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: Cs Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 bcc [4.8265378177165985] 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 10:51:12 -182.939119 0.5824 MDMin: 1 10:51:15 -182.978417 0.5154 MDMin: 2 10:51:18 -183.065609 0.3405 MDMin: 3 10:51:28 -183.142977 0.1595 MDMin: 4 10:51:31 -183.192734 0.1155 MDMin: 5 10:51:38 -183.227744 0.0772 MDMin: 6 10:51:47 -183.253807 0.0548 MDMin: 7 10:51:55 -183.269772 0.0590 MDMin: 8 10:52:01 -183.275807 0.0386 MDMin: 9 10:52:09 -183.277403 0.0332 MDMin: 10 10:52:16 -183.279302 0.0305 MDMin: 11 10:52:23 -183.281450 0.0280 MDMin: 12 10:52:32 -183.283799 0.0254 MDMin: 13 10:52:37 -183.286252 0.0227 MDMin: 14 10:52:42 -183.288605 0.0203 MDMin: 15 10:52:48 -183.290777 0.0182 MDMin: 16 10:52:55 -183.292597 0.0164 MDMin: 17 10:52:59 -183.294029 0.0146 MDMin: 18 10:53:04 -183.294732 0.0181 MDMin: 19 10:53:09 -183.294484 0.0375 MDMin: 20 10:53:14 -183.294740 0.0316 MDMin: 21 10:53:19 -183.295267 0.0157 MDMin: 22 10:53:24 -183.295544 0.0132 MDMin: 23 10:53:29 -183.295656 0.0130 MDMin: 24 10:53:34 -183.295776 0.0128 MDMin: 25 10:53:39 -183.295900 0.0126 MDMin: 26 10:53:43 -183.296002 0.0123 MDMin: 27 10:53:48 -183.296116 0.0120 MDMin: 28 10:53:52 -183.296205 0.0116 MDMin: 29 10:53:57 -183.296294 0.0113 MDMin: 30 10:54:02 -183.296330 0.0112 MDMin: 31 10:54:08 -183.296343 0.0111 MDMin: 32 10:54:12 -183.296362 0.0111 MDMin: 33 10:54:18 -183.296376 0.0115 MDMin: 34 10:54:23 -183.296399 0.0120 MDMin: 35 10:54:28 -183.296414 0.0126 MDMin: 36 10:54:33 -183.296438 0.0131 MDMin: 37 10:54:38 -183.296451 0.0141 MDMin: 38 10:54:43 -183.296468 0.0144 MDMin: 39 10:54:49 -183.296480 0.0142 MDMin: 40 10:54:54 -183.296486 0.0142 MDMin: 41 10:54:59 -183.296488 0.0141 MDMin: 42 10:55:04 -183.296494 0.0139 MDMin: 43 10:55:09 -183.296497 0.0137 MDMin: 44 10:55:10 -183.296505 0.0134 MDMin: 45 10:55:14 -183.296507 0.0129 MDMin: 46 10:55:19 -183.296515 0.0122 MDMin: 47 10:55:24 -183.296516 0.0114 MDMin: 48 10:55:29 -183.296521 0.0106 MDMin: 49 10:55:34 -183.296522 0.0101 MDMin: 50 10:55:39 -183.296523 0.0097 MDMin: 51 10:55:43 -183.296523 0.0093 MDMin: 52 10:55:47 -183.296524 0.0089 MDMin: 53 10:55:52 -183.296525 0.0091 MDMin: 54 10:55:59 -183.296525 0.0093 MDMin: 55 10:56:05 -183.296526 0.0095 MDMin: 56 10:56:09 -183.296526 0.0098 MDMin: 57 10:56:14 -183.296527 0.0101 MDMin: 58 10:56:19 -183.296526 0.0109 MDMin: 59 10:56:24 -183.296526 0.0126 MDMin: 60 10:56:28 -183.296521 0.0146 MDMin: 61 10:56:32 -183.296513 0.0173 MDMin: 62 10:56:35 -183.296505 0.0198 MDMin: 63 10:56:38 -183.296530 0.0211 MDMin: 64 10:56:41 -183.296531 0.0225 MDMin: 65 10:56:43 -183.296530 0.0242 MDMin: 66 10:56:46 -183.296530 0.0263 MDMin: 67 10:56:48 -183.296529 0.0288 MDMin: 68 10:56:50 -183.296528 0.0318 MDMin: 69 10:56:52 -183.296527 0.0350 MDMin: 70 10:56:53 -183.296527 0.0384 MDMin: 71 10:56:55 -183.296526 0.0413 MDMin: 72 10:56:56 -183.296525 0.0432 MDMin: 73 10:56:58 -183.296526 0.0439 MDMin: 74 10:56:59 -183.296525 0.0440 MDMin: 75 10:57:00 -183.296525 0.0440 MDMin: 76 10:57:01 -183.296524 0.0435 MDMin: 77 10:57:03 -183.296524 0.0423 MDMin: 78 10:57:04 -183.296523 0.0402 MDMin: 79 10:57:05 -183.296523 0.0369 MDMin: 80 10:57:07 -183.296521 0.0328 MDMin: 81 10:57:08 -183.296522 0.0296 MDMin: 82 10:57:10 -183.296521 0.0281 MDMin: 83 10:57:11 -183.296522 0.0263 MDMin: 84 10:57:12 -183.296521 0.0250 MDMin: 85 10:57:14 -183.296521 0.0226 MDMin: 86 10:57:15 -183.296519 0.0196 MDMin: 87 10:57:16 -183.296519 0.0171 MDMin: 88 10:57:18 -183.296518 0.0153 MDMin: 89 10:57:19 -183.296517 0.0141 MDMin: 90 10:57:20 -183.296518 0.0135 MDMin: 91 10:57:22 -183.296518 0.0133 MDMin: 92 10:57:23 -183.296518 0.0129 MDMin: 93 10:57:24 -183.296517 0.0126 MDMin: 94 10:57:25 -183.296517 0.0121 MDMin: 95 10:57:27 -183.296516 0.0116 MDMin: 96 10:57:28 -183.296516 0.0110 MDMin: 97 10:57:29 -183.296515 0.0102 MDMin: 98 10:57:31 -183.296514 0.0093 MDMin: 99 10:57:32 -183.296512 0.0084 MDMin: 100 10:57:33 -183.296506 0.0074 MDMin: 101 10:57:35 -183.296514 0.0072 MDMin: 102 10:57:36 -183.296514 0.0070 MDMin: 103 10:57:37 -183.296513 0.0067 MDMin: 104 10:57:39 -183.296513 0.0064 MDMin: 105 10:57:40 -183.296512 0.0062 MDMin: 106 10:57:41 -183.296512 0.0061 MDMin: 107 10:57:43 -183.296511 0.0060 MDMin: 108 10:57:44 -183.296511 0.0059 MDMin: 109 10:57:45 -183.296512 0.0059 MDMin: 110 10:57:47 -183.296511 0.0059 MDMin: 111 10:57:48 -183.296511 0.0058 MDMin: 112 10:57:49 -183.296510 0.0058 MDMin: 113 10:57:51 -183.296510 0.0057 MDMin: 114 10:57:52 -183.296509 0.0057 MDMin: 115 10:57:53 -183.296509 0.0056 MDMin: 116 10:57:55 -183.296509 0.0055 MDMin: 117 10:57:56 -183.296509 0.0054 MDMin: 118 10:57:57 -183.296509 0.0054 MDMin: 119 10:57:59 -183.296509 0.0054 MDMin: 120 10:58:00 -183.296508 0.0053 MDMin: 121 10:58:01 -183.296508 0.0052 MDMin: 122 10:58:02 -183.296507 0.0052 MDMin: 123 10:58:04 -183.296507 0.0051 MDMin: 124 10:58:05 -183.296506 0.0050 MDMin: 125 10:58:06 -183.296506 0.0049 MDMin: 126 10:58:08 -183.296506 0.0048 MDMin: 127 10:58:09 -183.296507 0.0048 MDMin: 128 10:58:10 -183.296506 0.0047 MDMin: 129 10:58:12 -183.296506 0.0047 MDMin: 130 10:58:13 -183.296505 0.0046 MDMin: 131 10:58:14 -183.296505 0.0045 MDMin: 132 10:58:16 -183.296505 0.0045 MDMin: 133 10:58:17 -183.296505 0.0044 MDMin: 134 10:58:18 -183.296504 0.0043 MDMin: 135 10:58:20 -183.296504 0.0042 MDMin: 136 10:58:21 -183.296504 0.0041 MDMin: 137 10:58:22 -183.296504 0.0041 MDMin: 138 10:58:23 -183.296504 0.0041 MDMin: 139 10:58:25 -183.296504 0.0040 MDMin: 140 10:58:26 -183.296503 0.0040 MDMin: 141 10:58:27 -183.296503 0.0039 MDMin: 142 10:58:29 -183.296503 0.0038 MDMin: 143 10:58:30 -183.296503 0.0038 MDMin: 144 10:58:31 -183.296502 0.0037 MDMin: 145 10:58:33 -183.296502 0.0036 MDMin: 146 10:58:34 -183.296501 0.0035 MDMin: 147 10:58:35 -183.296501 0.0035 MDMin: 148 10:58:37 -183.296502 0.0034 MDMin: 149 10:58:38 -183.296502 0.0034 MDMin: 150 10:58:39 -183.296502 0.0034 MDMin: 151 10:58:41 -183.296502 0.0033 MDMin: 152 10:58:42 -183.296501 0.0033 MDMin: 153 10:58:43 -183.296501 0.0032 MDMin: 154 10:58:45 -183.296501 0.0032 MDMin: 155 10:58:46 -183.296501 0.0031 MDMin: 156 10:58:47 -183.296500 0.0031 MDMin: 157 10:58:49 -183.296501 0.0031 MDMin: 158 10:58:50 -183.296500 0.0031 MDMin: 159 10:58:51 -183.296500 0.0031 MDMin: 160 10:58:52 -183.296500 0.0031 MDMin: 161 10:58:54 -183.296500 0.0030 MDMin: 162 10:58:55 -183.296500 0.0030 MDMin: 163 10:58:56 -183.296499 0.0030 MDMin: 164 10:58:58 -183.296499 0.0030 MDMin: 165 10:58:59 -183.296499 0.0030 MDMin: 166 10:59:00 -183.296499 0.0030 MDMin: 167 10:59:02 -183.296499 0.0029 MDMin: 168 10:59:03 -183.296499 0.0029 MDMin: 169 10:59:04 -183.296499 0.0029 MDMin: 170 10:59:06 -183.296499 0.0029 MDMin: 171 10:59:07 -183.296498 0.0029 MDMin: 172 10:59:08 -183.296498 0.0029 MDMin: 173 10:59:09 -183.296498 0.0028 MDMin: 174 10:59:11 -183.296498 0.0028 MDMin: 175 10:59:12 -183.296498 0.0028 MDMin: 176 10:59:13 -183.296498 0.0028 MDMin: 177 10:59:15 -183.296498 0.0028 MDMin: 178 10:59:16 -183.296498 0.0028 MDMin: 179 10:59:17 -183.296497 0.0027 MDMin: 180 10:59:19 -183.296498 0.0027 MDMin: 181 10:59:20 -183.296497 0.0027 MDMin: 182 10:59:21 -183.296498 0.0027 MDMin: 183 10:59:23 -183.296497 0.0027 MDMin: 184 10:59:24 -183.296498 0.0027 MDMin: 185 10:59:25 -183.296497 0.0026 MDMin: 186 10:59:26 -183.296497 0.0026 MDMin: 187 10:59:28 -183.296496 0.0026 MDMin: 188 10:59:29 -183.296497 0.0026 MDMin: 189 10:59:30 -183.296496 0.0026 MDMin: 190 10:59:32 -183.296497 0.0026 MDMin: 191 10:59:33 -183.296496 0.0026 MDMin: 192 10:59:34 -183.296496 0.0025 MDMin: 193 10:59:36 -183.296496 0.0025 MDMin: 194 10:59:37 -183.296496 0.0025 MDMin: 195 10:59:38 -183.296496 0.0025 MDMin: 196 10:59:40 -183.296496 0.0025 MDMin: 197 10:59:41 -183.296496 0.0025 MDMin: 198 10:59:42 -183.296495 0.0025 MDMin: 199 10:59:43 -183.296496 0.0024 MDMin: 200 10:59:45 -183.296495 0.0024 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 183.295030 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5583561543203928 Migration Energy: 0.3694975362218713 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:59:54 -317.606710 0.5929 MDMin: 1 10:59:55 -317.648223 0.5240 MDMin: 2 10:59:56 -317.739831 0.3442 MDMin: 3 10:59:58 -317.820164 0.1599 MDMin: 4 10:59:59 -317.871371 0.1153 MDMin: 5 11:00:00 -317.907265 0.0760 MDMin: 6 11:00:02 -317.933699 0.0538 MDMin: 7 11:00:03 -317.949605 0.0628 MDMin: 8 11:00:04 -317.955906 0.0346 MDMin: 9 11:00:06 -317.957980 0.0315 MDMin: 10 11:00:07 -317.960370 0.0287 MDMin: 11 11:00:08 -317.963036 0.0264 MDMin: 12 11:00:10 -317.965912 0.0241 MDMin: 13 11:00:11 -317.968829 0.0216 MDMin: 14 11:00:12 -317.971626 0.0191 MDMin: 15 11:00:14 -317.974190 0.0169 MDMin: 16 11:00:15 -317.976385 0.0152 MDMin: 17 11:00:16 -317.978128 0.0136 MDMin: 18 11:00:18 -317.978580 0.0429 MDMin: 19 11:00:19 -317.979008 0.0295 MDMin: 20 11:00:21 -317.979460 0.0120 MDMin: 21 11:00:22 -317.979723 0.0117 MDMin: 22 11:00:23 -317.979955 0.0113 MDMin: 23 11:00:25 -317.980211 0.0109 MDMin: 24 11:00:26 -317.980475 0.0104 MDMin: 25 11:00:27 -317.980734 0.0103 MDMin: 26 11:00:28 -317.980979 0.0101 MDMin: 27 11:00:30 -317.981172 0.0132 MDMin: 28 11:00:31 -317.981276 0.0132 MDMin: 29 11:00:33 -317.981324 0.0097 MDMin: 30 11:00:34 -317.981384 0.0097 MDMin: 31 11:00:35 -317.981454 0.0096 MDMin: 32 11:00:37 -317.981529 0.0095 MDMin: 33 11:00:38 -317.981609 0.0096 MDMin: 34 11:00:39 -317.981687 0.0096 MDMin: 35 11:00:41 -317.981765 0.0096 MDMin: 36 11:00:42 -317.981834 0.0099 MDMin: 37 11:00:43 -317.981894 0.0104 MDMin: 38 11:00:45 -317.981926 0.0109 MDMin: 39 11:00:46 -317.981938 0.0109 MDMin: 40 11:00:47 -317.981951 0.0110 MDMin: 41 11:00:48 -317.981966 0.0111 MDMin: 42 11:00:50 -317.981984 0.0113 MDMin: 43 11:00:51 -317.982002 0.0114 MDMin: 44 11:00:52 -317.982021 0.0114 MDMin: 45 11:00:54 -317.982039 0.0114 MDMin: 46 11:00:55 -317.982056 0.0112 MDMin: 47 11:00:56 -317.982071 0.0109 MDMin: 48 11:00:58 -317.982082 0.0104 MDMin: 49 11:00:59 -317.982090 0.0101 MDMin: 50 11:01:00 -317.982093 0.0098 MDMin: 51 11:01:02 -317.982097 0.0096 MDMin: 52 11:01:03 -317.982101 0.0093 MDMin: 53 11:01:04 -317.982105 0.0088 MDMin: 54 11:01:06 -317.982109 0.0087 MDMin: 55 11:01:07 -317.982113 0.0089 MDMin: 56 11:01:08 -317.982117 0.0091 MDMin: 57 11:01:10 -317.982120 0.0101 MDMin: 58 11:01:11 -317.982123 0.0117 MDMin: 59 11:01:12 -317.982125 0.0133 MDMin: 60 11:01:14 -317.982128 0.0144 MDMin: 61 11:01:15 -317.982129 0.0152 MDMin: 62 11:01:16 -317.982129 0.0162 MDMin: 63 11:01:18 -317.982130 0.0175 MDMin: 64 11:01:19 -317.982131 0.0193 MDMin: 65 11:01:20 -317.982131 0.0214 MDMin: 66 11:01:22 -317.982132 0.0238 MDMin: 67 11:01:23 -317.982133 0.0267 MDMin: 68 11:01:24 -317.982133 0.0297 MDMin: 69 11:01:25 -317.982133 0.0327 MDMin: 70 11:01:27 -317.982133 0.0352 MDMin: 71 11:01:28 -317.982135 0.0363 MDMin: 72 11:01:29 -317.982134 0.0369 MDMin: 73 11:01:31 -317.982135 0.0374 MDMin: 74 11:01:32 -317.982134 0.0378 MDMin: 75 11:01:33 -317.982134 0.0378 MDMin: 76 11:01:35 -317.982133 0.0372 MDMin: 77 11:01:36 -317.982134 0.0355 MDMin: 78 11:01:37 -317.982133 0.0326 MDMin: 79 11:01:39 -317.982133 0.0308 MDMin: 80 11:01:40 -317.982133 0.0273 MDMin: 81 11:01:41 -317.982134 0.0261 MDMin: 82 11:01:43 -317.982133 0.0246 MDMin: 83 11:01:44 -317.982133 0.0227 MDMin: 84 11:01:45 -317.982133 0.0206 MDMin: 85 11:01:47 -317.982132 0.0183 MDMin: 86 11:01:48 -317.982132 0.0162 MDMin: 87 11:01:49 -317.982131 0.0142 MDMin: 88 11:01:51 -317.982130 0.0128 MDMin: 89 11:01:52 -317.982128 0.0118 MDMin: 90 11:01:53 -317.982131 0.0115 MDMin: 91 11:01:55 -317.982131 0.0111 MDMin: 92 11:01:56 -317.982130 0.0107 MDMin: 93 11:01:57 -317.982130 0.0103 MDMin: 94 11:01:59 -317.982130 0.0099 MDMin: 95 11:02:00 -317.982129 0.0093 MDMin: 96 11:02:01 -317.982129 0.0087 MDMin: 97 11:02:02 -317.982127 0.0080 MDMin: 98 11:02:04 -317.982128 0.0072 MDMin: 99 11:02:05 -317.982128 0.0075 MDMin: 100 11:02:06 -317.982128 0.0074 MDMin: 101 11:02:08 -317.982128 0.0071 MDMin: 102 11:02:09 -317.982128 0.0068 MDMin: 103 11:02:10 -317.982127 0.0065 MDMin: 104 11:02:12 -317.982127 0.0062 MDMin: 105 11:02:13 -317.982126 0.0059 MDMin: 106 11:02:14 -317.982126 0.0056 MDMin: 107 11:02:16 -317.982125 0.0055 MDMin: 108 11:02:17 -317.982126 0.0055 MDMin: 109 11:02:18 -317.982126 0.0054 MDMin: 110 11:02:20 -317.982126 0.0054 MDMin: 111 11:02:21 -317.982126 0.0054 MDMin: 112 11:02:22 -317.982125 0.0053 MDMin: 113 11:02:24 -317.982125 0.0053 MDMin: 114 11:02:25 -317.982124 0.0052 MDMin: 115 11:02:26 -317.982125 0.0051 MDMin: 116 11:02:28 -317.982123 0.0050 MDMin: 117 11:02:29 -317.982124 0.0049 MDMin: 118 11:02:30 -317.982124 0.0049 MDMin: 119 11:02:31 -317.982124 0.0049 MDMin: 120 11:02:33 -317.982123 0.0048 MDMin: 121 11:02:34 -317.982124 0.0048 MDMin: 122 11:02:35 -317.982122 0.0047 MDMin: 123 11:02:37 -317.982123 0.0046 MDMin: 124 11:02:38 -317.982122 0.0045 MDMin: 125 11:02:39 -317.982122 0.0044 MDMin: 126 11:02:41 -317.982121 0.0044 MDMin: 127 11:02:42 -317.982122 0.0043 MDMin: 128 11:02:43 -317.982122 0.0043 MDMin: 129 11:02:45 -317.982121 0.0042 MDMin: 130 11:02:46 -317.982122 0.0042 MDMin: 131 11:02:47 -317.982121 0.0041 MDMin: 132 11:02:49 -317.982121 0.0041 MDMin: 133 11:02:50 -317.982121 0.0040 MDMin: 134 11:02:51 -317.982120 0.0039 MDMin: 135 11:02:53 -317.982121 0.0038 MDMin: 136 11:02:54 -317.982120 0.0038 MDMin: 137 11:02:55 -317.982121 0.0038 MDMin: 138 11:02:57 -317.982120 0.0037 MDMin: 139 11:02:58 -317.982120 0.0037 MDMin: 140 11:02:59 -317.982119 0.0036 MDMin: 141 11:03:00 -317.982120 0.0036 MDMin: 142 11:03:02 -317.982119 0.0035 MDMin: 143 11:03:03 -317.982119 0.0034 MDMin: 144 11:03:04 -317.982118 0.0034 MDMin: 145 11:03:06 -317.982119 0.0033 MDMin: 146 11:03:07 -317.982119 0.0033 MDMin: 147 11:03:08 -317.982119 0.0033 MDMin: 148 11:03:10 -317.982119 0.0032 MDMin: 149 11:03:11 -317.982118 0.0032 MDMin: 150 11:03:12 -317.982118 0.0031 MDMin: 151 11:03:14 -317.982118 0.0031 MDMin: 152 11:03:15 -317.982118 0.0031 MDMin: 153 11:03:16 -317.982118 0.0031 MDMin: 154 11:03:18 -317.982118 0.0031 MDMin: 155 11:03:19 -317.982118 0.0030 MDMin: 156 11:03:20 -317.982118 0.0030 MDMin: 157 11:03:22 -317.982117 0.0030 MDMin: 158 11:03:23 -317.982118 0.0030 MDMin: 159 11:03:24 -317.982117 0.0030 MDMin: 160 11:03:26 -317.982117 0.0029 MDMin: 161 11:03:27 -317.982117 0.0029 MDMin: 162 11:03:28 -317.982117 0.0029 MDMin: 163 11:03:30 -317.982117 0.0029 MDMin: 164 11:03:31 -317.982117 0.0029 MDMin: 165 11:03:32 -317.982117 0.0028 MDMin: 166 11:03:33 -317.982117 0.0028 MDMin: 167 11:03:35 -317.982117 0.0028 MDMin: 168 11:03:36 -317.982116 0.0028 MDMin: 169 11:03:37 -317.982117 0.0028 MDMin: 170 11:03:39 -317.982116 0.0028 MDMin: 171 11:03:40 -317.982117 0.0027 MDMin: 172 11:03:41 -317.982116 0.0027 MDMin: 173 11:03:43 -317.982117 0.0027 MDMin: 174 11:03:44 -317.982116 0.0027 MDMin: 175 11:03:45 -317.982117 0.0027 MDMin: 176 11:03:47 -317.982115 0.0027 MDMin: 177 11:03:48 -317.982116 0.0026 MDMin: 178 11:03:49 -317.982115 0.0026 MDMin: 179 11:03:51 -317.982116 0.0026 MDMin: 180 11:03:52 -317.982115 0.0026 MDMin: 181 11:03:53 -317.982116 0.0026 MDMin: 182 11:03:55 -317.982115 0.0025 MDMin: 183 11:03:56 -317.982116 0.0025 MDMin: 184 11:03:57 -317.982115 0.0025 MDMin: 185 11:03:59 -317.982115 0.0025 MDMin: 186 11:04:00 -317.982115 0.0025 MDMin: 187 11:04:01 -317.982115 0.0025 MDMin: 188 11:04:03 -317.982115 0.0024 MDMin: 189 11:04:04 -317.982115 0.0024 MDMin: 190 11:04:05 -317.982115 0.0024 MDMin: 191 11:04:07 -317.982115 0.0024 MDMin: 192 11:04:08 -317.982115 0.0024 MDMin: 193 11:04:09 -317.982115 0.0023 MDMin: 194 11:04:11 -317.982115 0.0024 MDMin: 195 11:04:12 -317.982114 0.0023 MDMin: 196 11:04:13 -317.982115 0.0023 MDMin: 197 11:04:15 -317.982114 0.0023 MDMin: 198 11:04:16 -317.982114 0.0023 MDMin: 199 11:04:17 -317.982114 0.0023 MDMin: 200 11:04:18 -317.982114 0.0023 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 317.980749 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5385270379263147 Migration Energy: 0.35647888405151207 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 11:04:27 -505.539447 0.6083 MDMin: 1 11:04:29 -505.583740 0.5363 MDMin: 2 11:04:30 -505.680867 0.3500 MDMin: 3 11:04:31 -505.765020 0.1601 MDMin: 4 11:04:33 -505.818500 0.1150 MDMin: 5 11:04:34 -505.856046 0.0749 MDMin: 6 11:04:35 -505.883327 0.0521 MDMin: 7 11:04:37 -505.899047 0.0673 MDMin: 8 11:04:38 -505.905292 0.0326 MDMin: 9 11:04:39 -505.907677 0.0294 MDMin: 10 11:04:41 -505.910391 0.0275 MDMin: 11 11:04:42 -505.913346 0.0252 MDMin: 12 11:04:44 -505.916471 0.0228 MDMin: 13 11:04:45 -505.919563 0.0203 MDMin: 14 11:04:46 -505.922514 0.0180 MDMin: 15 11:04:48 -505.925208 0.0161 MDMin: 16 11:04:49 -505.927537 0.0144 MDMin: 17 11:04:50 -505.928891 0.0453 MDMin: 18 11:04:52 -505.929565 0.0127 MDMin: 19 11:04:53 -505.929960 0.0124 MDMin: 20 11:04:54 -505.930390 0.0119 MDMin: 21 11:04:56 -505.930835 0.0115 MDMin: 22 11:04:57 -505.931319 0.0109 MDMin: 23 11:04:58 -505.931786 0.0105 MDMin: 24 11:05:00 -505.932235 0.0148 MDMin: 25 11:05:01 -505.932546 0.0221 MDMin: 26 11:05:03 -505.932683 0.0096 MDMin: 27 11:05:04 -505.932821 0.0094 MDMin: 28 11:05:05 -505.932983 0.0092 MDMin: 29 11:05:07 -505.933166 0.0090 MDMin: 30 11:05:08 -505.933364 0.0087 MDMin: 31 11:05:10 -505.933571 0.0085 MDMin: 32 11:05:11 -505.933777 0.0083 MDMin: 33 11:05:12 -505.933969 0.0084 MDMin: 34 11:05:14 -505.934099 0.0107 MDMin: 35 11:05:15 -505.934154 0.0084 MDMin: 36 11:05:17 -505.934215 0.0084 MDMin: 37 11:05:18 -505.934292 0.0085 MDMin: 38 11:05:19 -505.934375 0.0086 MDMin: 39 11:05:21 -505.934468 0.0087 MDMin: 40 11:05:22 -505.934563 0.0089 MDMin: 41 11:05:23 -505.934663 0.0092 MDMin: 42 11:05:25 -505.934760 0.0096 MDMin: 43 11:05:26 -505.934851 0.0101 MDMin: 44 11:05:27 -505.934915 0.0107 MDMin: 45 11:05:29 -505.934941 0.0108 MDMin: 46 11:05:30 -505.934966 0.0110 MDMin: 47 11:05:31 -505.934998 0.0112 MDMin: 48 11:05:33 -505.935033 0.0115 MDMin: 49 11:05:34 -505.935072 0.0117 MDMin: 50 11:05:35 -505.935112 0.0119 MDMin: 51 11:05:37 -505.935155 0.0121 MDMin: 52 11:05:38 -505.935196 0.0121 MDMin: 53 11:05:39 -505.935236 0.0119 MDMin: 54 11:05:41 -505.935267 0.0115 MDMin: 55 11:05:42 -505.935277 0.0112 MDMin: 56 11:05:44 -505.935319 0.0108 MDMin: 57 11:05:45 -505.935328 0.0106 MDMin: 58 11:05:46 -505.935339 0.0103 MDMin: 59 11:05:48 -505.935351 0.0099 MDMin: 60 11:05:49 -505.935364 0.0095 MDMin: 61 11:05:50 -505.935378 0.0089 MDMin: 62 11:05:52 -505.935393 0.0084 MDMin: 63 11:05:53 -505.935407 0.0094 MDMin: 64 11:05:54 -505.935421 0.0108 MDMin: 65 11:05:56 -505.935433 0.0123 MDMin: 66 11:05:57 -505.935443 0.0137 MDMin: 67 11:05:58 -505.935450 0.0145 MDMin: 68 11:06:00 -505.935454 0.0154 MDMin: 69 11:06:01 -505.935459 0.0164 MDMin: 70 11:06:02 -505.935464 0.0177 MDMin: 71 11:06:04 -505.935471 0.0192 MDMin: 72 11:06:05 -505.935476 0.0210 MDMin: 73 11:06:06 -505.935483 0.0233 MDMin: 74 11:06:08 -505.935488 0.0258 MDMin: 75 11:06:09 -505.935495 0.0283 MDMin: 76 11:06:10 -505.935498 0.0303 MDMin: 77 11:06:12 -505.935503 0.0314 MDMin: 78 11:06:13 -505.935504 0.0322 MDMin: 79 11:06:15 -505.935507 0.0329 MDMin: 80 11:06:16 -505.935509 0.0337 MDMin: 81 11:06:17 -505.935512 0.0342 MDMin: 82 11:06:19 -505.935515 0.0349 MDMin: 83 11:06:20 -505.935518 0.0350 MDMin: 84 11:06:21 -505.935521 0.0328 MDMin: 85 11:06:23 -505.935523 0.0312 MDMin: 86 11:06:24 -505.935525 0.0300 MDMin: 87 11:06:25 -505.935526 0.0287 MDMin: 88 11:06:27 -505.935528 0.0270 MDMin: 89 11:06:28 -505.935529 0.0249 MDMin: 90 11:06:29 -505.935531 0.0224 MDMin: 91 11:06:31 -505.935532 0.0196 MDMin: 92 11:06:32 -505.935534 0.0169 MDMin: 93 11:06:33 -505.935536 0.0148 MDMin: 94 11:06:35 -505.935537 0.0138 MDMin: 95 11:06:36 -505.935538 0.0131 MDMin: 96 11:06:37 -505.935539 0.0123 MDMin: 97 11:06:39 -505.935540 0.0116 MDMin: 98 11:06:40 -505.935540 0.0109 MDMin: 99 11:06:42 -505.935541 0.0103 MDMin: 100 11:06:43 -505.935542 0.0098 MDMin: 101 11:06:44 -505.935543 0.0095 MDMin: 102 11:06:46 -505.935544 0.0089 MDMin: 103 11:06:47 -505.935545 0.0089 MDMin: 104 11:06:48 -505.935546 0.0084 MDMin: 105 11:06:50 -505.935546 0.0081 MDMin: 106 11:06:51 -505.935546 0.0079 MDMin: 107 11:06:52 -505.935547 0.0075 MDMin: 108 11:06:54 -505.935547 0.0072 MDMin: 109 11:06:55 -505.935548 0.0068 MDMin: 110 11:06:56 -505.935547 0.0064 MDMin: 111 11:06:58 -505.935549 0.0065 MDMin: 112 11:06:59 -505.935550 0.0059 MDMin: 113 11:07:00 -505.935549 0.0056 MDMin: 114 11:07:02 -505.935550 0.0054 MDMin: 115 11:07:03 -505.935550 0.0052 MDMin: 116 11:07:04 -505.935550 0.0050 MDMin: 117 11:07:06 -505.935550 0.0048 MDMin: 118 11:07:07 -505.935550 0.0046 MDMin: 119 11:07:08 -505.935551 0.0046 MDMin: 120 11:07:10 -505.935551 0.0046 MDMin: 121 11:07:11 -505.935552 0.0045 MDMin: 122 11:07:13 -505.935551 0.0045 MDMin: 123 11:07:14 -505.935552 0.0045 MDMin: 124 11:07:15 -505.935551 0.0044 MDMin: 125 11:07:17 -505.935552 0.0044 MDMin: 126 11:07:18 -505.935551 0.0043 MDMin: 127 11:07:19 -505.935553 0.0043 MDMin: 128 11:07:21 -505.935551 0.0042 MDMin: 129 11:07:22 -505.935553 0.0041 MDMin: 130 11:07:23 -505.935554 0.0041 MDMin: 131 11:07:25 -505.935554 0.0041 MDMin: 132 11:07:26 -505.935554 0.0041 MDMin: 133 11:07:27 -505.935554 0.0040 MDMin: 134 11:07:29 -505.935554 0.0040 MDMin: 135 11:07:30 -505.935554 0.0040 MDMin: 136 11:07:31 -505.935553 0.0039 MDMin: 137 11:07:33 -505.935554 0.0038 MDMin: 138 11:07:34 -505.935554 0.0038 MDMin: 139 11:07:35 -505.935555 0.0037 MDMin: 140 11:07:37 -505.935555 0.0037 MDMin: 141 11:07:38 -505.935555 0.0036 MDMin: 142 11:07:39 -505.935555 0.0036 MDMin: 143 11:07:41 -505.935555 0.0036 MDMin: 144 11:07:42 -505.935555 0.0035 MDMin: 145 11:07:44 -505.935555 0.0035 MDMin: 146 11:07:45 -505.935555 0.0034 MDMin: 147 11:07:46 -505.935555 0.0034 MDMin: 148 11:07:48 -505.935556 0.0033 MDMin: 149 11:07:49 -505.935555 0.0032 MDMin: 150 11:07:50 -505.935556 0.0032 MDMin: 151 11:07:52 -505.935557 0.0032 MDMin: 152 11:07:53 -505.935557 0.0032 MDMin: 153 11:07:54 -505.935557 0.0032 MDMin: 154 11:07:56 -505.935557 0.0031 MDMin: 155 11:07:57 -505.935557 0.0031 MDMin: 156 11:07:58 -505.935557 0.0031 MDMin: 157 11:08:00 -505.935557 0.0031 MDMin: 158 11:08:01 -505.935557 0.0031 MDMin: 159 11:08:02 -505.935557 0.0031 MDMin: 160 11:08:04 -505.935558 0.0030 MDMin: 161 11:08:05 -505.935558 0.0030 MDMin: 162 11:08:06 -505.935559 0.0030 MDMin: 163 11:08:08 -505.935558 0.0030 MDMin: 164 11:08:09 -505.935559 0.0030 MDMin: 165 11:08:10 -505.935558 0.0030 MDMin: 166 11:08:12 -505.935559 0.0030 MDMin: 167 11:08:13 -505.935558 0.0029 MDMin: 168 11:08:14 -505.935559 0.0029 MDMin: 169 11:08:16 -505.935558 0.0029 MDMin: 170 11:08:17 -505.935559 0.0029 MDMin: 171 11:08:18 -505.935559 0.0029 MDMin: 172 11:08:20 -505.935560 0.0029 MDMin: 173 11:08:21 -505.935559 0.0029 MDMin: 174 11:08:22 -505.935560 0.0028 MDMin: 175 11:08:24 -505.935559 0.0028 MDMin: 176 11:08:25 -505.935560 0.0028 MDMin: 177 11:08:27 -505.935559 0.0028 MDMin: 178 11:08:28 -505.935560 0.0028 MDMin: 179 11:08:29 -505.935560 0.0028 MDMin: 180 11:08:31 -505.935561 0.0027 MDMin: 181 11:08:32 -505.935560 0.0027 MDMin: 182 11:08:33 -505.935561 0.0027 MDMin: 183 11:08:35 -505.935560 0.0027 MDMin: 184 11:08:36 -505.935561 0.0027 MDMin: 185 11:08:37 -505.935561 0.0027 MDMin: 186 11:08:39 -505.935561 0.0026 MDMin: 187 11:08:40 -505.935561 0.0026 MDMin: 188 11:08:41 -505.935561 0.0026 MDMin: 189 11:08:43 -505.935561 0.0026 MDMin: 190 11:08:44 -505.935562 0.0026 MDMin: 191 11:08:45 -505.935562 0.0026 MDMin: 192 11:08:47 -505.935562 0.0026 MDMin: 193 11:08:48 -505.935562 0.0026 MDMin: 194 11:08:49 -505.935562 0.0025 MDMin: 195 11:08:51 -505.935562 0.0025 MDMin: 196 11:08:52 -505.935563 0.0025 MDMin: 197 11:08:53 -505.935562 0.0025 MDMin: 198 11:08:55 -505.935563 0.0025 MDMin: 199 11:08:56 -505.935562 0.0025 MDMin: 200 11:08:57 -505.935563 0.0024 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 505.934175 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5187500161555363 Migration Energy: 0.3449688611520969 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.3694975362218713, 0.5583561543203928] [6, 0.35647888405151207, 0.5385270379263147] [7, 0.3449688611520969, 0.5187500161555363] [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: [0.3694975362218713, 0.35647888405151207] Fitting Results: (array([0.33859612, 3.86267702]), 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: [0.35647888405151207, 0.3449688611520969] Fitting Results: (array([0.32539276, 6.71460297]), 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: [0.3694975362218713, 0.35647888405151207, 0.3449688611520969] Fitting Results: (array([0.33267709, 4.69048843]), array([6.76165848e-06]), 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: [0.5583561543203928, 0.5385270379263147] Fitting Results: (array([0.51128924, 5.8833642 ]), 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: [0.5385270379263147, 0.5187500161555363] Fitting Results: (array([ 0.48511351, 11.53732275]), 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: [0.5583561543203928, 0.5385270379263147, 0.5187500161555363] Fitting Results: (array([0.49955472, 7.52450479]), array([2.65755329e-05]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.32539275921293415, 0.007284326251541018] Vacancy Formation Energy: [0.4851135066871257, 0.014441216004916824] 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" 0.32539275921293415 "source-unit" "eV" "source-std-uncert-value" 0.007284326251541018 } "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" 4.8265378177165985 "source-unit" "angstrom" } "host-b" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "host-c" { "source-value" 4.8265378177165985 "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" [ "Cs" ] } } { "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" 0.4851135066871257 "source-unit" "eV" "source-std-uncert-value" 0.014441216004916824 } "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" 4.8265378177165985 "source-unit" "angstrom" } "host-b" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "host-c" { "source-value" 4.8265378177165985 "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" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" -1.4797018792991032 "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" 4.8265378177165985 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.8265378177165985 "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" [ "Cs" ] } } ]