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: Si ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000 diamond [5.430477373301983] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 12:27:57 -989.680979 1.9432 MDMin: 1 12:27:58 -990.116998 1.6119 MDMin: 2 12:27:59 -990.674931 0.9751 MDMin: 3 12:28:00 -990.986421 0.8493 MDMin: 4 12:28:02 -991.054377 1.2971 MDMin: 5 12:28:03 -991.067209 0.6190 MDMin: 6 12:28:05 -991.083620 0.5285 MDMin: 7 12:28:05 -991.087898 0.3315 MDMin: 8 12:28:07 -991.096071 0.3062 MDMin: 9 12:28:08 -991.102437 0.2728 MDMin: 10 12:28:09 -991.105533 0.2312 MDMin: 11 12:28:10 -991.107159 0.1856 MDMin: 12 12:28:10 -991.109227 0.1884 MDMin: 13 12:28:11 -991.111285 0.2202 MDMin: 14 12:28:11 -991.112275 0.2727 MDMin: 15 12:28:12 -991.112739 0.3196 MDMin: 16 12:28:14 -991.113435 0.4373 MDMin: 17 12:28:15 -991.114183 0.4944 MDMin: 18 12:28:16 -991.114721 0.6463 MDMin: 19 12:28:18 -991.114870 0.2077 MDMin: 20 12:28:19 -991.115304 0.2757 MDMin: 21 12:28:20 -991.115595 0.2480 MDMin: 22 12:28:21 -991.115782 0.1790 MDMin: 23 12:28:23 -991.116008 0.2199 MDMin: 24 12:28:24 -991.116270 0.3022 MDMin: 25 12:28:25 -991.116483 0.5663 MDMin: 26 12:28:26 -991.116652 0.6170 MDMin: 27 12:28:28 -991.116820 0.6882 MDMin: 28 12:28:29 -991.116998 0.6743 MDMin: 29 12:28:31 -991.117171 0.6446 MDMin: 30 12:28:32 -991.117367 0.6983 MDMin: 31 12:28:33 -991.117544 0.7561 MDMin: 32 12:28:35 -991.117712 0.8064 MDMin: 33 12:28:36 -991.117881 0.8167 MDMin: 34 12:28:38 -991.118057 0.7509 MDMin: 35 12:28:39 -991.118217 0.6728 MDMin: 36 12:28:40 -991.118366 1.0509 MDMin: 37 12:28:41 -991.118497 0.7430 MDMin: 38 12:28:42 -991.118922 0.6323 MDMin: 39 12:28:44 -991.118843 0.4202 MDMin: 40 12:28:45 -991.118778 0.3557 MDMin: 41 12:28:46 -991.118935 0.4871 MDMin: 42 12:28:47 -991.118903 0.8044 MDMin: 43 12:28:49 -991.118797 0.8656 MDMin: 44 12:28:50 -991.118850 0.6218 MDMin: 45 12:28:50 -991.118741 0.5571 MDMin: 46 12:28:51 -991.118577 0.5856 MDMin: 47 12:28:52 -991.118485 0.8185 MDMin: 48 12:28:53 -991.118453 0.4638 MDMin: 49 12:28:55 -991.118330 0.4156 MDMin: 50 12:28:56 -991.118133 0.3196 MDMin: 51 12:28:57 -991.117916 0.8314 MDMin: 52 12:28:59 -991.117871 0.5201 MDMin: 53 12:29:00 -991.117819 0.6851 MDMin: 54 12:29:01 -991.117703 0.8061 MDMin: 55 12:29:02 -991.117547 0.9108 MDMin: 56 12:29:04 -991.117512 0.5540 MDMin: 57 12:29:05 -991.117375 0.2489 MDMin: 58 12:29:07 -991.117248 0.3821 MDMin: 59 12:29:08 -991.117192 0.2398 MDMin: 60 12:29:09 -991.117106 0.2854 MDMin: 61 12:29:10 -991.116979 0.4149 MDMin: 62 12:29:11 -991.116860 0.6828 MDMin: 63 12:29:13 -991.116771 0.7738 MDMin: 64 12:29:14 -991.116687 0.5634 MDMin: 65 12:29:15 -991.116652 0.2883 MDMin: 66 12:29:15 -991.116522 0.1956 MDMin: 67 12:29:16 -991.116422 0.2847 MDMin: 68 12:29:18 -991.116382 0.0684 MDMin: 69 12:29:19 -991.116269 0.0590 MDMin: 70 12:29:20 -991.116092 0.0722 MDMin: 71 12:29:21 -991.115927 0.2018 MDMin: 72 12:29:22 -991.115884 0.0527 MDMin: 73 12:29:23 -991.115777 0.0562 MDMin: 74 12:29:24 -991.115624 0.1245 MDMin: 75 12:29:25 -991.115527 0.2215 MDMin: 76 12:29:26 -991.115495 0.0667 MDMin: 77 12:29:27 -991.115389 0.0713 MDMin: 78 12:29:29 -991.115254 0.1347 MDMin: 79 12:29:30 -991.115180 0.1462 MDMin: 80 12:29:30 -991.115146 0.0787 MDMin: 81 12:29:31 -991.114283 0.5320 MDMin: 82 12:29:32 -991.111533 0.6419 MDMin: 83 12:29:34 -991.106514 0.2863 MDMin: 84 12:29:36 -991.101370 0.5640 MDMin: 85 12:29:37 -991.099615 0.3354 MDMin: 86 12:29:38 -991.098516 0.2022 MDMin: 87 12:29:39 -991.096753 0.2262 MDMin: 88 12:29:40 -991.096089 0.2783 MDMin: 89 12:29:42 -991.098521 0.6957 MDMin: 90 12:29:43 -991.102178 0.7098 MDMin: 91 12:29:44 -991.107361 0.7477 MDMin: 92 12:29:46 -991.116971 0.6543 MDMin: 93 12:29:47 -991.132929 0.7801 MDMin: 94 12:29:48 -991.153758 0.7242 MDMin: 95 12:29:49 -991.179103 0.7595 MDMin: 96 12:29:51 -991.199905 0.8091 MDMin: 97 12:29:52 -991.209731 0.4192 MDMin: 98 12:29:53 -991.220095 0.4331 MDMin: 99 12:29:53 -991.229558 0.6907 MDMin: 100 12:29:54 -991.235728 0.8619 MDMin: 101 12:29:55 -991.239881 0.7680 MDMin: 102 12:29:56 -991.242995 0.6174 MDMin: 103 12:29:57 -991.247236 0.6517 MDMin: 104 12:29:59 -991.251733 0.8927 MDMin: 105 12:30:00 -991.254910 0.9323 MDMin: 106 12:30:01 -991.256678 0.8622 MDMin: 107 12:30:03 -991.260090 0.5883 MDMin: 108 12:30:05 -991.263389 0.5913 MDMin: 109 12:30:06 -991.266315 0.7635 MDMin: 110 12:30:07 -991.268528 0.6625 MDMin: 111 12:30:08 -991.270696 0.6215 MDMin: 112 12:30:09 -991.272116 0.7193 MDMin: 113 12:30:10 -991.270995 0.7659 MDMin: 114 12:30:11 -991.269137 0.5427 MDMin: 115 12:30:12 -991.267662 0.4023 MDMin: 116 12:30:14 -991.265562 0.5767 MDMin: 117 12:30:15 -991.262551 0.9616 MDMin: 118 12:30:16 -991.259334 0.8751 MDMin: 119 12:30:16 -991.258189 0.4374 MDMin: 120 12:30:17 -991.253841 0.2423 MDMin: 121 12:30:19 -991.250034 0.3594 MDMin: 122 12:30:20 -991.248289 0.3679 MDMin: 123 12:30:21 -991.244969 0.4909 MDMin: 124 12:30:22 -991.240200 0.4485 MDMin: 125 12:30:23 -991.235086 0.5579 MDMin: 126 12:30:24 -991.233818 0.0704 MDMin: 127 12:30:25 -991.228060 0.2211 MDMin: 128 12:30:25 -991.226330 0.0489 MDMin: 129 12:30:26 -991.223509 0.0477 MDMin: 130 12:30:27 -991.218945 0.0894 MDMin: 131 12:30:28 -991.215100 0.1626 MDMin: 132 12:30:29 -991.213425 0.0428 MDMin: 133 12:30:31 -991.210530 0.0414 MDMin: 134 12:30:32 -991.206051 0.0788 MDMin: 135 12:30:33 -991.202440 0.1443 MDMin: 136 12:30:34 -991.200874 0.0451 MDMin: 137 12:30:34 -991.198139 0.0470 MDMin: 138 12:30:35 -991.194102 0.0681 MDMin: 139 12:30:36 -991.190618 0.1344 MDMin: 140 12:30:37 -991.189071 0.0529 MDMin: 141 12:30:38 -991.186890 0.0541 MDMin: 142 12:30:39 -991.183490 0.0604 MDMin: 143 12:30:40 -991.180348 0.1174 MDMin: 144 12:30:41 -991.178767 0.0581 MDMin: 145 12:30:43 -991.176994 0.0587 MDMin: 146 12:30:44 -991.174178 0.0595 MDMin: 147 12:30:45 -991.171263 0.1085 MDMin: 148 12:30:46 -991.169635 0.0649 MDMin: 149 12:30:46 -991.168194 0.0599 MDMin: 150 12:30:48 -991.165821 0.0595 MDMin: 151 12:30:49 -991.162993 0.1009 MDMin: 152 12:30:49 -991.161244 0.0899 MDMin: 153 12:30:50 -991.160133 0.0567 MDMin: 154 12:30:50 -991.158010 0.0549 MDMin: 155 12:30:51 -991.155049 0.0893 MDMin: 156 12:30:52 -991.153045 0.1250 MDMin: 157 12:30:53 -991.152166 0.0484 MDMin: 158 12:30:54 -991.150220 0.0458 MDMin: 159 12:30:56 -991.147183 0.0624 MDMin: 160 12:30:56 -991.144463 0.1626 MDMin: 161 12:30:57 -991.143585 0.0428 MDMin: 162 12:30:59 -991.142494 0.0367 MDMin: 163 12:31:00 -991.140489 0.0483 MDMin: 164 12:31:01 -991.138169 0.1154 MDMin: 165 12:31:03 -991.137000 0.1001 MDMin: 166 12:31:04 -991.136318 0.0409 MDMin: 167 12:31:06 -991.134703 0.0423 MDMin: 168 12:31:08 -991.132228 0.0510 MDMin: 169 12:31:09 -991.129806 0.1728 MDMin: 170 12:31:10 -991.129012 0.0812 MDMin: 171 12:31:11 -991.128486 0.0501 MDMin: 172 12:31:12 -991.127080 0.0526 MDMin: 173 12:31:12 -991.124899 0.0572 MDMin: 174 12:31:14 -991.122138 0.0649 MDMin: 175 12:31:15 -991.119145 0.0770 MDMin: 176 12:31:16 -991.117357 0.2073 MDMin: 177 12:31:17 -991.117011 0.0894 MDMin: 178 12:31:19 -991.115909 0.0989 MDMin: 179 12:31:20 -991.114721 0.1123 MDMin: 180 12:31:21 -991.113970 0.1238 MDMin: 181 12:31:21 -991.113504 0.1324 MDMin: 182 12:31:23 -991.112819 0.1488 MDMin: 183 12:31:23 -991.111992 0.1757 MDMin: 184 12:31:24 -991.111380 0.2060 MDMin: 185 12:31:26 -991.111021 0.2297 MDMin: 186 12:31:27 -991.110604 0.2682 MDMin: 187 12:31:28 -991.110087 0.3379 MDMin: 188 12:31:30 -991.109627 0.4445 MDMin: 189 12:31:31 -991.109298 0.5024 MDMin: 190 12:31:33 -991.109017 0.4540 MDMin: 191 12:31:34 -991.108739 0.4227 MDMin: 192 12:31:35 -991.108494 0.4034 MDMin: 193 12:31:36 -991.108296 0.3868 MDMin: 194 12:31:37 -991.108126 0.3733 MDMin: 195 12:31:38 -991.107975 0.3559 MDMin: 196 12:31:39 -991.107862 0.3387 MDMin: 197 12:31:40 -991.107793 0.3192 MDMin: 198 12:31:41 -991.107759 0.2989 MDMin: 199 12:31:43 -991.107765 0.2729 MDMin: 200 12:31:44 -991.107821 0.2469 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 992.464185 Iterations: 15 Function evaluations: 31 Formation Energy: 3.680470968515124 Migration Energy: -0.6578926533492222 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:31:48 -2360.200519 1.9346 MDMin: 1 12:31:50 -2360.634056 1.6133 MDMin: 2 12:31:52 -2361.194257 0.9790 MDMin: 3 12:31:54 -2361.508981 0.7674 MDMin: 4 12:31:55 -2361.578131 1.1554 MDMin: 5 12:31:57 -2361.590881 0.6124 MDMin: 6 12:31:58 -2361.607362 0.5069 MDMin: 7 12:31:59 -2361.612000 0.3338 MDMin: 8 12:32:01 -2361.620921 0.3066 MDMin: 9 12:32:02 -2361.628210 0.3370 MDMin: 10 12:32:03 -2361.631841 0.4085 MDMin: 11 12:32:04 -2361.634052 0.5364 MDMin: 12 12:32:05 -2361.636586 0.8328 MDMin: 13 12:32:07 -2361.639023 0.4532 MDMin: 14 12:32:08 -2361.640556 0.3426 MDMin: 15 12:32:10 -2361.641172 0.2859 MDMin: 16 12:32:11 -2361.642381 0.2426 MDMin: 17 12:32:13 -2361.643817 0.3267 MDMin: 18 12:32:15 -2361.644714 0.4809 MDMin: 19 12:32:17 -2361.645092 0.5565 MDMin: 20 12:32:18 -2361.645496 0.2940 MDMin: 21 12:32:19 -2361.646021 0.3076 MDMin: 22 12:32:20 -2361.646298 0.2007 MDMin: 23 12:32:20 -2361.646564 0.2379 MDMin: 24 12:32:22 -2361.646919 0.3220 MDMin: 25 12:32:23 -2361.647257 0.6815 MDMin: 26 12:32:25 -2361.647510 0.7500 MDMin: 27 12:32:26 -2361.647740 0.6817 MDMin: 28 12:32:28 -2361.647958 0.7233 MDMin: 29 12:32:29 -2361.648161 0.7091 MDMin: 30 12:32:31 -2361.648348 0.7491 MDMin: 31 12:32:32 -2361.648525 0.7521 MDMin: 32 12:32:34 -2361.648694 0.6857 MDMin: 33 12:32:36 -2361.648856 0.6809 MDMin: 34 12:32:37 -2361.648994 0.5894 MDMin: 35 12:32:38 -2361.649118 0.6961 MDMin: 36 12:32:41 -2361.649230 0.6431 MDMin: 37 12:32:43 -2361.649406 0.3900 MDMin: 38 12:32:45 -2361.649458 0.4256 MDMin: 39 12:32:46 -2361.649465 0.2686 MDMin: 40 12:32:47 -2361.649467 0.4147 MDMin: 41 12:32:47 -2361.649489 0.2145 MDMin: 42 12:32:48 -2361.649485 0.1879 MDMin: 43 12:32:50 -2361.649465 0.2375 MDMin: 44 12:32:52 -2361.649443 0.3532 MDMin: 45 12:32:54 -2361.649435 0.2394 MDMin: 46 12:32:55 -2361.649418 0.1662 MDMin: 47 12:32:56 -2361.649388 0.2374 MDMin: 48 12:32:58 -2361.649353 0.3760 MDMin: 49 12:33:00 -2361.649329 0.3329 MDMin: 50 12:33:01 -2361.649306 0.3572 MDMin: 51 12:33:02 -2361.649271 0.5453 MDMin: 52 12:33:03 -2361.649228 0.7237 MDMin: 53 12:33:04 -2361.649186 0.7812 MDMin: 54 12:33:05 -2361.649175 0.5236 MDMin: 55 12:33:06 -2361.649124 0.4871 MDMin: 56 12:33:07 -2361.649091 0.4740 MDMin: 57 12:33:07 -2361.649067 0.2175 MDMin: 58 12:33:08 -2361.649022 0.2042 MDMin: 59 12:33:09 -2361.648960 0.5146 MDMin: 60 12:33:10 -2361.648922 0.5883 MDMin: 61 12:33:11 -2361.648902 0.1448 MDMin: 62 12:33:12 -2361.648852 0.1595 MDMin: 63 12:33:13 -2361.648769 0.1917 MDMin: 64 12:33:14 -2361.648669 0.5386 MDMin: 65 12:33:15 -2361.648625 0.7505 MDMin: 66 12:33:17 -2361.648601 0.4758 MDMin: 67 12:33:19 -2361.648563 0.6582 MDMin: 68 12:33:20 -2361.648514 0.8639 MDMin: 69 12:33:20 -2361.648466 0.5846 MDMin: 70 12:33:22 -2361.648381 0.4931 MDMin: 71 12:33:23 -2361.648333 0.4493 MDMin: 72 12:33:24 -2361.648303 0.4345 MDMin: 73 12:33:25 -2361.648248 0.3914 MDMin: 74 12:33:26 -2361.648173 0.3420 MDMin: 75 12:33:27 -2361.648129 0.4562 MDMin: 76 12:33:29 -2361.648109 0.2788 MDMin: 77 12:33:30 -2361.648054 0.2311 MDMin: 78 12:33:31 -2361.647968 0.3305 MDMin: 79 12:33:33 -2361.647876 0.7119 MDMin: 80 12:33:35 -2361.647819 0.4930 MDMin: 81 12:33:36 -2361.647785 0.5778 MDMin: 82 12:33:37 -2361.647756 0.3964 MDMin: 83 12:33:38 -2361.647703 0.3274 MDMin: 84 12:33:40 -2361.647644 0.4082 MDMin: 85 12:33:41 -2361.647619 0.2073 MDMin: 86 12:33:43 -2361.647595 0.2245 MDMin: 87 12:33:45 -2361.647549 0.2771 MDMin: 88 12:33:46 -2361.647493 0.4065 MDMin: 89 12:33:47 -2361.647464 0.5900 MDMin: 90 12:33:49 -2361.647454 0.8380 MDMin: 91 12:33:49 -2361.647430 0.4596 MDMin: 92 12:33:51 -2361.647437 0.3097 MDMin: 93 12:33:52 -2361.647446 0.2498 MDMin: 94 12:33:54 -2361.647439 0.1347 MDMin: 95 12:33:55 -2361.647462 0.2721 MDMin: 96 12:33:57 -2361.647535 0.2152 MDMin: 97 12:33:58 -2361.647593 0.0574 MDMin: 98 12:34:00 -2361.647805 0.0506 MDMin: 99 12:34:01 -2361.648571 0.0881 MDMin: 100 12:34:03 -2361.650574 0.3260 MDMin: 101 12:34:05 -2361.651935 0.1494 MDMin: 102 12:34:05 -2361.653160 0.1610 MDMin: 103 12:34:06 -2361.657977 0.1961 MDMin: 104 12:34:07 -2361.654915 0.4751 MDMin: 105 12:34:08 -2361.651410 0.5599 MDMin: 106 12:34:09 -2361.646190 0.4319 MDMin: 107 12:34:10 -2361.642110 0.5670 MDMin: 108 12:34:11 -2361.639991 0.3722 MDMin: 109 12:34:12 -2361.637628 0.3932 MDMin: 110 12:34:13 -2361.634650 0.3657 MDMin: 111 12:34:13 -2361.632216 0.4040 MDMin: 112 12:34:14 -2361.631019 0.3293 MDMin: 113 12:34:15 -2361.630180 0.3257 MDMin: 114 12:34:16 -2361.629469 0.3326 MDMin: 115 12:34:18 -2361.629654 0.5238 MDMin: 116 12:34:18 -2361.630787 0.7623 MDMin: 117 12:34:20 -2361.632809 0.5545 MDMin: 118 12:34:21 -2361.636218 0.7435 MDMin: 119 12:34:22 -2361.641871 0.9020 MDMin: 120 12:34:23 -2361.651449 0.8394 MDMin: 121 12:34:25 -2361.665485 0.8780 MDMin: 122 12:34:26 -2361.680094 0.7142 MDMin: 123 12:34:27 -2361.701412 0.5975 MDMin: 124 12:34:29 -2361.726742 0.5465 MDMin: 125 12:34:30 -2361.742146 0.6045 MDMin: 126 12:34:32 -2361.750261 0.5675 MDMin: 127 12:34:33 -2361.758603 0.5265 MDMin: 128 12:34:34 -2361.766762 0.5355 MDMin: 129 12:34:34 -2361.772290 0.5926 MDMin: 130 12:34:35 -2361.776036 0.6520 MDMin: 131 12:34:36 -2361.780305 0.6885 MDMin: 132 12:34:37 -2361.785034 0.6601 MDMin: 133 12:34:38 -2361.788882 0.8264 MDMin: 134 12:34:39 -2361.791975 0.9618 MDMin: 135 12:34:40 -2361.793703 0.8592 MDMin: 136 12:34:41 -2361.790872 0.6000 MDMin: 137 12:34:42 -2361.785435 0.4356 MDMin: 138 12:34:42 -2361.778940 0.5627 MDMin: 139 12:34:43 -2361.776167 0.3112 MDMin: 140 12:34:44 -2361.773279 0.2739 MDMin: 141 12:34:45 -2361.767949 0.2084 MDMin: 142 12:34:45 -2361.761689 0.4459 MDMin: 143 12:34:47 -2361.758539 0.2832 MDMin: 144 12:34:47 -2361.756077 0.2733 MDMin: 145 12:34:48 -2361.751102 0.3792 MDMin: 146 12:34:48 -2361.744481 0.7026 MDMin: 147 12:34:49 -2361.738750 0.6571 MDMin: 148 12:34:50 -2361.734628 0.8304 MDMin: 149 12:34:51 -2361.732278 0.4694 MDMin: 150 12:34:52 -2361.728246 0.2163 MDMin: 151 12:34:53 -2361.725218 0.1554 MDMin: 152 12:34:54 -2361.722402 0.0848 MDMin: 153 12:34:55 -2361.718315 0.1199 MDMin: 154 12:34:55 -2361.714015 0.1702 MDMin: 155 12:34:56 -2361.711324 0.1042 MDMin: 156 12:34:57 -2361.708617 0.0586 MDMin: 157 12:34:58 -2361.704516 0.0944 MDMin: 158 12:34:59 -2361.700253 0.1459 MDMin: 159 12:35:00 -2361.697726 0.0916 MDMin: 160 12:35:01 -2361.695321 0.0505 MDMin: 161 12:35:03 -2361.691497 0.0745 MDMin: 162 12:35:04 -2361.687289 0.1271 MDMin: 163 12:35:04 -2361.684835 0.0927 MDMin: 164 12:35:05 -2361.682860 0.0489 MDMin: 165 12:35:06 -2361.679409 0.0540 MDMin: 166 12:35:07 -2361.675141 0.1085 MDMin: 167 12:35:09 -2361.672613 0.1091 MDMin: 168 12:35:10 -2361.671151 0.0487 MDMin: 169 12:35:11 -2361.668076 0.0491 MDMin: 170 12:35:12 -2361.663645 0.0736 MDMin: 171 12:35:13 -2361.660489 0.1545 MDMin: 172 12:35:13 -2361.659414 0.0614 MDMin: 173 12:35:14 -2361.657327 0.0716 MDMin: 174 12:35:15 -2361.654469 0.0931 MDMin: 175 12:35:15 -2361.652672 0.1460 MDMin: 176 12:35:16 -2361.652427 0.1435 MDMin: 177 12:35:18 -2361.652611 0.1665 MDMin: 178 12:35:19 -2361.654276 0.2228 MDMin: 179 12:35:20 -2361.661072 0.3181 MDMin: 180 12:35:21 -2361.671017 0.2591 MDMin: 181 12:35:23 -2361.675564 0.2535 MDMin: 182 12:35:24 -2361.679052 0.2490 MDMin: 183 12:35:26 -2361.685332 0.2516 MDMin: 184 12:35:27 -2361.693887 0.2682 MDMin: 185 12:35:28 -2361.700307 0.2825 MDMin: 186 12:35:29 -2361.704435 0.2906 MDMin: 187 12:35:30 -2361.712357 0.3013 MDMin: 188 12:35:32 -2361.724478 0.3022 MDMin: 189 12:35:32 -2361.734589 0.2984 MDMin: 190 12:35:33 -2361.740053 0.2987 MDMin: 191 12:35:34 -2361.748775 0.3016 MDMin: 192 12:35:35 -2361.763200 0.3169 MDMin: 193 12:35:36 -2361.779184 0.3480 MDMin: 194 12:35:37 -2361.791094 0.3749 MDMin: 195 12:35:38 -2361.806165 0.4094 MDMin: 196 12:35:39 -2361.832693 0.4650 MDMin: 197 12:35:40 -2361.867824 0.4204 MDMin: 198 12:35:41 -2361.888827 0.3274 MDMin: 199 12:35:42 -2361.900355 0.2848 MDMin: 200 12:35:44 -2361.915392 0.2275 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2363.017326 Iterations: 14 Function evaluations: 28 Formation Energy: 3.6783695775516208 Migration Energy: -0.6783172951886627 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:35:52 -4619.718981 1.9327 MDMin: 1 12:35:53 -4620.152068 1.6151 MDMin: 2 12:35:54 -4620.713849 0.9790 MDMin: 3 12:35:55 -4621.029874 0.7683 MDMin: 4 12:35:57 -4621.099128 1.1581 MDMin: 5 12:35:59 -4621.111814 0.6153 MDMin: 6 12:36:01 -4621.128341 0.5086 MDMin: 7 12:36:02 -4621.132968 0.3352 MDMin: 8 12:36:04 -4621.141995 0.3053 MDMin: 9 12:36:07 -4621.149319 0.3321 MDMin: 10 12:36:08 -4621.152980 0.3938 MDMin: 11 12:36:09 -4621.155377 0.5192 MDMin: 12 12:36:10 -4621.158066 0.8093 MDMin: 13 12:36:11 -4621.160570 0.5083 MDMin: 14 12:36:13 -4621.162159 0.3637 MDMin: 15 12:36:15 -4621.162858 0.3039 MDMin: 16 12:36:16 -4621.164176 0.2367 MDMin: 17 12:36:17 -4621.165798 0.3109 MDMin: 18 12:36:18 -4621.166873 0.4566 MDMin: 19 12:36:20 -4621.167282 0.5327 MDMin: 20 12:36:21 -4621.167739 0.4389 MDMin: 21 12:36:22 -4621.168365 0.5108 MDMin: 22 12:36:24 -4621.168614 0.1885 MDMin: 23 12:36:25 -4621.169026 0.2326 MDMin: 24 12:36:26 -4621.169587 0.3977 MDMin: 25 12:36:28 -4621.170047 0.6837 MDMin: 26 12:36:29 -4621.170329 0.7875 MDMin: 27 12:36:30 -4621.170570 0.6797 MDMin: 28 12:36:31 -4621.170830 0.7019 MDMin: 29 12:36:32 -4621.171080 0.7286 MDMin: 30 12:36:33 -4621.171301 0.7542 MDMin: 31 12:36:34 -4621.171498 0.7375 MDMin: 32 12:36:35 -4621.171685 0.6659 MDMin: 33 12:36:37 -4621.171867 0.5517 MDMin: 34 12:36:38 -4621.172045 0.5097 MDMin: 35 12:36:39 -4621.172197 0.5798 MDMin: 36 12:36:41 -4621.172324 0.5742 MDMin: 37 12:36:42 -4621.172447 0.4146 MDMin: 38 12:36:42 -4621.172531 0.3341 MDMin: 39 12:36:43 -4621.172604 0.1613 MDMin: 40 12:36:45 -4621.172683 0.3103 MDMin: 41 12:36:46 -4621.172749 0.2514 MDMin: 42 12:36:49 -4621.172790 0.1479 MDMin: 43 12:36:50 -4621.172833 0.1451 MDMin: 44 12:36:51 -4621.172888 0.2131 MDMin: 45 12:36:52 -4621.172926 0.6208 MDMin: 46 12:36:53 -4621.172947 0.1772 MDMin: 47 12:36:54 -4621.172959 0.2164 MDMin: 48 12:36:56 -4621.172975 0.3216 MDMin: 49 12:36:57 -4621.172987 0.5540 MDMin: 50 12:36:58 -4621.172995 0.8138 MDMin: 51 12:36:59 -4621.173001 0.7140 MDMin: 52 12:37:00 -4621.173005 0.5250 MDMin: 53 12:37:02 -4621.173003 0.3023 MDMin: 54 12:37:03 -4621.172999 0.5582 MDMin: 55 12:37:04 -4621.172997 0.2190 MDMin: 56 12:37:05 -4621.172991 0.2076 MDMin: 57 12:37:06 -4621.172981 0.3728 MDMin: 58 12:37:07 -4621.172971 0.5280 MDMin: 59 12:37:08 -4621.172965 0.2132 MDMin: 60 12:37:10 -4621.172955 0.2367 MDMin: 61 12:37:11 -4621.172940 0.4597 MDMin: 62 12:37:12 -4621.172927 0.5709 MDMin: 63 12:37:13 -4621.172918 0.3019 MDMin: 64 12:37:15 -4621.172905 0.3581 MDMin: 65 12:37:16 -4621.172888 0.5909 MDMin: 66 12:37:17 -4621.172873 0.7604 MDMin: 67 12:37:17 -4621.172857 0.5098 MDMin: 68 12:37:18 -4621.172830 0.4001 MDMin: 69 12:37:19 -4621.172807 0.5119 MDMin: 70 12:37:21 -4621.172795 0.2579 MDMin: 71 12:37:22 -4621.172768 0.3103 MDMin: 72 12:37:23 -4621.172733 0.3970 MDMin: 73 12:37:24 -4621.172701 0.5562 MDMin: 74 12:37:25 -4621.172679 0.5594 MDMin: 75 12:37:26 -4621.172657 0.5089 MDMin: 76 12:37:27 -4621.172632 0.4593 MDMin: 77 12:37:28 -4621.172610 0.4341 MDMin: 78 12:37:30 -4621.172588 0.4018 MDMin: 79 12:37:31 -4621.172565 0.3771 MDMin: 80 12:37:32 -4621.172540 0.3440 MDMin: 81 12:37:33 -4621.172517 0.3184 MDMin: 82 12:37:35 -4621.172494 0.2875 MDMin: 83 12:37:36 -4621.172469 0.2835 MDMin: 84 12:37:37 -4621.172444 0.3109 MDMin: 85 12:37:38 -4621.172419 0.3039 MDMin: 86 12:37:39 -4621.172394 0.3134 MDMin: 87 12:37:40 -4621.172367 0.4387 MDMin: 88 12:37:41 -4621.172339 0.7010 MDMin: 89 12:37:42 -4621.172308 0.6112 MDMin: 90 12:37:43 -4621.172276 0.7581 MDMin: 91 12:37:44 -4621.172266 0.4870 MDMin: 92 12:37:45 -4621.172225 0.3352 MDMin: 93 12:37:47 -4621.172194 0.4886 MDMin: 94 12:37:48 -4621.172177 0.1931 MDMin: 95 12:37:49 -4621.172148 0.1857 MDMin: 96 12:37:50 -4621.172107 0.3253 MDMin: 97 12:37:51 -4621.172078 0.4862 MDMin: 98 12:37:52 -4621.172063 0.3224 MDMin: 99 12:37:53 -4621.172044 0.4402 MDMin: 100 12:37:54 -4621.172026 0.7326 MDMin: 101 12:37:56 -4621.172024 0.6168 MDMin: 102 12:37:57 -4621.172045 0.4839 MDMin: 103 12:37:58 -4621.172066 0.2650 MDMin: 104 12:37:59 -4621.172174 0.1856 MDMin: 105 12:38:00 -4621.172457 0.3921 MDMin: 106 12:38:02 -4621.172699 0.1387 MDMin: 107 12:38:03 -4621.173118 0.0912 MDMin: 108 12:38:04 -4621.174267 0.1648 MDMin: 109 12:38:05 -4621.170776 0.4723 MDMin: 110 12:38:06 -4621.168600 0.5307 MDMin: 111 12:38:07 -4621.164550 0.2503 MDMin: 112 12:38:08 -4621.160065 0.4720 MDMin: 113 12:38:09 -4621.158034 0.3833 MDMin: 114 12:38:11 -4621.156790 0.3962 MDMin: 115 12:38:12 -4621.154514 0.4260 MDMin: 116 12:38:13 -4621.151979 0.5527 MDMin: 117 12:38:14 -4621.150752 0.9513 MDMin: 118 12:38:15 -4621.150495 0.4189 MDMin: 119 12:38:16 -4621.150453 0.4434 MDMin: 120 12:38:17 -4621.151667 0.5440 MDMin: 121 12:38:18 -4621.154987 1.0302 MDMin: 122 12:38:19 -4621.159283 1.0541 MDMin: 123 12:38:20 -4621.163086 0.7003 MDMin: 124 12:38:22 -4621.174152 0.6857 MDMin: 125 12:38:23 -4621.200198 0.8970 MDMin: 126 12:38:24 -4621.233259 1.4421 MDMin: 127 12:38:25 -4621.244415 0.5913 MDMin: 128 12:38:26 -4621.259460 0.4962 MDMin: 129 12:38:27 -4621.276447 0.5897 MDMin: 130 12:38:28 -4621.286836 1.1847 MDMin: 131 12:38:29 -4621.290843 0.6715 MDMin: 132 12:38:30 -4621.294741 0.6844 MDMin: 133 12:38:31 -4621.300763 0.4956 MDMin: 134 12:38:32 -4621.306908 1.0194 MDMin: 135 12:38:33 -4621.310130 0.7465 MDMin: 136 12:38:34 -4621.312799 0.6872 MDMin: 137 12:38:35 -4621.315567 0.9712 MDMin: 138 12:38:36 -4621.312424 0.8756 MDMin: 139 12:38:37 -4621.310243 0.6160 MDMin: 140 12:38:39 -4621.306532 0.6597 MDMin: 141 12:38:40 -4621.303067 0.6404 MDMin: 142 12:38:41 -4621.300444 0.6274 MDMin: 143 12:38:42 -4621.297309 0.5776 MDMin: 144 12:38:43 -4621.293823 0.5025 MDMin: 145 12:38:44 -4621.290901 0.4297 MDMin: 146 12:38:45 -4621.288305 0.3672 MDMin: 147 12:38:47 -4621.284933 0.2890 MDMin: 148 12:38:48 -4621.281168 0.2571 MDMin: 149 12:38:49 -4621.278214 0.2978 MDMin: 150 12:38:50 -4621.275467 0.3606 MDMin: 151 12:38:51 -4621.271872 0.5200 MDMin: 152 12:38:52 -4621.267811 0.8811 MDMin: 153 12:38:53 -4621.263892 0.5045 MDMin: 154 12:38:55 -4621.261682 0.5346 MDMin: 155 12:38:56 -4621.258484 0.6722 MDMin: 156 12:38:57 -4621.254247 0.2994 MDMin: 157 12:38:58 -4621.252450 0.1324 MDMin: 158 12:38:59 -4621.249735 0.0944 MDMin: 159 12:39:00 -4621.245162 0.1083 MDMin: 160 12:39:01 -4621.241450 0.1698 MDMin: 161 12:39:02 -4621.239904 0.0571 MDMin: 162 12:39:03 -4621.236540 0.0567 MDMin: 163 12:39:05 -4621.231180 0.0772 MDMin: 164 12:39:06 -4621.226649 0.1841 MDMin: 165 12:39:07 -4621.225241 0.0581 MDMin: 166 12:39:08 -4621.222464 0.0578 MDMin: 167 12:39:08 -4621.217919 0.0630 MDMin: 168 12:39:09 -4621.213702 0.1505 MDMin: 169 12:39:10 -4621.212225 0.0597 MDMin: 170 12:39:12 -4621.210480 0.0591 MDMin: 171 12:39:13 -4621.207259 0.0603 MDMin: 172 12:39:14 -4621.203513 0.1067 MDMin: 173 12:39:15 -4621.201635 0.0919 MDMin: 174 12:39:17 -4621.200533 0.0609 MDMin: 175 12:39:17 -4621.197909 0.0617 MDMin: 176 12:39:19 -4621.193879 0.0623 MDMin: 177 12:39:20 -4621.189974 0.1555 MDMin: 178 12:39:21 -4621.188768 0.0680 MDMin: 179 12:39:22 -4621.187949 0.0646 MDMin: 180 12:39:23 -4621.185785 0.0655 MDMin: 181 12:39:23 -4621.182474 0.0675 MDMin: 182 12:39:24 -4621.178466 0.0705 MDMin: 183 12:39:25 -4621.174882 0.1645 MDMin: 184 12:39:26 -4621.174105 0.1561 MDMin: 185 12:39:28 -4621.173815 0.0775 MDMin: 186 12:39:29 -4621.173029 0.0928 MDMin: 187 12:39:31 -4621.172705 0.1213 MDMin: 188 12:39:32 -4621.173305 0.1542 MDMin: 189 12:39:33 -4621.174040 0.1687 MDMin: 190 12:39:34 -4621.176402 0.2151 MDMin: 191 12:39:36 -4621.183729 0.3133 MDMin: 192 12:39:38 -4621.195314 0.2521 MDMin: 193 12:39:39 -4621.200627 0.2475 MDMin: 194 12:39:40 -4621.203900 0.2421 MDMin: 195 12:39:41 -4621.210451 0.2405 MDMin: 196 12:39:42 -4621.219999 0.2519 MDMin: 197 12:39:43 -4621.227776 0.2861 MDMin: 198 12:39:45 -4621.231541 0.2702 MDMin: 199 12:39:46 -4621.238277 0.2786 MDMin: 200 12:39:47 -4621.249337 0.2837 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4622.544708 Iterations: 14 Function evaluations: 28 Formation Energy: 3.6776771685808853 Migration Energy: -0.6815615983268799 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, -0.6578926533492222, 3.680470968515124] [4, -0.6783172951886627, 3.6783695775516208] [5, -0.6815615983268799, 3.6776771685808853] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [-0.6578926533492222, -0.6783172951886627] Fitting Results: (array([-0.69322176, 0.95388598]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [-0.6783172951886627, -0.6815615983268799] Fitting Results: (array([-0.68496546, 0.42548238]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [-0.6578926533492222, -0.6783172951886627, -0.6815615983268799] Fitting Results: (array([-0.68968212, 0.84525387]), array([5.47347562e-06]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.680470968515124, 3.6783695775516208] Fitting Results: (array([3.67683613, 0.09814064]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.6783695775516208, 3.6776771685808853] Fitting Results: (array([3.67695071, 0.09080773]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.680470968515124, 3.6783695775516208, 3.6776771685808853] Fitting Results: (array([3.67688525, 0.0966331 ]), array([1.05410435e-09]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [-0.6849654573571402, 0.004716665467043746] Vacancy Formation Energy: [3.6769507067099476, 6.545537012891955e-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" -0.6849654573571402 "source-unit" "eV" "source-std-uncert-value" 0.004716665467043746 } "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" [ "diamond" ] } "host-a" { "source-value" 5.430477373301983 "source-unit" "angstrom" } "host-b" { "source-value" 5.430477373301983 "source-unit" "angstrom" } "host-c" { "source-value" 5.430477373301983 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 3.6769507067099476 "source-unit" "eV" "source-std-uncert-value" 6.545537012891955e-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" [ "diamond" ] } "host-a" { "source-value" 5.430477373301983 "source-unit" "angstrom" } "host-b" { "source-value" 5.430477373301983 "source-unit" "angstrom" } "host-c" { "source-value" 5.430477373301983 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -37.04136795340753 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.430477373301983 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430477373301983 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430477373301983 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } ]