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: Ti MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 hcp [2.919999994395766, 4.768340023466246] 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 10:30:09 -1209.183111 1.2585 MDMin: 1 10:30:10 -1209.322939 0.9469 MDMin: 2 10:30:11 -1209.522609 0.3298 MDMin: 3 10:30:12 -1209.592314 0.1227 MDMin: 4 10:30:13 -1209.608771 0.1467 MDMin: 5 10:30:14 -1209.613996 0.1644 MDMin: 6 10:30:15 -1209.617507 0.1182 MDMin: 7 10:30:16 -1209.620199 0.0991 MDMin: 8 10:30:18 -1209.622331 0.0715 MDMin: 9 10:30:19 -1209.624225 0.0617 MDMin: 10 10:30:21 -1209.626012 0.0647 MDMin: 11 10:30:22 -1209.627555 0.0658 MDMin: 12 10:30:23 -1209.628739 0.0561 MDMin: 13 10:30:24 -1209.629739 0.0438 MDMin: 14 10:30:25 -1209.630690 0.0424 MDMin: 15 10:30:26 -1209.631543 0.0453 MDMin: 16 10:30:27 -1209.632206 0.0396 MDMin: 17 10:30:28 -1209.632738 0.0289 MDMin: 18 10:30:29 -1209.633247 0.0255 MDMin: 19 10:30:30 -1209.633744 0.0287 MDMin: 20 10:30:31 -1209.634154 0.0274 MDMin: 21 10:30:33 -1209.634454 0.0203 MDMin: 22 10:30:34 -1209.634750 0.0172 MDMin: 23 10:30:35 -1209.635047 0.0192 MDMin: 24 10:30:36 -1209.635321 0.0198 MDMin: 25 10:30:37 -1209.635518 0.0173 MDMin: 26 10:30:39 -1209.635693 0.0141 MDMin: 27 10:30:40 -1209.635884 0.0149 MDMin: 28 10:30:42 -1209.636076 0.0166 MDMin: 29 10:30:43 -1209.636225 0.0169 MDMin: 30 10:30:44 -1209.636339 0.0118 MDMin: 31 10:30:45 -1209.636462 0.0117 MDMin: 32 10:30:47 -1209.636601 0.0128 MDMin: 33 10:30:48 -1209.636723 0.0157 MDMin: 34 10:30:50 -1209.636809 0.0107 MDMin: 35 10:30:51 -1209.636889 0.0094 MDMin: 36 10:30:53 -1209.636989 0.0094 MDMin: 37 10:30:53 -1209.637086 0.0129 MDMin: 38 10:30:55 -1209.637164 0.0111 MDMin: 39 10:30:56 -1209.637219 0.0081 MDMin: 40 10:30:58 -1209.637287 0.0070 MDMin: 41 10:31:00 -1209.637365 0.0095 MDMin: 42 10:31:02 -1209.637436 0.0109 MDMin: 43 10:31:03 -1209.637485 0.0079 MDMin: 44 10:31:03 -1209.637529 0.0057 MDMin: 45 10:31:04 -1209.637588 0.0071 MDMin: 46 10:31:06 -1209.637647 0.0087 MDMin: 47 10:31:07 -1209.637694 0.0084 MDMin: 48 10:31:08 -1209.637729 0.0052 MDMin: 49 10:31:10 -1209.637769 0.0053 MDMin: 50 10:31:11 -1209.637819 0.0068 MDMin: 51 10:31:13 -1209.637863 0.0088 MDMin: 52 10:31:14 -1209.637895 0.0061 MDMin: 53 10:31:15 -1209.637923 0.0046 MDMin: 54 10:31:16 -1209.637959 0.0056 MDMin: 55 10:31:18 -1209.637997 0.0077 MDMin: 56 10:31:19 -1209.638028 0.0077 MDMin: 57 10:31:20 -1209.638052 0.0048 MDMin: 58 10:31:21 -1209.638077 0.0046 MDMin: 59 10:31:22 -1209.638109 0.0063 MDMin: 60 10:31:24 -1209.638134 0.0087 MDMin: 61 10:31:25 -1209.638156 0.0064 MDMin: 62 10:31:26 -1209.638174 0.0044 MDMin: 63 10:31:27 -1209.638198 0.0050 MDMin: 64 10:31:29 -1209.638222 0.0067 MDMin: 65 10:31:30 -1209.638244 0.0074 MDMin: 66 10:31:31 -1209.638259 0.0055 MDMin: 67 10:31:32 -1209.638277 0.0046 MDMin: 68 10:31:34 -1209.638295 0.0050 MDMin: 69 10:31:35 -1209.638315 0.0063 MDMin: 70 10:31:37 -1209.638332 0.0059 MDMin: 71 10:31:38 -1209.638346 