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: Cu EAM_Dynamo_AcklandTichyVitek_1987v2_Cu__MO_762798677854_000 fcc [3.615000367164612] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 11:46:07 -894.664082 0.7884 MDMin: 1 11:46:07 -894.723128 0.6701 MDMin: 2 11:46:08 -894.841663 0.3769 MDMin: 3 11:46:08 -894.923203 0.1160 MDMin: 4 11:46:09 -894.955618 0.1075 MDMin: 5 11:46:09 -894.963969 0.1714 MDMin: 6 11:46:10 -894.965843 0.0544 MDMin: 7 11:46:10 -894.968486 0.0463 MDMin: 8 11:46:11 -894.970859 0.0405 MDMin: 9 11:46:11 -894.972926 0.0763 MDMin: 10 11:46:11 -894.974216 0.0477 MDMin: 11 11:46:12 -894.975026 0.0220 MDMin: 12 11:46:12 -894.975989 0.0197 MDMin: 13 11:46:12 -894.977098 0.0286 MDMin: 14 11:46:13 -894.978199 0.0508 MDMin: 15 11:46:13 -894.978798 0.0506 MDMin: 16 11:46:14 -894.979108 0.0189 MDMin: 17 11:46:15 -894.979556 0.0177 MDMin: 18 11:46:15 -894.980106 0.0190 MDMin: 19 11:46:15 -894.980671 0.0378 MDMin: 20 11:46:15 -894.980942 0.0198 MDMin: 21 11:46:16 -894.981105 0.0107 MDMin: 22 11:46:16 -894.981360 0.0115 MDMin: 23 11:46:17 -894.981696 0.0105 MDMin: 24 11:46:19 -894.982099 0.0103 MDMin: 25 11:46:20 -894.982414 0.0261 MDMin: 26 11:46:20 -894.982503 0.0086 MDMin: 27 11:46:21 -894.982617 0.0075 MDMin: 28 11:46:22 -894.982769 0.0082 MDMin: 29 11:46:23 -894.982926 0.0076 MDMin: 30 11:46:24 -894.983087 0.0140 MDMin: 31 11:46:24 -894.983135 0.0072 MDMin: 32 11:46:25 -894.983180 0.0057 MDMin: 33 11:46:26 -894.983247 0.0065 MDMin: 34 11:46:27 -894.983321 0.0060 MDMin: 35 11:46:28 -894.983407 0.0101 MDMin: 36 11:46:29 -894.983438 0.0091 MDMin: 37 11:46:29 -894.983454 0.0046 MDMin: 38 11:46:30 -894.983486 0.0054 MDMin: 39 11:46:31 -894.983521 0.0050 MDMin: 40 11:46:32 -894.983570 0.0062 MDMin: 41 11:46:32 -894.983597 0.0097 MDMin: 42 11:46:33 -894.983606 0.0043 MDMin: 43 11:46:33 -894.983627 0.0035 MDMin: 44 11:46:33 -894.983644 0.0047 MDMin: 45 11:46:33 -894.983665 0.0055 MDMin: 46 11:46:33 -894.983675 0.0039 MDMin: 47 11:46:33 -894.983683 0.0038 MDMin: 48 11:46:33 -894.983694 0.0040 MDMin: 49 11:46:34 -894.983707 0.0040 MDMin: 50 11:46:34 -894.983720 0.0039 MDMin: 51 11:46:34 -894.983727 0.0034 MDMin: 52 11:46:35 -894.983733 0.0036 MDMin: 53 11:46:37 -894.983739 0.0035 MDMin: 54 11:46:37 -894.983748 0.0037 MDMin: 55 11:46:38 -894.983756 0.0037 MDMin: 56 11:46:39 -894.983762 0.0033 MDMin: 57 11:46:40 -894.983765 0.0031 MDMin: 58 11:46:41 -894.983769 0.0033 MDMin: 59 11:46:42 -894.983774 0.0034 MDMin: 60 11:46:43 -894.983779 0.0035 MDMin: 61 11:46:44 -894.983784 0.0031 MDMin: 62 11:46:45 -894.983785 0.0028 MDMin: 63 11:46:46 -894.983788 0.0031 MDMin: 64 11:46:46 -894.983790 0.0031 MDMin: 65 11:46:47 -894.983793 0.0031 MDMin: 66 11:46:47 -894.983795 0.0029 MDMin: 67 11:46:48 -894.983798 0.0023 MDMin: 68 11:46:49 -894.983798 0.0032 MDMin: 69 11:46:49 -894.983801 0.0026 MDMin: 70 11:46:50 -894.983802 0.0029 MDMin: 71 11:46:50 -894.983804 0.0027 MDMin: 72 11:46:51 -894.983805 0.0029 MDMin: 73 11:46:51 -894.983807 0.0027 MDMin: 74 11:46:52 -894.983808 0.0028 MDMin: 75 11:46:53 -894.983809 0.0027 MDMin: 76 11:46:53 -894.983810 0.0027 MDMin: 77 11:46:54 -894.983811 0.0026 MDMin: 78 11:46:55 -894.983812 0.0027 MDMin: 79 11:46:55 -894.983813 0.0026 MDMin: 80 11:46:56 -894.983814 0.0020 MDMin: 81 11:46:57 -894.983814 0.0031 MDMin: 