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: Zn IMD_EAM_Schopf_MgZn__MO_710767216198_002 hcp [2.76728834622, 4.7767191669799995] 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 23:03:53 -274.207691 0.9691 MDMin: 1 23:03:53 -274.279022 0.8161 MDMin: 2 23:03:53 -274.420243 0.5017 MDMin: 3 23:03:54 -274.525463 0.2313 MDMin: 4 23:03:54 -274.577646 0.0945 MDMin: 5 23:03:54 -274.601049 0.0748 MDMin: 6 23:03:54 -274.612889 0.1028 MDMin: 7 23:03:54 -274.619156 0.1181 MDMin: 8 23:03:54 -274.622405 0.0443 MDMin: 9 23:03:54 -274.624872 0.0396 MDMin: 10 23:03:55 -274.627458 0.0348 MDMin: 11 23:03:55 -274.629991 0.0356 MDMin: 12 23:03:55 -274.632404 0.0742 MDMin: 13 23:03:55 -274.634003 0.0895 MDMin: 14 23:03:55 -274.634830 0.0238 MDMin: 15 23:03:55 -274.635640 0.0230 MDMin: 16 23:03:55 -274.636525 0.0219 MDMin: 17 23:03:55 -274.637578 0.0206 MDMin: 18 23:03:56 -274.638611 0.0190 MDMin: 19 23:03:56 -274.639720 0.0200 MDMin: 20 23:03:56 -274.640652 0.0428 MDMin: 21 23:03:56 -274.641232 0.0596 MDMin: 22 23:03:56 -274.641354 0.0294 MDMin: 23 23:03:56 -274.641562 0.0133 MDMin: 24 23:03:56 -274.641796 0.0128 MDMin: 25 23:03:56 -274.642100 0.0121 MDMin: 26 23:03:57 -274.642401 0.0113 MDMin: 27 23:03:57 -274.642759 0.0104 MDMin: 28 23:03:57 -274.643077 0.0095 MDMin: 29 23:03:57 -274.643424 0.0185 MDMin: 30 23:03:57 -274.643627 0.0474 MDMin: 31 23:03:57 -274.643667 0.0211 MDMin: 32 23:03:57 -274.643741 0.0073 MDMin: 33 23:03:57 -274.643827 0.0070 MDMin: 34 23:03:58 -274.643916 0.0066 MDMin: 35 23:03:58 -274.644017 0.0063 MDMin: 36 23:03:58 -274.644130 0.0058 MDMin: 37 23:03:58 -274.644234 0.0061 MDMin: 38 23:03:58 -274.644348 0.0157 MDMin: 39 23:03:59 -274.644411 0.0223 MDMin: 40 23:03:59 -274.644436 0.0044 MDMin: 41 23:03:59 -274.644473 0.0043 MDMin: 42 23:03:59 -274.644506 0.0041 MDMin: 43 23:03:59 -274.644549 0.0039 MDMin: 44 23:03:59 -274.644595 0.0036 MDMin: 45 23:03:59 -274.644638 0.0034 MDMin: 46 23:04:00 -274.644689 0.0046 MDMin: 47 23:04:00 -274.644724 0.0119 MDMin: 48 23:04:00 -274.644756 0.0121 MDMin: 49 23:04:00 -274.644768 0.0029 MDMin: 50 23:04:00 -274.644777 0.0027 MDMin: 51 23:04:00 -274.644797 0.0029 MDMin: 52 23:04:00 -274.644808 0.0027 MDMin: 53 23:04:01 -274.644832 0.0027 MDMin: 54 23:04:01 -274.644843 0.0025 MDMin: 55 23:04:01 -274.644870 0.0024 MDMin: 56 23:04:01 -274.644880 0.0028 MDMin: 57 23:04:01 -274.644903 0.0023 MDMin: 58 23:04:01 -274.644915 0.0050 MDMin: 59 23:04:01 -274.644928 0.0082 MDMin: 60 23:04:01 -274.644935 0.0023 MDMin: 61 23:04:02 -274.644937 0.0021 MDMin: 62 23:04:02 -274.644944 0.0022 MDMin: 63 23:04:02 -274.644945 0.0021 MDMin: 64 23:04:02 -274.644954 0.0021 MDMin: 65 23:04:02 -274.644954 0.0020 MDMin: 66 23:04:02 -274.644964 0.0019 MDMin: 67 23:04:03 -274.644964 0.0022 MDMin: 68 23:04:03 -274.644973 0.0018 MDMin: 69 23:04:03 -274.644974 0.0021 MDMin: 70 23:04:03 -274.644980 0.0018 MDMin: 71 23:04:03 -274.644983 0.0020 MDMin: 72 23:04:04 -274.644986 0.0018 MDMin: 73 23:04:04 -274.644989 0.0019 MDMin: 74 23:04:04 -274.644990 0.0018 MDMin: 75 23:04:04 -274.644993 0.0019 MDMin: 76 23:04:04 -274.644993 0.0017 MDMin: 77 23:04:04 -274.644997 0.0018 MDMin: 78 23:04:05 -274.644996 0.0017 MDMin: 79 23:04:05 -274.644999 0.0016 MDMin: 80 23:04:05 -274.644998 0.0019 MDMin: 81 23:04:05 -274.645002 0.0016 MDMin: 82 23:04:05 -274.645001 0.0018 MDMin: 83 23:04:05 -274.645003 0.0016 MDMin: 84 23:04:05 -274.645003 0.0018 MDMin: 85 23:04:05 -274.645005 0.0016 MDMin: 86 23:04:05 -274.645005 0.0018 MDMin: 87 23:04:06 -274.645006 0.0016 MDMin: 88 23:04:06 -274.645006 0.0017 MDMin: 89 23:04:06 -274.645006 0.0016 MDMin: 90 23:04:06 -274.645007 0.0017 MDMin: 91 23:04:06 -274.645007 0.0016 MDMin: 92 23:04:06 -274.645008 0.0017 MDMin: 93 23:04:06 -274.645007 0.0016 MDMin: 94 23:04:06 -274.645009 0.0015 MDMin: 95 23:04:07 -274.645007 0.0018 MDMin: 96 23:04:07 -274.645010 0.0017 MDMin: 97 23:04:07 -274.645007 0.0016 MDMin: 98 23:04:07 -274.645010 0.0015 MDMin: 99 23:04:07 -274.645009 0.0017 MDMin: 100 23:04:07 -274.645011 0.0015 MDMin: 101 23:04:07 -274.645010 0.0017 MDMin: 102 23:04:07 -274.645011 0.0015 MDMin: 103 23:04:07 -274.645011 0.0017 MDMin: 104 23:04:08 -274.645011 0.0015 MDMin: 105 23:04:08 -274.645011 0.0017 MDMin: 106 23:04:08 -274.645011 0.0015 MDMin: 107 23:04:08 -274.645012 0.0016 MDMin: 108 23:04:08 -274.645011 0.0015 MDMin: 109 23:04:08 -274.645012 0.0016 MDMin: 110 23:04:09 -274.645011 0.0015 MDMin: 111 23:04:09 -274.645012 0.0016 MDMin: 112 23:04:09 -274.645011 0.0015 MDMin: 113 23:04:09 -274.645012 0.0014 MDMin: 114 23:04:09 -274.645011 0.0017 MDMin: 115 23:04:09 -274.645012 0.0016 MDMin: 116 23:04:09 -274.645011 0.0015 MDMin: 117 23:04:09 -274.645012 0.0015 MDMin: 118 23:04:10 -274.645011 0.0017 MDMin: 119 23:04:10 -274.645012 0.0014 MDMin: 120 23:04:10 -274.645012 0.0016 MDMin: 121 23:04:10 -274.645012 0.0014 MDMin: 122 23:04:10 -274.645012 0.0016 MDMin: 123 23:04:10 -274.645012 0.0014 MDMin: 124 23:04:10 -274.645012 0.0016 MDMin: 125 23:04:10 -274.645012 0.0014 MDMin: 126 23:04:11 -274.645012 0.0016 MDMin: 127 23:04:11 -274.645012 0.0014 MDMin: 128 23:04:11 -274.645012 0.0016 MDMin: 129 23:04:11 -274.645012 0.0014 MDMin: 130 23:04:11 -274.645012 0.0016 MDMin: 131 23:04:11 -274.645012 0.0014 MDMin: 132 23:04:12 -274.645013 0.0016 MDMin: 133 23:04:12 -274.645012 0.0014 MDMin: 134 23:04:12 -274.645013 0.0014 MDMin: 135 23:04:12 -274.645011 0.0016 MDMin: 136 23:04:12 -274.645012 0.0016 MDMin: 137 23:04:12 -274.645011 0.0015 MDMin: 138 23:04:12 -274.645012 0.0014 MDMin: 139 23:04:12 -274.645011 0.0016 MDMin: 140 23:04:13 -274.645012 0.0014 MDMin: 141 23:04:13 -274.645011 0.0016 MDMin: 142 23:04:13 -274.645012 0.0014 MDMin: 143 23:04:13 -274.645011 0.0016 MDMin: 144 23:04:13 -274.645012 0.0014 MDMin: 145 23:04:13 -274.645012 0.0016 MDMin: 146 23:04:13 -274.645012 0.0014 MDMin: 147 23:04:14 -274.645012 0.0016 MDMin: 148 23:04:14 -274.645012 0.0014 MDMin: 149 23:04:14 -274.645012 0.0016 MDMin: 150 23:04:14 -274.645011 0.0014 MDMin: 151 23:04:14 -274.645012 0.0016 MDMin: 152 23:04:14 -274.645011 0.0014 MDMin: 153 23:04:14 -274.645012 0.0016 MDMin: 154 23:04:15 -274.645011 0.0014 MDMin: 155 23:04:15 -274.645012 0.0015 MDMin: 156 23:04:15 -274.645011 0.0014 MDMin: 157 23:04:15 -274.645012 0.0014 MDMin: 158 23:04:15 -274.645010 0.0016 MDMin: 159 23:04:15 -274.645011 0.0016 MDMin: 160 23:04:15 -274.645010 0.0014 MDMin: 161 23:04:15 -274.645011 0.0014 MDMin: 162 23:04:15 -274.645010 0.0016 MDMin: 163 23:04:16 -274.645011 0.0015 MDMin: 164 23:04:16 -274.645010 0.0015 MDMin: 165 23:04:16 -274.645010 0.0014 MDMin: 166 23:04:16 -274.645010 0.0016 MDMin: 167 23:04:16 -274.645011 0.0014 MDMin: 168 23:04:17 -274.645010 0.0016 MDMin: 169 23:04:17 -274.645010 0.0014 MDMin: 170 23:04:17 -274.645010 0.0015 MDMin: 171 23:04:17 -274.645010 0.0014 MDMin: 172 23:04:17 -274.645010 0.0015 MDMin: 173 23:04:17 -274.645010 0.0014 MDMin: 174 23:04:17 -274.645010 0.0015 MDMin: 175 23:04:17 -274.645010 0.0014 MDMin: 176 23:04:18 -274.645010 0.0015 MDMin: 177 23:04:18 -274.645010 0.0014 MDMin: 178 23:04:18 -274.645010 0.0015 MDMin: 179 23:04:18 -274.645009 0.0014 MDMin: 180 23:04:18 -274.645010 0.0014 MDMin: 181 23:04:18 -274.645009 0.0016 MDMin: 182 23:04:18 -274.645009 0.0015 MDMin: 183 23:04:18 -274.645009 0.0014 MDMin: 184 23:04:18 -274.645009 0.0014 MDMin: 185 23:04:18 -274.645008 0.0016 MDMin: 186 23:04:19 -274.645009 0.0015 MDMin: 187 23:04:19 -274.645008 0.0014 MDMin: 188 23:04:19 -274.645009 0.0014 MDMin: 189 23:04:19 -274.645008 0.0015 MDMin: 190 23:04:19 -274.645009 0.0014 MDMin: 191 23:04:19 -274.645008 0.0015 MDMin: 192 23:04:19 -274.645009 0.0014 MDMin: 193 23:04:19 -274.645008 0.0015 MDMin: 194 23:04:19 -274.645008 0.0014 MDMin: 195 23:04:20 -274.645008 0.0015 MDMin: 196 23:04:20 -274.645008 0.0014 MDMin: 197 23:04:20 -274.645008 0.0015 MDMin: 198 23:04:20 -274.645008 0.0014 MDMin: 199 23:04:20 -274.645008 0.0015 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 274.642454 Iterations: 15 Function evaluations: 30 Formation Energy: 0.083811343998 Migration Energy: 0.189896222125 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:04:23 -475.151770 0.9682 MDMin: 1 23:04:23 -475.223092 0.8159 MDMin: 2 23:04:23 -475.364261 0.5007 MDMin: 3 23:04:23 -475.469236 0.2300 MDMin: 4 23:04:23 -475.521326 0.0950 MDMin: 5 23:04:24 -475.545046 0.0749 MDMin: 6 23:04:24 -475.557230 0.1032 MDMin: 7 23:04:24 -475.563558 0.1252 MDMin: 8 23:04:24 -475.566705 0.0439 MDMin: 9 23:04:24 -475.569160 0.0396 MDMin: 10 23:04:24 -475.571775 0.0349 MDMin: 11 23:04:25 -475.574369 0.0302 MDMin: 12 23:04:25 -475.576947 0.0650 MDMin: 13 23:04:25 -475.578771 0.0954 MDMin: 14 23:04:25 -475.579663 0.0226 MDMin: 15 23:04:25 -475.580458 0.0219 MDMin: 16 23:04:25 -475.581358 0.0210 MDMin: 17 23:04:26 -475.582365 0.0198 MDMin: 18 23:04:26 -475.583468 0.0184 MDMin: 19 23:04:26 -475.584554 0.0204 MDMin: 20 23:04:26 -475.585606 0.0383 MDMin: 21 23:04:26 -475.586248 0.0580 MDMin: 22 23:04:26 -475.586452 0.0176 MDMin: 23 23:04:26 -475.586753 0.0129 MDMin: 24 23:04:27 -475.587079 0.0123 MDMin: 25 23:04:27 -475.587471 0.0117 MDMin: 26 23:04:27 -475.587892 0.0109 MDMin: 27 23:04:27 -475.588329 0.0100 MDMin: 28 23:04:27 -475.588778 0.0171 MDMin: 29 23:04:27 -475.589139 0.0453 MDMin: 30 23:04:28 -475.589307 0.0217 MDMin: 31 23:04:28 -475.589408 0.0079 MDMin: 32 23:04:28 -475.589520 0.0076 MDMin: 33 23:04:28 -475.589676 0.0073 MDMin: 34 23:04:28 -475.589833 0.0070 MDMin: 35 23:04:28 -475.590030 0.0066 MDMin: 36 23:04:28 -475.590213 0.0061 MDMin: 37 23:04:29 -475.590431 0.0056 MDMin: 38 23:04:29 -475.590614 0.0081 MDMin: 39 23:04:29 -475.590807 0.0268 MDMin: 40 23:04:29 -475.590877 0.0190 MDMin: 41 23:04:29 -475.590912 0.0064 MDMin: 42 23:04:29 -475.590953 0.0048 MDMin: 43 23:04:30 -475.590999 0.0045 MDMin: 44 23:04:30 -475.591060 0.0046 MDMin: 45 23:04:30 -475.591121 0.0043 MDMin: 46 23:04:30 -475.591198 0.0042 MDMin: 47 23:04:30 -475.591264 0.0040 MDMin: 48 23:04:30 -475.591348 0.0039 MDMin: 49 23:04:30 -475.591411 0.0074 MDMin: 50 23:04:31 -475.591482 0.0165 MDMin: 51 23:04:31 -475.591504 0.0059 MDMin: 52 23:04:31 -475.591525 0.0034 MDMin: 53 23:04:31 -475.591539 0.0032 MDMin: 54 23:04:31 -475.591569 0.0033 MDMin: 55 23:04:31 -475.591588 0.0031 MDMin: 56 23:04:32 -475.591624 0.0032 MDMin: 57 23:04:32 -475.591644 0.0030 MDMin: 58 23:04:32 -475.591682 0.0030 MDMin: 59 23:04:32 -475.591700 0.0030 MDMin: 60 23:04:32 -475.591735 0.0060 MDMin: 61 23:04:32 -475.591743 0.0072 MDMin: 62 23:04:32 -475.591755 0.0025 MDMin: 63 23:04:33 -475.591767 0.0027 MDMin: 64 23:04:33 -475.591772 0.0025 MDMin: 65 23:04:33 -475.591787 0.0026 MDMin: 66 23:04:33 -475.591792 0.0025 MDMin: 67 23:04:33 -475.591810 0.0025 MDMin: 68 23:04:33 -475.591814 0.0024 MDMin: 69 23:04:34 -475.591832 0.0024 MDMin: 70 23:04:34 -475.591834 0.0023 MDMin: 71 23:04:34 -475.591850 0.0021 MDMin: 72 23:04:34 -475.591850 0.0027 MDMin: 73 23:04:34 -475.591865 0.0033 MDMin: 74 23:04:34 -475.591865 0.0026 MDMin: 75 23:04:34 -475.591873 0.0020 MDMin: 76 23:04:35 -475.591872 0.0023 MDMin: 77 23:04:35 -475.591879 0.0020 MDMin: 78 23:04:35 -475.591879 0.0022 MDMin: 79 23:04:35 -475.591885 0.0020 MDMin: 80 23:04:35 -475.591886 0.0022 MDMin: 81 23:04:35 -475.591890 0.0020 MDMin: 82 23:04:35 -475.591892 0.0021 MDMin: 83 23:04:36 -475.591895 0.0020 MDMin: 84 23:04:36 -475.591897 0.0021 MDMin: 85 23:04:36 -475.591899 0.0020 MDMin: 86 23:04:36 -475.591902 0.0020 MDMin: 87 23:04:36 -475.591902 0.0020 MDMin: 88 23:04:36 -475.591905 0.0020 MDMin: 89 23:04:37 -475.591905 0.0019 MDMin: 90 23:04:37 -475.591909 0.0020 MDMin: 91 23:04:37 -475.591907 0.0019 MDMin: 92 23:04:37 -475.591911 0.0019 MDMin: 93 23:04:37 -475.591909 0.0019 MDMin: 94 23:04:37 -475.591913 0.0017 MDMin: 95 23:04:37 -475.591910 0.0021 MDMin: 96 23:04:38 -475.591914 0.0017 MDMin: 97 23:04:38 -475.591912 0.0020 MDMin: 98 23:04:38 -475.591916 0.0017 MDMin: 99 23:04:38 -475.591914 0.0020 MDMin: 100 23:04:38 -475.591917 0.0018 MDMin: 101 23:04:38 -475.591915 0.0019 MDMin: 102 23:04:39 -475.591917 0.0018 MDMin: 103 23:04:39 -475.591916 0.0019 MDMin: 104 23:04:39 -475.591918 0.0018 MDMin: 105 23:04:39 -475.591917 0.0019 MDMin: 106 23:04:39 -475.591918 0.0018 MDMin: 107 23:04:39 -475.591918 0.0019 MDMin: 108 23:04:39 -475.591919 0.0018 MDMin: 109 23:04:40 -475.591918 0.0018 MDMin: 110 23:04:40 -475.591919 0.0018 MDMin: 111 23:04:40 -475.591919 0.0018 MDMin: 112 23:04:40 -475.591919 0.0017 MDMin: 113 23:04:40 -475.591919 0.0018 MDMin: 114 23:04:40 -475.591919 0.0017 MDMin: 115 23:04:41 -475.591920 0.0018 MDMin: 116 23:04:41 -475.591919 0.0017 MDMin: 117 23:04:41 -475.591920 0.0018 MDMin: 118 23:04:41 -475.591919 0.0017 MDMin: 119 23:04:41 -475.591920 0.0018 MDMin: 120 23:04:41 -475.591919 0.0017 MDMin: 121 23:04:41 -475.591921 0.0018 MDMin: 122 23:04:42 -475.591919 0.0017 MDMin: 123 23:04:42 -475.591921 0.0018 MDMin: 124 23:04:42 -475.591919 0.0017 MDMin: 125 23:04:42 -475.591921 0.0016 MDMin: 126 23:04:42 -475.591919 0.0019 MDMin: 127 23:04:42 -475.591921 0.0018 MDMin: 128 23:04:43 -475.591918 0.0018 MDMin: 129 23:04:43 -475.591920 0.0017 MDMin: 130 23:04:43 -475.591919 0.0019 MDMin: 131 23:04:43 -475.591921 0.0016 MDMin: 132 23:04:43 -475.591919 0.0018 MDMin: 133 23:04:43 -475.591921 0.0017 MDMin: 134 23:04:43 -475.591919 0.0018 MDMin: 135 23:04:44 -475.591920 0.0016 MDMin: 136 23:04:44 -475.591919 0.0018 MDMin: 137 23:04:44 -475.591921 0.0016 MDMin: 138 23:04:44 -475.591919 0.0018 MDMin: 139 23:04:44 -475.591921 0.0016 MDMin: 140 23:04:44 -475.591920 0.0018 MDMin: 141 23:04:44 -475.591921 0.0016 MDMin: 142 23:04:45 -475.591920 0.0018 MDMin: 143 23:04:45 -475.591920 0.0016 MDMin: 144 23:04:45 -475.591920 0.0018 MDMin: 145 23:04:45 -475.591920 0.0016 MDMin: 146 23:04:45 -475.591920 0.0017 MDMin: 147 23:04:45 -475.591920 0.0016 MDMin: 148 23:04:46 -475.591919 0.0017 MDMin: 149 23:04:46 -475.591920 0.0016 MDMin: 150 23:04:46 -475.591919 0.0017 MDMin: 151 23:04:46 -475.591920 0.0016 MDMin: 152 23:04:46 -475.591919 0.0017 MDMin: 153 23:04:46 -475.591919 0.0016 MDMin: 154 23:04:46 -475.591919 0.0017 MDMin: 155 23:04:47 -475.591919 0.0016 MDMin: 156 23:04:47 -475.591919 0.0017 MDMin: 157 23:04:47 -475.591919 0.0016 MDMin: 158 23:04:47 -475.591919 0.0017 MDMin: 159 23:04:47 -475.591919 0.0016 MDMin: 160 23:04:47 -475.591919 0.0017 MDMin: 161 23:04:48 -475.591919 0.0016 MDMin: 162 23:04:48 -475.591919 0.0017 MDMin: 163 23:04:48 -475.591918 0.0016 MDMin: 164 23:04:48 -475.591919 0.0017 MDMin: 165 23:04:48 -475.591918 0.0016 MDMin: 166 23:04:48 -475.591919 0.0017 MDMin: 167 23:04:48 -475.591918 0.0016 MDMin: 168 23:04:49 -475.591919 0.0016 MDMin: 169 23:04:49 -475.591917 0.0018 MDMin: 170 23:04:49 -475.591918 0.0017 MDMin: 171 23:04:49 -475.591917 0.0017 MDMin: 172 23:04:49 -475.591918 0.0016 MDMin: 173 23:04:49 -475.591917 0.0018 MDMin: 174 23:04:49 -475.591918 0.0017 MDMin: 175 23:04:50 -475.591916 0.0017 MDMin: 176 23:04:50 -475.591917 0.0016 MDMin: 177 23:04:50 -475.591916 0.0017 MDMin: 178 23:04:50 -475.591918 0.0016 MDMin: 179 23:04:50 -475.591916 0.0017 MDMin: 180 23:04:50 -475.591917 0.0016 MDMin: 181 23:04:51 -475.591916 0.0017 MDMin: 182 23:04:51 -475.591917 0.0016 MDMin: 183 23:04:51 -475.591916 0.0017 MDMin: 184 23:04:51 -475.591917 0.0016 MDMin: 185 23:04:51 -475.591916 0.0017 MDMin: 186 23:04:51 -475.591917 0.0016 MDMin: 187 23:04:51 -475.591916 0.0017 MDMin: 188 23:04:52 -475.591916 0.0016 MDMin: 189 23:04:52 -475.591916 0.0017 MDMin: 190 23:04:52 -475.591916 0.0016 MDMin: 191 23:04:52 -475.591916 0.0017 MDMin: 192 23:04:52 -475.591916 0.0016 MDMin: 193 23:04:52 -475.591916 0.0017 MDMin: 194 23:04:53 -475.591916 0.0016 MDMin: 195 23:04:53 -475.591916 0.0017 MDMin: 196 23:04:53 -475.591915 0.0016 MDMin: 197 23:04:53 -475.591915 0.0017 MDMin: 198 23:04:53 -475.591915 0.0016 MDMin: 199 23:04:53 -475.591915 0.0017 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 475.589524 Iterations: 15 Function evaluations: 30 Formation Energy: 0.0824024696694 Migration Energy: 0.186971365348 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 23:04:56 -755.587844 0.9700 MDMin: 1 23:04:57 -755.659395 0.8168 MDMin: 2 23:04:57 -755.800901 0.5006 MDMin: 3 23:04:57 -755.905990 0.2292 MDMin: 4 23:04:57 -755.957941 0.0952 MDMin: 5 23:04:57 -755.981624 0.0751 MDMin: 6 23:04:58 -755.993861 0.1020 MDMin: 7 23:04:58 -756.000198 0.1227 MDMin: 8 23:04:58 -756.003455 0.0436 MDMin: 9 23:04:58 -756.005933 0.0393 MDMin: 10 23:04:59 -756.008565 0.0348 MDMin: 11 23:04:59 -756.011146 0.0331 MDMin: 12 23:04:59 -756.013697 0.0701 MDMin: 13 23:04:59 -756.015427 0.0948 MDMin: 14 23:05:00 -756.016307 0.0224 MDMin: 15 23:05:00 -756.017133 0.0218 MDMin: 16 23:05:00 -756.018069 0.0208 MDMin: 17 23:05:00 -756.019109 0.0197 MDMin: 18 23:05:01 -756.020252 0.0182 MDMin: 19 23:05:01 -756.021368 0.0211 MDMin: 20 23:05:01 -756.022461 0.0411 MDMin: 21 23:05:01 -756.023113 0.0631 MDMin: 22 23:05:01 -756.023307 0.0207 MDMin: 23 23:05:02 -756.023609 0.0127 MDMin: 24 23:05:02 -756.023945 0.0121 MDMin: 25 23:05:02 -756.024334 0.0115 MDMin: 26 23:05:02 -756.024774 0.0107 MDMin: 27 23:05:03 -756.025218 0.0099 MDMin: 28 23:05:03 -756.025699 0.0148 MDMin: 29 23:05:03 -756.026092 0.0413 MDMin: 30 23:05:03 -756.026308 0.0324 MDMin: 31 23:05:04 -756.026394 0.0078 MDMin: 32 23:05:04 -756.026511 0.0076 MDMin: 33 23:05:04 -756.026653 0.0073 MDMin: 34 23:05:04 -756.026830 0.0070 MDMin: 35 23:05:05 -756.027012 0.0066 MDMin: 36 23:05:05 -756.027233 0.0064 MDMin: 37 23:05:05 -756.027435 0.0070 MDMin: 38 23:05:05 -756.027671 0.0149 MDMin: 39 23:05:05 -756.027820 0.0299 MDMin: 40 23:05:06 -756.027881 0.0053 MDMin: 41 23:05:06 -756.027956 0.0051 MDMin: 42 23:05:06 -756.028033 0.0053 MDMin: 43 23:05:06 -756.028124 0.0049 MDMin: 44 23:05:07 -756.028229 0.0049 MDMin: 45 23:05:07 -756.028329 0.0045 MDMin: 46 23:05:07 -756.028452 0.0045 MDMin: 47 23:05:07 -756.028550 0.0041 MDMin: 48 23:05:08 -756.028672 0.0095 MDMin: 49 23:05:08 -756.028725 0.0264 MDMin: 50 23:05:08 -756.028776 0.0035 MDMin: 51 23:05:08 -756.028811 0.0034 MDMin: 52 23:05:09 -756.028849 0.0037 MDMin: 53 23:05:09 -756.028881 0.0033 MDMin: 54 23:05:09 -756.028931 0.0035 MDMin: 55 23:05:09 -756.028966 0.0032 MDMin: 56 23:05:09 -756.029023 0.0033 MDMin: 57 23:05:10 -756.029054 0.0068 MDMin: 58 23:05:10 -756.029103 0.0110 MDMin: 59 23:05:10 -756.029120 0.0078 MDMin: 60 23:05:10 -756.029135 0.0026 MDMin: 61 23:05:11 -756.029147 0.0031 MDMin: 62 23:05:11 -756.029165 0.0026 MDMin: 63 23:05:11 -756.029184 0.0029 MDMin: 64 23:05:11 -756.029202 0.0026 MDMin: 65 23:05:12 -756.029227 0.0028 MDMin: 66 23:05:12 -756.029243 0.0026 MDMin: 67 23:05:12 -756.029271 0.0027 MDMin: 68 23:05:12 -756.029282 0.0030 MDMin: 69 23:05:13 -756.029308 0.0046 MDMin: 70 23:05:13 -756.029314 0.0062 MDMin: 71 23:05:13 -756.029329 0.0026 MDMin: 72 23:05:13 -756.029334 0.0022 MDMin: 73 23:05:14 -756.029344 0.0025 MDMin: 74 23:05:14 -756.029348 0.0023 MDMin: 75 23:05:14 -756.029362 0.0024 MDMin: 76 23:05:14 -756.029364 0.0022 MDMin: 77 23:05:15 -756.029379 0.0023 MDMin: 78 23:05:15 -756.029380 0.0026 MDMin: 79 23:05:15 -756.029393 0.0030 MDMin: 80 23:05:15 -756.029395 0.0042 MDMin: 81 23:05:15 -756.029405 0.0033 MDMin: 82 23:05:16 -756.029406 0.0023 MDMin: 83 23:05:16 -756.029412 0.0019 MDMin: 84 23:05:16 -756.029414 0.0023 MDMin: 85 23:05:16 -756.029419 0.0020 MDMin: 86 23:05:17 -756.029422 0.0022 MDMin: 87 23:05:17 -756.029425 0.0020 MDMin: 88 23:05:17 -756.029430 0.0021 MDMin: 89 23:05:17 -756.029431 0.0020 MDMin: 90 23:05:18 -756.029437 0.0021 MDMin: 91 23:05:18 -756.029437 0.0020 MDMin: 92 23:05:18 -756.029444 0.0021 MDMin: 93 23:05:18 -756.029442 0.0020 MDMin: 94 23:05:18 -756.029449 0.0017 MDMin: 95 23:05:19 -756.029446 0.0023 MDMin: 96 23:05:19 -756.029453 0.0018 MDMin: 97 23:05:19 -756.029452 0.0021 MDMin: 98 23:05:19 -756.029457 0.0018 MDMin: 99 23:05:20 -756.029456 0.0021 MDMin: 100 23:05:20 -756.029459 0.0018 MDMin: 101 23:05:20 -756.029459 0.0020 MDMin: 102 23:05:20 -756.029461 0.0018 MDMin: 103 23:05:21 -756.029462 0.0020 MDMin: 104 23:05:21 -756.029463 0.0018 MDMin: 105 23:05:21 -756.029464 0.0019 MDMin: 106 23:05:21 -756.029464 0.0018 MDMin: 107 23:05:21 -756.029466 0.0019 MDMin: 108 23:05:22 -756.029465 0.0018 MDMin: 109 23:05:22 -756.029468 0.0019 MDMin: 110 23:05:22 -756.029466 0.0018 MDMin: 111 23:05:22 -756.029469 0.0017 MDMin: 112 23:05:23 -756.029466 0.0020 MDMin: 113 23:05:23 -756.029470 0.0017 MDMin: 114 23:05:23 -756.029468 0.0020 MDMin: 115 23:05:23 -756.029471 0.0017 MDMin: 116 23:05:24 -756.029469 0.0019 MDMin: 117 23:05:24 -756.029472 0.0017 MDMin: 118 23:05:24 -756.029470 0.0019 MDMin: 119 23:05:24 -756.029472 0.0017 MDMin: 120 23:05:25 -756.029471 0.0019 MDMin: 121 23:05:25 -756.029472 0.0017 MDMin: 122 23:05:25 -756.029472 0.0019 MDMin: 123 23:05:25 -756.029473 0.0017 MDMin: 124 23:05:25 -756.029473 0.0018 MDMin: 125 23:05:26 -756.029473 0.0017 MDMin: 126 23:05:26 -756.029473 0.0018 MDMin: 127 23:05:26 -756.029473 0.0017 MDMin: 128 23:05:26 -756.029474 0.0018 MDMin: 129 23:05:27 -756.029473 0.0017 MDMin: 130 23:05:27 -756.029474 0.0018 MDMin: 131 23:05:27 -756.029473 0.0017 MDMin: 132 23:05:27 -756.029475 0.0018 MDMin: 133 23:05:28 -756.029473 0.0017 MDMin: 134 23:05:28 -756.029475 0.0016 MDMin: 135 23:05:28 -756.029473 0.0019 MDMin: 136 23:05:28 -756.029475 0.0016 MDMin: 137 23:05:29 -756.029473 0.0019 MDMin: 138 23:05:29 -756.029475 0.0016 MDMin: 139 23:05:29 -756.029474 0.0018 MDMin: 140 23:05:29 -756.029475 0.0016 MDMin: 141 23:05:29 -756.029474 0.0018 MDMin: 142 23:05:30 -756.029475 0.0016 MDMin: 143 23:05:30 -756.029474 0.0018 MDMin: 144 23:05:30 -756.029475 0.0016 MDMin: 145 23:05:30 -756.029474 0.0018 MDMin: 146 23:05:31 -756.029475 0.0016 MDMin: 147 23:05:31 -756.029475 0.0018 MDMin: 148 23:05:31 -756.029475 0.0016 MDMin: 149 23:05:31 -756.029475 0.0018 MDMin: 150 23:05:32 -756.029475 0.0017 MDMin: 151 23:05:32 -756.029475 0.0018 MDMin: 152 23:05:32 -756.029475 0.0017 MDMin: 153 23:05:32 -756.029475 0.0018 MDMin: 154 23:05:33 -756.029474 0.0017 MDMin: 155 23:05:33 -756.029475 0.0017 MDMin: 156 23:05:33 -756.029474 0.0017 MDMin: 157 23:05:33 -756.029475 0.0017 MDMin: 158 23:05:33 -756.029474 0.0017 MDMin: 159 23:05:34 -756.029475 0.0016 MDMin: 160 23:05:34 -756.029473 0.0018 MDMin: 161 23:05:34 -756.029475 0.0017 MDMin: 162 23:05:34 -756.029473 0.0017 MDMin: 163 23:05:35 -756.029475 0.0016 MDMin: 164 23:05:35 -756.029473 0.0018 MDMin: 165 23:05:35 -756.029475 0.0016 MDMin: 166 23:05:35 -756.029474 0.0018 MDMin: 167 23:05:35 -756.029475 0.0016 MDMin: 168 23:05:36 -756.029474 0.0018 MDMin: 169 23:05:36 -756.029475 0.0016 MDMin: 170 23:05:36 -756.029474 0.0018 MDMin: 171 23:05:36 -756.029475 0.0016 MDMin: 172 23:05:37 -756.029474 0.0018 MDMin: 173 23:05:37 -756.029474 0.0016 MDMin: 174 23:05:37 -756.029474 0.0017 MDMin: 175 23:05:37 -756.029474 0.0016 MDMin: 176 23:05:38 -756.029474 0.0017 MDMin: 177 23:05:38 -756.029474 0.0016 MDMin: 178 23:05:38 -756.029474 0.0017 MDMin: 179 23:05:38 -756.029474 0.0016 MDMin: 180 23:05:38 -756.029474 0.0017 MDMin: 181 23:05:39 -756.029474 0.0016 MDMin: 182 23:05:39 -756.029474 0.0017 MDMin: 183 23:05:39 -756.029473 0.0016 MDMin: 184 23:05:39 -756.029474 0.0017 MDMin: 185 