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: Na Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Na__MO_636041334617_004 bcc [4.322974419593815] 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 11:40:55 -275.436341 0.2001 MDMin: 1 11:40:56 -275.442023 0.1929 MDMin: 2 11:40:56 -275.457606 0.1722 MDMin: 3 11:40:57 -275.479248 0.1410 MDMin: 4 11:40:57 -275.502316 0.1046 MDMin: 5 11:40:57 -275.523308 0.0695 MDMin: 6 11:40:58 -275.540925 0.0476 MDMin: 7 11:40:58 -275.555317 0.0356 MDMin: 8 11:40:59 -275.566820 0.0275 MDMin: 9 11:40:59 -275.575657 0.0201 MDMin: 10 11:41:00 -275.582066 0.0149 MDMin: 11 11:41:00 -275.586325 0.0115 MDMin: 12 11:41:01 -275.588693 0.0098 MDMin: 13 11:41:02 -275.588327 0.0163 MDMin: 14 11:41:02 -275.588462 0.0154 MDMin: 15 11:41:03 -275.588817 0.0135 MDMin: 16 11:41:03 -275.589252 0.0123 MDMin: 17 11:41:04 -275.589604 0.0108 MDMin: 18 11:41:05 -275.589780 0.0096 MDMin: 19 11:41:05 -275.589852 0.0093 MDMin: 20 11:41:06 -275.589922 0.0093 MDMin: 21 11:41:06 -275.589989 0.0094 MDMin: 22 11:41:06 -275.590053 0.0094 MDMin: 23 11:41:07 -275.590113 0.0094 MDMin: 24 11:41:07 -275.590167 0.0094 MDMin: 25 11:41:08 -275.590217 0.0094 MDMin: 26 11:41:08 -275.590261 0.0094 MDMin: 27 11:41:09 -275.590301 0.0093 MDMin: 28 11:41:09 -275.590335 0.0093 MDMin: 29 11:41:10 -275.590364 0.0091 MDMin: 30 11:41:11 -275.590390 0.0090 MDMin: 31 11:41:11 -275.590412 0.0090 MDMin: 32 11:41:12 -275.590431 0.0086 MDMin: 33 11:41:13 -275.590444 0.0088 MDMin: 34 11:41:13 -275.590441 0.0080 MDMin: 35 11:41:14 -275.590401 0.0088 MDMin: 36 11:41:15 -275.590474 0.0082 MDMin: 37 11:41:15 -275.590477 0.0081 MDMin: 38 11:41:16 -275.590480 0.0080 MDMin: 39 11:41:18 -275.590483 0.0079 MDMin: 40 11:41:20 -275.590487 0.0078 MDMin: 41 11:41:21 -275.590490 0.0077 MDMin: 42 11:41:23 -275.590494 0.0076 MDMin: 43 11:41:25 -275.590498 0.0076 MDMin: 44 11:41:27 -275.590501 0.0073 MDMin: 45 11:41:29 -275.590505 0.0072 MDMin: 46 11:41:31 -275.590509 0.0070 MDMin: 47 11:41:33 -275.590513 0.0068 MDMin: 48 11:41:34 -275.590516 0.0065 MDMin: 49 11:41:36 -275.590520 0.0064 MDMin: 50 11:41:37 -275.590523 0.0058 MDMin: 51 11:41:39 -275.590526 0.0062 MDMin: 52 11:41:40 -275.590527 0.0054 MDMin: 53 11:41:42 -275.590530 0.0059 MDMin: 54 11:41:45 -275.590532 0.0053 MDMin: 55 11:41:46 -275.590532 0.0051 MDMin: 56 11:41:47 -275.590533 0.0050 MDMin: 57 11:41:50 -275.590534 0.0049 MDMin: 58 11:41:51 -275.590535 0.0047 MDMin: 59 11:41:52 -275.590536 0.0046 MDMin: 60 11:41:54 -275.590537 0.0044 MDMin: 61 11:41:56 -275.590538 0.0043 MDMin: 62 11:41:59 -275.590539 0.0041 MDMin: 63 11:42:00 -275.590540 0.0041 MDMin: 64 11:42:02 -275.590542 0.0040 MDMin: 65 11:42:04 -275.590543 0.0041 MDMin: 66 11:42:05 -275.590544 0.0040 MDMin: 67 11:42:07 -275.590545 0.0040 MDMin: 68 11:42:08 -275.590547 0.0039 MDMin: 69 11:42:09 -275.590548 0.0040 MDMin: 70 11:42:11 -275.590549 0.0039 MDMin: 71 11:42:13 -275.590550 0.0043 MDMin: 72 11:42:13 -275.590551 0.0042 MDMin: 73 11:42:15 -275.590552 0.0045 MDMin: 74 11:42:17 -275.590552 0.0038 MDMin: 75 11:42:18 -275.590553 0.0038 MDMin: 76 11:42:20 -275.590553 0.0038 MDMin: 77 11:42:22 -275.590553 0.0038 MDMin: 78 11:42:24 -275.590554 0.0037 MDMin: 79 11:42:27 -275.590554 0.0037 MDMin: 80 11:42:29 -275.590555 0.0037 MDMin: 81 11:42:30 -275.590555 0.0037 MDMin: 82 11:42:32 -275.590556 0.0037 MDMin: 83 11:42:34 -275.590556 0.0036 MDMin: 84 11:42:36 -275.590557 0.0036 MDMin: 85 11:42:38 -275.590558 0.0036 MDMin: 86 11:42:40 -275.590558 0.0035 MDMin: 87 11:42:42 -275.590559 0.0035 MDMin: 88 11:42:44 -275.590559 0.0034 MDMin: 89 11:42:46 -275.590560 0.0034 MDMin: 90 11:42:47 -275.590560 0.0035 MDMin: 91 11:42:49 -275.590559 0.0037 MDMin: 92 11:42:51 -275.590556 0.0037 MDMin: 93 11:42:52 -275.590556 0.0040 MDMin: 94 11:42:53 -275.590562 0.0039 MDMin: 95 11:42:55 -275.590563 0.0040 MDMin: 96 11:42:57 -275.590563 0.0041 MDMin: 97 11:42:58 -275.590563 0.0042 MDMin: 98 11:42:59 -275.590564 0.0042 MDMin: 99 11:43:00 -275.590564 0.0043 MDMin: 100 11:43:01 -275.590564 0.0044 MDMin: 101 11:43:02 -275.590564 0.0045 MDMin: 102 11:43:04 -275.590565 0.0046 MDMin: 103 11:43:06 -275.590565 0.0047 MDMin: 104 11:43:07 -275.590565 0.0047 MDMin: 105 11:43:09 -275.590566 0.0048 MDMin: 106 11:43:12 -275.590566 0.0049 MDMin: 107 11:43:13 -275.590566 0.0049 MDMin: 108 11:43:15 -275.590566 0.0049 MDMin: 109 11:43:17 -275.590566 0.0049 MDMin: 110 11:43:19 -275.590565 0.0049 MDMin: 111 11:43:20 -275.590567 0.0049 MDMin: 112 11:43:21 -275.590568 0.0048 MDMin: 113 11:43:23 -275.590568 0.0048 MDMin: 114 11:43:25 -275.590568 0.0048 MDMin: 115 11:43:27 -275.590568 0.0047 MDMin: 116 11:43:31 -275.590569 0.0047 MDMin: 117 11:43:33 -275.590569 0.0046 MDMin: 118 11:43:34 -275.590569 0.0045 MDMin: 119 11:43:36 -275.590569 0.0044 MDMin: 120 11:43:38 -275.590569 0.0043 MDMin: 121 11:43:40 -275.590570 0.0042 MDMin: 122 11:43:41 -275.590570 0.0040 MDMin: 123 11:43:42 -275.590570 0.0038 MDMin: 124 11:43:44 -275.590570 0.0036 MDMin: 125 11:43:45 -275.590570 0.0034 MDMin: 126 11:43:47 -275.590570 0.0032 MDMin: 127 11:43:49 -275.590570 0.0031 MDMin: 128 11:43:50 -275.590571 0.0030 MDMin: 129 11:43:50 -275.590571 0.0029 MDMin: 130 11:43:51 -275.590571 0.0028 MDMin: 131 11:43:53 -275.590571 0.0027 MDMin: 132 11:43:55 -275.590571 0.0026 MDMin: 133 11:43:57 -275.590571 0.0025 MDMin: 134 11:43:58 -275.590571 0.0024 MDMin: 135 11:43:59 -275.590572 0.0022 MDMin: 136 11:44:01 -275.590572 0.0023 MDMin: 137 11:44:02 -275.590572 0.0023 MDMin: 138 11:44:03 -275.590572 0.0023 MDMin: 139 11:44:05 -275.590572 0.0023 MDMin: 140 11:44:06 -275.590572 0.0024 MDMin: 141 11:44:07 -275.590572 0.0024 MDMin: 142 11:44:08 -275.590572 0.0024 MDMin: 143 11:44:10 -275.590572 0.0025 MDMin: 144 11:44:12 -275.590572 0.0025 MDMin: 145 11:44:14 -275.590572 0.0025 MDMin: 146 11:44:16 -275.590572 0.0025 MDMin: 147 11:44:18 -275.590572 0.0026 MDMin: 148 11:44:20 -275.590572 0.0026 MDMin: 149 11:44:21 -275.590572 0.0026 MDMin: 150 11:44:23 -275.590572 0.0026 MDMin: 151 11:44:24 -275.590572 0.0026 MDMin: 152 11:44:25 -275.590572 0.0027 MDMin: 153 11:44:27 -275.590572 0.0027 MDMin: 154 11:44:28 -275.590572 0.0027 MDMin: 155 11:44:29 -275.590572 0.0027 MDMin: 156 11:44:30 -275.590572 0.0027 MDMin: 157 11:44:31 -275.590572 0.0028 MDMin: 158 11:44:32 -275.590572 0.0028 MDMin: 159 11:44:33 -275.590572 0.0028 MDMin: 160 11:44:34 -275.590572 0.0028 MDMin: 161 11:44:35 -275.590572 0.0028 MDMin: 162 11:44:36 -275.590572 0.0028 MDMin: 163 11:44:38 -275.590571 0.0028 MDMin: 164 11:44:39 -275.590571 0.0029 MDMin: 165 11:44:40 -275.590571 0.0030 MDMin: 166 11:44:40 -275.590571 0.0031 MDMin: 