82 11:46:57 -894.983816 0.0022 MDMin: 83 11:46:58 -894.983816 0.0030 MDMin: 84 11:46:58 -894.983817 0.0022 MDMin: 85 11:46:59 -894.983818 0.0029 MDMin: 86 11:46:59 -894.983819 0.0021 MDMin: 87 11:47:00 -894.983819 0.0026 MDMin: 88 11:47:01 -894.983820 0.0022 MDMin: 89 11:47:02 -894.983820 0.0025 MDMin: 90 11:47:03 -894.983820 0.0022 MDMin: 91 11:47:04 -894.983821 0.0025 MDMin: 92 11:47:04 -894.983821 0.0022 MDMin: 93 11:47:05 -894.983821 0.0024 MDMin: 94 11:47:05 -894.983821 0.0023 MDMin: 95 11:47:06 -894.983822 0.0024 MDMin: 96 11:47:07 -894.983822 0.0023 MDMin: 97 11:47:08 -894.983822 0.0019 MDMin: 98 11:47:08 -894.983822 0.0028 MDMin: 99 11:47:09 -894.983823 0.0024 MDMin: 100 11:47:10 -894.983823 0.0025 MDMin: 101 11:47:11 -894.983823 0.0023 MDMin: 102 11:47:11 -894.983824 0.0025 MDMin: 103 11:47:12 -894.983824 0.0023 MDMin: 104 11:47:13 -894.983824 0.0025 MDMin: 105 11:47:13 -894.983824 0.0022 MDMin: 106 11:47:14 -894.983825 0.0025 MDMin: 107 11:47:15 -894.983825 0.0019 MDMin: 108 11:47:15 -894.983825 0.0025 MDMin: 109 11:47:16 -894.983825 0.0020 MDMin: 110 11:47:16 -894.983825 0.0024 MDMin: 111 11:47:17 -894.983825 0.0021 MDMin: 112 11:47:17 -894.983825 0.0023 MDMin: 113 11:47:18 -894.983826 0.0021 MDMin: 114 11:47:19 -894.983826 0.0023 MDMin: 115 11:47:20 -894.983826 0.0021 MDMin: 116 11:47:21 -894.983826 0.0019 MDMin: 117 11:47:22 -894.983826 0.0027 MDMin: 118 11:47:23 -894.983826 0.0024 MDMin: 119 11:47:24 -894.983826 0.0022 MDMin: 120 11:47:24 -894.983827 0.0021 MDMin: 121 11:47:25 -894.983827 0.0025 MDMin: 122 11:47:25 -894.983827 0.0023 MDMin: 123 11:47:26 -894.983827 0.0023 MDMin: 124 11:47:27 -894.983827 0.0021 MDMin: 125 11:47:28 -894.983827 0.0024 MDMin: 126 11:47:29 -894.983827 0.0023 MDMin: 127 11:47:30 -894.983828 0.0023 MDMin: 128 11:47:31 -894.983828 0.0022 MDMin: 129 11:47:31 -894.983828 0.0024 MDMin: 130 11:47:32 -894.983828 0.0022 MDMin: 131 11:47:33 -894.983828 0.0023 MDMin: 132 11:47:33 -894.983828 0.0022 MDMin: 133 11:47:34 -894.983829 0.0024 MDMin: 134 11:47:35 -894.983829 0.0019 MDMin: 135 11:47:36 -894.983829 0.0024 MDMin: 136 11:47:37 -894.983829 0.0020 MDMin: 137 11:47:37 -894.983829 0.0023 MDMin: 138 11:47:38 -894.983829 0.0021 MDMin: 139 11:47:39 -894.983829 0.0022 MDMin: 140 11:47:39 -894.983829 0.0021 MDMin: 141 11:47:40 -894.983829 0.0019 MDMin: 142 11:47:41 -894.983829 0.0027 MDMin: 143 11:47:42 -894.983829 0.0024 MDMin: 144 11:47:43 -894.983830 0.0022 MDMin: 145 11:47:44 -894.983830 0.0021 MDMin: 146 11:47:44 -894.983830 0.0025 MDMin: 147 11:47:45 -894.983830 0.0023 MDMin: 148 11:47:45 -894.983830 0.0023 MDMin: 149 11:47:46 -894.983830 0.0021 MDMin: 150 11:47:47 -894.983830 0.0024 MDMin: 151 11:47:47 -894.983830 0.0022 MDMin: 152 11:47:48 -894.983830 0.0023 MDMin: 153 11:47:48 -894.983831 0.0021 MDMin: 154 11:47:49 -894.983831 0.0024 MDMin: 155 11:47:50 -894.983831 0.0022 MDMin: 156 11:47:50 -894.983831 0.0023 MDMin: 157 11:47:51 -894.983831 0.0022 MDMin: 158 11:47:52 -894.983831 0.0024 MDMin: 159 11:47:52 -894.983831 0.0019 MDMin: 160 11:47:53 -894.983831 0.0023 MDMin: 161 11:47:54 -894.983832 0.0020 MDMin: 162 11:47:55 -894.983832 0.0022 MDMin: 163 11:47:55 -894.983832 0.0020 MDMin: 164 11:47:56 -894.983832 0.0021 MDMin: 165 11:47:57 -894.983832 0.0021 MDMin: 166 11:47:58 -894.983832 0.0019 MDMin: 167 11:47:58 -894.983832 0.0026 MDMin: 168 11:47:59 -894.983832 0.0023 MDMin: 169 11:47:59 -894.983832 0.0022 MDMin: 170 11:48:00 -894.983832 0.0021 MDMin: 171 11:48:01 -894.983832 0.0025 MDMin: 172 11:48:01 -894.983832 0.0022 MDMin: 173 11:48:02 -894.983833 0.0023 MDMin: 174 11:48:02 -894.983833 0.0021 MDMin: 175 11:48:03 -894.983833 0.0024 MDMin: 176 11:48:03 -894.983833 0.0022 MDMin: 177 11:48:04 -894.983833 0.0023 MDMin: 178 11:48:05 -894.983833 0.0021 MDMin: 179 11:48:06 -894.983833 0.0024 MDMin: 180 11:48:06 -894.983833 0.0022 MDMin: 181 11:48:07 -894.983833 0.0024 MDMin: 182 11:48:07 -894.983833 0.0021 MDMin: 183 11:48:08 -894.983834 0.0024 MDMin: 184 11:48:09 -894.983834 0.0019 MDMin: 185 11:48:09 -894.983834 0.0023 MDMin: 186 11:48:10 -894.983834 0.0020 MDMin: 187 11:48:10 -894.983834 0.0022 MDMin: 188 11:48:11 -894.983834 0.0020 MDMin: 189 11:48:11 -894.983834 0.0019 MDMin: 190 11:48:12 -894.983834 0.0027 MDMin: 191 11:48:13 -894.983834 0.0024 MDMin: 192 11:48:13 -894.983834 0.0022 MDMin: 193 11:48:14 -894.983835 0.0020 MDMin: 194 11:48:14 -894.983834 0.0022 MDMin: 195 11:48:15 -894.983835 0.0020 MDMin: 196 11:48:16 -894.983834 0.0026 MDMin: 197 11:48:16 -894.983835 0.0023 MDMin: 198 11:48:17 -894.983835 0.0022 MDMin: 199 11:48:17 -894.983835 0.0020 MDMin: 200 11:48:18 -894.983835 0.0022 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 894.978720 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1871012871916946 Migration Energy: 0.9199876349113083 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:48:19 -1753.052689 0.7879 MDMin: 1 11:48:20 -1753.111743 0.6696 MDMin: 2 11:48:20 -1753.230271 0.3763 MDMin: 3 11:48:21 -1753.311741 0.1155 MDMin: 4 11:48:22 -1753.344102 0.1078 MDMin: 5 11:48:22 -1753.352324 0.1709 MDMin: 6 11:48:23 -1753.354046 0.0563 MDMin: 7 11:48:23 -1753.356545 0.0485 MDMin: 8 11:48:24 -1753.358725 0.0417 MDMin: 9 11:48:25 -1753.360596 0.0718 MDMin: 10 11:48:25 -1753.361772 0.0462 MDMin: 11 11:48:26 -1753.362579 0.0244 MDMin: 12 11:48:27 -1753.363517 0.0216 MDMin: 13 11:48:27 -1753.364587 0.0325 MDMin: 14 11:48:28 -1753.365646 0.0598 MDMin: 15 11:48:29 -1753.366210 0.0628 MDMin: 16 11:48:30 -1753.366516 0.0163 MDMin: 17 11:48:30 -1753.366988 0.0147 MDMin: 18 11:48:31 -1753.367596 0.0148 MDMin: 19 11:48:31 -1753.368298 0.0291 MDMin: 20 11:48:32 -1753.368739 0.0303 MDMin: 21 11:48:33 -1753.368910 0.0108 MDMin: 22 11:48:34 -1753.369230 0.0096 MDMin: 23 11:48:35 -1753.369645 0.0106 MDMin: 24 11:48:36 -1753.370124 0.0134 MDMin: 25 11:48:36 -1753.370603 0.0253 MDMin: 26 11:48:37 -1753.370750 0.0152 MDMin: 27 11:48:38 -1753.370832 0.0072 MDMin: 28 11:48:38 -1753.370995 0.0082 MDMin: 29 11:48:39 -1753.371202 0.0074 MDMin: 30 11:48:40 -1753.371471 0.0080 MDMin: 31 11:48:41 -1753.371690 0.0181 MDMin: 32 11:48:41 -1753.371777 0.0069 MDMin: 33 11:48:42 -1753.371850 0.0056 MDMin: 34 11:48:43 -1753.371960 0.0064 MDMin: 35 11:48:44 -1753.372088 0.0061 MDMin: 36 11:48:45 -1753.372250 0.0064 MDMin: 37 11:48:45 -1753.372355 0.0105 MDMin: 38 11:48:46 -1753.372388 0.0052 MDMin: 39 11:48:47 -1753.372456 0.0042 MDMin: 40 11:48:47 -1753.372536 0.0055 MDMin: 41 11:48:48 -1753.372624 0.0059 MDMin: 42 11:48:49 -1753.372694 0.0105 MDMin: 43 11:48:49 -1753.372714 0.0050 MDMin: 44 11:48:50 -1753.372752 0.0043 MDMin: 45 11:48:51 -1753.372806 0.0049 MDMin: 46 11:48:51 -1753.372865 0.0049 MDMin: 47 11:48:52 -1753.372926 0.0110 MDMin: 48 11:48:53 -1753.372945 0.0043 MDMin: 49 11:48:53 -1753.372960 0.0043 MDMin: 50 11:48:54 -1753.372981 0.0039 MDMin: 51 11:48:54 -1753.373013 0.0043 MDMin: 52 11:48:54 -1753.373047 0.0045 MDMin: 53 11:48:55 -1753.373083 0.0052 MDMin: 54 11:48:55 -1753.373098 0.0032 MDMin: 55 11:48:55 -1753.373106 0.0037 MDMin: 56 11:48:55 -1753.373118 0.0036 MDMin: 57 11:48:56 -1753.373136 0.0039 MDMin: 58 11:48:56 -1753.373156 0.0041 MDMin: 59 11:48:56 -1753.373176 0.0058 MDMin: 60 11:48:56 -1753.373184 0.0034 MDMin: 61 11:48:57 -1753.373189 0.0033 MDMin: 62 11:48:57 -1753.373199 0.0035 MDMin: 63 11:48:58 -1753.373209 0.0036 MDMin: 64 11:48:59 -1753.373220 0.0036 MDMin: 65 11:48:59 -1753.373226 0.0029 MDMin: 66 11:49:00 -1753.373230 0.0031 MDMin: 67 11:49:00 -1753.373235 0.0032 MDMin: 68 11:49:01 -1753.373242 0.0034 MDMin: 69 11:49:01 -1753.373250 0.0034 MDMin: 70 11:49:01 -1753.373256 0.0031 MDMin: 71 11:49:02 -1753.373259 0.0028 MDMin: 72 11:49:02 -1753.373262 0.0031 MDMin: 73 11:49:02 -1753.373267 0.0031 MDMin: 74 11:49:02 -1753.373271 0.0033 MDMin: 75 11:49:03 -1753.373277 0.0032 MDMin: 76 11:49:03 -1753.373280 0.0028 MDMin: 77 11:49:04 -1753.373282 0.0022 MDMin: 78 11:49:05 -1753.373284 0.0032 MDMin: 79 11:49:06 -1753.373287 0.0027 MDMin: 80 11:49:06 -1753.373289 0.0029 MDMin: 81 11:49:07 -1753.373291 0.0026 MDMin: 82 11:49:07 -1753.373293 0.0028 MDMin: 83 11:49:08 -1753.373295 0.0027 MDMin: 84 11:49:08 -1753.373297 0.0029 MDMin: 85 11:49:09 -1753.373298 0.0028 MDMin: 86 11:49:09 -1753.373300 0.0027 MDMin: 87 11:49:09 -1753.373301 0.0027 MDMin: 88 11:49:10 -1753.373303 0.0027 MDMin: 89 11:49:11 -1753.373304 0.0027 MDMin: 90 11:49:11 -1753.373306 0.0028 MDMin: 91 11:49:11 -1753.373307 0.0027 MDMin: 92 11:49:12 -1753.373309 0.0019 MDMin: 93 11:49:12 -1753.373308 0.0031 MDMin: 94 11:49:12 -1753.373311 0.0021 MDMin: 95 11:49:12 -1753.373311 0.0029 MDMin: 96 11:49:12 -1753.373313 0.0022 MDMin: 97 11:49:13 -1753.373313 0.0028 MDMin: 98 11:49:13 -1753.373314 0.0023 MDMin: 99 11:49:14 -1753.373315 0.0026 MDMin: 100 11:49:14 -1753.373315 0.0024 MDMin: 101 11:49:14 -1753.373316 0.0026 MDMin: 102 11:49:15 -1753.373316 0.0025 MDMin: 103 11:49:15 -1753.373317 0.0026 MDMin: 104 11:49:16 -1753.373318 0.0025 MDMin: 105 11:49:16 -1753.373318 0.0025 MDMin: 106 11:49:17 -1753.373319 0.0025 MDMin: 107 11:49:18 -1753.373319 0.0025 MDMin: 108 11:49:18 -1753.373319 0.0024 MDMin: 109 11:49:19 -1753.373320 0.0019 MDMin: 110 11:49:19 -1753.373320 0.0030 MDMin: 111 11:49:20 -1753.373321 0.0022 MDMin: 112 11:49:20 -1753.373321 0.0029 MDMin: 113 11:49:21 -1753.373322 0.0022 MDMin: 114 11:49:21 -1753.373322 0.0029 MDMin: 115 11:49:22 -1753.373323 0.0022 MDMin: 116 11:49:22 -1753.373323 0.0027 MDMin: 117 11:49:23 -1753.373324 0.0022 MDMin: 118 11:49:23 -1753.373324 0.0027 MDMin: 119 11:49:24 -1753.373324 0.0020 MDMin: 120 11:49:24 -1753.373324 0.0025 MDMin: 121 11:49:25 -1753.373325 0.0021 MDMin: 122 11:49:25 -1753.373324 0.0027 MDMin: 123 11:49:26 -1753.373325 0.0023 MDMin: 124 11:49:27 -1753.373325 0.0026 MDMin: 125 11:49:27 -1753.373326 0.0019 MDMin: 126 11:49:28 -1753.373326 0.0025 MDMin: 127 11:49:28 -1753.373326 0.0021 MDMin: 128 11:49:28 -1753.373326 0.0024 MDMin: 129 11:49:29 -1753.373326 0.0021 MDMin: 130 11:49:30 -1753.373326 0.0023 MDMin: 131 11:49:30 -1753.373326 0.0021 MDMin: 132 11:49:31 -1753.373326 0.0023 MDMin: 133 11:49:32 -1753.373326 0.0022 MDMin: 134 11:49:32 -1753.373327 0.0023 MDMin: 135 11:49:33 -1753.373327 0.0022 MDMin: 136 11:49:33 -1753.373327 0.0022 MDMin: 137 11:49:34 -1753.373327 0.0022 MDMin: 138 11:49:34 -1753.373327 0.0022 MDMin: 139 11:49:35 -1753.373327 0.0022 MDMin: 140 11:49:35 -1753.373327 0.0019 MDMin: 141 11:49:35 -1753.373327 0.0028 MDMin: 142 11:49:36 -1753.373327 0.0024 MDMin: 143 11:49:36 -1753.373328 0.0023 MDMin: 144 11:49:37 -1753.373328 0.0020 MDMin: 145 11:49:38 -1753.373328 0.0024 MDMin: 146 11:49:38 -1753.373328 0.0021 MDMin: 147 11:49:38 -1753.373328 0.0026 MDMin: 148 11:49:39 -1753.373328 0.0024 MDMin: 149 11:49:39 -1753.373328 0.0022 MDMin: 150 11:49:40 -1753.373328 0.0020 MDMin: 151 11:49:41 -1753.373328 0.0023 MDMin: 152 11:49:41 -1753.373329 0.0020 MDMin: 153 11:49:41 -1753.373328 0.0026 MDMin: 154 11:49:42 -1753.373328 0.0024 MDMin: 155 11:49:43 -1753.373329 0.0022 MDMin: 156 11:49:43 -1753.373329 0.0020 MDMin: 157 11:49:44 -1753.373329 0.0023 MDMin: 158 11:49:45 -1753.373329 0.0020 MDMin: 159 11:49:45 -1753.373329 0.0022 MDMin: 160 11:49:45 -1753.373329 0.0020 MDMin: 161 11:49:46 -1753.373329 0.0027 MDMin: 162 11:49:46 -1753.373329 0.0024 MDMin: 163 11:49:47 -1753.373330 0.0022 MDMin: 164 11:49:47 -1753.373330 0.0020 MDMin: 165 11:49:48 -1753.373330 0.0023 MDMin: 166 11:49:48 -1753.373330 0.0020 MDMin: 167 11:49:49 -1753.373330 0.0022 MDMin: 168 11:49:49 -1753.373330 0.0021 MDMin: 169 11:49:49 -1753.373330 0.0022 MDMin: 170 11:49:50 -1753.373330 0.0021 MDMin: 171 11:49:50 -1753.373330 0.0021 MDMin: 172 11:49:51 -1753.373330 0.0021 MDMin: 173 11:49:51 -1753.373330 0.0021 MDMin: 174 11:49:52 -1753.373330 0.0019 MDMin: 175 11:49:52 -1753.373330 0.0027 MDMin: 176 11:49:53 -1753.373330 0.0024 MDMin: 177 11:49:53 -1753.373331 0.0022 MDMin: 178 11:49:54 -1753.373331 0.0020 MDMin: 179 11:49:54 -1753.373331 0.0022 MDMin: 180 11:49:55 -1753.373331 0.0020 MDMin: 181 11:49:55 -1753.373331 0.0022 MDMin: 182 11:49:56 -1753.373331 0.0021 MDMin: 183 11:49:56 -1753.373331 0.0021 MDMin: 184 11:49:57 -1753.373331 0.0021 MDMin: 185 11:49:57 -1753.373331 0.0021 MDMin: 186 11:49:57 -1753.373331 0.0021 MDMin: 187 11:49:57 -1753.373331 0.0021 MDMin: 188 11:49:57 -1753.373331 0.0021 MDMin: 189 11:49:58 -1753.373331 0.0021 MDMin: 190 11:49:58 -1753.373331 0.0021 MDMin: 191 11:49:58 -1753.373331 0.0021 MDMin: 192 11:49:59 -1753.373331 0.0019 MDMin: 193 11:49:59 -1753.373331 0.0027 MDMin: 194 11:50:00 -1753.373331 0.0024 MDMin: 195 11:50:00 -1753.373332 0.0022 MDMin: 196 11:50:01 -1753.373332 0.0020 MDMin: 197 11:50:01 -1753.373332 0.0022 MDMin: 198 11:50:02 -1753.373332 0.0020 MDMin: 199 11:50:02 -1753.373332 0.0022 MDMin: 200 11:50:02 -1753.373332 0.0021 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1753.368219 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1866103754923643 Migration Energy: 0.9189687139730722 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:50:04 -3033.598848 0.7880 MDMin: 1 11:50:04 -3033.657914 0.6696 MDMin: 2 11:50:05 -3033.776464 0.3762 MDMin: 3 11:50:05 -3033.857941 0.1154 MDMin: 4 11:50:06 -3033.890298 0.1078 MDMin: 5 11:50:06 -3033.898519 0.1707 MDMin: 6 11:50:06 -3033.900242 0.0562 MDMin: 7 11:50:07 -3033.902740 0.0485 MDMin: 8 11:50:07 -3033.904910 0.0417 MDMin: 9 11:50:08 -3033.906757 0.0718 MDMin: 10 11:50:08 -3033.907899 0.0457 MDMin: 11 11:50:09 -3033.908680 0.0243 MDMin: 12 11:50:10 -3033.909590 0.0216 MDMin: 13 11:50:10 -3033.910621 0.0323 MDMin: 14 11:50:11 -3033.911629 0.0594 MDMin: 15 11:50:11 -3033.912151 0.0602 MDMin: 16 11:50:12 -3033.912440 0.0161 MDMin: 17 11:50:12 -3033.912886 0.0148 MDMin: 18 11:50:13 -3033.913458 0.0147 MDMin: 19 11:50:14 -3033.914122 0.0288 MDMin: 20 11:50:14 -3033.914538 0.0297 MDMin: 21 11:50:15 -3033.914701 0.0108 MDMin: 22 11:50:15 -3033.915005 0.0096 MDMin: 23 11:50:15 -3033.915404 0.0105 MDMin: 24 11:50:16 -3033.915866 0.0130 MDMin: 25 11:50:16 -3033.916348 0.0249 MDMin: 26 11:50:16 -3033.916522 0.0210 MDMin: 27 11:50:17 -3033.916587 0.0102 MDMin: 28 11:50:17 -3033.916745 0.0065 MDMin: 29 11:50:18 -3033.916941 0.0079 MDMin: 30 11:50:18 -3033.917168 0.0101 MDMin: 31 11:50:18 -3033.917368 0.0151 MDMin: 32 11:50:19 -3033.917460 0.0069 MDMin: 33 11:50:19 -3033.917566 0.0058 MDMin: 34 11:50:19 -3033.917709 0.0064 MDMin: 35 11:50:20 -3033.917868 0.0063 MDMin: 36 11:50:20 -3033.918017 0.0084 MDMin: 37 11:50:21 -3033.918088 0.0059 MDMin: 38 11:50:21 -3033.918163 0.0049 MDMin: 39 11:50:21 -3033.918261 0.0056 MDMin: 40 11:50:22 -3033.918377 0.0052 MDMin: 41 11:50:22 -3033.918490 0.0062 MDMin: 42 11:50:23 -3033.918550 0.0045 MDMin: 43 11:50:23 -3033.918602 0.0039 MDMin: 44 11:50:24 -3033.918666 0.0050 MDMin: 45 11:50:25 -3033.918752 0.0046 MDMin: 46 11:50:25 -3033.918841 0.0050 MDMin: 47 11:50:26 -3033.918900 0.0048 MDMin: 48 11:50:26 -3033.918931 0.0041 MDMin: 49 11:50:27 -3033.918975 0.0043 MDMin: 50 11:50:28 -3033.919039 0.0044 MDMin: 51 11:50:29 -3033.919111 0.0047 MDMin: 52 11:50:30 -3033.919181 0.0067 MDMin: 53 11:50:30 -3033.919209 0.0034 MDMin: 54 11:50:31 -3033.919232 0.0040 MDMin: 55 11:50:32 -3033.919267 0.0038 MDMin: 56 11:50:32 -3033.919311 0.0042 MDMin: 57 11:50:33 -3033.919361 0.0043 MDMin: 58 11:50:34 -3033.919397 0.0041 MDMin: 59 11:50:34 -3033.919410 0.0032 MDMin: 60 11:50:35 -3033.919431 0.0038 MDMin: 61 11:50:35 -3033.919463 0.0038 MDMin: 62 11:50:35 -3033.919496 0.0051 MDMin: 63 11:50:36 -3033.919525 0.0083 MDMin: 64 11:50:36 -3033.919533 0.0029 MDMin: 65 11:50:37 -3033.919549 0.0036 MDMin: 66 11:50:37 -3033.919571 0.0036 MDMin: 67 11:50:37 -3033.919597 0.0039 MDMin: 68 11:50:38 -3033.919619 0.0069 MDMin: 69 11:50:38 -3033.919628 0.0031 MDMin: 70 11:50:39 -3033.919639 0.0033 MDMin: 71 11:50:39 -3033.919654 0.0034 MDMin: 72 11:50:40 -3033.919674 0.0037 MDMin: 73 11:50:40 -3033.919692 0.0038 MDMin: 74 11:50:41 -3033.919704 0.0027 MDMin: 75 11:50:41 -3033.919709 0.0032 MDMin: 76 11:50:41 -3033.919717 0.0031 MDMin: 77 11:50:42 -3033.919729 0.0034 MDMin: 78 11:50:42 -3033.919742 0.0036 MDMin: 79 11:50:43 -3033.919755 0.0040 MDMin: 80 11:50:43 -3033.919760 0.0026 MDMin: 81 11:50:43 -3033.919766 0.0031 MDMin: 82 11:50:44 -3033.919772 0.0030 MDMin: 83 11:50:44 -3033.919781 0.0033 MDMin: 84 11:50:44 -3033.919789 0.0033 MDMin: 85 11:50:45 -3033.919796 0.0022 MDMin: 86 11:50:45 -3033.919799 0.0031 MDMin: 87 11:50:45 -3033.919803 0.0027 MDMin: 88 11:50:46 -3033.919808 0.0031 MDMin: 89 11:50:46 -3033.919814 0.0030 MDMin: 90 11:50:47 -3033.919819 0.0030 MDMin: 91 11:50:47 -3033.919822 0.0027 MDMin: 92 11:50:47 -3033.919826 0.0028 MDMin: 93 11:50:48 -3033.919829 0.0028 MDMin: 94 11:50:48 -3033.919833 0.0029 MDMin: 95 11:50:48 -3033.919835 0.0027 MDMin: 96 11:50:49 -3033.919838 0.0021 MDMin: 97 11:50:49 -3033.919840 0.0031 MDMin: 98 11:50:49 -3033.919844 0.0026 MDMin: 99 11:50:49 -3033.919846 0.0029 MDMin: 100 11:50:50 -3033.919849 0.0026 MDMin: 101 11:50:50 -3033.919851 0.0028 MDMin: 102 11:50:50 -3033.919854 0.0027 MDMin: 103 11:50:51 -3033.919856 0.0028 MDMin: 104 11:50:51 -3033.919858 0.0027 MDMin: 105 11:50:52 -3033.919861 0.0028 MDMin: 106 11:50:52 -3033.919862 0.0027 MDMin: 107 11:50:52 -3033.919865 0.0027 MDMin: 108 11:50:53 -3033.919866 0.0027 MDMin: 109 11:50:53 -3033.919868 0.0027 MDMin: 110 11:50:54 -3033.919869 0.0027 MDMin: 111 11:50:54 -3033.919872 0.0019 MDMin: 112 11:50:54 -3033.919872 0.0031 MDMin: 113 11:50:55 -3033.919874 0.0022 MDMin: 114 11:50:55 -3033.919875 0.0027 MDMin: 115 11:50:56 -3033.919877 0.0021 MDMin: 116 11:50:56 -3033.919877 0.0028 MDMin: 117 11:50:57 -3033.919879 0.0020 MDMin: 118 11:50:57 -3033.919879 0.0029 MDMin: 119 11:50:58 -3033.919881 0.0021 MDMin: 120 11:50:58 -3033.919881 0.0028 MDMin: 121 11:50:58 -3033.919883 0.0023 MDMin: 122 11:50:59 -3033.919883 0.0026 MDMin: 123 11:50:59 -3033.919884 0.0025 MDMin: 124 11:51:00 -3033.919885 0.0026 MDMin: 125 11:51:00 -3033.919886 0.0025 MDMin: 126 11:51:01 -3033.919887 0.0026 MDMin: 127 11:51:01 -3033.919888 0.0025 MDMin: 128 11:51:02 -3033.919889 0.0026 MDMin: 129 11:51:02 -3033.919889 0.0025 MDMin: 130 11:51:02 -3033.919890 0.0025 MDMin: 131 11:51:03 -3033.919891 0.0025 MDMin: 132 11:51:03 -3033.919892 0.0025 MDMin: 133 11:51:04 -3033.919892 0.0025 MDMin: 134 11:51:04 -3033.919893 0.0018 MDMin: 135 11:51:05 -3033.919892 0.0032 MDMin: 136 11:51:05 -3033.919894 0.0020 MDMin: 137 11:51:05 -3033.919894 0.0030 MDMin: 138 11:51:06 -3033.919895 0.0021 MDMin: 139 11:51:06 -3033.919896 0.0027 MDMin: 140 11:51:07 -3033.919896 0.0021 MDMin: 141 11:51:07 -3033.919896 0.0027 MDMin: 142 11:51:07 -3033.919897 0.0021 MDMin: 143 11:51:08 -3033.919897 0.0029 MDMin: 144 11:51:08 -3033.919898 0.0021 MDMin: 145 11:51:09 -3033.919898 0.0029 MDMin: 146 11:51:09 -3033.919899 0.0021 MDMin: 147 11:51:09 -3033.919899 0.0029 MDMin: 148 11:51:10 -3033.919900 0.0020 MDMin: 149 11:51:10 -3033.919900 0.0025 MDMin: 150 11:51:11 -3033.919901 0.0020 MDMin: 151 11:51:11 -3033.919900 0.0028 MDMin: 152 11:51:11 -3033.919901 0.0022 MDMin: 153 11:51:12 -3033.919901 0.0028 MDMin: 154 11:51:12 -3033.919902 0.0020 MDMin: 155 11:51:13 -3033.919902 0.0025 MDMin: 156 11:51:13 -3033.919902 0.0021 MDMin: 157 11:51:14 -3033.919902 0.0028 MDMin: 158 11:51:14 -3033.919903 0.0022 MDMin: 159 11:51:15 -3033.919903 0.0027 MDMin: 160 11:51:15 -3033.919903 0.0019 MDMin: 161 11:51:15 -3033.919903 0.0025 MDMin: 162 11:51:16 -3033.919904 0.0020 MDMin: 163 11:51:16 -3033.919904 0.0024 MDMin: 164 11:51:17 -3033.919904 0.0021 MDMin: 165 11:51:17 -3033.919904 0.0023 MDMin: 166 11:51:18 -3033.919904 0.0021 MDMin: 167 11:51:18 -3033.919904 0.0023 MDMin: 168 11:51:19 -3033.919905 0.0022 MDMin: 169 11:51:19 -3033.919905 0.0023 MDMin: 170 11:51:19 -3033.919905 0.0022 MDMin: 171 11:51:20 -3033.919905 0.0022 MDMin: 172 11:51:20 -3033.919905 0.0022 MDMin: 173 11:51:20 -3033.919905 0.0022 MDMin: 174 11:51:21 -3033.919905 0.0022 MDMin: 175 11:51:21 -3033.919905 0.0022 MDMin: 176 11:51:22 -3033.919905 0.0022 MDMin: 177 11:51:22 -3033.919906 0.0022 MDMin: 178 11:51:23 -3033.919906 0.0022 MDMin: 179 11:51:23 -3033.919906 0.0022 MDMin: 180 11:51:23 -3033.919906 0.0022 MDMin: 181 11:51:24 -3033.919906 0.0022 MDMin: 182 11:51:24 -3033.919906 0.0022 MDMin: 183 11:51:25 -3033.919906 0.0022 MDMin: 184 11:51:25 -3033.919906 0.0022 MDMin: 185 11:51:26 -3033.919906 0.0022 MDMin: 186 11:51:26 -3033.919906 0.0022 MDMin: 187 11:51:26 -3033.919907 0.0022 MDMin: 188 11:51:27 -3033.919907 0.0022 MDMin: 189 11:51:27 -3033.919907 0.0022 MDMin: 190 11:51:28 -3033.919907 0.0022 MDMin: 191 11:51:28 -3033.919907 0.0019 MDMin: 192 11:51:28 -3033.919907 0.0028 MDMin: 193 11:51:29 -3033.919907 0.0024 MDMin: 194 11:51:29 -3033.919908 0.0023 MDMin: 195 11:51:29 -3033.919908 0.0019 MDMin: 196 11:51:30 -3033.919908 0.0024 MDMin: 197 11:51:30 -3033.919908 0.0021 MDMin: 198 11:51:30 -3033.919908 0.0026 MDMin: 199 11:51:31 -3033.919908 0.0024 MDMin: 200 11:51:31 -3033.919908 0.0018 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3033.914793 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1864473932246256 Migration Energy: 0.918574541144153 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9199876349113083, 1.1871012871916946] [5, 0.9189687139730722, 1.1866103754923643] [6, 0.918574541144153, 1.1864473932246256] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.9199876349113083, 0.9189687139730722] Fitting Results: (array([0.91789968, 0.13362898]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.9189687139730722, 0.918574541144153] Fitting Results: (array([0.91803309, 0.11695238]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.9199876349113083, 0.9189687139730722, 0.918574541144153] Fitting Results: (array([0.91795836, 0.12938815]), array([9.64688361e-10]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.1871012871916946, 1.1866103754923643] Fitting Results: (array([1.18609532, 0.06438186]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.1866103754923643, 1.1864473932246256] Fitting Results: (array([1.18622352, 0.04835738]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.1871012871916946, 1.1866103754923643, 1.1864473932246256] Fitting Results: (array([1.1861517 , 0.06030687]), array([8.90718257e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9180330949505829, 7.473637068999839e-05] Vacancy Formation Energy: [1.1862235164832264, 7.181392467248138e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.9180330949505829 "source-unit" "eV" "source-std-uncert-value" 7.473637068999839e-05 } "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" [ "fcc" ] } "host-a" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000367164612 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } } { "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" 1.1862235164832264 "source-unit" "eV" "source-std-uncert-value" 7.181392467248138e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000367164612 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.071934253223855 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615000367164612 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } ]