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 Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Na__MO_636041334617_001 bcc [4.32297445089] 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 22:51:06 -275.435645 0.2007 MDMin: 1 22:51:07 -275.441339 0.1935 MDMin: 2 22:51:07 -275.456956 0.1728 MDMin: 3 22:51:08 -275.478650 0.1415 MDMin: 4 22:51:09 -275.501783 0.1050 MDMin: 5 22:51:10 -275.522845 0.0698 MDMin: 6 22:51:10 -275.540536 0.0479 MDMin: 7 22:51:11 -275.554999 0.0358 MDMin: 8 22:51:11 -275.566563 0.0277 MDMin: 9 22:51:12 -275.575477 0.0203 MDMin: 10 22:51:12 -275.581941 0.0150 MDMin: 11 22:51:13 -275.586259 0.0116 MDMin: 12 22:51:14 -275.588661 0.0098 MDMin: 13 22:51:15 -275.588182 0.0166 MDMin: 14 22:51:15 -275.588333 0.0157 MDMin: 15 22:51:16 -275.588727 0.0136 MDMin: 16 22:51:16 -275.589208 0.0123 MDMin: 17 22:51:17 -275.589596 0.0109 MDMin: 18 22:51:17 -275.589786 0.0097 MDMin: 19 22:51:18 -275.589859 0.0093 MDMin: 20 22:51:18 -275.589927 0.0093 MDMin: 21 22:51:19 -275.589994 0.0094 MDMin: 22 22:51:20 -275.590057 0.0094 MDMin: 23 22:51:20 -275.590116 0.0094 MDMin: 24 22:51:21 -275.590170 0.0094 MDMin: 25 22:51:22 -275.590219 0.0094 MDMin: 26 22:51:22 -275.590263 0.0094 MDMin: 27 22:51:23 -275.590302 0.0093 MDMin: 28 22:51:24 -275.590336 0.0093 MDMin: 29 22:51:24 -275.590365 0.0091 MDMin: 30 22:51:25 -275.590391 0.0090 MDMin: 31 22:51:26 -275.590412 0.0090 MDMin: 32 22:51:26 -275.590431 0.0086 MDMin: 33 22:51:27 -275.590447 0.0089 MDMin: 34 22:51:27 -275.590458 0.0082 MDMin: 35 22:51:28 -275.590459 0.0094 MDMin: 36 22:51:29 -275.590473 0.0080 MDMin: 37 22:51:29 -275.590477 0.0080 MDMin: 38 22:51:30 -275.590480 0.0080 MDMin: 39 22:51:30 -275.590483 0.0079 MDMin: 40 22:51:31 -275.590486 0.0078 MDMin: 41 22:51:31 -275.590489 0.0077 MDMin: 42 22:51:32 -275.590493 0.0076 MDMin: 43 22:51:32 -275.590496 0.0076 MDMin: 44 22:51:33 -275.590500 0.0073 MDMin: 45 22:51:33 -275.590503 0.0073 MDMin: 46 22:51:34 -275.590507 0.0070 MDMin: 47 22:51:34 -275.590511 0.0069 MDMin: 48 22:51:35 -275.590514 0.0065 MDMin: 49 22:51:36 -275.590517 0.0065 MDMin: 50 22:51:36 -275.590521 0.0060 MDMin: 51 22:51:37 -275.590524 0.0061 MDMin: 52 22:51:37 -275.590526 0.0053 MDMin: 53 22:51:38 -275.590527 0.0065 MDMin: 54 22:51:38 -275.590530 0.0050 MDMin: 55 22:51:39 -275.590531 0.0050 MDMin: 56 22:51:39 -275.590532 0.0049 MDMin: 57 22:51:40 -275.590533 0.0048 MDMin: 58 22:51:41 -275.590534 0.0046 MDMin: 59 22:51:41 -275.590535 0.0045 MDMin: 60 22:51:42 -275.590536 0.0043 MDMin: 61 22:51:42 -275.590537 0.0042 MDMin: 62 22:51:43 -275.590538 0.0041 MDMin: 63 22:51:43 -275.590540 0.0040 MDMin: 64 22:51:44 -275.590541 0.0041 MDMin: 65 22:51:44 -275.590542 0.0040 MDMin: 66 22:51:45 -275.590543 0.0040 MDMin: 67 22:51:46 -275.590545 0.0039 MDMin: 68 22:51:46 -275.590546 0.0040 MDMin: 69 22:51:47 -275.590547 0.0039 MDMin: 70 22:51:47 -275.590548 0.0042 MDMin: 71 22:51:48 -275.590549 0.0041 MDMin: 72 22:51:48 -275.590550 0.0042 MDMin: 73 22:51:49 -275.590550 0.0038 MDMin: 74 22:51:50 -275.590551 0.0038 MDMin: 75 22:51:50 -275.590551 0.0038 MDMin: 76 22:51:51 -275.590551 0.0038 MDMin: 77 22:51:52 -275.590552 0.0038 MDMin: 78 22:51:52 -275.590552 0.0037 MDMin: 79 22:51:53 -275.590553 0.0037 MDMin: 80 22:51:53 -275.590554 0.0037 MDMin: 81 22:51:54 -275.590554 0.0037 MDMin: 82 22:51:54 -275.590555 0.0037 MDMin: 83 22:51:55 -275.590555 0.0036 MDMin: 84 22:51:56 -275.590556 0.0036 MDMin: 85 22:51:56 -275.590557 0.0036 MDMin: 86 22:51:57 -275.590557 0.0035 MDMin: 87 22:51:57 -275.590558 0.0034 MDMin: 88 22:51:58 -275.590559 0.0034 MDMin: 89 22:51:58 -275.590559 0.0035 MDMin: 90 22:51:59 -275.590560 0.0037 MDMin: 91 22:52:00 -275.590561 0.0038 MDMin: 92 22:52:00 -275.590561 0.0040 MDMin: 93 22:52:01 -275.590562 0.0040 MDMin: 94 22:52:02 -275.590562 0.0041 MDMin: 95 22:52:02 -275.590562 0.0041 MDMin: 96 22:52:03 -275.590562 0.0042 MDMin: 97 22:52:03 -275.590563 0.0043 MDMin: 98 22:52:04 -275.590563 0.0043 MDMin: 99 22:52:05 -275.590563 0.0044 MDMin: 100 22:52:05 -275.590563 0.0045 MDMin: 101 22:52:06 -275.590564 0.0045 MDMin: 102 22:52:06 -275.590564 0.0046 MDMin: 103 22:52:07 -275.590564 0.0047 MDMin: 104 22:52:07 -275.590565 0.0048 MDMin: 105 22:52:08 -275.590565 0.0048 MDMin: 106 22:52:08 -275.590566 0.0049 MDMin: 107 22:52:09 -275.590566 0.0049 MDMin: 108 22:52:09 -275.590566 0.0049 MDMin: 109 22:52:10 -275.590567 0.0049 MDMin: 110 22:52:11 -275.590567 0.0049 MDMin: 111 22:52:11 -275.590568 0.0049 MDMin: 112 22:52:12 -275.590568 0.0048 MDMin: 113 22:52:12 -275.590569 0.0047 MDMin: 114 22:52:13 -275.590569 0.0046 MDMin: 115 22:52:14 -275.590569 0.0045 MDMin: 116 22:52:14 -275.590569 0.0045 MDMin: 117 22:52:14 -275.590569 0.0044 MDMin: 118 22:52:15 -275.590569 0.0043 MDMin: 119 22:52:16 -275.590569 0.0042 MDMin: 120 22:52:16 -275.590569 0.0042 MDMin: 121 22:52:17 -275.590569 0.0040 MDMin: 122 22:52:17 -275.590570 0.0039 MDMin: 123 22:52:18 -275.590570 0.0038 MDMin: 124 22:52:18 -275.590570 0.0037 MDMin: 125 22:52:19 -275.590570 0.0035 MDMin: 126 22:52:19 -275.590570 0.0033 MDMin: 127 22:52:20 -275.590571 0.0031 MDMin: 128 22:52:20 -275.590571 0.0030 MDMin: 129 22:52:21 -275.590571 0.0028 MDMin: 130 22:52:21 -275.590571 0.0025 MDMin: 131 22:52:22 -275.590571 0.0023 MDMin: 132 22:52:22 -275.590571 0.0023 MDMin: 133 22:52:23 -275.590572 0.0023 MDMin: 134 22:52:23 -275.590571 0.0023 MDMin: 135 22:52:24 -275.590571 0.0024 MDMin: 136 22:52:24 -275.590572 0.0024 MDMin: 137 22:52:25 -275.590572 0.0024 MDMin: 138 22:52:25 -275.590572 0.0024 MDMin: 139 22:52:26 -275.590572 0.0024 MDMin: 140 22:52:27 -275.590572 0.0024 MDMin: 141 22:52:27 -275.590572 0.0025 MDMin: 142 22:52:28 -275.590572 0.0025 MDMin: 143 22:52:28 -275.590572 0.0025 MDMin: 144 22:52:29 -275.590572 0.0025 MDMin: 145 22:52:29 -275.590572 0.0026 MDMin: 146 22:52:30 -275.590572 0.0026 MDMin: 147 22:52:30 -275.590572 0.0026 MDMin: 148 22:52:31 -275.590572 0.0026 MDMin: 149 22:52:32 -275.590572 0.0027 MDMin: 150 22:52:32 -275.590572 0.0027 MDMin: 151 22:52:33 -275.590572 0.0027 MDMin: 152 22:52:33 -275.590572 0.0028 MDMin: 153 22:52:34 -275.590572 0.0028 MDMin: 154 22:52:34 -275.590572 0.0028 MDMin: 155 22:52:35 -275.590571 0.0028 MDMin: 156 22:52:35 -275.590571 0.0028 MDMin: 157 22:52:36 -275.590571 0.0028 MDMin: 158 22:52:36 -275.590571 0.0028 MDMin: 159 22:52:37 -275.590571 0.0028 MDMin: 160 22:52:37 -275.590571 0.0028 MDMin: 161 22:52:38 -275.590571 0.0029 MDMin: 162 22:52:38 -275.590571 0.0030 MDMin: 163 22:52:39 -275.590571 0.0031 MDMin: 164 22:52:39 -275.590571 