167 11:44:41 -275.590571 0.0032 MDMin: 168 11:44:42 -275.590571 0.0033 MDMin: 169 11:44:43 -275.590571 0.0034 MDMin: 170 11:44:44 -275.590571 0.0035 MDMin: 171 11:44:46 -275.590571 0.0036 MDMin: 172 11:44:46 -275.590571 0.0037 MDMin: 173 11:44:47 -275.590570 0.0038 MDMin: 174 11:44:48 -275.590570 0.0040 MDMin: 175 11:44:49 -275.590570 0.0041 MDMin: 176 11:44:49 -275.590570 0.0042 MDMin: 177 11:44:50 -275.590570 0.0044 MDMin: 178 11:44:51 -275.590569 0.0045 MDMin: 179 11:44:52 -275.590569 0.0046 MDMin: 180 11:44:53 -275.590569 0.0047 MDMin: 181 11:44:54 -275.590569 0.0048 MDMin: 182 11:44:54 -275.590569 0.0049 MDMin: 183 11:44:55 -275.590568 0.0050 MDMin: 184 11:44:57 -275.590568 0.0050 MDMin: 185 11:44:58 -275.590568 0.0050 MDMin: 186 11:44:59 -275.590568 0.0051 MDMin: 187 11:45:00 -275.590568 0.0051 MDMin: 188 11:45:01 -275.590568 0.0051 MDMin: 189 11:45:02 -275.590568 0.0051 MDMin: 190 11:45:03 -275.590567 0.0051 MDMin: 191 11:45:04 -275.590567 0.0051 MDMin: 192 11:45:04 -275.590567 0.0051 MDMin: 193 11:45:05 -275.590567 0.0051 MDMin: 194 11:45:06 -275.590566 0.0050 MDMin: 195 11:45:07 -275.590566 0.0050 MDMin: 196 11:45:08 -275.590566 0.0049 MDMin: 197 11:45:09 -275.590566 0.0048 MDMin: 198 11:45:10 -275.590566 0.0048 MDMin: 199 11:45:11 -275.590565 0.0047 MDMin: 200 11:45:12 -275.590565 0.0046 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 275.590364 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5660516748887972 Migration Energy: 0.008344611104917021 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:45:16 -477.298249 0.2000 MDMin: 1 11:45:17 -477.303943 0.1928 MDMin: 2 11:45:17 -477.319558 0.1721 MDMin: 3 11:45:18 -477.341240 0.1409 MDMin: 4 11:45:19 -477.364349 0.1044 MDMin: 5 11:45:20 -477.385378 0.0692 MDMin: 6 11:45:20 -477.403020 0.0483 MDMin: 7 11:45:21 -477.417425 0.0354 MDMin: 8 11:45:22 -477.428921 0.0271 MDMin: 9 11:45:23 -477.437732 0.0197 MDMin: 10 11:45:24 -477.444119 0.0146 MDMin: 11 11:45:24 -477.448414 0.0112 MDMin: 12 11:45:25 -477.450921 0.0091 MDMin: 13 11:45:26 -477.451039 0.0117 MDMin: 14 11:45:26 -477.451138 0.0115 MDMin: 15 11:45:27 -477.451399 0.0110 MDMin: 16 11:45:28 -477.451722 0.0102 MDMin: 17 11:45:29 -477.451994 0.0093 MDMin: 18 11:45:30 -477.452157 0.0085 MDMin: 19 11:45:31 -477.452261 0.0084 MDMin: 20 11:45:32 -477.452365 0.0085 MDMin: 21 11:45:33 -477.452467 0.0085 MDMin: 22 11:45:34 -477.452564 0.0086 MDMin: 23 11:45:35 -477.452656 0.0086 MDMin: 24 11:45:36 -477.452740 0.0086 MDMin: 25 11:45:37 -477.452817 0.0086 MDMin: 26 11:45:38 -477.452884 0.0086 MDMin: 27 11:45:39 -477.452943 0.0086 MDMin: 28 11:45:41 -477.452993 0.0085 MDMin: 29 11:45:42 -477.453035 0.0085 MDMin: 30 11:45:42 -477.453069 0.0084 MDMin: 31 11:45:43 -477.453097 0.0085 MDMin: 32 11:45:44 -477.453116 0.0082 MDMin: 33 11:45:45 -477.453116 0.0084 MDMin: 34 11:45:45 -477.453088 0.0078 MDMin: 35 11:45:47 -477.453144 0.0080 MDMin: 36 11:45:48 -477.453149 0.0080 MDMin: 37 11:45:48 -477.453151 0.0080 MDMin: 38 11:45:49 -477.453154 0.0079 MDMin: 39 11:45:50 -477.453157 0.0079 MDMin: 40 11:45:51 -477.453160 0.0078 MDMin: 41 11:45:51 -477.453162 0.0077 MDMin: 42 11:45:52 -477.453165 0.0076 MDMin: 43 11:45:53 -477.453167 0.0075 MDMin: 44 11:45:53 -477.453170 0.0074 MDMin: 45 11:45:54 -477.453172 0.0073 MDMin: 46 11:45:55 -477.453174 