0.0046 MDMin: 72 10:31:39 -1209.638360 0.0041 MDMin: 73 10:31:40 -1209.638376 0.0050 MDMin: 74 10:31:41 -1209.638392 0.0053 MDMin: 75 10:31:42 -1209.638402 0.0056 MDMin: 76 10:31:44 -1209.638415 0.0042 MDMin: 77 10:31:45 -1209.638425 0.0044 MDMin: 78 10:31:47 -1209.638439 0.0044 MDMin: 79 10:31:48 -1209.638448 0.0052 MDMin: 80 10:31:49 -1209.638460 0.0042 MDMin: 81 10:31:50 -1209.638468 0.0041 MDMin: 82 10:31:51 -1209.638479 0.0037 MDMin: 83 10:31:53 -1209.638487 0.0047 MDMin: 84 10:31:54 -1209.638499 0.0042 MDMin: 85 10:31:55 -1209.638505 0.0042 MDMin: 86 10:31:56 -1209.638514 0.0034 MDMin: 87 10:31:58 -1209.638521 0.0041 MDMin: 88 10:31:58 -1209.638531 0.0039 MDMin: 89 10:31:59 -1209.638539 0.0032 MDMin: 90 10:32:01 -1209.638546 0.0031 MDMin: 91 10:32:02 -1209.638554 0.0034 MDMin: 92 10:32:03 -1209.638563 0.0035 MDMin: 93 10:32:04 -1209.638571 0.0033 MDMin: 94 10:32:05 -1209.638578 0.0032 MDMin: 95 10:32:06 -1209.638585 0.0026 MDMin: 96 10:32:07 -1209.638589 0.0035 MDMin: 97 10:32:08 -1209.638598 0.0040 MDMin: 98 10:32:09 -1209.638602 0.0034 MDMin: 99 10:32:10 -1209.638608 0.0024 MDMin: 100 10:32:11 -1209.638612 0.0034 MDMin: 101 10:32:12 -1209.638619 0.0029 MDMin: 102 10:32:13 -1209.638623 0.0034 MDMin: 103 10:32:14 -1209.638629 0.0026 MDMin: 104 10:32:14 -1209.638633 0.0034 MDMin: 105 10:32:15 -1209.638639 0.0030 MDMin: 106 10:32:16 -1209.638643 0.0030 MDMin: 107 10:32:18 -1209.638648 0.0031 MDMin: 108 10:32:19 -1209.638654 0.0033 MDMin: 109 10:32:21 -1209.638659 0.0033 MDMin: 110 10:32:21 -1209.638664 0.0032 MDMin: 111 10:32:22 -1209.638669 0.0032 MDMin: 112 10:32:23 -1209.638674 0.0032 MDMin: 113 10:32:25 -1209.638678 0.0032 MDMin: 114 10:32:26 -1209.638683 0.0016 MDMin: 115 10:32:27 -1209.638684 0.0036 MDMin: 116 10:32:29 -1209.638691 0.0015 MDMin: 117 10:32:30 -1209.638694 0.0035 MDMin: 118 10:32:31 -1209.638699 0.0020 MDMin: 119 10:32:32 -1209.638701 0.0034 MDMin: 120 10:32:34 -1209.638706 0.0019 MDMin: 121 10:32:35 -1209.638707 0.0036 MDMin: 122 10:32:36 -1209.638712 0.0018 MDMin: 123 10:32:37 -1209.638715 0.0036 MDMin: 124 10:32:38 -1209.638720 0.0020 MDMin: 125 10:32:39 -1209.638721 0.0035 MDMin: 126 10:32:40 -1209.638725 0.0020 MDMin: 127 10:32:41 -1209.638728 0.0014 MDMin: 128 10:32:43 -1209.638727 0.0038 MDMin: 129 10:32:44 -1209.638732 0.0022 MDMin: 130 10:32:45 -1209.638735 0.0013 MDMin: 131 10:32:47 -1209.638735 0.0037 MDMin: 132 10:32:47 -1209.638740 0.0022 MDMin: 133 10:32:49 -1209.638743 0.0011 MDMin: 134 10:32:50 -1209.638742 0.0038 MDMin: 135 10:32:52 -1209.638747 0.0022 MDMin: 136 10:32:53 -1209.638750 0.0011 MDMin: 137 10:32:54 -1209.638750 0.0038 MDMin: 138 10:32:55 -1209.638754 0.0023 MDMin: 139 10:32:56 -1209.638757 0.0011 MDMin: 140 10:32:57 -1209.638758 0.0038 MDMin: 141 10:32:58 -1209.638762 0.0021 MDMin: 142 10:33:00 -1209.638765 0.0010 MDMin: 143 10:33:01 -1209.638765 0.0038 MDMin: 144 10:33:03 -1209.638769 0.0024 MDMin: 145 10:33:04 -1209.638772 0.0011 MDMin: 146 10:33:06 -1209.638773 0.0039 MDMin: 147 