0.0032 MDMin: 165 22:52:40 -275.590571 0.0033 MDMin: 166 22:52:41 -275.590571 0.0035 MDMin: 167 22:52:41 -275.590571 0.0036 MDMin: 168 22:52:42 -275.590570 0.0037 MDMin: 169 22:52:42 -275.590570 0.0039 MDMin: 170 22:52:43 -275.590570 0.0040 MDMin: 171 22:52:43 -275.590570 0.0042 MDMin: 172 22:52:44 -275.590570 0.0043 MDMin: 173 22:52:44 -275.590569 0.0045 MDMin: 174 22:52:45 -275.590569 0.0046 MDMin: 175 22:52:45 -275.590569 0.0047 MDMin: 176 22:52:46 -275.590569 0.0047 MDMin: 177 22:52:47 -275.590569 0.0048 MDMin: 178 22:52:47 -275.590569 0.0048 MDMin: 179 22:52:48 -275.590569 0.0049 MDMin: 180 22:52:48 -275.590568 0.0050 MDMin: 181 22:52:49 -275.590568 0.0050 MDMin: 182 22:52:49 -275.590568 0.0051 MDMin: 183 22:52:50 -275.590568 0.0051 MDMin: 184 22:52:50 -275.590568 0.0051 MDMin: 185 22:52:51 -275.590568 0.0051 MDMin: 186 22:52:51 -275.590567 0.0051 MDMin: 187 22:52:52 -275.590567 0.0051 MDMin: 188 22:52:53 -275.590567 0.0051 MDMin: 189 22:52:53 -275.590566 0.0051 MDMin: 190 22:52:53 -275.590566 0.0050 MDMin: 191 22:52:54 -275.590566 0.0050 MDMin: 192 22:52:54 -275.590566 0.0049 MDMin: 193 22:52:55 -275.590566 0.0049 MDMin: 194 22:52:56 -275.590566 0.0048 MDMin: 195 22:52:56 -275.590566 0.0048 MDMin: 196 22:52:56 -275.590565 0.0047 MDMin: 197 22:52:57 -275.590565 0.0046 MDMin: 198 22:52:58 -275.590565 0.0045 MDMin: 199 22:52:58 -275.590565 0.0044 [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: 0.565972263796 Migration Energy: 0.00842407508208 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:53:08 -477.297647 0.2004 MDMin: 1 22:53:10 -477.303347 0.1932 MDMin: 2 22:53:11 -477.318981 0.1724 MDMin: 3 22:53:11 -477.340696 0.1412 MDMin: 4 22:53:12 -477.363848 0.1046 MDMin: 5 22:53:13 -477.384930 0.0695 MDMin: 6 22:53:14 -477.402636 0.0486 MDMin: 7 22:53:15 -477.417101 0.0355 MDMin: 8 22:53:16 -477.428658 0.0273 MDMin: 9 22:53:16 -477.437546 0.0199 MDMin: 10 22:53:17 -477.443986 0.0147 MDMin: 11 22:53:18 -477.448338 0.0113 MDMin: 12 22:53:19 -477.450888 0.0092 MDMin: 13 22:53:19 -477.451022 0.0119 MDMin: 14 22:53:20 -477.451124 0.0117 MDMin: 15 22:53:21 -477.451392 0.0112 MDMin: 16 22:53:22 -477.451724 0.0103 MDMin: 17 22:53:23 -477.452001 0.0093 MDMin: 18 22:53:23 -477.452165 0.0085 MDMin: 19 22:53:24 -477.452269 0.0084 MDMin: 20 22:53:25 -477.452372 0.0085 MDMin: 21 22:53:26 -477.452473 0.0085 MDMin: 22 22:53:27 -477.452570 0.0086 MDMin: 23 22:53:28 -477.452660 0.0086 MDMin: 24 22:53:29 -477.452744 0.0086 MDMin: 25 22:53:30 -477.452820 0.0086 MDMin: 26 22:53:30 -477.452887 0.0086 MDMin: 27 22:53:31 -477.452945 0.0086 MDMin: 28 22:53:32 -477.452995 0.0086 MDMin: 29 22:53:33 -477.453037 0.0085 MDMin: 30 22:53:34 -477.453070 0.0085 MDMin: 31 22:53:34 -477.453097 0.0084 MDMin: 32 22:53:35 -477.453118 0.0083 MDMin: 33 22:53:36 -477.453125 0.0084 MDMin: 34 22:53:37 -477.453104 0.0081 MDMin: 35 22:53:38 -477.453146 0.0080 MDMin: 36 22:53:38 -477.453149 0.0080 MDMin: 37 22:53:39 -477.453152 0.0080 MDMin: 38 22:53:40 -477.453155 0.0079 MDMin: 39 22:53:41 -477.453158 0.0078 MDMin: 40 22:53:41 -477.453161 0.0077 MDMin: 41 22:53:43 -477.453163 0.0077 MDMin: 42 22:53:43 -477.453166 0.0075 MDMin: 43 22:53:44 -477.453168 0.0074 MDMin: 44 22:53:45 -477.453170 0.0073 MDMin: 45 22:53:46 -477.453172 0.0072 MDMin: 46 22:53:47 -477.453174 0.0070 MDMin: 47 22:53:48 -477.453176 0.0069 MDMin: 48 22:53:49 -477.453178 0.0066 MDMin: 49 22:53:49 -477.453179 0.0065 MDMin: 50 22:53:50 -477.453180 0.0061 MDMin: 51 22:53:51 -477.453181 0.0061 MDMin: 52 22:53:52 -477.453180 0.0055 MDMin: 53 22:53:53 -477.453182 0.0056 MDMin: 54 22:53:54 -477.453182 0.0056 MDMin: 55 22:53:55 -477.453182 0.0055 MDMin: 56 22:53:56 -477.453183 0.0054 MDMin: 57 22:53:57 -477.453183 0.0052 MDMin: 58 22:53:58 -477.453183 0.0051 MDMin: 59 22:53:59 -477.453184 0.0049 MDMin: 60 22:54:00 -477.453184 0.0048 MDMin: 61 22:54:00 -477.453185 0.0047 MDMin: 62 22:54:01 -477.453185 0.0046 MDMin: 63 22:54:02 -477.453185 0.0045 MDMin: 64 22:54:03 -477.453186 0.0045 MDMin: 65 22:54:04 -477.453186 0.0044 MDMin: 66 22:54:05 -477.453187 0.0044 MDMin: 67 22:54:06 -477.453187 0.0044 MDMin: 68 22:54:07 -477.453187 0.0043 MDMin: 69 22:54:08 -477.453188 0.0043 MDMin: 70 22:54:09 -477.453188 0.0043 MDMin: 71 22:54:10 -477.453187 0.0043 MDMin: 72 22:54:10 -477.453189 0.0042 MDMin: 73 22:54:11 -477.453189 0.0042 MDMin: 74 22:54:12 -477.453189 0.0041 MDMin: 75 22:54:13 -477.453189 0.0041 MDMin: 76 22:54:14 -477.453190 0.0041 MDMin: 77 22:54:14 -477.453190 0.0040 MDMin: 78 22:54:15 -477.453190 0.0040 MDMin: 79 22:54:16 -477.453190 0.0040 MDMin: 80 22:54:17 -477.453190 0.0039 MDMin: 81 22:54:18 -477.453190 0.0039 MDMin: 82 22:54:19 -477.453191 0.0039 MDMin: 83 22:54:20 -477.453191 0.0038 MDMin: 84 22:54:21 -477.453192 0.0038 MDMin: 85 22:54:21 -477.453192 0.0037 MDMin: 86 22:54:22 -477.453192 0.0037 MDMin: 87 22:54:23 -477.453193 0.0036 MDMin: 88 22:54:24 -477.453193 0.0036 MDMin: 89 22:54:25 -477.453193 0.0035 MDMin: 90 22:54:26 -477.453194 0.0037 MDMin: 91 22:54:27 -477.453194 0.0037 MDMin: 92 22:54:28 -477.453194 0.0038 MDMin: 93 22:54:28 -477.453194 0.0039 MDMin: 94 22:54:29 -477.453194 0.0039 MDMin: 95 22:54:30 -477.453195 0.0040 MDMin: 96 22:54:31 -477.453195 0.0041 MDMin: 97 22:54:32 -477.453195 0.0041 MDMin: 98 22:54:33 -477.453195 0.0042 MDMin: 99 22:54:34 -477.453195 0.0043 MDMin: 100 22:54:34 -477.453195 0.0044 MDMin: 101 22:54:35 -477.453196 0.0045 MDMin: 102 22:54:36 -477.453196 0.0045 MDMin: 103 22:54:37 -477.453196 0.0046 MDMin: 104 22:54:38 -477.453197 0.0047 MDMin: 105 22:54:39 -477.453197 0.0048 MDMin: 106 22:54:40 -477.453197 0.0048 MDMin: 107 22:54:40 -477.453197 0.0048 MDMin: 108 22:54:41 -477.453198 0.0049 MDMin: 109 22:54:42 -477.453198 0.0049 MDMin: 110 22:54:43 -477.453198 0.0049 MDMin: 111 22:54:44 -477.453198 0.0048 MDMin: 112 22:54:45 -477.453198 0.0048 MDMin: 113 22:54:45 -477.453199 0.0048 MDMin: 114 22:54:46 -477.453199 0.0048 MDMin: 115 22:54:47 -477.453199 0.0048 MDMin: 116 22:54:48 -477.453199 0.0047 MDMin: 117 22:54:49 -477.453199 0.0047 MDMin: 118 22:54:50 -477.453199 0.0046 MDMin: 119 22:54:50 -477.453199 0.0045 MDMin: 120 22:54:51 -477.453199 0.0044 MDMin: 121 22:54:52 -477.453200 0.0043 MDMin: 122 22:54:53 -477.453200 0.0041 MDMin: 123 22:54:54 -477.453200 0.0040 MDMin: 124 22:54:55 -477.453200 0.0038 MDMin: 125 22:54:55 -477.453201 0.0036 MDMin: 126 22:54:56 -477.453201 0.0034 MDMin: 127 22:54:57 -477.453201 0.0032 MDMin: 128 22:54:58 -477.453201 0.0031 MDMin: 129 22:54:59 -477.453201 0.0029 MDMin: 130 22:55:00 -477.453201 