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_HennigLenoskyTrinkle_2008_Ti__MO_520569947398_002 hcp [2.909364733938127, 4.750972715864368] 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 10:30:04 -1198.964771 1.0150 MDMin: 1 10:30:05 -1199.066757 0.9195 MDMin: 2 10:30:07 -1199.306501 0.6575 MDMin: 3 10:30:09 -1199.534333 0.2643 MDMin: 4 10:30:10 -1199.661673 0.1805 MDMin: 5 10:30:12 -1199.716065 0.1370 MDMin: 6 10:30:13 -1199.733476 0.3068 MDMin: 7 10:30:16 -1199.739228 0.1019 MDMin: 8 10:30:18 -1199.743149 0.0815 MDMin: 9 10:30:20 -1199.746689 0.0710 MDMin: 10 10:30:22 -1199.749944 0.0528 MDMin: 11 10:30:23 -1199.752252 0.0849 MDMin: 12 10:30:24 -1199.753117 0.0377 MDMin: 13 10:30:26 -1199.753915 0.0359 MDMin: 14 10:30:26 -1199.754833 0.0341 MDMin: 15 10:30:27 -1199.755804 0.0323 MDMin: 16 10:30:29 -1199.756694 0.0442 MDMin: 17 10:30:31 -1199.757185 0.0556 MDMin: 18 10:30:32 -1199.757286 0.0301 MDMin: 19 10:30:33 -1199.757486 0.0300 MDMin: 20 10:30:35 -1199.757726 0.0298 MDMin: 21 10:30:36 -1199.757997 0.0298 MDMin: 22 10:30:38 -1199.758270 0.0300 MDMin: 23 10:30:40 -1199.758486 0.0336 MDMin: 24 10:30:43 -1199.758573 0.0307 MDMin: 25 10:30:46 -1199.758647 0.0310 MDMin: 26 10:30:47 -1199.758739 0.0315 MDMin: 27 10:30:49 -1199.758845 0.0321 MDMin: 28 10:30:50 -1199.758957 0.0329 MDMin: 29 10:30:52 -1199.759061 0.0322 MDMin: 30 10:30:54 -1199.759129 0.0316 MDMin: 31 10:30:55 -1199.759155 0.0295 MDMin: 32 10:30:57 -1199.759192 0.0283 MDMin: 33 10:30:59 -1199.759221 0.0265 MDMin: 34 10:31:00 -1199.759307 0.0245 MDMin: 35 10:31:01 -1199.759397 0.0218 MDMin: 36 10:31:03 -1199.759491 0.0184 MDMin: 37 10:31:05 -1199.759582 0.0156 MDMin: 38 10:31:07 -1199.759636 0.0222 MDMin: 39 10:31:09 -1199.759647 0.0133 MDMin: 40 10:31:10 -1199.759670 0.0128 MDMin: 41 10:31:12 -1199.759699 0.0121 MDMin: 42 10:31:13 -1199.759734 0.0112 MDMin: 43 10:31:14 -1199.759758 0.0130 MDMin: 44 10:31:15 -1199.759803 0.0104 MDMin: 45 10:31:16 -1199.759837 0.0088 MDMin: 46 10:31:17 -1199.759861 0.0093 MDMin: 47 10:31:18 -1199.759880 0.0075 MDMin: 48 10:31:20 -1199.759898 0.0071 MDMin: 49 10:31:21 -1199.759917 0.0118 MDMin: 50 10:31:23 -1199.759951 0.0102 MDMin: 51 10:31:24 -1199.759987 0.0084 MDMin: 52 10:31:26 -1199.759999 0.0098 MDMin: 53 10:31:27 -1199.760027 0.0080 MDMin: 54 10:31:30 -1199.760051 0.0065 MDMin: 55 10:31:32 -1199.760058 0.0106 MDMin: 56 10:31:34 -1199.760091 0.0092 MDMin: 57 10:31:36 -1199.760122 0.0086 MDMin: 58 10:31:38 -1199.760135 0.0083 MDMin: 59 10:31:39 -1199.760145 0.0077 MDMin: 60 10:31:41 -1199.760156 0.0082 MDMin: 61 10:31:42 -1199.760161 0.0076 MDMin: 62 10:31:44 -1199.760172 0.0071 MDMin: 63 10:31:46 -1199.760174 0.0090 MDMin: 64 10:31:47 -1199.760192 0.0082 MDMin: 65 10:31:48 -1199.760203 0.0082 MDMin: 66 10:31:50 -1199.760217 0.0072 MDMin: 67 10:31:51 -1199.760224 0.0088 MDMin: 68 10:31:53 -1199.760241 0.0081 MDMin: 69 10:31:55 -1199.760246 0.0082 MDMin: 70 10:31:56 -1199.760259 0.0073 MDMin: 71 10:31:57 -1199.760271 0.0086 MDMin: 72 10:31:57 -1199.760282 0.0070 MDMin: 73 10:31:59 -1199.760287 0.0084 MDMin: 74 10:32:00 -1199.760294 0.0070 MDMin: 75 10:32:01 -1199.760299 0.0083 MDMin: 76 10:32:04 -1199.760305 0.0071 MDMin: 77 10:32:05 -1199.760311 0.0082 MDMin: 78 10:32:07 -1199.760316 0.0071 MDMin: 79 10:32:09 -1199.760323 0.0082 MDMin: 80 10:32:09 -1199.760327 0.0072 MDMin: 81 10:32:11 -1199.760334 0.0081 MDMin: 82 10:32:11 -1199.760337 0.0072 MDMin: 83 10:32:12 -1199.760345 0.0068 MDMin: 84 10:32:14 -1199.760344 0.0088 MDMin: 85 10:32:15 -1199.760357 0.0082 MDMin: 86 10:32:17 -1199.760367 0.0077 MDMin: 87 10:32:18 -1199.760376 0.0071 MDMin: 88 10:32:20 -1199.760379 0.0086 MDMin: 89 10:32:22 -1199.760391 0.0080 MDMin: 90 10:32:23 -1199.760396 0.0077 MDMin: 91 10:32:24 -1199.760405 0.0072 MDMin: 92 10:32:25 -1199.760412 0.0084 MDMin: 93 10:32:27 -1199.760422 0.0069 MDMin: 94 10:32:29 -1199.760422 0.0083 MDMin: 95 10:32:31 -1199.760431 0.0069 MDMin: 96 10:32:32 -1199.760431 0.0082 MDMin: 97 10:32:34 -1199.760440 0.0070 MDMin: 98 10:32:35 -1199.760440 0.0082 MDMin: 99 10:32:36 -1199.760448 0.0070 MDMin: 100 10:32:39 -1199.760449 0.0081 MDMin: 101 10:32:40 -1199.760456 0.0071 MDMin: 102 10:32:42 -1199.760459 0.0081 MDMin: 103 10:32:44 -1199.760464 0.0071 MDMin: 104 10:32:45 -1199.760467 0.0080 MDMin: 105 10:32:47 -1199.760472 0.0072 MDMin: 106 10:32:49 -1199.760476 0.0080 MDMin: 107 10:32:51 -1199.760480 0.0072 MDMin: 108 10:32:53 -1199.760485 0.0080 MDMin: 109 10:32:54 -1199.760487 0.0072 MDMin: 110 10:32:56 -1199.760493 0.0069 MDMin: 111 10:32:58 -1199.760491 0.0086 MDMin: 112 10:33:00 -1199.760501 0.0082 MDMin: 113 10:33:01 -1199.760510 0.0074 MDMin: 114 10:33:04 -1199.760517 0.0071 MDMin: 115 10:33:06 -1199.760518 0.0084 MDMin: 116 10:33:07 -1199.760526 0.0080 MDMin: 117 10:33:09 -1199.760532 0.0076 MDMin: 118 10:33:11 -1199.760538 0.0072 MDMin: 119 10:33:13 -1199.760542 0.0083 MDMin: 120 10:33:14 -1199.760550 0.0079 MDMin: 121 10:33:16 -1199.760552 0.0076 MDMin: 122 10:33:18 -1199.760558 0.0073 MDMin: 123 10:33:19 -1199.760566 0.0082 MDMin: 124 10:33:20 -1199.760571 0.0070 MDMin: 125 10:33:21 -1199.760572 0.0082 MDMin: 126 10:33:23 -1199.760578 0.0070 MDMin: 127 10:33:25 -1199.760580 0.0081 MDMin: 128 10:33:27 -1199.760585 0.0071 MDMin: 129 10:33:28 -1199.760587 0.0081 MDMin: 130 10:33:31 -1199.760591 0.0071 MDMin: 131 10:33:33 -1199.760594 0.0080 MDMin: 132 10:33:34 -1199.760597 0.0072 MDMin: 133 10:33:36 -1199.760601 0.0080 MDMin: 134 10:33:37 -1199.760603 0.0072 MDMin: 135 10:33:38 -1199.760608 0.0080 MDMin: 136 10:33:39 -1199.760609 0.0072 MDMin: 137 10:33:40 -1199.760615 0.0070 MDMin: 138 10:33:42 -1199.760612 0.0086 MDMin: 139 10:33:43 -1199.760620 0.0082 MDMin: 140 10:33:44 -1199.760629 0.0074 MDMin: 141 10:33:44 -1199.760634 0.0071 MDMin: 142 10:33:46 -1199.760633 0.0084 MDMin: 143 10:33:47 -1199.760640 0.0080 MDMin: 144 10:33:49 -1199.760646 0.0075 MDMin: 145 10:33:50 -1199.760651 0.0072 MDMin: 146 10:33:51 -1199.760653 0.0082 MDMin: 147 10:33:52 -1199.760660 0.0079 MDMin: 148 10:33:54 -1199.760662 0.0076 MDMin: 149 10:33:56 -1199.760667 0.0073 MDMin: 150 10:33:58 -1199.760673 0.0082 MDMin: 151 10:34:00 -1199.760678 0.0071 MDMin: 152 10:34:01 -1199.760677 0.0082 MDMin: 153 10:34:02 -1199.760684 0.0071 MDMin: 154 10:34:03 -1199.760684 0.0081 MDMin: 155 10:34:05 -1199.760689 0.0071 MDMin: 156 10:34:06 -1199.760690 0.0081 MDMin: 157 10:34:08 -1199.760694 0.0072 MDMin: 158 10:34:09 -1199.760696 0.0080 MDMin: 159 10:34:09 -1199.760699 0.0072 MDMin: 160 10:34:10 -1199.760702 0.0080 MDMin: 161 10:34:11 -1199.760705 0.0072 MDMin: 162 10:34:12 -1199.760708 0.0080 MDMin: 163 10:34:13 -1199.760710 0.0073 MDMin: 164 10:34:15 -1199.760714 0.0079 MDMin: 165 10:34:17 -1199.760715 0.0073 MDMin: 166 10:34:19 -1199.760719 0.0071 MDMin: 167 10:34:21 -1199.760716 0.0085 MDMin: 168 10:34:23 -1199.760723 0.0083 MDMin: 169 10:34:24 -1199.760732 0.0074 MDMin: 170 10:34:26 -1199.760736 0.0071 MDMin: 171 10:34:28 -1199.760734 0.0083 MDMin: 172 10:34:29 -1199.760740 0.0081 MDMin: 173 10:34:30 -1199.760745 0.0075 MDMin: 174 10:34:31 -1199.760749 0.0073 MDMin: 175 10:34:33 -1199.760751 0.0082 MDMin: 176 10:34:35 -1199.760756 0.0080 MDMin: 177 10:34:37 -1199.760758 0.0076 MDMin: 178 10:34:38 -1199.760762 0.0074 MDMin: 179 10:34:39 -1199.760767 0.0082 MDMin: 180 10:34:40 -1199.760772 0.0072 MDMin: 181 10:34:41 -1199.760771 0.0082 MDMin: 182 10:34:42 -1199.760777 0.0072 MDMin: 183 10:34:44 -1199.760776 0.0081 MDMin: 184 10:34:46 -1199.760782 0.0072 MDMin: 185 10:34:48 -1199.760782 0.0081 MDMin: 186 10:34:49 -1199.760786 0.0072 MDMin: 187 10:34:51 -1199.760787 0.0081 MDMin: 188 10:34:52 -1199.760791 0.0073 MDMin: 189 10:34:54 -1199.760792 0.0080 MDMin: 190 10:34:55 -1199.760795 0.0073 MDMin: 191 10:34:56 -1199.760798 0.0080 MDMin: 192 10:34:58 -1199.760799 0.0073 MDMin: 193 10:35:00 -1199.760803 0.0080 MDMin: 194 10:35:01 -1199.760803 0.0074 MDMin: 195 10:35:03 -1199.760808 0.0072 MDMin: 196 10:35:04 -1199.760804 0.0085 MDMin: 197 10:35:05 -1199.760809 0.0083 MDMin: 198 10:35:07 -1199.760819 0.0074 MDMin: 199 10:35:08 -1199.760822 0.0079 MDMin: 200 10:35:10 -1199.760821 0.0075 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1199.754330 Iterations: 15 Function evaluations: 30 Formation Energy: 2.2548980748877057 Migration Energy: 0.41109565677834325 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:35:16 -2077.842237 1.0152 MDMin: 1 10:35:18 -2077.944304 0.9192 MDMin: 2 10:35:19 -2078.183979 0.6567 MDMin: 3 10:35:19 -2078.411228 0.2633 MDMin: 4 10:35:21 -2078.537239 0.1800 MDMin: 5 10:35:22 -2078.590435 0.1369 MDMin: 6 10:35:24 -2078.607276 0.3064 MDMin: 7 10:35:25 -2078.612974 0.1039 MDMin: 8 10:35:26 -2078.616985 0.0820 MDMin: 9 10:35:27 -2078.620546 0.0725 MDMin: 10 10:35:29 -2078.623870 0.0536 MDMin: 11 10:35:31 -2078.626355 0.0780 MDMin: 12 10:35:32 -2078.627457 0.0458 MDMin: 13 10:35:33 -2078.628246 0.0369 MDMin: 14 10:35:34 -2078.629165 0.0350 MDMin: 15 10:35:36 -2078.630187 0.0331 MDMin: 16 10:35:37 -2078.631208 0.0322 MDMin: 17 10:35:38 -2078.631954 0.0680 MDMin: 18 10:35:40 -2078.632131 0.0300 MDMin: 19 10:35:42 -2078.632418 0.0298 MDMin: 20 10:35:44 -2078.632763 0.0295 MDMin: 21 10:35:45 -2078.633142 0.0294 MDMin: 22 10:35:46 -2078.633513 0.0295 MDMin: 23 10:35:47 -2078.633760 0.0451 MDMin: 24 10:35:49 -2078.633820 0.0300 MDMin: 25 10:35:51 -2078.633930 0.0304 MDMin: 26 10:35:52 -2078.634061 0.0308 MDMin: 27 10:35:54 -2078.634207 0.0314 MDMin: 28 10:35:56 -2078.634352 0.0321 MDMin: 29 10:35:57 -2078.634464 0.0318 MDMin: 30 10:35:59 -2078.634518 0.0305 MDMin: 31 10:36:00 -2078.634569 0.0294 MDMin: 32 10:36:02 -2078.634631 0.0279 MDMin: 33 10:36:03 -2078.634704 0.0259 MDMin: 34 10:36:04 -2078.634773 0.0234 MDMin: 35 10:36:05 -2078.634881 0.0211 MDMin: 36 10:36:06 -2078.634955 0.0194 MDMin: 37 10:36:08 -2078.635007 0.0181 MDMin: 38 10:36:09 -2078.635062 0.0166 MDMin: 39 10:36:11 -2078.635125 0.0148 MDMin: 40 10:36:11 -2078.635192 0.0136 MDMin: 41 10:36:13 -2078.635257 0.0138 MDMin: 42 10:36:14 -2078.635303 0.0155 MDMin: 43 10:36:16 -2078.635331 0.0111 MDMin: 44 10:36:18 -2078.635360 0.0126 MDMin: 45 10:36:19 -2078.635396 0.0106 MDMin: 46 10:36:20 -2078.635431 0.0091 MDMin: 47 10:36:22 -2078.635466 0.0082 MDMin: 48 10:36:23 -2078.635501 0.0089 MDMin: 49 10:36:24 -2078.635514 0.0141 MDMin: 50 10:36:25 -2078.635537 0.0116 MDMin: 51 10:36:28 -2078.635571 0.0101 MDMin: 52 10:36:29 -2078.635611 0.0084 MDMin: 53 10:36:31 -2078.635635 0.0098 MDMin: 54 10:36:33 -2078.635664 0.0079 MDMin: 55 10:36:35 -2078.635689 0.0062 MDMin: 56 10:36:36 -2078.635695 0.0109 MDMin: 57 10:36:38 -2078.635730 0.0096 MDMin: 58 10:36:39 -2078.635762 0.0082 MDMin: 59 10:36:41 -2078.635773 0.0087 MDMin: 60 10:36:44 -2078.635786 0.0074 MDMin: 61 10:36:46 -2078.635797 0.0086 MDMin: 62 10:36:47 -2078.635804 0.0074 MDMin: 63 10:36:48 -2078.635814 0.0068 MDMin: 64 10:36:49 -2078.635818 0.0093 MDMin: 65 10:36:51 -2078.635839 0.0085 MDMin: 66 10:36:52 -2078.635848 0.0082 MDMin: 67 10:36:54 -2078.635862 0.0070 MDMin: 68 10:36:55 -2078.635875 0.0090 MDMin: 69 10:36:57 -2078.635889 0.0068 MDMin: 70 10:36:58 -2078.635896 0.0087 MDMin: 71 10:37:00 -2078.635903 0.0068 MDMin: 72 10:37:02 -2078.635911 0.0086 MDMin: 73 10:37:04 -2078.635916 0.0069 MDMin: 74 10:37:05 -2078.635924 0.0064 MDMin: 75 10:37:07 -2078.635923 0.0092 MDMin: 76 10:37:08 -2078.635941 0.0085 MDMin: 77 10:37:09 -2078.635951 0.0077 MDMin: 78 10:37:11 -2078.635962 0.0068 MDMin: 79 10:37:12 -2078.635969 0.0089 MDMin: 80 10:37:13 -2078.635983 0.0066 MDMin: 81 10:37:14 -2078.635984 0.0087 MDMin: 82 10:37:15 -2078.635994 0.0067 MDMin: 83 10:37:16 -2078.635996 0.0086 MDMin: 84 10:37:17 -2078.636005 0.0068 MDMin: 85 10:37:18 -2078.636009 0.0085 MDMin: 86 10:37:20 -2078.636015 0.0068 MDMin: 87 10:37:21 -2078.636020 0.0084 MDMin: 88 10:37:23 -2078.636025 0.0069 MDMin: 89 10:37:23 -2078.636031 0.0065 MDMin: 90 10:37:25 -2078.636029 0.0090 MDMin: 91 10:37:26 -2078.636044 0.0084 MDMin: 92 10:37:27 -2078.636053 0.0075 MDMin: 93 10:37:28 -2078.636061 0.0068 MDMin: 94 10:37:29 -2078.636066 0.0087 MDMin: 95 10:37:31 -2078.636078 0.0066 MDMin: 96 10:37:33 -2078.636077 0.0086 MDMin: 97 10:37:34 -2078.636087 0.0067 MDMin: 98 10:37:35 -2078.636087 0.0085 MDMin: 99 10:37:37 -2078.636096 0.0067 MDMin: 100 10:37:38 -2078.636098 0.0084 MDMin: 101 10:37:39 -2078.636104 0.0068 MDMin: 102 10:37:40 -2078.636108 0.0083 MDMin: 103 10:37:41 -2078.636112 0.0069 MDMin: 104 10:37:43 -2078.636117 0.0083 MDMin: 105 10:37:44 -2078.636120 0.0069 MDMin: 106 10:37:46 -2078.636126 0.0066 MDMin: 107 10:37:47 -2078.636124 0.0089 MDMin: 108 10:37:48 -2078.636136 0.0084 MDMin: 109 10:37:49 -2078.636144 0.0073 MDMin: 110 10:37:50 -2078.636150 0.0068 MDMin: 111 10:37:50 -2078.636154 0.0086 MDMin: 112 10:37:51 -2078.636164 0.0066 MDMin: 113 10:37:51 -2078.636163 0.0085 MDMin: 114 10:37:52 -2078.636172 0.0067 MDMin: 115 10:37:53 -2078.636172 0.0084 MDMin: 116 10:37:54 -2078.636179 0.0068 MDMin: 117 10:37:54 -2078.636181 0.0083 MDMin: 118 10:37:55 -2078.636186 0.0068 MDMin: 119 10:37:56 -2078.636189 0.0083 MDMin: 120 10:37:58 -2078.636193 0.0069 MDMin: 121 10:37:59 -2078.636198 0.0082 MDMin: 122 10:38:00 -2078.636199 0.0069 MDMin: 123 10:38:01 -2078.636205 0.0067 MDMin: 124 10:38:02 -2078.636203 0.0088 MDMin: 125 10:38:03 -2078.636213 0.0084 MDMin: 126 10:38:04 -2078.636220 0.0072 MDMin: 127 10:38:05 -2078.636226 0.0069 MDMin: 128 10:38:07 -2078.636229 0.0085 MDMin: 129 10:38:08 -2078.636238 0.0067 MDMin: 130 10:38:08 -2078.636236 0.0085 MDMin: 131 10:38:09 -2078.636244 0.0067 MDMin: 132 10:38:10 -2078.636244 0.0084 MDMin: 133 10:38:11 -2078.636251 0.0068 MDMin: 134 10:38:12 -2078.636252 0.0083 MDMin: 135 10:38:13 -2078.636257 0.0068 MDMin: 136 10:38:14 -2078.636259 0.0083 MDMin: 137 10:38:15 -2078.636263 0.0069 MDMin: 138 10:38:16 -2078.636267 0.0082 MDMin: 139 10:38:17 -2078.636269 0.0070 MDMin: 140 10:38:18 -2078.636274 0.0067 MDMin: 141 10:38:19 -2078.636270 0.0088 MDMin: 142 10:38:20 -2078.636279 0.0084 MDMin: 143 10:38:22 -2078.636288 0.0072 MDMin: 144 10:38:23 -2078.636292 0.0069 MDMin: 145 10:38:24 -2078.636294 0.0085 MDMin: 146 10:38:25 -2078.636301 0.0082 MDMin: 147 10:38:25 -2078.636303 0.0073 MDMin: 148 10:38:26 -2078.636308 0.0071 MDMin: 149 10:38:27 -2078.636315 0.0084 MDMin: 150 10:38:29 -2078.636319 0.0069 MDMin: 151 10:38:29 -2078.636321 0.0084 MDMin: 152 10:38:31 -2078.636324 0.0069 MDMin: 153 10:38:32 -2078.636328 0.0083 MDMin: 154 10:38:33 -2078.636329 0.0069 MDMin: 155 10:38:33 -2078.636334 0.0068 MDMin: 156 10:38:35 -2078.636330 0.0088 MDMin: 157 10:38:36 -2078.636338 0.0085 MDMin: 158 10:38:38 -2078.636347 0.0071 MDMin: 159 10:38:39 -2078.636351 0.0069 MDMin: 160 10:38:40 -2078.636351 0.0085 MDMin: 161 10:38:42 -2078.636358 0.0082 MDMin: 162 10:38:43 -2078.636361 0.0073 MDMin: 163 10:38:43 -2078.636365 0.0071 MDMin: 164 10:38:44 -2078.636371 0.0084 MDMin: 165 10:38:45 -2078.636374 0.0069 MDMin: 166 10:38:46 -2078.636375 0.0084 MDMin: 167 10:38:47 -2078.636380 0.0069 MDMin: 168 10:38:48 -2078.636382 0.0083 MDMin: 169 10:38:49 -2078.636384 0.0070 MDMin: 170 10:38:50 -2078.636388 0.0082 MDMin: 171 10:38:50 -2078.636389 0.0070 MDMin: 172 10:38:51 -2078.636393 0.0069 MDMin: 173 10:38:52 -2078.636390 0.0088 MDMin: 174 10:38:53 -2078.636397 0.0085 MDMin: 175 10:38:54 -2078.636405 0.0071 MDMin: 176 10:38:56 -2078.636408 0.0070 MDMin: 177 10:38:57 -2078.636409 0.0085 MDMin: 178 10:38:58 -2078.636415 0.0082 MDMin: 179 10:38:58 -2078.636417 0.0073 MDMin: 180 10:38:59 -2078.636421 0.0071 MDMin: 181 10:39:00 -2078.636427 0.0084 MDMin: 182 10:39:01 -2078.636429 0.0070 MDMin: 183 10:39:02 -2078.636430 0.0084 MDMin: 184 10:39:02 -2078.636434 0.0070 MDMin: 185 10:39:03 -2078.636436 0.0083 MDMin: 186 10:39:04 -2078.636438 0.0070 MDMin: 187 10:39:05 -2078.636442 0.0082 MDMin: 188 10:39:06 -2078.636443 0.0071 MDMin: 189 10:39:07 -2078.636447 0.0069 MDMin: 190 10:39:09 -2078.636443 0.0088 MDMin: 191 10:39:09 -2078.636449 0.0085 MDMin: 192 10:39:11 -2078.636458 0.0071 MDMin: 193 10:39:12 -2078.636460 0.0070 MDMin: 194 10:39:13 -2078.636460 0.0085 MDMin: 195 10:39:15 -2078.636466 0.0083 MDMin: 196 10:39:15 -2078.636468 0.0074 MDMin: 197 10:39:16 -2078.636471 0.0072 MDMin: 198 10:39:17 -2078.636477 0.0083 MDMin: 199 10:39:17 -2078.636479 0.0070 MDMin: 200 10:39:18 -2078.636480 0.0084 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2078.630022 Iterations: 15 Function evaluations: 30 Formation Energy: 2.2531482570429944 Migration Energy: 0.4146587387958789 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:39:22 -3304.408256 1.0148 MDMin: 1 10:39:23 -3304.510289 0.9187 MDMin: 2 10:39:24 -3304.749806 0.6562 MDMin: 3 10:39:25 -3304.976903 0.2635 MDMin: 4 10:39:25 -3305.102514 0.1796 MDMin: 5 10:39:26 -3305.154788 0.1368 MDMin: 6 10:39:27 -3305.170842 0.3064 MDMin: 7 10:39:28 -3305.176276 0.1057 MDMin: 8 10:39:28 -3305.180187 0.0823 MDMin: 9 10:39:29 -3305.183502 0.0737 MDMin: 10 10:39:30 -3305.186617 0.0506 MDMin: 11 10:39:31 -3305.189039 0.0636 MDMin: 12 10:39:31 -3305.190250 0.0474 MDMin: 13 10:39:32 -3305.190980 0.0383 MDMin: 14 10:39:33 -3305.191834 0.0364 MDMin: 15 10:39:33 -3305.192808 0.0345 MDMin: 16 10:39:34 -3305.193806 0.0405 MDMin: 17 10:39:35 -3305.194580 0.0815 MDMin: 18 10:39:35 -3305.194795 0.0310 MDMin: 19 10:39:36 -3305.195082 0.0306 MDMin: 20 10:39:36 -3305.195440 0.0302 MDMin: 21 10:39:37 -3305.195845 0.0300 MDMin: 22 10:39:38 -3305.196267 0.0298 MDMin: 23 10:39:38 -3305.196641 0.0392 MDMin: 24 10:39:39 -3305.196789 0.0340 MDMin: 25 10:39:39 -3305.196831 0.0306 MDMin: 26 10:39:40 -3305.196917 0.0308 MDMin: 27 10:39:40 -3305.197030 0.0311 MDMin: 28 10:39:41 -3305.197167 0.0316 MDMin: 29 10:39:42 -3305.197318 0.0321 MDMin: 30 10:39:42 -3305.197474 0.0286 MDMin: 31 10:39:43 -3305.197613 0.0280 MDMin: 32 10:39:43 -3305.197672 0.0242 MDMin: 33 10:39:44 -3305.197701 0.0235 MDMin: 34 10:39:44 -3305.197740 0.0223 MDMin: 35 10:39:45 -3305.197828 0.0207 MDMin: 36 10:39:46 -3305.197929 0.0185 MDMin: 37 10:39:46 -3305.198042 0.0158 MDMin: 38 10:39:47 -3305.198162 0.0133 MDMin: 39 10:39:47 -3305.198277 0.0145 MDMin: 40 10:39:48 -3305.198333 0.0190 MDMin: 41 10:39:48 -3305.198344 0.0110 MDMin: 42 10:39:49 -3305.198369 0.0103 MDMin: 43 10:39:50 -3305.198402 0.0128 MDMin: 44 10:39:50 -3305.198444 0.0107 MDMin: 45 10:39:51 -3305.198487 0.0085 MDMin: 46 10:39:51 -3305.198531 0.0077 MDMin: 47 10:39:52 -3305.198577 0.0068 MDMin: 48 10:39:53 -3305.198588 0.0131 MDMin: 49 10:39:53 -3305.198633 0.0112 MDMin: 50 10:39:54 -3305.198666 0.0098 MDMin: 51 10:39:54 -3305.198704 0.0083 MDMin: 52 10:39:55 -3305.198746 0.0069 MDMin: 53 10:39:56 -3305.198755 0.0106 MDMin: 54 10:39:56 -3305.198788 0.0089 MDMin: 55 10:39:57 -3305.198815 0.0072 MDMin: 56 10:39:57 -3305.198839 0.0058 MDMin: 57 10:39:58 -3305.198856 0.0111 MDMin: 58 10:39:59 -3305.198884 0.0099 MDMin: 59 10:39:59 -3305.198908 0.0077 MDMin: 60 10:40:00 -3305.198923 0.0064 MDMin: 61 10:40:00 -3305.198924 0.0100 MDMin: 62 10:40:01 -3305.198951 0.0090 MDMin: 63 10:40:02 -3305.198971 0.0082 MDMin: 64 10:40:02 -3305.198987 0.0069 MDMin: 65 10:40:03 -3305.198992 0.0094 MDMin: 66 10:40:03 -3305.199015 0.0085 MDMin: 67 10:40:04 -3305.199025 0.0082 MDMin: 68 10:40:04 -3305.199039 0.0071 MDMin: 69 10:40:05 -3305.199052 0.0090 MDMin: 70 10:40:05 -3305.199065 0.0068 MDMin: 71 10:40:06 -3305.199071 0.0088 MDMin: 72 10:40:07 -3305.199079 0.0069 MDMin: 73 10:40:07 -3305.199086 0.0086 MDMin: 74 10:40:08 -3305.199092 0.0070 MDMin: 75 10:40:08 -3305.199100 0.0065 MDMin: 76 10:40:09 -3305.199098 0.0093 MDMin: 77 10:40:10 -3305.199115 0.0086 MDMin: 78 10:40:10 -3305.199126 0.0077 MDMin: 79 10:40:11 -3305.199136 0.0069 MDMin: 80 10:40:11 -3305.199142 0.0090 MDMin: 81 10:40:12 -3305.199156 0.0066 MDMin: 82 10:40:12 -3305.199156 0.0087 MDMin: 83 10:40:13 -3305.199167 0.0067 MDMin: 84 10:40:13 -3305.199168 0.0086 MDMin: 85 10:40:14 -3305.199178 0.0068 MDMin: 86 10:40:14 -3305.199180 0.0085 MDMin: 87 10:40:14 -3305.199188 0.0069 MDMin: 88 10:40:15 -3305.199191 0.0084 MDMin: 89 10:40:15 -3305.199197 0.0070 MDMin: 90 10:40:16 -3305.199203 0.0084 MDMin: 91 10:40:16 -3305.199206 0.0070 MDMin: 92 10:40:17 -3305.199213 0.0066 MDMin: 93 10:40:17 -3305.199211 0.0090 MDMin: 94 10:40:18 -3305.199224 0.0085 MDMin: 95 10:40:18 -3305.199233 0.0075 MDMin: 96 10:40:19 -3305.199241 0.0069 MDMin: 97 10:40:19 -3305.199245 0.0087 MDMin: 98 10:40:20 -3305.199256 0.0067 MDMin: 99 10:40:20 -3305.199256 0.0086 MDMin: 100 10:40:21 -3305.199265 0.0067 MDMin: 101 10:40:21 -3305.199266 0.0085 MDMin: 102 10:40:22 -3305.199273 0.0068 MDMin: 103 10:40:22 -3305.199275 0.0084 MDMin: 104 10:40:22 -3305.199281 0.0069 MDMin: 105 10:40:23 -3305.199285 0.0084 MDMin: 106 10:40:23 -3305.199289 0.0070 MDMin: 107 10:40:24 -3305.199294 0.0083 MDMin: 108 10:40:24 -3305.199296 0.0070 MDMin: 109 10:40:25 -3305.199302 0.0067 MDMin: 110 10:40:25 -3305.199300 0.0089 MDMin: 111 10:40:26 -3305.199311 0.0084 MDMin: 112 10:40:26 -3305.199319 0.0073 MDMin: 113 10:40:27 -3305.199325 0.0069 MDMin: 114 10:40:27 -3305.199328 0.0087 MDMin: 115 10:40:28 -3305.199338 0.0067 MDMin: 116 10:40:28 -3305.199337 0.0086 MDMin: 117 10:40:29 -3305.199345 0.0068 MDMin: 118 10:40:29 -3305.199345 0.0085 MDMin: 119 10:40:30 -3305.199352 0.0068 MDMin: 120 10:40:30 -3305.199353 0.0084 MDMin: 121 10:40:31 -3305.199358 0.0069 MDMin: 122 10:40:32 -3305.199362 0.0083 MDMin: 123 10:40:32 -3305.199365 0.0070 MDMin: 124 10:40:33 -3305.199370 0.0083 MDMin: 125 10:40:33 -3305.199371 0.0070 MDMin: 126 10:40:34 -3305.199376 0.0068 MDMin: 127 10:40:34 -3305.199374 0.0089 MDMin: 128 10:40:35 -3305.199383 0.0085 MDMin: 129 10:40:36 -3305.199391 0.0073 MDMin: 130 10:40:36 -3305.199396 0.0069 MDMin: 131 10:40:37 -3305.199398 0.0086 MDMin: 132 10:40:37 -3305.199407 0.0082 MDMin: 133 10:40:38 -3305.199408 0.0074 MDMin: 134 10:40:38 -3305.199413 0.0071 MDMin: 135 10:40:39 -3305.199421 0.0085 MDMin: 136 10:40:39 -3305.199424 0.0069 MDMin: 137 10:40:40 -3305.199427 0.0084 MDMin: 138 10:40:40 -3305.199430 0.0069 MDMin: 139 10:40:41 -3305.199434 0.0068 MDMin: 140 10:40:42 -3305.199430 0.0090 MDMin: 141 10:40:42 -3305.199439 0.0086 MDMin: 142 10:40:43 -3305.199448 0.0072 MDMin: 143 10:40:43 -3305.199452 0.0069 MDMin: 144 10:40:44 -3305.199453 0.0087 MDMin: 145 10:40:45 -3305.199460 0.0083 MDMin: 146 10:40:45 -3305.199463 0.0074 MDMin: 147 10:40:46 -3305.199467 0.0071 MDMin: 148 10:40:46 -3305.199473 0.0085 MDMin: 149 10:40:47 -3305.199477 0.0069 MDMin: 150 10:40:47 -3305.199478 0.0085 MDMin: 151 10:40:48 -3305.199483 0.0069 MDMin: 152 10:40:48 -3305.199485 0.0084 MDMin: 153 10:40:49 -3305.199488 0.0070 MDMin: 154 10:40:49 -3305.199492 0.0083 MDMin: 155 10:40:50 -3305.199492 0.0070 MDMin: 156 10:40:50 -3305.199497 0.0069 MDMin: 157 10:40:51 -3305.199493 0.0089 MDMin: 158 10:40:51 -3305.199501 0.0085 MDMin: 159 10:40:52 -3305.199509 0.0072 MDMin: 160 10:40:53 -3305.199512 0.0070 MDMin: 161 10:40:53 -3305.199513 0.0086 MDMin: 162 10:40:54 -3305.199520 0.0083 MDMin: 163 10:40:54 -3305.199521 0.0074 MDMin: 164 10:40:55 -3305.199525 0.0072 MDMin: 165 10:40:56 -3305.199532 0.0084 MDMin: 166 10:40:56 -3305.199534 0.0070 MDMin: 167 10:40:57 -3305.199536 0.0084 MDMin: 168 10:40:57 -3305.199539 0.0070 MDMin: 169 10:40:58 -3305.199542 0.0084 MDMin: 170 10:40:58 -3305.199543 0.0070 MDMin: 171 10:40:58 -3305.199547 0.0069 MDMin: 172 10:40:59 -3305.199543 0.0089 MDMin: 173 10:40:59 -3305.199549 0.0086 MDMin: 174 10:41:00 -3305.199559 0.0072 MDMin: 175 10:41:00 -3305.199562 0.0070 MDMin: 176 10:41:01 -3305.199561 0.0086 MDMin: 177 10:41:01 -3305.199567 0.0083 MDMin: 178 10:41:02 -3305.199570 0.0074 MDMin: 179 10:41:02 -3305.199573 0.0072 MDMin: 180 10:41:03 -3305.199578 0.0084 MDMin: 181 10:41:03 -3305.199581 0.0070 MDMin: 182 10:41:04 -3305.199581 0.0085 MDMin: 183 10:41:04 -3305.199586 0.0070 MDMin: 184 10:41:05 -3305.199587 0.0084 MDMin: 185 10:41:06 -3305.199590 0.0071 MDMin: 186 10:41:06 -3305.199593 0.0083 MDMin: 187 10:41:07 -3305.199594 0.0071 MDMin: 188 10:41:07 -3305.199597 0.0070 MDMin: 189 10:41:08 -3305.199593 0.0089 MDMin: 190 10:41:09 -3305.199599 0.0086 MDMin: 191 10:41:09 -3305.199608 0.0072 MDMin: 192 10:41:10 -3305.199610 0.0071 MDMin: 193 10:41:10 -3305.199609 0.0086 MDMin: 194 10:41:11 -3305.199615 0.0084 MDMin: 195 10:41:11 -3305.199618 0.0074 MDMin: 196 10:41:12 -3305.199620 0.0072 MDMin: 197 10:41:12 -3305.199625 0.0084 MDMin: 198 10:41:13 -3305.199628 0.0071 MDMin: 199 10:41:13 -3305.199628 0.0085 MDMin: 200 10:41:14 -3305.199632 0.0071 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3305.193178 Iterations: 16 Function evaluations: 32 Formation Energy: 2.252137415366178 Migration Energy: 0.4178236957736772 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.41109565677834325, 2.2548980748877057] [6, 0.4146587387958789, 2.2531482570429944] [7, 0.4178236957736772, 2.252137415366178] [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: [0.41109565677834325, 0.4146587387958789] Fitting Results: (array([ 0.41955308, -1.05717818]), 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: [0.4146587387958789, 0.4178236957736772] Fitting Results: (array([ 0.42320661, -1.8463412 ]), 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: [0.41109565677834325, 0.4146587387958789, 0.4178236957736772] Fitting Results: (array([ 0.42119095, -1.28624379]), array([5.17738183e-07]), 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: [2.2548980748877057, 2.2531482570429944] Fitting Results: (array([2.25074466, 0.51917672]), 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: [2.2531482570429944, 2.252137415366178] Fitting Results: (array([2.25041819, 0.58969479]), 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: [2.2548980748877057, 2.2531482570429944, 2.252137415366178] Fitting Results: (array([2.2505983 , 0.53964558]), array([4.1340671e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.4232066147280429, 0.0020156627526026205] Vacancy Formation Energy: [2.2504181885772625, 0.00018011568489395557] 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" 0.4232066147280429 "source-unit" "eV" "source-std-uncert-value" 0.0020156627526026205 } "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" 2.909364733938127 "source-unit" "angstrom" } "host-b" { "source-value" 2.909364733938127 "source-unit" "angstrom" } "host-c" { "source-value" 4.750972715864368 "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" 2.2504181885772625 "source-unit" "eV" "source-std-uncert-value" 0.00018011568489395557 } "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" 2.909364733938127 "source-unit" "angstrom" } "host-b" { "source-value" 2.909364733938127 "source-unit" "angstrom" } "host-c" { "source-value" 4.750972715864368 "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" -9.657994566734851 "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" 2.909364733938127 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.909364733938127 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.750972715864368 "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" ] } } ]