10:33:07 -1209.638777 0.0021 MDMin: 148 10:33:08 -1209.638781 0.0009 Optimization terminated successfully. Current function value: 1209.630121 Iterations: 16 Function evaluations: 32 Formation Energy: 1.5137868012109266 Migration Energy: 1.4860331231536748 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:33:14 -2095.523410 1.2598 MDMin: 1 10:33:15 -2095.663430 0.9473 MDMin: 2 10:33:15 -2095.862890 0.3289 MDMin: 3 10:33:16 -2095.933086 0.1197 MDMin: 4 10:33:17 -2095.950779 0.1479 MDMin: 5 10:33:19 -2095.956411 0.1680 MDMin: 6 10:33:20 -2095.959957 0.1133 MDMin: 7 10:33:22 -2095.962766 0.0964 MDMin: 8 10:33:24 -2095.965007 0.0708 MDMin: 9 10:33:25 -2095.966901 0.0600 MDMin: 10 10:33:27 -2095.968648 0.0561 MDMin: 11 10:33:29 -2095.970217 0.0569 MDMin: 12 10:33:30 -2095.971497 0.0499 MDMin: 13 10:33:31 -2095.972571 0.0425 MDMin: 14 10:33:32 -2095.973557 0.0362 MDMin: 15 10:33:34 -2095.974474 0.0397 MDMin: 16 10:33:35 -2095.975245 0.0361 MDMin: 17 10:33:37 -2095.975866 0.0340 MDMin: 18 10:33:38 -2095.976437 0.0247 MDMin: 19 10:33:39 -2095.976986 0.0307 MDMin: 20 10:33:40 -2095.977471 0.0265 MDMin: 21 10:33:42 -2095.977862 0.0269 MDMin: 22 10:33:43 -2095.978198 0.0180 MDMin: 23 10:33:44 -2095.978536 0.0216 MDMin: 24 10:33:45 -2095.978857 0.0206 MDMin: 25 10:33:47 -2095.979113 0.0202 MDMin: 26 10:33:48 -2095.979329 0.0168 MDMin: 27 10:33:50 -2095.979537 0.0143 MDMin: 28 10:33:51 -2095.979754 0.0183 MDMin: 29 10:33:52 -2095.979936 0.0166 MDMin: 30 10:33:54 -2095.980080 0.0154 MDMin: 31 10:33:55 -2095.980217 0.0118 MDMin: 32 10:33:56 -2095.980364 0.0150 MDMin: 33 10:33:57 -2095.980501 0.0150 MDMin: 34 10:33:59 -2095.980607 0.0145 MDMin: 35 10:34:00 -2095.980699 0.0100 MDMin: 36 10:34:01 -2095.980801 0.0116 MDMin: 37 10:34:03 -2095.980904 0.0124 MDMin: 38 10:34:04 -2095.980991 0.0139 MDMin: 39 10:34:05 -2095.981056 0.0088 MDMin: 40 10:34:06 -2095.981129 0.0091 MDMin: 41 10:34:07 -2095.981205 0.0096 MDMin: 42 10:34:08 -2095.981280 0.0125 MDMin: 43 10:34:10 -2095.981330 0.0087 MDMin: 44 10:34:11 -2095.981383 0.0075 MDMin: 45 10:34:12 -2095.981439 0.0070 MDMin: 46 10:34:14 -2095.981501 0.0099 MDMin: 47 10:34:15 -2095.981551 0.0087 MDMin: 48 10:34:17 -2095.981589 0.0066 MDMin: 49 10:34:18 -2095.981632 0.0053 MDMin: 50 10:34:20 -2095.981680 0.0074 MDMin: 51 10:34:21 -2095.981727 0.0079 MDMin: 52 10:34:23 -2095.981761 0.0068 MDMin: 53 10:34:25 -2095.981794 0.0045 MDMin: 54 10:34:26 -2095.981828 0.0058 MDMin: 55 10:34:27 -2095.981871 0.0067 MDMin: 56 10:34:29 -2095.981899 0.0074 MDMin: 57 10:34:30 -2095.981926 0.0042 MDMin: 58 10:34:31 -2095.981954 0.0045 MDMin: 59 10:34:32 -2095.981988 0.0052 MDMin: 60 10:34:34 -2095.982021 0.0068 MDMin: 61 10:34:34 -2095.982044 0.0045 MDMin: 62 10:34:36 -2095.982068 0.0039 MDMin: 63 10:34:37 -2095.982093 0.0041 MDMin: 64 10:34:38 -2095.982123 0.0055 MDMin: 65 10:34:39 -2095.982144 0.0051 MDMin: 66 10:34:41 -2095.982164 0.0038 MDMin: 67 10:34:42 -2095.982183 0.0038 MDMin: 68 10:34:43 -2095.982208 0.0041 MDMin: 69 10:34:44 -2095.982228 0.0047 MDMin: 70 10:34:45 -2095.982248 0.0041 MDMin: 71 10:34:47 -2095.982263 0.0037 MDMin: 72 10:34:48 -2095.982283 0.0036 MDMin: 73 10:34:49 -2095.982302 0.0038 MDMin: 74 10:34:51 -2095.982322 0.0040 MDMin: 75 10:34:52 -2095.982336 0.0037 MDMin: 76 10:34:53 -2095.982353 0.0030 MDMin: 77 10:34:54 -2095.982366 0.0036 MDMin: 78 10:34:55 -2095.982385 0.0039 MDMin: 79 10:34:56 -2095.982398 0.0036 MDMin: 80 10:34:56 -2095.982412 0.0032 MDMin: 81 10:34:58 -2095.982425 0.0034 MDMin: 82 10:34:59 -2095.982441 0.0034 MDMin: 83 10:35:00 -2095.982456 0.0035 MDMin: 84 10:35:01 -2095.982469 0.0035 MDMin: 85 10:35:02 -2095.982481 0.0032 MDMin: 86 10:35:03 -2095.982494 0.0033 MDMin: 87 10:35:04 -2095.982507 0.0034 MDMin: 88 10:35:06 -2095.982520 0.0036 MDMin: 89 10:35:07 -2095.982532 0.0028 MDMin: 90 10:35:09 -2095.982540 0.0035 MDMin: 91 10:35:10 -2095.982553 0.0030 MDMin: 92 10:35:11 -2095.982561 0.0037 MDMin: 93 10:35:12 -2095.982572 0.0028 MDMin: 94 10:35:13 -2095.982580 0.0034 MDMin: 95 10:35:15 -2095.982592 0.0028 MDMin: 96 10:35:16 -2095.982598 0.0034 MDMin: 97 10:35:17 -2095.982609 0.0028 MDMin: 98 10:35:19 -2095.982617 0.0031 MDMin: 99 10:35:20 -2095.982622 0.0036 MDMin: 100 10:35:22 -2095.982633 0.0028 MDMin: 101 10:35:22 -2095.982640 0.0033 MDMin: 102 10:35:24 -2095.982650 0.0030 MDMin: 103 10:35:25 -2095.982657 0.0031 MDMin: 104 10:35:26 -2095.982665 0.0020 MDMin: 105 10:35:28 -2095.982671 0.0035 MDMin: 106 10:35:29 -2095.982681 0.0029 MDMin: 107 10:35:29 -2095.982687 0.0033 MDMin: 108 10:35:30 -2095.982694 0.0027 MDMin: 109 10:35:31 -2095.982700 0.0031 MDMin: 110 10:35:33 -2095.982708 0.0016 MDMin: 111 10:35:34 -2095.982713 0.0035 MDMin: 112 10:35:35 -2095.982722 0.0025 MDMin: 113 10:35:36 -2095.982727 0.0017 MDMin: 114 10:35:37 -2095.982729 0.0035 MDMin: 115 10:35:38 -2095.982738 0.0018 MDMin: 116 10:35:39 -2095.982743 0.0023 MDMin: 117 10:35:40 -2095.982746 0.0037 MDMin: 118 10:35:40 -2095.982753 0.0022 MDMin: 119 10:35:42 -2095.982758 0.0014 MDMin: 120 10:35:42 -2095.982761 0.0036 MDMin: 121 10:35:43 -2095.982769 0.0019 MDMin: 122 10:35:44 -2095.982773 0.0019 MDMin: 123 10:35:45 -2095.982776 0.0035 MDMin: 124 10:35:47 -2095.982783 0.0019 MDMin: 125 10:35:48 -2095.982787 0.0034 MDMin: 126 10:35:49 -2095.982793 0.0017 MDMin: 127 10:35:50 -2095.982797 0.0034 MDMin: 128 10:35:51 -2095.982803 0.0019 MDMin: 129 10:35:52 -2095.982805 0.0034 MDMin: 130 10:35:53 -2095.982812 0.0017 MDMin: 131 10:35:54 -2095.982815 0.0034 MDMin: 132 10:35:55 -2095.982821 0.0018 MDMin: 133 10:35:57 -2095.982823 0.0034 MDMin: 134 10:35:58 -2095.982829 0.0018 MDMin: 135 10:35:59 -2095.982832 0.0034 MDMin: 136 10:36:00 -2095.982839 0.0018 MDMin: 137 10:36:01 -2095.982840 0.0034 MDMin: 138 10:36:02 -2095.982846 0.0018 MDMin: 139 10:36:03 -2095.982849 0.0014 MDMin: 140 10:36:05 -2095.982850 0.0037 MDMin: 141 10:36:06 -2095.982855 0.0022 MDMin: 142 10:36:07 -2095.982859 0.0013 MDMin: 143 10:36:08 -2095.982860 0.0036 MDMin: 144 10:36:09 -2095.982866 0.0020 MDMin: 145 10:36:10 -2095.982869 0.0012 MDMin: 146 10:36:11 -2095.982870 0.0036 MDMin: 147 10:36:12 -2095.982875 0.0021 MDMin: 148 10:36:13 -2095.982879 0.0034 MDMin: 149 10:36:14 -2095.982883 0.0018 MDMin: 150 10:36:15 -2095.982884 0.0035 MDMin: 151 10:36:16 -2095.982890 0.0019 MDMin: 152 10:36:17 -2095.982893 0.0035 MDMin: 153 10:36:18 -2095.982898 0.0019 MDMin: 154 10:36:19 -2095.982899 0.0035 MDMin: 155 10:36:19 -2095.982904 0.0019 MDMin: 156 10:36:20 -2095.982906 0.0035 MDMin: 157 10:36:20 -2095.982911 0.0019 MDMin: 158 10:36:20 -2095.982913 0.0035 MDMin: 159 10:36:21 -2095.982918 0.0020 MDMin: 160 10:36:21 -2095.982920 0.0036 MDMin: 161 10:36:23 -2095.982925 0.0020 MDMin: 162 10:36:24 -2095.982927 0.0036 MDMin: 163 10:36:24 -2095.982931 0.0020 MDMin: 164 10:36:25 -2095.982933 0.0036 MDMin: 165 10:36:27 -2095.982937 0.0020 MDMin: 166 10:36:28 -2095.982940 0.0037 MDMin: 167 10:36:29 -2095.982944 0.0021 MDMin: 168 10:36:30 -2095.982945 0.0037 MDMin: 169 10:36:31 -2095.982950 0.0021 MDMin: 170 10:36:32 -2095.982953 0.0037 MDMin: 171 10:36:33 -2095.982957 0.0022 MDMin: 172 10:36:34 -2095.982958 0.0037 MDMin: 173 10:36:34 -2095.982962 0.0022 MDMin: 174 10:36:35 -2095.982965 0.0010 Optimization terminated successfully. Current function value: 2095.974322 Iterations: 16 Function evaluations: 32 Formation Energy: 1.5126379739413096 Migration Energy: 1.48293783180452 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:36:39 -3332.503411 1.2604 MDMin: 1 10:36:40 -3332.643538 0.9477 MDMin: 2 10:36:42 -3332.843063 0.3289 MDMin: 3 10:36:43 -3332.913442 0.1204 MDMin: 4 10:36:45 -3332.931301 0.1488 MDMin: 5 10:36:46 -3332.937023 0.1677 MDMin: 6 10:36:47 -3332.940741 0.1168 MDMin: 7 10:36:48 -3332.943638 0.0992 MDMin: 8 10:36:50 -3332.945921 0.0710 MDMin: 9 10:36:51 -3332.947878 0.0615 MDMin: 10 10:36:52 -3332.949685 0.0595 MDMin: 11 10:36:54 -3332.951311 0.0624 MDMin: 12 10:36:55 -3332.952614 0.0536 MDMin: 13 10:36:56 -3332.953676 0.0453 MDMin: 14 10:36:58 -3332.954691 0.0385 MDMin: 15 10:36:59 -3332.955638 0.0442 MDMin: 16 10:36:59 -3332.956421 0.0387 MDMin: 17 10:37:01 -3332.957043 0.0334 MDMin: 18 10:37:02 -3332.957633 0.0252 MDMin: 19 10:37:04 -3332.958210 0.0300 MDMin: 20 10:37:05 -3332.958719 0.0280 MDMin: 21 10:37:06 -3332.959125 0.0251 MDMin: 22 10:37:07 -3332.959478 0.0186 MDMin: 23 10:37:08 -3332.959842 0.0191 MDMin: 24 10:37:10 -3332.960194 0.0221 MDMin: 25 10:37:11 -3332.960471 0.0184 MDMin: 26 10:37:12 -3332.960703 0.0172 MDMin: 27 10:37:13 -3332.960932 0.0145 MDMin: 28 10:37:14 -3332.961176 0.0189 MDMin: 29 10:37:16 -3332.961382 0.0174 MDMin: 30 10:37:17 -3332.961540 0.0156 MDMin: 31 10:37:18 -3332.961691 0.0122 MDMin: 32 10:37:20 -3332.961857 0.0145 MDMin: 33 10:37:21 -3332.962014 0.0151 MDMin: 34 10:37:22 -3332.962134 0.0142 MDMin: 35 10:37:23 -3332.962234 0.0101 MDMin: 36 10:37:24 -3332.962347 0.0102 MDMin: 37 10:37:25 -3332.962465 0.0118 MDMin: 38 10:37:26 -3332.962565 0.0124 MDMin: 39 10:37:27 -3332.962636 0.0087 MDMin: 