23:05:40 -756.029473 0.0016 MDMin: 186 23:05:40 -756.029474 0.0017 MDMin: 187 23:05:40 -756.029473 0.0016 MDMin: 188 23:05:40 -756.029474 0.0016 MDMin: 189 23:05:41 -756.029472 0.0018 MDMin: 190 23:05:41 -756.029473 0.0017 MDMin: 191 23:05:41 -756.029472 0.0017 MDMin: 192 23:05:41 -756.029473 0.0016 MDMin: 193 23:05:41 -756.029472 0.0018 MDMin: 194 23:05:42 -756.029473 0.0017 MDMin: 195 23:05:42 -756.029471 0.0017 MDMin: 196 23:05:42 -756.029472 0.0016 MDMin: 197 23:05:42 -756.029472 0.0018 MDMin: 198 23:05:43 -756.029473 0.0015 MDMin: 199 23:05:43 -756.029472 0.0017 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 756.027137 Iterations: 15 Function evaluations: 30 Formation Energy: 0.0817352092287 Migration Energy: 0.186591403004 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.1898962221253555, 0.08381134399803614] [6, 0.18697136534819947, 0.08240246966943232] [7, 0.1865914030041722, 0.08173520922866828] [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: [0.1898962221253555, 0.18697136534819947] Fitting Results: (array([0.1829537 , 0.86781465]), 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: [0.18697136534819947, 0.1865914030041722] Fitting Results: (array([0.18594517, 0.22165866]), 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: [0.1898962221253555, 0.18697136534819947, 0.1865914030041722] Fitting Results: (array([0.18429477, 0.68025883]), array([3.470975e-07]), 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: [0.08381134399803614, 0.08240246966943232] Fitting Results: (array([0.0804672 , 0.41801766]), 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: [0.08240246966943232, 0.08173520922866828] Fitting Results: (array([0.08060034, 0.38925978]), 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: [0.08381134399803614, 0.08240246966943232, 0.08173520922866828] Fitting Results: (array([0.08052689, 0.40967028]), array([6.87528237e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.18594516783637785, 0.001650961590207091] Vacancy Formation Energy: [0.08060034107744757, 7.954229914244253e-05] FIRE Uncertainty: 3.0523291116e-05 [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" 0.18594516783637785 "source-unit" "eV" "source-std-uncert-value" 0.001650961590207091 } "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" [ "hcp" ] } "host-a" { "source-value" 2.76728834622 "source-unit" "angstrom" } "host-b" { "source-value" 2.7672883462199995 "source-unit" "angstrom" } "host-c" { "source-value" 4.7767191669799995 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zn" ] } } { "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" 0.08060034107744757 "source-unit" "eV" "source-std-uncert-value" 7.954229914244253e-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" [ "hcp" ] } "host-a" { "source-value" 2.76728834622 "source-unit" "angstrom" } "host-b" { "source-value" 2.7672883462199995 "source-unit" "angstrom" } "host-c" { "source-value" 4.7767191669799995 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" -2.2081619382497597 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.76728834622 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7672883462199995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.7767191669799995 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zn" ] } } ]