MDMin: 33 10:53:19 -2785.733143 0.0101 MDMin: 34 10:53:20 -2785.733403 0.0098 MDMin: 35 10:53:20 -2785.733753 0.0103 MDMin: 36 10:53:21 -2785.734129 0.0115 MDMin: 37 10:53:21 -2785.734485 0.0177 MDMin: 38 10:53:21 -2785.734651 0.0092 MDMin: 39 10:53:22 -2785.734813 0.0097 MDMin: 40 10:53:22 -2785.735018 0.0095 MDMin: 41 10:53:23 -2785.735286 0.0100 MDMin: 42 10:53:24 -2785.735569 0.0103 MDMin: 43 10:53:25 -2785.735824 0.0149 MDMin: 44 10:53:25 -2785.735946 0.0089 MDMin: 45 10:53:26 -2785.736080 0.0094 MDMin: 46 10:53:27 -2785.736253 0.0093 MDMin: 47 10:53:27 -2785.736468 0.0097 MDMin: 48 10:53:28 -2785.736692 0.0110 MDMin: 49 10:53:29 -2785.736875 0.0146 MDMin: 50 10:53:29 -2785.736967 0.0086 MDMin: 51 10:53:30 -2785.737077 0.0091 MDMin: 52 10:53:30 -2785.737222 0.0091 MDMin: 53 10:53:31 -2785.737395 0.0094 MDMin: 54 10:53:31 -2785.737563 0.0152 MDMin: 55 10:53:32 -2785.737672 0.0100 MDMin: 56 10:53:33 -2785.737739 0.0086 MDMin: 57 10:53:33 -2785.737837 0.0088 MDMin: 58 10:53:34 -2785.737960 0.0090 MDMin: 59 10:53:35 -2785.738112 0.0093 MDMin: 60 10:53:36 -2785.738256 0.0113 MDMin: 61 10:53:37 -2785.738352 0.0084 MDMin: 62 10:53:37 -2785.738407 0.0084 MDMin: 63 10:53:38 -2785.738492 0.0086 MDMin: 64 10:53:38 -2785.738596 0.0088 MDMin: 65 10:53:39 -2785.738729 0.0091 MDMin: 66 10:53:39 -2785.738859 0.0100 MDMin: 67 10:53:40 -2785.738954 0.0092 MDMin: 68 10:53:40 -2785.738999 0.0081 MDMin: 69 10:53:41 -2785.739067 0.0084 MDMin: 70 10:53:41 -2785.739157 0.0086 MDMin: 71 10:53:42 -2785.739272 0.0090 MDMin: 72 10:53:42 -2785.739396 0.0093 MDMin: 73 10:53:43 -2785.739503 0.0112 MDMin: 74 10:53:44 -2785.739549 0.0077 MDMin: 75 10:53:44 -2785.739598 0.0084 MDMin: 76 10:53:45 -2785.739679 0.0083 MDMin: 77 10:53:45 -2785.739768 0.0088 MDMin: 78 10:53:46 -2785.739880 0.0090 MDMin: 79 10:53:46 -2785.739970 0.0100 MDMin: 80 10:53:47 -2785.740019 0.0077 MDMin: 81 10:53:47 -2785.740058 0.0082 MDMin: 82 10:53:48 -2785.740125 0.0081 MDMin: 83 10:53:48 -2785.740197 0.0086 MDMin: 84 10:53:49 -2785.740285 0.0086 MDMin: 85 10:53:50 -2785.740351 0.0083 MDMin: 86 10:53:51 -2785.740395 0.0076 MDMin: 87 10:53:51 -2785.740430 0.0081 MDMin: 88 10:53:52 -2785.740492 0.0080 MDMin: 89 10:53:53 -2785.740554 0.0084 MDMin: 90 10:53:53 -2785.740632 0.0084 MDMin: 91 10:53:54 -2785.740688 0.0081 MDMin: 92 10:53:54 -2785.740729 0.0076 MDMin: 93 10:53:55 -2785.740762 0.0079 MDMin: 94 10:53:56 -2785.740818 0.0080 MDMin: 95 10:53:56 -2785.740874 0.0083 MDMin: 96 10:53:57 -2785.740944 0.0083 MDMin: 97 10:53:57 -2785.740995 0.0080 MDMin: 98 10:53:58 -2785.741036 0.0076 MDMin: 99 10:53:58 -2785.741067 0.0078 MDMin: 100 10:53:59 -2785.741117 0.0079 MDMin: 101 10:53:59 -2785.741166 0.0082 MDMin: 102 10:54:00 -2785.741229 0.0082 MDMin: 103 10:54:00 -2785.741276 0.0080 MDMin: 104 10:54:01 -2785.741317 0.0075 MDMin: 105 10:54:01 -2785.741345 0.0077 MDMin: 106 10:54:02 -2785.741389 0.0077 MDMin: 107 10:54:02 -2785.741428 0.0079 MDMin: 108 10:54:03 -2785.741477 0.0078 MDMin: 109 10:54:03 -2785.741510 0.0076 MDMin: 110 10:54:04 -2785.741543 0.0074 MDMin: 111 10:54:04 -2785.741568 0.0076 MDMin: 112 10:54:05 -2785.741608 0.0077 MDMin: 113 10:54:05 -2785.741644 0.0078 MDMin: 114 10:54:06 -2785.741688 0.0077 MDMin: 115 10:54:06 -2785.741718 0.0075 MDMin: 116 10:54:07 -2785.741749 0.0074 MDMin: 117 10:54:07 -2785.741775 0.0075 MDMin: 118 10:54:08 -2785.741812 0.0076 MDMin: 119 10:54:08 -2785.741845 0.0077 MDMin: 120 10:54:09 -2785.741884 0.0077 MDMin: 121 10:54:09 -2785.741912 0.0075 MDMin: 122 10:54:10 -2785.741941 0.0074 MDMin: 123 10:54:10 -2785.741966 0.0075 MDMin: 124 10:54:11 -2785.742000 0.0076 MDMin: 125 10:54:11 -2785.742030 0.0077 MDMin: 126 10:54:12 -2785.742065 0.0076 MDMin: 127 10:54:12 -2785.742091 0.0074 MDMin: 128 10:54:13 -2785.742118 0.0074 MDMin: 129 10:54:14 -2785.742141 0.0074 MDMin: 130 10:54:14 -2785.742172 0.0075 MDMin: 131 10:54:14 -2785.742199 0.0076 MDMin: 132 10:54:15 -2785.742230 0.0075 MDMin: 133 10:54:15 -2785.742253 0.0074 MDMin: 134 10:54:16 -2785.742279 0.0073 MDMin: 135 10:54:16 -2785.742301 0.0074 MDMin: 136 10:54:17 -2785.742328 0.0075 MDMin: 137 10:54:17 -2785.742353 0.0075 MDMin: 138 10:54:17 -2785.742380 0.0074 MDMin: 139 10:54:18 -2785.742402 0.0073 MDMin: 140 10:54:18 -2785.742426 0.0073 MDMin: 141 10:54:18 -2785.742446 0.0073 MDMin: 142 10:54:19 -2785.742471 0.0074 MDMin: 143 10:54:19 -2785.742493 0.0074 MDMin: 144 10:54:20 -2785.742518 0.0074 MDMin: 145 10:54:20 -2785.742537 0.0073 MDMin: 146 10:54:21 -2785.742560 0.0072 MDMin: 147 10:54:21 -2785.742578 0.0072 MDMin: 148 10:54:22 -2785.742601 0.0073 MDMin: 149 10:54:22 -2785.742621 0.0073 MDMin: 150 10:54:23 -2785.742643 0.0072 MDMin: 151 10:54:23 -2785.742662 0.0072 MDMin: 152 10:54:24 -2785.742682 0.0072 MDMin: 153 10:54:24 -2785.742699 0.0072 MDMin: 154 10:54:25 -2785.742720 0.0072 MDMin: 155 10:54:25 -2785.742738 0.0072 MDMin: 156 10:54:26 -2785.742759 0.0072 MDMin: 157 10:54:26 -2785.742775 0.0072 MDMin: 158 10:54:27 -2785.742794 0.0072 MDMin: 159 10:54:27 -2785.742810 0.0072 MDMin: 160 10:54:28 -2785.742829 0.0072 MDMin: 161 10:54:28 -2785.742845 0.0072 MDMin: 162 10:54:29 -2785.742864 0.0072 MDMin: 163 10:54:29 -2785.742879 0.0072 MDMin: 164 10:54:30 -2785.742897 0.0071 MDMin: 165 10:54:30 -2785.742912 0.0071 MDMin: 166 10:54:31 -2785.742929 0.0071 MDMin: 167 10:54:31 -2785.742943 0.0072 MDMin: 168 10:54:32 -2785.742960 0.0071 MDMin: 169 10:54:32 -2785.742975 0.0071 MDMin: 170 10:54:33 -2785.742991 0.0071 MDMin: 171 10:54:34 -2785.743004 0.0071 MDMin: 172 10:54:34 -2785.743020 0.0071 MDMin: 173 10:54:35 -2785.743033 0.0071 MDMin: 174 10:54:35 -2785.743049 0.0071 MDMin: 175 10:54:36 -2785.743062 0.0071 MDMin: 176 10:54:37 -2785.743077 0.0071 MDMin: 177 10:54:37 -2785.743089 0.0071 MDMin: 178 10:54:38 -2785.743103 0.0071 MDMin: 179 10:54:38 -2785.743116 0.0071 MDMin: 