0.0071 MDMin: 47 11:45:56 -477.453175 0.0069 MDMin: 48 11:45:56 -477.453177 0.0068 MDMin: 49 11:45:57 -477.453178 0.0065 MDMin: 50 11:45:58 -477.453180 0.0063 MDMin: 51 11:45:59 -477.453181 0.0060 MDMin: 52 11:46:00 -477.453180 0.0059 MDMin: 53 11:46:00 -477.453179 0.0056 MDMin: 54 11:46:01 -477.453182 0.0055 MDMin: 55 11:46:01 -477.453183 0.0054 MDMin: 56 11:46:02 -477.453183 0.0054 MDMin: 57 11:46:03 -477.453183 0.0052 MDMin: 58 11:46:03 -477.453184 0.0051 MDMin: 59 11:46:04 -477.453184 0.0050 MDMin: 60 11:46:05 -477.453184 0.0048 MDMin: 61 11:46:05 -477.453185 0.0048 MDMin: 62 11:46:06 -477.453185 0.0046 MDMin: 63 11:46:07 -477.453185 0.0045 MDMin: 64 11:46:08 -477.453186 0.0045 MDMin: 65 11:46:08 -477.453186 0.0044 MDMin: 66 11:46:09 -477.453186 0.0044 MDMin: 67 11:46:10 -477.453187 0.0044 MDMin: 68 11:46:11 -477.453187 0.0043 MDMin: 69 11:46:11 -477.453187 0.0043 MDMin: 70 11:46:12 -477.453187 0.0042 MDMin: 71 11:46:12 -477.453184 0.0044 MDMin: 72 11:46:13 -477.453176 0.0041 MDMin: 73 11:46:13 -477.453187 0.0042 MDMin: 74 11:46:14 -477.453189 0.0041 MDMin: 75 11:46:15 -477.453190 0.0041 MDMin: 76 11:46:15 -477.453190 0.0041 MDMin: 77 11:46:16 -477.453190 0.0040 MDMin: 78 11:46:16 -477.453190 0.0040 MDMin: 79 11:46:17 -477.453190 0.0040 MDMin: 80 11:46:17 -477.453190 0.0039 MDMin: 81 11:46:18 -477.453191 0.0039 MDMin: 82 11:46:19 -477.453191 0.0039 MDMin: 83 11:46:19 -477.453191 0.0039 MDMin: 84 11:46:20 -477.453191 0.0038 MDMin: 85 11:46:20 -477.453192 0.0038 MDMin: 86 11:46:21 -477.453192 0.0037 MDMin: 87 11:46:21 -477.453192 0.0037 MDMin: 88 11:46:22 -477.453193 0.0036 MDMin: 89 11:46:22 -477.453192 0.0035 MDMin: 90 11:46:23 -477.453190 0.0035 MDMin: 91 11:46:23 -477.453187 0.0037 MDMin: 92 11:46:24 -477.453194 0.0037 MDMin: 93 11:46:24 -477.453194 0.0038 MDMin: 94 11:46:25 -477.453194 0.0039 MDMin: 95 11:46:25 -477.453195 0.0039 MDMin: 96 11:46:26 -477.453195 0.0040 MDMin: 97 11:46:27 -477.453195 0.0041 MDMin: 98 11:46:27 -477.453195 0.0042 MDMin: 99 11:46:28 -477.453195 0.0042 MDMin: 100 11:46:29 -477.453196 0.0043 MDMin: 101 11:46:29 -477.453196 0.0044 MDMin: 102 11:46:30 -477.453196 0.0045 MDMin: 103 11:46:30 -477.453196 0.0045 MDMin: 104 11:46:31 -477.453197 0.0046 MDMin: 105 11:46:31 -477.453197 0.0047 MDMin: 106 11:46:32 -477.453197 0.0048 MDMin: 107 11:46:32 -477.453197 0.0048 MDMin: 108 11:46:33 -477.453197 0.0048 MDMin: 109 11:46:34 -477.453196 0.0049 MDMin: 110 11:46:34 -477.453198 0.0049 MDMin: 111 11:46:35 -477.453198 0.0049 MDMin: 112 11:46:35 -477.453198 0.0048 MDMin: 113 11:46:36 -477.453199 0.0048 MDMin: 114 11:46:36 -477.453199 0.0048 MDMin: 115 11:46:37 -477.453199 0.0048 MDMin: 116 11:46:38 -477.453199 0.0047 MDMin: 117 11:46:38 -477.453199 0.0047 MDMin: 118 11:46:39 -477.453199 0.0046 MDMin: 119 11:46:39 -477.453199 0.0045 MDMin: 120 11:46:40 -477.453200 0.0045 MDMin: 121 11:46:41 -477.453200 0.0043 MDMin: 122 11:46:41 -477.453200 0.0042 MDMin: 123 11:46:42 -477.453200 0.0040 MDMin: 124 11:46:42 -477.453200 0.0039 MDMin: 125 11:46:43 -477.453200 0.0037 MDMin: 126 11:46:43 -477.453200 0.0035 MDMin: 127 11:46:44 -477.453200 0.0033 MDMin: 128 11:46:45 -477.453201 0.0033 MDMin: 129 11:46:45 -477.453201 0.0032 MDMin: 130 11:46:46 -477.453201 0.0031 MDMin: 131 11:46:46 -477.453201 0.0031 MDMin: 132 11:46:47 -477.453201 0.0030 MDMin: 133 11:46:48 -477.453202 0.0028 MDMin: 134 11:46:48 -477.453202 0.0027 MDMin: 135 11:46:49 -477.453202 0.0026 MDMin: 136 11:46:49 -477.453202 0.0024 MDMin: 137 11:46:50 -477.453202 0.0024 MDMin: 138 11:46:51 -477.453202 0.0024 MDMin: 139 11:46:51 -477.453202 0.0025 MDMin: 140 11:46:52 -477.453202 0.0025 MDMin: 141 11:46:52 -477.453202 0.0025 MDMin: 142 11:46:53 -477.453202 0.0025 MDMin: 143 11:46:54 -477.453202 0.0026 MDMin: 144 11:46:54 -477.453202 0.0026 MDMin: 145 11:46:55 -477.453202 0.0026 MDMin: 146 11:46:55 -477.453201 0.0026 MDMin: 147 11:46:56 -477.453200 0.0027 MDMin: 148 11:46:56 -477.453202 0.0027 MDMin: 149 11:46:57 -477.453203 0.0027 MDMin: 150 11:46:57 -477.453203 0.0027 MDMin: 151 11:46:58 -477.453203 0.0027 MDMin: 152 11:46:58 -477.453203 0.0027 MDMin: 153 11:46:58 -477.453203 0.0027 MDMin: 154 11:46:59 -477.453203 0.0027 MDMin: 155 11:46:59 -477.453203 0.0027 MDMin: 156 11:47:00 -477.453203 0.0028 MDMin: 157 11:47:00 -477.453203 0.0028 MDMin: 158 11:47:01 -477.453203 0.0028 MDMin: 159 11:47:01 -477.453203 0.0028 MDMin: 160 11:47:01 -477.453203 0.0028 MDMin: 161 11:47:02 -477.453203 0.0028 MDMin: 162 11:47:02 -477.453203 0.0028 MDMin: 163 11:47:03 -477.453202 0.0028 MDMin: 164 11:47:03 -477.453202 0.0028 MDMin: 165 11:47:03 -477.453202 0.0028 MDMin: 166 11:47:04 -477.453202 0.0028 MDMin: 167 11:47:04 -477.453202 0.0028 MDMin: 168 11:47:05 -477.453202 0.0029 MDMin: 169 11:47:05 -477.453202 0.0030 MDMin: 170 11:47:06 -477.453202 0.0030 MDMin: 171 11:47:06 -477.453202 0.0031 MDMin: 172 11:47:06 -477.453202 0.0032 MDMin: 173 11:47:07 -477.453202 0.0033 MDMin: 174 11:47:07 -477.453202 0.0034 MDMin: 175 11:47:08 -477.453202 0.0036 MDMin: 176 11:47:08 -477.453202 0.0037 MDMin: 177 11:47:09 -477.453201 0.0038 MDMin: 178 11:47:09 -477.453201 0.0039 MDMin: 179 11:47:10 -477.453201 0.0041 MDMin: 180 11:47:10 -477.453201 0.0042 MDMin: 181 11:47:10 -477.453201 0.0043 MDMin: 182 11:47:11 -477.453201 0.0044 MDMin: 183 11:47:11 -477.453201 0.0045 MDMin: 184 11:47:12 -477.453200 0.0046 MDMin: 185 11:47:12 -477.453200 0.0046 MDMin: 186 11:47:13 -477.453200 0.0047 MDMin: 187 11:47:13 -477.453200 0.0047 MDMin: 188 11:47:14 -477.453200 0.0048 MDMin: 189 11:47:14 -477.453200 0.0048 MDMin: 190 11:47:14 -477.453200 0.0049 MDMin: 191 11:47:15 -477.453200 0.0050 MDMin: 192 11:47:15 -477.453199 0.0050 MDMin: 193 11:47:16 -477.453199 0.0050 MDMin: 194 11:47:16 -477.453199 0.0050 MDMin: 195 11:47:17 -477.453199 0.0051 MDMin: 196 11:47:17 -477.453199 0.0051 MDMin: 197 11:47:17 -477.453198 0.0051 MDMin: 198 11:47:18 -477.453198 0.0050 MDMin: 199 11:47:18 -477.453198 0.0050 MDMin: 200 11:47:19 -477.453198 0.0050 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 477.453012 Iterations: 15 Function evaluations: 30 Formation Energy: 0.559607748020369 Migration Energy: 0.007507353095320468 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 11:47:23 -759.010776 0.2002 MDMin: 1 11:47:24 -759.016470 0.1930 MDMin: 2 11:47:24 -759.032089 0.1723 MDMin: 3 11:47:25 -759.053780 0.1410 MDMin: 4 11:47:25 -759.076903 0.1045 MDMin: 5 11:47:26 -759.097963 0.0693 MDMin: 6 11:47:26 -759.115650 0.0488 MDMin: 7 11:47:27 -759.130117 0.0356 MDMin: 8 11:47:27 -759.141692 0.0274 MDMin: 9 11:47:28 -759.150586 0.0200 MDMin: 10 11:47:29 -759.157065 0.0147 MDMin: 11 11:47:29 -759.161469 0.0113 MDMin: 12 11:47:30 -759.164148 0.0090 MDMin: 13 11:47:30 -759.164606 0.0135 MDMin: 14 11:47:31 -759.164698 0.0129 MDMin: 15 11:47:31 -759.164940 0.0111 MDMin: 16 11:47:32 -759.165245 0.0088 MDMin: 17 11:47:32 -759.165510 0.0084 MDMin: 18 11:47:33 -759.165680 0.0083 MDMin: 19 11:47:33 -759.165789 0.0082 MDMin: 20 11:47:34 -759.165898 0.0082 MDMin: 21 11:47:35 -759.166008 0.0083 MDMin: 22 11:47:35 -759.166116 0.0083 MDMin: 23 11:47:36 -759.166220 0.0083 MDMin: 24 11:47:36 -759.166320 0.0083 MDMin: 25 11:47:37 -759.166414 0.0083 MDMin: 26 11:47:37 -759.166500 0.0083 MDMin: 27 11:47:38 -759.166579 0.0082 MDMin: 28 11:47:38 -759.166649 0.0082 MDMin: 29 11:47:39 -759.166712 0.0082 MDMin: 30 11:47:39 -759.166765 0.0083 MDMin: 31 11:47:40 -759.166810 0.0081 MDMin: 32 11:47:41 -759.166847 0.0082 MDMin: 33 11:47:41 -759.166872 0.0076 MDMin: 34 11:47:42 -759.166857 0.0086 MDMin: 35 11:47:42 -759.166881 0.0072 MDMin: 36 11:47:43 -759.166915 0.0076 MDMin: 37 11:47:43 -759.166920 0.0077 MDMin: 38 11:47:44 -759.166925 0.0077 MDMin: 39 11:47:44 -759.166930 0.0077 MDMin: 40 11:47:45 -759.166936 0.0076 MDMin: 41 11:47:45 -759.166941 0.0075 MDMin: 42 11:47:46 -759.166946 0.0074 MDMin: 43 11:47:46 -759.166951 0.0074 MDMin: 44 11:47:47 -759.166956 0.0073 MDMin: 45 11:47:48 -759.166961 0.0072 MDMin: 46 11:47:48 -759.166966 0.0070 MDMin: 47 11:47:49 -759.166970 0.0069 MDMin: 48 11:47:49 -759.166975 0.0067 MDMin: 49 11:47:50 -759.166979 0.0066 MDMin: 50 11:47:50 -759.166983 0.0063 MDMin: 51 11:47:51 -759.166986 0.0062 MDMin: 52 11:47:51 -759.166989 0.0058 MDMin: 53 11:47:52 -759.166989 0.0060 MDMin: 54 11:47:52 -759.166979 0.0050 MDMin: 55 11:47:53 -759.166994 0.0055 MDMin: 56 11:47:53 -759.166997 0.0052 MDMin: 57 11:47:54 -759.166998 0.0051 MDMin: 58 11:47:55 -759.166999 0.0050 MDMin: 59 11:47:55 -759.167000 0.0049 MDMin: 60 11:47:56 -759.167001 0.0047 MDMin: 61 11:47:56 -759.167001 0.0047 MDMin: 62 11:47:57 -759.167002 0.0047 MDMin: 63 11:47:57 -759.167003 0.0046 MDMin: 64 11:47:58 -759.167004 0.0046 MDMin: 65 11:47:58 -759.167005 0.0046 MDMin: 66 11:47:59 -759.167006 0.0045 MDMin: 67 11:47:59 -759.167007 0.0046 MDMin: 68 11:48:00 -759.167009 0.0044 MDMin: 69 11:48:00 -759.167009 0.0045 MDMin: 70 11:48:01 -759.167011 0.0043 MDMin: 71 11:48:01 -759.167011 0.0044 MDMin: 72 11:48:02 -759.167009 0.0042 MDMin: 73 11:48:03 -759.167003 0.0045 MDMin: 74 11:48:03 -759.167012 0.0042 MDMin: 75 11:48:04 -759.167015 0.0042 MDMin: 76 11:48:04 -759.167015 0.0042 MDMin: 77 11:48:05 -759.167015 0.0042 MDMin: 78 11:48:05 -759.167016 0.0041 MDMin: 79 11:48:06 -759.167016 0.0041 MDMin: 80 11:48:06 -759.167016 0.0040 MDMin: 81 11:48:07 -759.167017 0.0040 MDMin: 82 11:48:07 -759.167017 0.0039 MDMin: 83 11:48:08 -759.167018 0.0039 MDMin: 84 11:48:08 -759.167018 0.0039 MDMin: 85 11:48:09 -759.167019 0.0038 MDMin: 86 11:48:10 -759.167019 0.0038 MDMin: 87 11:48:10 -759.167020 0.0037 MDMin: 88 11:48:11 -759.167020 0.0036 MDMin: 89 11:48:11 -759.167021 0.0036 MDMin: 90 11:48:12 -759.167021 0.0038 MDMin: 91 11:48:12 -759.167021 0.0039 MDMin: 92 11:48:13 -759.167019 0.0041 MDMin: 93 11:48:13 -759.167020 0.0041 MDMin: 94 11:48:14 -759.167023 0.0042 MDMin: 95 11:48:14 -759.167023 0.0042 MDMin: 96 11:48:15 -759.167024 0.0043 MDMin: 97 11:48:15 -759.167024 0.0043 MDMin: 98 11:48:16 -759.167024 0.0044 MDMin: 99 11:48:16 -759.167025 0.0044 MDMin: 100 11:48:17 -759.167025 0.0045 MDMin: 101 11:48:18 -759.167025 0.0045 MDMin: 102 11:48:18 -759.167025 0.0046 MDMin: 103 11:48:19 -759.167026 0.0047 MDMin: 104 11:48:19 -759.167026 0.0047 MDMin: 105 11:48:20 -759.167026 0.0048 MDMin: 106 11:48:20 -759.167027 0.0048 MDMin: 107 11:48:21 -759.167027 0.0049 MDMin: 108 11:48:21 -759.167027 0.0048 MDMin: 109 11:48:22 -759.167028 0.0049 MDMin: 110 11:48:22 -759.167027 0.0047 MDMin: 111 11:48:23 -759.167027 0.0048 MDMin: 112 11:48:23 -759.167029 0.0047 MDMin: 113 11:48:24 -759.167029 0.0046 MDMin: 114 11:48:25 -759.167029 0.0046 MDMin: 115 11:48:25 -759.167029 0.0045 MDMin: 116 11:48:26 -759.167029 0.0045 MDMin: 117 11:48:26 -759.167029 0.0044 MDMin: 118 11:48:27 -759.167030 0.0043 MDMin: 119 11:48:27 -759.167030 0.0042 MDMin: 120 11:48:28 -759.167030 0.0041 MDMin: 121 11:48:28 -759.167030 0.0040 MDMin: 122 11:48:29 -759.167030 0.0038 MDMin: 123 11:48:29 -759.167031 0.0037 MDMin: 124 11:48:30 -759.167031 0.0035 MDMin: 125 11:48:30 -759.167031 0.0033 MDMin: 126 11:48:31 -759.167031 0.0031 MDMin: 127 11:48:31 -759.167031 0.0029 MDMin: 128 11:48:32 -759.167031 0.0027 MDMin: 129 11:48:33 -759.167031 0.0025 MDMin: 130 11:48:33 -759.167032 0.0025 MDMin: 131 11:48:34 -759.167032 0.0025 MDMin: 132 11:48:34 -759.167032 0.0025 MDMin: 133 11:48:35 -759.167032 0.0025 MDMin: 134 11:48:35 -759.167032 0.0025 MDMin: 135 11:48:36 -759.167032 0.0025 MDMin: 136 11:48:36 -759.167032 0.0026 MDMin: 137 11:48:37 -759.167033 0.0026 MDMin: 138 11:48:37 -759.167033 0.0026 MDMin: 139 11:48:38 -759.167033 0.0026 MDMin: 140 11:48:38 -759.167033 0.0026 MDMin: 141 11:48:39 -759.167033 0.0026 MDMin: 142 11:48:39 -759.167033 0.0027 MDMin: 143 11:48:40 -759.167033 0.0027 MDMin: 144 11:48:41 -759.167033 0.0027 MDMin: 145 11:48:41 -759.167033 0.0027 MDMin: 146 11:48:42 -759.167033 0.0027 MDMin: 147 11:48:42 -759.167033 0.0027 MDMin: 148 11:48:43 -759.167032 0.0028 MDMin: 149 11:48:43 -759.167033 0.0028 MDMin: 150 11:48:44 -759.167033 0.0028 MDMin: 151 11:48:44 -759.167033 0.0028 MDMin: 152 11:48:45 -759.167033 0.0028 MDMin: 153 11:48:45 -759.167033 0.0028 MDMin: 154 11:48:46 -759.167033 0.0028 MDMin: 155 11:48:46 -759.167033 0.0028 MDMin: 156 11:48:47 -759.167033 0.0028 MDMin: 157 11:48:47 -759.167033 0.0028 MDMin: 158 11:48:48 -759.167033 0.0028 MDMin: 159 11:48:48 -759.167033 0.0028 MDMin: 160 11:48:49 -759.167033 0.0028 MDMin: 161 11:48:50 -759.167033 0.0028 MDMin: 162 11:48:50 -759.167033 0.0028 MDMin: 163 11:48:51 -759.167033 0.0027 MDMin: 164 11:48:51 -759.167033 0.0028 MDMin: 165 11:48:52 -759.167033 0.0030 MDMin: 166 11:48:52 -759.167033 0.0031 MDMin: 167 11:48:53 -759.167032 0.0032 MDMin: 168 11:48:53 -759.167033 0.0033 MDMin: 169 11:48:54 -759.167032 0.0034 MDMin: 170 11:48:54 -759.167033 0.0034 MDMin: 171 11:48:55 -759.167032 0.0035 MDMin: 172 11:48:55 -759.167032 0.0036 MDMin: 173 11:48:56 -759.167032 0.0037 MDMin: 174 11:48:56 -759.167032 0.0037 MDMin: 175 11:48:57 -759.167032 0.0038 MDMin: 176 11:48:58 -759.167032 0.0039 MDMin: 177 11:48:58 -759.167032 0.0041 MDMin: 178 11:48:59 -759.167032 0.0042 MDMin: 179 11:48:59 -759.167031 0.0043 MDMin: 180 11:49:00 -759.167031 0.0044 MDMin: 181 11:49:00 -759.167031 0.0045 MDMin: 182 11:49:01 -759.167031 0.0046 MDMin: 183 11:49:01 -759.167031 0.0047 MDMin: 184 11:49:02 -759.167031 0.0048 MDMin: 185 11:49:02 -759.167030 0.0049 MDMin: 186 11:49:03 -759.167031 0.0049 MDMin: 187 11:49:03 -759.167030 0.0049 MDMin: 188 11:49:04 -759.167030 0.0049 MDMin: 189 11:49:04 -759.167030 0.0050 MDMin: 190 11:49:05 -759.167030 0.0050 MDMin: 191 11:49:06 -759.167030 0.0050 MDMin: 192 11:49:06 -759.167030 0.0050 MDMin: 193 11:49:07 -759.167030 0.0050 MDMin: 194 11:49:07 -759.167029 0.0050 MDMin: 195 11:49:08 -759.167029 0.0050 MDMin: 196 11:49:08 -759.167029 0.0050 MDMin: 197 11:49:09 -759.167029 0.0050 MDMin: 198 11:49:09 -759.167029 0.0049 MDMin: 199 11:49:10 -759.167029 0.0049 MDMin: 200 11:49:10 -759.167028 0.0047 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 759.166850 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5566159307447833 Migration Energy: 0.006897946865819904 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.008344611104917021, 0.5660516748887972] [6, 0.007507353095320468, 0.559607748020369] [7, 0.006897946865819904, 0.5566159307447833] [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: [0.008344611104917021, 0.007507353095320468] Fitting Results: (array([0.00635727, 0.24841721]), 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: [0.007507353095320468, 0.006897946865819904] Fitting Results: (array([0.00586148, 0.35550936]), 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: [0.008344611104917021, 0.007507353095320468, 0.006897946865819904] Fitting Results: (array([0.00613501, 0.27950221]), array([9.53437008e-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: [0.5660516748887972, 0.559607748020369] Fitting Results: (array([0.5507562 , 1.91193435]), 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: [0.559607748020369, 0.5566159307447833] Fitting Results: (array([0.55152749, 1.74533668]), 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: [0.5660516748887972, 0.559607748020369, 0.5566159307447833] Fitting Results: (array([0.55110197, 1.86357704]), array([2.30735579e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.005861476428244142, 0.00027353239973044313] Vacancy Formation Energy: [0.5515274856146535, 0.0004255200779371693] 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" 0.005861476428244142 "source-unit" "eV" "source-std-uncert-value" 0.00027353239973044313 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 4.322974419593815 "source-unit" "angstrom" } "host-b" { "source-value" 4.322974419593815 "source-unit" "angstrom" } "host-c" { "source-value" 4.322974419593815 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } } { "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" 0.5515274856146535 "source-unit" "eV" "source-std-uncert-value" 0.0004255200779371693 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 4.322974419593815 "source-unit" "angstrom" } "host-b" { "source-value" 4.322974419593815 "source-unit" "angstrom" } "host-c" { "source-value" 4.322974419593815 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" -2.218190844387909 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.322974419593815 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.322974419593815 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.322974419593815 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Na" ] } } ]