40 10:37:28 -3332.962714 0.0071 MDMin: 41 10:37:30 -3332.962799 0.0087 MDMin: 42 10:37:30 -3332.962884 0.0094 MDMin: 43 10:37:32 -3332.962939 0.0082 MDMin: 44 10:37:33 -3332.962994 0.0054 MDMin: 45 10:37:34 -3332.963052 0.0063 MDMin: 46 10:37:35 -3332.963122 0.0065 MDMin: 47 10:37:36 -3332.963172 0.0078 MDMin: 48 10:37:38 -3332.963214 0.0046 MDMin: 49 10:37:39 -3332.963254 0.0050 MDMin: 50 10:37:40 -3332.963309 0.0050 MDMin: 51 10:37:40 -3332.963354 0.0069 MDMin: 52 10:37:41 -3332.963391 0.0050 MDMin: 53 10:37:43 -3332.963420 0.0045 MDMin: 54 10:37:44 -3332.963460 0.0046 MDMin: 55 10:37:45 -3332.963501 0.0055 MDMin: 56 10:37:46 -3332.963538 0.0061 MDMin: 57 10:37:47 -3332.963561 0.0045 MDMin: 58 10:37:49 -3332.963591 0.0039 MDMin: 59 10:37:50 -3332.963623 0.0045 MDMin: 60 10:37:50 -3332.963656 0.0056 MDMin: 61 10:37:51 -3332.963683 0.0046 MDMin: 62 10:37:52 -3332.963703 0.0038 MDMin: 63 10:37:53 -3332.963729 0.0040 MDMin: 64 10:37:54 -3332.963757 0.0045 MDMin: 65 10:37:55 -3332.963784 0.0050 MDMin: 66 10:37:56 -3332.963800 0.0041 MDMin: 67 10:37:56 -3332.963822 0.0034 MDMin: 68 10:37:57 -3332.963842 0.0040 MDMin: 69 10:37:57 -3332.963867 0.0042 MDMin: 70 10:37:58 -3332.963887 0.0044 MDMin: 71 10:38:00 -3332.963904 0.0035 MDMin: 72 10:38:00 -3332.963921 0.0036 MDMin: 73 10:38:00 -3332.963941 0.0038 MDMin: 74 10:38:01 -3332.963961 0.0039 MDMin: 75 10:38:02 -3332.963977 0.0035 MDMin: 76 10:38:03 -3332.963993 0.0034 MDMin: 77 10:38:04 -3332.964008 0.0035 MDMin: 78 10:38:05 -3332.964027 0.0032 MDMin: 79 10:38:06 -3332.964039 0.0038 MDMin: 80 10:38:07 -3332.964055 0.0030 MDMin: 81 10:38:08 -3332.964066 0.0035 MDMin: 82 10:38:09 -3332.964082 0.0033 MDMin: 83 10:38:10 -3332.964096 0.0035 MDMin: 84 10:38:11 -3332.964111 0.0030 MDMin: 85 10:38:11 -3332.964120 0.0036 MDMin: 86 10:38:12 -3332.964135 0.0029 MDMin: 87 10:38:13 -3332.964145 0.0035 MDMin: 88 10:38:14 -3332.964158 0.0030 MDMin: 89 10:38:15 -3332.964168 0.0035 MDMin: 90 10:38:16 -3332.964181 0.0030 MDMin: 91 10:38:17 -3332.964189 0.0034 MDMin: 92 10:38:19 -3332.964202 0.0029 MDMin: 93 10:38:20 -3332.964211 0.0034 MDMin: 94 10:38:21 -3332.964223 0.0030 MDMin: 95 10:38:22 -3332.964233 0.0032 MDMin: 96 10:38:23 -3332.964244 0.0031 MDMin: 97 10:38:23 -3332.964254 0.0033 MDMin: 98 10:38:24 -3332.964265 0.0033 MDMin: 99 10:38:25 -3332.964275 0.0031 MDMin: 100 10:38:26 -3332.964285 0.0031 MDMin: 101 10:38:26 -3332.964295 0.0032 MDMin: 102 10:38:27 -3332.964304 0.0032 MDMin: 103 10:38:27 -3332.964314 0.0032 MDMin: 104 10:38:28 -3332.964323 0.0031 MDMin: 105 10:38:29 -3332.964332 0.0024 MDMin: 106 10:38:29 -3332.964338 0.0034 MDMin: 107 10:38:30 -3332.964349 0.0031 MDMin: 108 10:38:31 -3332.964355 0.0033 MDMin: 109 10:38:32 -3332.964363 0.0022 MDMin: 110 10:38:32 -3332.964368 0.0033 MDMin: 111 10:38:33 -3332.964378 0.0025 MDMin: 112 10:38:34 -3332.964384 0.0033 MDMin: 113 10:38:34 -3332.964392 0.0021 MDMin: 114 10:38:35 -3332.964397 0.0033 MDMin: 115 10:38:35 -3332.964406 0.0019 MDMin: 116 10:38:36 -3332.964411 0.0034 MDMin: 117 10:38:37 -3332.964419 0.0019 MDMin: 118 10:38:37 -3332.964425 0.0020 MDMin: 119 10:38:38 -3332.964428 0.0036 MDMin: 120 10:38:39 -3332.964436 0.0020 MDMin: 121 10:38:39 -3332.964442 0.0033 MDMin: 122 10:38:40 -3332.964449 0.0030 MDMin: 123 10:38:41 -3332.964455 0.0029 MDMin: 124 10:38:42 -3332.964462 0.0030 MDMin: 125 10:38:43 -3332.964468 0.0033 MDMin: 126 10:38:44 -3332.964476 0.0015 MDMin: 127 10:38:45 -3332.964479 0.0035 MDMin: 128 10:38:46 -3332.964487 0.0018 MDMin: 129 10:38:46 -3332.964491 0.0017 MDMin: 130 10:38:47 -3332.964493 0.0035 MDMin: 131 10:38:48 -3332.964501 0.0019 MDMin: 132 10:38:48 -3332.964505 0.0016 MDMin: 133 10:38:49 -3332.964507 0.0036 MDMin: 134 10:38:50 -3332.964514 0.0021 MDMin: 135 10:38:50 -3332.964519 0.0013 MDMin: 136 10:38:51 -3332.964521 0.0036 MDMin: 137 10:38:51 -3332.964528 0.0018 MDMin: 138 10:38:52 -3332.964532 0.0015 MDMin: 139 10:38:53 -3332.964534 0.0036 MDMin: 140 10:38:53 -3332.964541 0.0020 MDMin: 141 10:38:54 -3332.964545 0.0034 MDMin: 142 10:38:55 -3332.964551 0.0017 MDMin: 143 10:38:56 -3332.964553 0.0034 MDMin: 144 10:38:57 -3332.964560 0.0018 MDMin: 145 10:38:58 -3332.964563 0.0034 MDMin: 146 10:38:59 -3332.964569 0.0018 MDMin: 147 10:39:00 -3332.964571 0.0034 MDMin: 148 10:39:01 -3332.964577 0.0018 MDMin: 149 10:39:02 -3332.964580 0.0034 MDMin: 150 10:39:03 -3332.964586 0.0018 MDMin: 151 10:39:03 -3332.964588 0.0034 MDMin: 152 10:39:04 -3332.964594 0.0018 MDMin: 153 10:39:05 -3332.964596 0.0034 MDMin: 154 10:39:06 -3332.964602 0.0018 MDMin: 155 10:39:07 -3332.964604 0.0034 MDMin: 156 10:39:08 -3332.964610 0.0018 MDMin: 157 10:39:09 -3332.964612 0.0034 MDMin: 158 10:39:10 -3332.964617 0.0018 MDMin: 159 10:39:11 -3332.964620 0.0034 MDMin: 160 10:39:11 -3332.964626 0.0018 MDMin: 161 10:39:12 -3332.964627 0.0034 MDMin: 162 10:39:13 -3332.964632 0.0018 MDMin: 163 10:39:14 -3332.964635 0.0034 MDMin: 164 10:39:14 -3332.964640 0.0027 MDMin: 165 10:39:15 -3332.964642 0.0027 MDMin: 166 10:39:16 -3332.964646 0.0028 MDMin: 167 10:39:16 -3332.964649 0.0030 MDMin: 168 10:39:17 -3332.964653 0.0029 MDMin: 169 10:39:17 -3332.964657 0.0029 MDMin: 170 10:39:18 -3332.964660 0.0029 MDMin: 171 10:39:19 -3332.964664 0.0029 MDMin: 172 10:39:19 -3332.964667 0.0029 MDMin: 173 10:39:20 -3332.964670 0.0029 MDMin: 174 10:39:20 -3332.964673 0.0028 MDMin: 175 10:39:21 -3332.964677 0.0028 MDMin: 176 10:39:21 -3332.964680 0.0028 MDMin: 177 10:39:22 -3332.964683 0.0028 MDMin: 178 10:39:22 -3332.964686 0.0028 MDMin: 179 10:39:23 -3332.964689 0.0028 MDMin: 180 10:39:24 -3332.964691 0.0028 MDMin: 181 10:39:24 -3332.964694 0.0027 MDMin: 182 10:39:25 -3332.964697 0.0027 MDMin: 183 10:39:25 -3332.964700 0.0027 MDMin: 184 10:39:26 -3332.964702 0.0027 MDMin: 185 10:39:26 -3332.964705 0.0017 MDMin: 186 10:39:27 -3332.964704 0.0037 MDMin: 187 10:39:27 -3332.964710 0.0017 MDMin: 188 10:39:28 -3332.964712 0.0038 MDMin: 189 10:39:28 -3332.964718 0.0017 MDMin: 190 10:39:29 -3332.964719 0.0038 MDMin: 191 10:39:29 -3332.964724 0.0017 MDMin: 192 10:39:29 -3332.964726 0.0038 MDMin: 193 10:39:30 -3332.964732 0.0018 MDMin: 194 10:39:30 -3332.964733 0.0036 MDMin: 195 10:39:30 -3332.964737 0.0022 MDMin: 196 10:39:31 -3332.964739 0.0034 MDMin: 197 10:39:32 -3332.964742 0.0021 MDMin: 198 10:39:32 -3332.964742 0.0036 MDMin: 199 10:39:33 -3332.964746 0.0021 MDMin: 200 10:39:33 -3332.964748 0.0037 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3332.956077 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5121627194671419 Migration Energy: 1.481597657574639 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.4860331231536748, 1.5137868012109266] [6, 1.48293783180452, 1.5126379739413096] [7, 1.481597657574639, 1.5121627194671419] [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: [1.4860331231536748, 1.48293783180452] Fitting Results: (array([1.47868606, 0.91838315]), 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: [1.48293783180452, 1.481597657574639] Fitting Results: (array([1.47931831, 0.78181755]), 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: [1.4860331231536748, 1.48293783180452, 1.481597657574639] Fitting Results: (array([1.47896949, 0.87874307]), array([1.55045579e-08]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.5137868012109266, 1.5126379739413096] Fitting Results: (array([1.51105991, 0.34086084]), 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: [1.5126379739413096, 1.5121627194671419] Fitting Results: (array([1.51135441, 0.27724924]), 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: [1.5137868012109266, 1.5126379739413096, 1.5121627194671419] Fitting Results: (array([1.51119194, 0.32239668]), array([3.36394864e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.4793183061285422, 0.0003488128424964376] Vacancy Formation Energy: [1.5113544126449359, 0.0001624753388924649] 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" 1.4793183061285422 "source-unit" "eV" "source-std-uncert-value" 0.0003488128424964376 } "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" 2.919999994395766 "source-unit" "angstrom" } "host-b" { "source-value" 2.919999994395766 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340023466246 "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" [ "Ti" ] } } { "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" 1.5113544126449359 "source-unit" "eV" "source-std-uncert-value" 0.0001624753388924649 } "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" 2.919999994395766 "source-unit" "angstrom" } "host-b" { "source-value" 2.919999994395766 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340023466246 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" -9.739999524315376 "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" 2.919999994395766 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.919999994395766 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.768340023466246 "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" [ "Ti" ] } } ]