180 10:54:39 -2785.743130 0.0071 MDMin: 181 10:54:39 -2785.743141 0.0070 MDMin: 182 10:54:40 -2785.743155 0.0070 MDMin: 183 10:54:40 -2785.743166 0.0070 MDMin: 184 10:54:41 -2785.743179 0.0070 MDMin: 185 10:54:41 -2785.743191 0.0070 MDMin: 186 10:54:42 -2785.743203 0.0070 MDMin: 187 10:54:43 -2785.743214 0.0070 MDMin: 188 10:54:43 -2785.743227 0.0070 MDMin: 189 10:54:43 -2785.743237 0.0070 MDMin: 190 10:54:44 -2785.743249 0.0070 MDMin: 191 10:54:44 -2785.743259 0.0070 MDMin: 192 10:54:45 -2785.743271 0.0070 MDMin: 193 10:54:45 -2785.743281 0.0070 MDMin: 194 10:54:46 -2785.743292 0.0070 MDMin: 195 10:54:47 -2785.743302 0.0070 MDMin: 196 10:54:47 -2785.743313 0.0070 MDMin: 197 10:54:48 -2785.743322 0.0070 MDMin: 198 10:54:48 -2785.743333 0.0070 MDMin: 199 10:54:49 -2785.743342 0.0070 MDMin: 200 10:54:49 -2785.743352 0.0070 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2785.737518 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6767827430817306 Migration Energy: 0.8470359323332559 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:54:53 -4428.481082 0.9769 MDMin: 1 10:54:53 -4428.561103 0.8253 MDMin: 2 10:54:54 -4428.719900 0.4551 MDMin: 3 10:54:55 -4428.832534 0.1632 MDMin: 4 10:54:55 -4428.883199 0.0796 MDMin: 5 10:54:56 -4428.898488 0.0968 MDMin: 6 10:54:57 -4428.904901 0.0401 MDMin: 7 10:54:58 -4428.907986 0.0592 MDMin: 8 10:54:58 -4428.910905 0.0762 MDMin: 9 10:54:59 -4428.913010 0.1151 MDMin: 10 10:54:59 -4428.914035 0.0530 MDMin: 11 10:55:00 -4428.915123 0.0359 MDMin: 12 10:55:01 -4428.916461 0.0303 MDMin: 13 10:55:01 -4428.917868 0.0526 MDMin: 14 10:55:02 -4428.919131 0.0621 MDMin: 15 10:55:02 -4428.919896 0.0396 MDMin: 16 10:55:04 -4428.920589 0.0194 MDMin: 17 10:55:05 -4428.921438 0.0203 MDMin: 18 10:55:05 -4428.922393 0.0219 MDMin: 19 10:55:06 -4428.923381 0.0385 MDMin: 20 10:55:06 -4428.924037 0.0341 MDMin: 21 10:55:07 -4428.924482 0.0144 MDMin: 22 10:55:07 -4428.925000 0.0129 MDMin: 23 10:55:08 -4428.925629 0.0122 MDMin: 24 10:55:08 -4428.926355 0.0162 MDMin: 25 10:55:09 -4428.926957 0.0261 MDMin: 26 10:55:09 -4428.927304 0.0131 MDMin: 27 10:55:09 -4428.927609 0.0101 MDMin: 28 10:55:10 -4428.927992 0.0094 MDMin: 29 10:55:10 -4428.928474 0.0101 MDMin: 30 10:55:11 -4428.928956 0.0177 MDMin: 31 10:55:11 -4428.929342 0.0193 MDMin: 32 10:55:12 -4428.929531 0.0097 MDMin: 33 10:55:12 -4428.929790 0.0087 MDMin: 34 10:55:13 -4428.930111 0.0096 MDMin: 35 10:55:13 -4428.930499 0.0092 MDMin: 36 10:55:14 -4428.930880 0.0181 MDMin: 37 10:55:14 -4428.931115 0.0149 MDMin: 38 10:55:15 -4428.931255 0.0087 MDMin: 39 10:55:15 -4428.931445 0.0085 MDMin: 40 10:55:15 -4428.931710 0.0090 MDMin: 41 10:55:16 -4428.932017 0.0091 MDMin: 42 10:55:16 -4428.932353 0.0136 MDMin: 43 10:55:17 -4428.932580 0.0174 MDMin: 44 10:55:17 -4428.932670 0.0079 MDMin: 45 10:55:18 -4428.932805 0.0086 MDMin: 46 10:55:18 -4428.933006 0.0083 MDMin: 47 10:55:19 -4428.933237 0.0091 