0.0029 MDMin: 131 22:55:01 -477.453201 0.0028 MDMin: 132 22:55:01 -477.453201 0.0027 MDMin: 133 22:55:02 -477.453202 0.0026 MDMin: 134 22:55:03 -477.453202 0.0024 MDMin: 135 22:55:04 -477.453202 0.0024 MDMin: 136 22:55:05 -477.453202 0.0024 MDMin: 137 22:55:06 -477.453202 0.0025 MDMin: 138 22:55:07 -477.453202 0.0025 MDMin: 139 22:55:08 -477.453202 0.0025 MDMin: 140 22:55:08 -477.453202 0.0025 MDMin: 141 22:55:09 -477.453202 0.0025 MDMin: 142 22:55:10 -477.453202 0.0026 MDMin: 143 22:55:11 -477.453202 0.0026 MDMin: 144 22:55:12 -477.453202 0.0026 MDMin: 145 22:55:12 -477.453203 0.0026 MDMin: 146 22:55:13 -477.453202 0.0027 MDMin: 147 22:55:14 -477.453203 0.0027 MDMin: 148 22:55:15 -477.453203 0.0027 MDMin: 149 22:55:15 -477.453203 0.0027 MDMin: 150 22:55:16 -477.453203 0.0027 MDMin: 151 22:55:17 -477.453203 0.0027 MDMin: 152 22:55:18 -477.453203 0.0027 MDMin: 153 22:55:19 -477.453203 0.0027 MDMin: 154 22:55:20 -477.453203 0.0028 MDMin: 155 22:55:21 -477.453203 0.0028 MDMin: 156 22:55:22 -477.453203 0.0028 MDMin: 157 22:55:22 -477.453203 0.0028 MDMin: 158 22:55:23 -477.453203 0.0028 MDMin: 159 22:55:24 -477.453203 0.0028 MDMin: 160 22:55:25 -477.453203 0.0028 MDMin: 161 22:55:26 -477.453202 0.0028 MDMin: 162 22:55:26 -477.453202 0.0028 MDMin: 163 22:55:27 -477.453202 0.0028 MDMin: 164 22:55:28 -477.453202 0.0028 MDMin: 165 22:55:29 -477.453202 0.0028 MDMin: 166 22:55:30 -477.453202 0.0030 MDMin: 167 22:55:30 -477.453202 0.0031 MDMin: 168 22:55:31 -477.453202 0.0032 MDMin: 169 22:55:32 -477.453202 0.0033 MDMin: 170 22:55:33 -477.453202 0.0034 MDMin: 171 22:55:34 -477.453202 0.0035 MDMin: 172 22:55:35 -477.453202 0.0035 MDMin: 173 22:55:35 -477.453202 0.0036 MDMin: 174 22:55:36 -477.453201 0.0037 MDMin: 175 22:55:37 -477.453201 0.0038 MDMin: 176 22:55:38 -477.453201 0.0039 MDMin: 177 22:55:39 -477.453201 0.0040 MDMin: 178 22:55:40 -477.453201 0.0041 MDMin: 179 22:55:40 -477.453201 0.0042 MDMin: 180 22:55:41 -477.453201 0.0043 MDMin: 181 22:55:42 -477.453201 0.0044 MDMin: 182 22:55:43 -477.453200 0.0046 MDMin: 183 22:55:44 -477.453200 0.0047 MDMin: 184 22:55:44 -477.453200 0.0048 MDMin: 185 22:55:45 -477.453200 0.0049 MDMin: 186 22:55:46 -477.453200 0.0050 MDMin: 187 22:55:47 -477.453200 0.0050 MDMin: 188 22:55:48 -477.453199 0.0050 MDMin: 189 22:55:48 -477.453199 0.0050 MDMin: 190 22:55:49 -477.453199 0.0050 MDMin: 191 22:55:50 -477.453199 0.0051 MDMin: 192 22:55:51 -477.453199 0.0051 MDMin: 193 22:55:52 -477.453199 0.0051 MDMin: 194 22:55:53 -477.453199 0.0051 MDMin: 195 22:55:54 -477.453199 0.0051 MDMin: 196 22:55:54 -477.453198 0.0051 MDMin: 197 22:55:55 -477.453198 0.0050 MDMin: 198 22:55:56 -477.453198 0.0050 MDMin: 199 22:55:57 -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: 0.559523837279 Migration Energy: 0.00759129149515 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:56:12 -759.010502 0.2004 MDMin: 1 22:56:14 -759.016201 0.1932 MDMin: 2 22:56:15 -759.031831 0.1724 MDMin: 3 22:56:16 -759.053544 0.1411 MDMin: 4 22:56:17 -759.076699 0.1046 MDMin: 5 22:56:18 -759.097786 0.0692 MDMin: 6 22:56:19 -759.115507 0.0488 MDMin: 7 22:56:21 -759.130015 0.0356 MDMin: 8 22:56:22 -759.141630 0.0274 MDMin: 9 22:56:23 -759.150557 0.0200 MDMin: 10 22:56:24 -759.157071 0.0148 MDMin: 11 22:56:25 -759.161486 0.0113 MDMin: 12 22:56:27 -759.164176 0.0091 MDMin: 13 22:56:28 -759.164645 0.0134 MDMin: 14 22:56:29 -759.164735 0.0128 MDMin: 15 22:56:30 -759.164970 0.0110 MDMin: 16 22:56:31 -759.165267 0.0095 MDMin: 17 22:56:33 -759.165527 0.0088 MDMin: 18 22:56:34 -759.165690 0.0083 MDMin: 19 22:56:35 -759.165798 0.0082 MDMin: 20 22:56:36 -759.165907 0.0082 MDMin: 21 22:56:37 -759.166017 0.0083 MDMin: 22 22:56:39 -759.166125 0.0083 MDMin: 23 22:56:40 -759.166230 0.0083 MDMin: 24 22:56:41 -759.166329 0.0083 MDMin: 25 22:56:42 -759.166422 0.0083 MDMin: 26 22:56:44 -759.166508 0.0083 MDMin: 27 22:56:45 -759.166585 0.0082 MDMin: 28 22:56:47 -759.166656 0.0082 MDMin: 29 22:56:48 -759.166716 0.0083 MDMin: 30 22:56:50 -759.166769 0.0083 MDMin: 31 22:56:51 -759.166813 0.0081 MDMin: 32 22:56:52 -759.166851 0.0082 MDMin: 33 22:56:53 -759.166879 0.0076 MDMin: 34 22:56:54 -759.166888 0.0087 MDMin: 35 22:56:56 -759.166900 0.0070 MDMin: 36 22:56:57 -759.166918 0.0075 MDMin: 37 22:56:58 -759.166923 0.0077 MDMin: 38 22:57:00 -759.166928 0.0077 MDMin: 39 22:57:01 -759.166933 0.0076 MDMin: 40 22:57:02 -759.166938 0.0076 MDMin: 41 22:57:03 -759.166943 0.0075 MDMin: 42 22:57:04 -759.166947 0.0074 MDMin: 43 22:57:06 -759.166953 0.0074 MDMin: 44 22:57:07 -759.166957 0.0073 MDMin: 45 22:57:08 -759.166962 0.0072 MDMin: 46 22:57:10 -759.166966 0.0070 MDMin: 47 22:57:11 -759.166971 0.0069 MDMin: 48 22:57:12 -759.166975 0.0067 MDMin: 49 22:57:13 -759.166979 0.0066 MDMin: 50 22:57:15 -759.166983 0.0064 MDMin: 51 22:57:16 -759.166986 0.0062 MDMin: 52 22:57:18 -759.166989 0.0058 MDMin: 53 22:57:19 -759.166990 0.0059 MDMin: 54 22:57:20 -759.166981 0.0049 MDMin: 55 22:57:22 -759.166990 0.0056 MDMin: 56 22:57:23 -759.166998 0.0052 MDMin: 57 22:57:24 -759.166998 0.0051 MDMin: 58 22:57:25 -759.166999 0.0050 MDMin: 59 22:57:27 -759.167000 0.0049 MDMin: 60 22:57:28 -759.167001 0.0048 MDMin: 61 22:57:29 -759.167001 0.0047 MDMin: 62 22:57:30 -759.167002 0.0047 MDMin: 63 22:57:32 -759.167003 0.0046 MDMin: 64 22:57:33 -759.167004 0.0046 MDMin: 65 22:57:34 -759.167005 0.0046 MDMin: 66 22:57:35 -759.167006 0.0045 MDMin: 67 22:57:37 -759.167007 0.0046 MDMin: 68 22:57:38 -759.167008 0.0045 MDMin: 69 22:57:40 -759.167009 0.0045 MDMin: 70 22:57:41 -759.167010 0.0043 MDMin: 71 22:57:42 -759.167011 0.0045 MDMin: 72 22:57:44 -759.167011 0.0042 MDMin: 73 22:57:45 -759.167009 0.0050 MDMin: 74 22:57:46 -759.167004 0.0044 MDMin: 75 22:57:48 -759.167013 0.0045 MDMin: 76 22:57:49 -759.167015 0.0042 MDMin: 77 22:57:50 -759.167015 0.0042 MDMin: 78 22:57:51 -759.167016 0.0041 MDMin: 79 22:57:52 -759.167016 0.0041 MDMin: 80 22:57:54 -759.167016 0.0040 MDMin: 81 22:57:55 -759.167017 0.0040 MDMin: 82 22:57:56 -759.167017 0.0040 MDMin: 83 22:57:57 -759.167018 0.0039 MDMin: 84 22:57:59 -759.167018 0.0039 MDMin: 85 22:58:00 -759.167019 0.0038 MDMin: 86 22:58:02 -759.167019 0.0038 MDMin: 87 22:58:03 -759.167020 0.0037 MDMin: 88 22:58:04 -759.167020 0.0036 MDMin: 89 22:58:06 -759.167021 0.0036 MDMin: 90 22:58:07 -759.167021 0.0037 MDMin: 91 22:58:08 -759.167021 0.0039 MDMin: 92 22:58:09 -759.167019 0.0040 MDMin: 93 22:58:10 -759.167016 0.0042 MDMin: 94 22:58:12 -759.167022 0.0042 MDMin: 95 22:58:13 -759.167024 0.0042 MDMin: 96 22:58:14 -759.167024 0.0043 MDMin: 97 22:58:15 -759.167024 0.0043 MDMin: 98 22:58:16 -759.167024 0.0044 MDMin: 99 22:58:17 -759.167025 0.0044 MDMin: 100 22:58:18 -759.167025 0.0045 MDMin: 101 22:58:19 -759.167025 0.0045 MDMin: 102 22:58:21 -759.167026 0.0046 MDMin: 103 22:58:22 -759.167026 0.0047 MDMin: 104 22:58:23 -759.167026 0.0047 MDMin: 105 22:58:25 -759.167026 0.0048 MDMin: 106 22:58:26 -759.167027 0.0048 MDMin: 107 22:58:27 -759.167027 0.0049 MDMin: 108 22:58:28 -759.167027 0.0048 MDMin: 109 22:58:30 -759.167027 0.0049 MDMin: 110 22:58:31 -759.167027 0.0047 MDMin: 111 22:58:33 -759.167027 0.0048 MDMin: 112 22:58:34 -759.167029 0.0047 MDMin: 113 22:58:35 -759.167029 0.0047 MDMin: 114 22:58:37 -759.167029 0.0046 MDMin: 115 22:58:38 -759.167029 0.0046 MDMin: 116 22:58:39 -759.167029 0.0045 MDMin: 117 22:58:40 -759.167029 0.0044 MDMin: 118 22:58:42 -759.167030 0.0043 MDMin: 119 22:58:43 -759.167030 0.0042 MDMin: 120 22:58:44 -759.167030 0.0041 MDMin: 121 22:58:45 -759.167030 0.0040 MDMin: 122 22:58:47 -759.167030 0.0039 MDMin: 123 22:58:48 -759.167030 0.0037 MDMin: 124 22:58:49 -759.167031 0.0035 MDMin: 125 22:58:50 -759.167031 0.0033 MDMin: 126 22:58:52 -759.167031 0.0031 MDMin: 127 22:58:53 -759.167031 0.0030 MDMin: 128 22:58:54 -759.167030 0.0027 MDMin: 129 22:58:55 -759.167031 0.0026 MDMin: 130 22:58:56 -759.167032 0.0025 MDMin: 131 22:58:57 -759.167032 0.0025 MDMin: 132 22:58:59 -759.167032 0.0025 MDMin: 133 22:59:00 -759.167032 0.0025 MDMin: 134 22:59:01 -759.167032 0.0025 MDMin: 135 22:59:03 -759.167032 0.0025 MDMin: 136 22:59:04 -759.167032 0.0025 MDMin: 137 22:59:05 -759.167032 0.0026 MDMin: 138 22:59:06 -759.167033 0.0026 MDMin: 139 22:59:08 -759.167033 0.0026 MDMin: 140 22:59:09 -759.167033 0.0026 MDMin: 141 22:59:10 -759.167033 0.0026 MDMin: 142 22:59:12 -759.167033 0.0027 MDMin: 143 22:59:13 -759.167033 0.0027 MDMin: 144 22:59:14 -759.167033 0.0027 MDMin: 145 22:59:16 -759.167033 0.0027 MDMin: 146 22:59:17 -759.167033 0.0027 MDMin: 147 22:59:18 -759.167033 0.0027 MDMin: 148 22:59:20 -759.167032 0.0028 MDMin: 149 22:59:21 -759.167032 0.0028 MDMin: 150 22:59:22 -759.167033 0.0028 MDMin: 151 22:59:23 -759.167033 0.0028 MDMin: 152 22:59:24 -759.167033 0.0028 MDMin: 153 22:59:26 -759.167033 0.0028 MDMin: 154 22:59:27 -759.167033 0.0028 MDMin: 155 22:59:28 -759.167033 0.0028 MDMin: 156 22:59:29 -759.167033 0.0028 MDMin: 157 22:59:31 -759.167033 0.0028 MDMin: 158 22:59:32 -759.167033 0.0028 MDMin: 159 22:59:33 -759.167033 0.0028 MDMin: 160 22:59:34 -759.167033 0.0028 MDMin: 161 22:59:36 -759.167033 0.0028 MDMin: 162 22:59:37 -759.167033 0.0028 MDMin: 163 22:59:38 -759.167033 0.0027 MDMin: 164 22:59:39 -759.167033 0.0028 MDMin: 165 22:59:41 -759.167033 0.0029 MDMin: 166 22:59:42 -759.167032 0.0030 MDMin: 167 22:59:43 -759.167032 0.0032 MDMin: 168 22:59:44 -759.167032 0.0032 MDMin: 169 22:59:45 -759.167033 0.0033 MDMin: 170 22:59:47 -759.167032 0.0034 MDMin: 171 22:59:48 -759.167032 0.0035 MDMin: 172 22:59:49 -759.167032 0.0035 MDMin: 173 22:59:50 -759.167032 0.0036 MDMin: 174 22:59:52 -759.167032 0.0037 MDMin: 175 22:59:53 -759.167032 0.0038 MDMin: 176 22:59:54 -759.167032 0.0039 MDMin: 177 22:59:55 -759.167032 0.0040 MDMin: 178 22:59:56 -759.167032 0.0041 MDMin: 179 22:59:58 -759.167031 0.0042 MDMin: 180 22:59:59 -759.167031 0.0044 MDMin: 181 23:00:00 -759.167031 0.0045 MDMin: 182 23:00:01 -759.167031 0.0046 MDMin: 183 23:00:02 -759.167031 0.0047 MDMin: 184 23:00:03 -759.167031 0.0048 MDMin: 185 23:00:05 -759.167031 0.0048 MDMin: 186 23:00:06 -759.167031 0.0049 MDMin: 187 23:00:07 -759.167030 0.0049 MDMin: 188 23:00:08 -759.167030 0.0049 MDMin: 189 23:00:09 -759.167030 0.0049 MDMin: 190 23:00:11 -759.167030 0.0050 MDMin: 191 23:00:12 -759.167030 0.0050 MDMin: 192 23:00:13 -759.167030 0.0050 MDMin: 193 23:00:15 -759.167030 0.0050 MDMin: 194 23:00:16 -759.167029 0.0050 MDMin: 195 23:00:17 -759.167029 0.0050 MDMin: 196 23:00:18 -759.167029 0.0050 MDMin: 197 23:00:19 -759.167029 0.0050 MDMin: 198 23:00:20 -759.167029 0.0049 MDMin: 199 23:00:21 -759.167028 0.0049 [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: 0.556490959576 Migration Energy: 0.00702295212272 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.008424075082075433, 0.5659722637963682] [6, 0.007591291495145924, 0.5595238372790732] [7, 0.007022952122724746, 0.5564909595755125] [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: [0.008424075082075433, 0.007591291495145924] Fitting Results: (array([0.00644736, 0.24708964]), 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: [0.007591291495145924, 0.007022952122724746] Fitting Results: (array([0.00605633, 0.33155218]), 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: [0.008424075082075433, 0.007591291495145924, 0.007022952122724746] Fitting Results: (array([0.00627206, 0.27160607]), array([5.93068841e-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: [0.5659722637963682, 0.5595238372790732] Fitting Results: (array([0.55066611, 1.91326941]), 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: [0.5595238372790732, 0.5564909595755125] Fitting Results: (array([0.55133268, 1.7692901 ]), 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: [0.5659722637963682, 0.5595238372790732, 0.5564909595755125] Fitting Results: (array([0.55096493, 1.8714774 ]), array([1.72336341e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.006056327678291879, 0.0002788853980408061] Vacancy Formation Energy: [0.5513326793867797, 0.0003884097909225336] FIRE Uncertainty: 0.000124992086626 [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" 0.006056327678291879 "source-unit" "eV" "source-std-uncert-value" 0.0002788853980408061 } "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" 4.32297445089 "source-unit" "angstrom" } "host-b" { "source-value" 4.32297445089 "source-unit" "angstrom" } "host-c" { "source-value" 4.32297445089 "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" 0.5513326793867797 "source-unit" "eV" "source-std-uncert-value" 0.0003884097909225336 } "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" 4.32297445089 "source-unit" "angstrom" } "host-b" { "source-value" 4.32297445089 "source-unit" "angstrom" } "host-c" { "source-value" 4.32297445089 "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" -2.218190844387904 "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" 4.32297445089 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.32297445089 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.32297445089 "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" ] } } ]