MDMin: 48 10:55:19 -4428.933511 0.0094 MDMin: 49 10:55:20 -4428.933756 0.0157 MDMin: 50 10:55:20 -4428.933876 0.0082 MDMin: 51 10:55:21 -4428.933951 0.0079 MDMin: 52 10:55:21 -4428.934064 0.0080 MDMin: 53 10:55:22 -4428.934211 0.0083 MDMin: 54 10:55:23 -4428.934389 0.0086 MDMin: 55 10:55:23 -4428.934577 0.0107 MDMin: 56 10:55:24 -4428.934710 0.0177 MDMin: 57 10:55:24 -4428.934756 0.0071 MDMin: 58 10:55:25 -4428.934828 0.0079 MDMin: 59 10:55:26 -4428.934940 0.0078 MDMin: 60 10:55:27 -4428.935066 0.0083 MDMin: 61 10:55:27 -4428.935212 0.0120 MDMin: 62 10:55:28 -4428.935311 0.0165 MDMin: 63 10:55:29 -4428.935356 0.0072 MDMin: 64 10:55:29 -4428.935414 0.0077 MDMin: 65 10:55:30 -4428.935509 0.0077 MDMin: 66 10:55:30 -4428.935615 0.0083 MDMin: 67 10:55:31 -4428.935747 0.0086 MDMin: 68 10:55:32 -4428.935866 0.0132 MDMin: 69 10:55:32 -4428.935942 0.0103 MDMin: 70 10:55:33 -4428.935974 0.0075 MDMin: 71 10:55:33 -4428.936031 0.0073 MDMin: 72 10:55:34 -4428.936100 0.0078 MDMin: 73 10:55:34 -4428.936192 0.0079 MDMin: 74 10:55:35 -4428.936284 0.0083 MDMin: 75 10:55:35 -4428.936363 0.0097 MDMin: 76 10:55:36 -4428.936394 0.0069 MDMin: 77 10:55:37 -4428.936438 0.0074 MDMin: 78 10:55:38 -4428.936499 0.0075 MDMin: 79 10:55:38 -4428.936576 0.0080 MDMin: 80 10:55:39 -4428.936662 0.0083 MDMin: 81 10:55:40 -4428.936745 0.0092 MDMin: 82 10:55:41 -4428.936792 0.0069 MDMin: 83 10:55:41 -4428.936820 0.0073 MDMin: 84 10:55:42 -4428.936865 0.0072 MDMin: 85 10:55:43 -4428.936919 0.0076 MDMin: 86 10:55:43 -4428.936987 0.0078 MDMin: 87 10:55:44 -4428.937057 0.0082 MDMin: 88 10:55:44 -4428.937119 0.0077 MDMin: 89 10:55:45 -4428.937151 0.0069 MDMin: 90 10:55:46 -4428.937181 0.0072 MDMin: 91 10:55:46 -4428.937224 0.0073 MDMin: 92 10:55:47 -4428.937270 0.0075 MDMin: 93 10:55:48 -4428.937320 0.0074 MDMin: 94 10:55:48 -4428.937355 0.0070 MDMin: 95 10:55:49 -4428.937383 0.0069 MDMin: 96 10:55:49 -4428.937412 0.0071 MDMin: 97 10:55:50 -4428.937453 0.0073 MDMin: 98 10:55:50 -4428.937496 0.0074 MDMin: 99 10:55:51 -4428.937542 0.0074 MDMin: 100 10:55:51 -4428.937574 0.0070 MDMin: 101 10:55:52 -4428.937601 0.0069 MDMin: 102 10:55:53 -4428.937629 0.0071 MDMin: 103 10:55:53 -4428.937667 0.0072 MDMin: 104 10:55:54 -4428.937705 0.0074 MDMin: 105 10:55:55 -4428.937746 0.0073 MDMin: 106 10:55:55 -4428.937776 0.0070 MDMin: 107 10:55:56 -4428.937802 0.0069 MDMin: 108 10:55:56 -4428.937828 0.0070 MDMin: 109 10:55:57 -4428.937862 0.0072 MDMin: 110 10:55:57 -4428.937896 0.0073 MDMin: 111 10:55:58 -4428.937932 0.0072 MDMin: 112 10:55:58 -4428.937959 0.0070 MDMin: 113 10:55:58 -4428.937985 0.0069 MDMin: 114 10:55:59 -4428.938008 0.0070 MDMin: 115 10:55:59 -4428.938039 0.0071 MDMin: 116 10:56:00 -4428.938069 0.0072 MDMin: 117 10:56:00 -4428.938101 0.0071 MDMin: 118 10:56:01 -4428.938125 0.0069 MDMin: 119 10:56:02 -4428.938150 0.0069 MDMin: 120 10:56:02 -4428.938172 0.0070 MDMin: 121 10:56:02 -4428.938200 0.0071 MDMin: 122 10:56:03 -4428.938226 0.0071 MDMin: 123 10:56:03 -4428.938255 0.0070 MDMin: 124 10:56:04 -4428.938277 0.0069 MDMin: 125 10:56:04 -4428.938301 0.0069 MDMin: 126 10:56:05 -4428.938321 0.0069 MDMin: 127 10:56:05 -4428.938348 0.0070 MDMin: 128 10:56:05 -4428.938371 0.0070 MDMin: 129 10:56:06 -4428.938398 0.0070 MDMin: 130 10:56:06 -4428.938417 0.0069 MDMin: 131 10:56:07 -4428.938440 0.0069 MDMin: 132 10:56:07 -4428.938459 0.0069 MDMin: 133 10:56:07 -4428.938484 0.0070 MDMin: 134 10:56:08 -4428.938504 0.0070 MDMin: 135 10:56:08 -4428.938529 0.0069 MDMin: 136 10:56:09 -4428.938547 0.0069 MDMin: 137 10:56:10 -4428.938569 0.0069 MDMin: 138 10:56:10 -4428.938587 0.0069 MDMin: 139 10:56:10 -4428.938610 0.0069 MDMin: 140 10:56:11 -4428.938628 0.0069 MDMin: 141 10:56:11 -4428.938651 0.0069 MDMin: 142 10:56:12 -4428.938668 0.0069 MDMin: 143 10:56:12 -4428.938689 0.0068 MDMin: 144 10:56:13 -4428.938705 0.0068 MDMin: 145 10:56:13 -4428.938726 0.0069 MDMin: 146 10:56:14 -4428.938743 0.0069 MDMin: 147 10:56:14 -4428.938764 0.0069 MDMin: 148 10:56:15 -4428.938780 0.0068 MDMin: 149 10:56:16 -4428.938800 0.0068 MDMin: 150 10:56:16 -4428.938815 0.0068 MDMin: 151 10:56:17 -4428.938835 0.0068 MDMin: 152 10:56:17 -4428.938850 0.0068 MDMin: 153 10:56:18 -4428.938870 0.0068 MDMin: 154 10:56:18 -4428.938884 0.0068 MDMin: 155 10:56:19 -4428.938903 0.0068 MDMin: 156 10:56:19 -4428.938917 0.0068 MDMin: 157 10:56:20 -4428.938936 0.0068 MDMin: 158 10:56:20 -4428.938949 0.0068 MDMin: 159 10:56:21 -4428.938968 0.0068 MDMin: 160 10:56:21 -4428.938981 0.0068 MDMin: 161 10:56:22 -4428.938999 0.0068 MDMin: 162 10:56:22 -4428.939012 0.0068 MDMin: 163 10:56:23 -4428.939030 0.0068 MDMin: 164 10:56:23 -4428.939042 0.0068 MDMin: 165 10:56:24 -4428.939060 0.0068 MDMin: 166 10:56:24 -4428.939072 0.0068 MDMin: 167 10:56:25 -4428.939089 0.0068 MDMin: 168 10:56:25 -4428.939101 0.0068 MDMin: 169 10:56:26 -4428.939117 0.0068 MDMin: 170 10:56:26 -4428.939129 0.0068 MDMin: 171 10:56:27 -4428.939145 0.0068 MDMin: 172 10:56:27 -4428.939156 0.0067 MDMin: 173 10:56:27 -4428.939172 0.0067 MDMin: 174 10:56:28 -4428.939183 0.0067 MDMin: 175 10:56:28 -4428.939199 0.0067 MDMin: 176 10:56:29 -4428.939209 0.0067 MDMin: 177 10:56:29 -4428.939225 0.0067 MDMin: 178 10:56:30 -4428.939235 0.0067 MDMin: 179 10:56:30 -4428.939250 0.0067 MDMin: 180 10:56:31 -4428.939260 0.0067 MDMin: 181 10:56:31 -4428.939275 0.0067 MDMin: 182 10:56:31 -4428.939284 0.0067 MDMin: 183 10:56:32 -4428.939299 0.0067 MDMin: 184 10:56:32 -4428.939308 0.0067 MDMin: 185 10:56:33 -4428.939323 0.0067 MDMin: 186 10:56:33 -4428.939332 0.0067 MDMin: 187 10:56:34 -4428.939346 0.0067 MDMin: 188 10:56:34 -4428.939355 0.0067 MDMin: 189 10:56:35 -4428.939369 0.0067 MDMin: 190 10:56:35 -4428.939377 0.0067 MDMin: 191 10:56:36 -4428.939391 0.0067 MDMin: 192 10:56:36 -4428.939399 0.0067 MDMin: 193 10:56:37 -4428.939412 0.0067 MDMin: 194 10:56:37 -4428.939420 0.0067 MDMin: 195 10:56:37 -4428.939433 0.0067 MDMin: 196 10:56:38 -4428.939441 0.0067 MDMin: 197 10:56:38 -4428.939454 0.0067 MDMin: 198 10:56:39 -4428.939461 0.0067 MDMin: 199 10:56:39 -4428.939474 0.0067 MDMin: 200 10:56:39 -4428.939481 0.0066 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4428.933548 Iterations: 15 Function evaluations: 30 Formation Energy: 1.67528182542992 Migration Energy: 0.85060320815046 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8403916801185005, 1.6796549200419122] [6, 0.8470359323332559, 1.6767827430817306] [7, 0.85060320815046, 1.67528182542992] [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: [0.8403916801185005, 0.8470359323332559] Fitting Results: (array([ 0.85616265, -1.97137154]), 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: [0.8470359323332559, 0.85060320815046] Fitting Results: (array([ 0.85667039, -2.08104197]), 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: [0.8403916801185005, 0.8470359323332559, 0.85060320815046] Fitting Results: (array([ 0.85639027, -2.00320492]), array([9.99898459e-09]), 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: [1.6796549200419122, 1.6767827430817306] Fitting Results: (array([1.67283745, 0.85218437]), 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: [1.6767827430817306, 1.67528182542992] Fitting Results: (array([1.67272908, 0.87559045]), 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: [1.6796549200419122, 1.6767827430817306, 1.67528182542992] Fitting Results: (array([1.67278887, 0.85897831]), array([4.55442926e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8566703859183029, 0.0002801178102570523] Vacancy Formation Energy: [1.6727290835969197, 5.978328203171124e-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" 0.8566703859183029 "source-unit" "eV" "source-std-uncert-value" 0.0002801178102570523 } "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" [ "hcp" ] } "host-a" { "source-value" 3.214933028954569 "source-unit" "angstrom" } "host-b" { "source-value" 3.214933028954569 "source-unit" "angstrom" } "host-c" { "source-value" 5.172576733515725 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } } { "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" 1.6727290835969197 "source-unit" "eV" "source-std-uncert-value" 5.978328203171124e-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" [ "hcp" ] } "host-a" { "source-value" 3.214933028954569 "source-unit" "angstrom" } "host-b" { "source-value" 3.214933028954569 "source-unit" "angstrom" } "host-c" { "source-value" 5.172576733515725 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" -12.938567686861116 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.214933028954569 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.214933028954569 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.172576733515725 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } ]