Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Na Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Na__MO_587469264453_001 bcc [4.30042004585] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:51:10 -280.935506 0.2048 MDMin: 1 22:51:11 -280.941437 0.1973 MDMin: 2 22:51:12 -280.957664 0.1756 MDMin: 3 22:51:13 -280.980093 0.1430 MDMin: 4 22:51:15 -281.003840 0.1051 MDMin: 5 22:51:16 -281.025301 0.0691 MDMin: 6 22:51:16 -281.043226 0.0476 MDMin: 7 22:51:18 -281.057826 0.0358 MDMin: 8 22:51:18 -281.069443 0.0274 MDMin: 9 22:51:20 -281.078334 0.0201 MDMin: 10 22:51:21 -281.084714 0.0148 MDMin: 11 22:51:21 -281.088897 0.0114 MDMin: 12 22:51:22 -281.091183 0.0095 MDMin: 13 22:51:23 -281.090863 0.0123 MDMin: 14 22:51:24 -281.090987 0.0118 MDMin: 15 22:51:25 -281.091310 0.0109 MDMin: 16 22:51:27 -281.091704 0.0105 MDMin: 17 22:51:27 -281.092020 0.0100 MDMin: 18 22:51:28 -281.092164 0.0096 MDMin: 19 22:51:30 -281.092233 0.0096 MDMin: 20 22:51:31 -281.092297 0.0096 MDMin: 21 22:51:31 -281.092359 0.0097 MDMin: 22 22:51:32 -281.092419 0.0097 MDMin: 23 22:51:33 -281.092474 0.0097 MDMin: 24 22:51:34 -281.092525 0.0097 MDMin: 25 22:51:35 -281.092571 0.0096 MDMin: 26 22:51:36 -281.092611 0.0096 MDMin: 27 22:51:37 -281.092648 0.0095 MDMin: 28 22:51:37 -281.092679 0.0094 MDMin: 29 22:51:38 -281.092706 0.0092 MDMin: 30 22:51:39 -281.092730 0.0091 MDMin: 31 22:51:40 -281.092750 0.0090 MDMin: 32 22:51:41 -281.092768 0.0088 MDMin: 33 22:51:42 -281.092783 0.0087 MDMin: 34 22:51:43 -281.092795 0.0084 MDMin: 35 22:51:44 -281.092792 0.0085 MDMin: 36 22:51:45 -281.092768 0.0079 MDMin: 37 22:51:46 -281.092801 0.0079 MDMin: 38 22:51:47 -281.092815 0.0079 MDMin: 39 22:51:48 -281.092818 0.0079 MDMin: 40 22:51:48 -281.092820 0.0078 MDMin: 41 22:51:49 -281.092822 0.0078 MDMin: 42 22:51:50 -281.092824 0.0077 MDMin: 43 22:51:51 -281.092827 0.0076 MDMin: 44 22:51:52 -281.092829 0.0075 MDMin: 45 22:51:53 -281.092832 0.0074 MDMin: 46 22:51:54 -281.092835 0.0072 MDMin: 47 22:51:54 -281.092837 0.0071 MDMin: 48 22:51:56 -281.092840 0.0069 MDMin: 49 22:51:56 -281.092843 0.0067 MDMin: 50 22:51:57 -281.092846 0.0065 MDMin: 51 22:51:58 -281.092849 0.0063 MDMin: 52 22:51:59 -281.092851 0.0061 MDMin: 53 22:52:00 -281.092854 0.0058 MDMin: 54 22:52:01 -281.092857 0.0055 MDMin: 55 22:52:02 -281.092860 0.0053 MDMin: 56 22:52:03 -281.092862 0.0047 MDMin: 57 22:52:04 -281.092865 0.0051 MDMin: 58 22:52:04 -281.092866 0.0044 MDMin: 59 22:52:05 -281.092867 0.0044 MDMin: 60 22:52:06 -281.092868 0.0042 MDMin: 61 22:52:07 -281.092868 0.0041 MDMin: 62 22:52:08 -281.092869 0.0041 MDMin: 63 22:52:09 -281.092870 0.0041 MDMin: 64 22:52:10 -281.092870 0.0041 MDMin: 65 22:52:10 -281.092871 0.0040 MDMin: 66 22:52:11 -281.092872 0.0040 MDMin: 67 22:52:12 -281.092872 0.0040 MDMin: 68 22:52:13 -281.092873 0.0040 MDMin: 69 22:52:14 -281.092874 0.0039 MDMin: 70 22:52:15 -281.092875 0.0039 MDMin: 71 22:52:15 -281.092876 0.0039 MDMin: 72 22:52:16 -281.092877 0.0039 MDMin: 73 22:52:17 -281.092878 0.0039 MDMin: 74 22:52:18 -281.092879 0.0039 MDMin: 75 22:52:19 -281.092880 0.0038 MDMin: 76 22:52:20 -281.092880 0.0038 MDMin: 77 22:52:21 -281.092881 0.0038 MDMin: 78 22:52:22 -281.092882 0.0038 MDMin: 79 22:52:23 -281.092883 0.0038 MDMin: 80 22:52:23 -281.092884 0.0045 MDMin: 81 22:52:24 -281.092884 0.0037 MDMin: 82 22:52:25 -281.092885 0.0036 MDMin: 83 22:52:26 -281.092885 0.0036 MDMin: 84 22:52:27 -281.092885 0.0036 MDMin: 85 22:52:28 -281.092886 0.0036 MDMin: 86 22:52:29 -281.092886 0.0035 MDMin: 87 22:52:29 -281.092886 0.0035 MDMin: 88 22:52:30 -281.092887 0.0034 MDMin: 89 22:52:31 -281.092887 0.0035 MDMin: 90 22:52:32 -281.092888 0.0036 MDMin: 91 22:52:33 -281.092888 0.0037 MDMin: 92 22:52:34 -281.092889 0.0039 MDMin: 93 22:52:35 -281.092889 0.0040 MDMin: 94 22:52:36 -281.092889 0.0041 MDMin: 95 22:52:37 -281.092890 0.0042 MDMin: 96 22:52:37 -281.092890 0.0044 MDMin: 97 22:52:38 -281.092891 0.0045 MDMin: 98 22:52:39 -281.092891 0.0047 MDMin: 99 22:52:40 -281.092892 0.0047 MDMin: 100 22:52:41 -281.092892 0.0049 MDMin: 101 22:52:42 -281.092892 0.0049 MDMin: 102 22:52:43 -281.092891 0.0052 MDMin: 103 22:52:44 -281.092893 0.0050 MDMin: 104 22:52:44 -281.092893 0.0050 MDMin: 105 22:52:45 -281.092894 0.0050 MDMin: 106 22:52:46 -281.092894 0.0050 MDMin: 107 22:52:47 -281.092894 0.0050 MDMin: 108 22:52:48 -281.092894 0.0050 MDMin: 109 22:52:48 -281.092895 0.0050 MDMin: 110 22:52:49 -281.092895 0.0049 MDMin: 111 22:52:50 -281.092895 0.0049 MDMin: 112 22:52:51 -281.092895 0.0048 MDMin: 113 22:52:52 -281.092895 0.0048 MDMin: 114 22:52:53 -281.092896 0.0047 MDMin: 115 22:52:54 -281.092896 0.0046 MDMin: 116 22:52:54 -281.092896 0.0045 MDMin: 117 22:52:55 -281.092896 0.0043 MDMin: 118 22:52:56 -281.092897 0.0041 MDMin: 119 22:52:57 -281.092897 0.0039 MDMin: 120 22:52:58 -281.092897 0.0037 MDMin: 121 22:52:59 -281.092896 0.0035 MDMin: 122 22:53:00 -281.092895 0.0033 MDMin: 123 22:53:01 -281.092898 0.0032 MDMin: 124 22:53:01 -281.092898 0.0032 MDMin: 125 22:53:02 -281.092898 0.0031 MDMin: 126 22:53:03 -281.092898 0.0030 MDMin: 127 22:53:04 -281.092898 0.0029 MDMin: 128 22:53:04 -281.092898 0.0028 MDMin: 129 22:53:05 -281.092898 0.0026 MDMin: 130 22:53:06 -281.092899 0.0025 MDMin: 131 22:53:07 -281.092899 0.0024 MDMin: 132 22:53:08 -281.092899 0.0023 MDMin: 133 22:53:09 -281.092899 0.0023 MDMin: 134 22:53:10 -281.092899 0.0024 MDMin: 135 22:53:11 -281.092899 0.0024 MDMin: 136 22:53:12 -281.092899 0.0024 MDMin: 137 22:53:12 -281.092899 0.0025 MDMin: 138 22:53:13 -281.092899 0.0025 MDMin: 139 22:53:14 -281.092899 0.0025 MDMin: 140 22:53:15 -281.092899 0.0026 MDMin: 141 22:53:15 -281.092899 0.0026 MDMin: 142 22:53:16 -281.092899 0.0027 MDMin: 143 22:53:17 -281.092897 0.0027 MDMin: 144 22:53:18 -281.092897 0.0027 MDMin: 145 22:53:19 -281.092899 0.0027 MDMin: 146 22:53:19 -281.092900 0.0027 MDMin: 147 22:53:20 -281.092900 0.0027 MDMin: 148 22:53:21 -281.092900 0.0028 MDMin: 149 22:53:22 -281.092900 0.0028 MDMin: 150 22:53:23 -281.092900 0.0028 MDMin: 151 22:53:23 -281.092900 0.0028 MDMin: 152 22:53:24 -281.092899 0.0028 MDMin: 153 22:53:25 -281.092899 0.0028 MDMin: 154 22:53:26 -281.092899 0.0029 MDMin: 155 22:53:26 -281.092899 0.0029 MDMin: 156 22:53:27 -281.092899 0.0029 MDMin: 157 22:53:28 -281.092899 0.0029 MDMin: 158 22:53:29 -281.092899 0.0029 MDMin: 159 22:53:29 -281.092899 0.0029 MDMin: 160 22:53:30 -281.092899 0.0031 MDMin: 161 22:53:31 -281.092898 0.0032 MDMin: 162 22:53:32 -281.092898 0.0034 MDMin: 163 22:53:33 -281.092898 0.0036 MDMin: 164 22:53:33 -281.092898 0.0038 MDMin: 165 22:53:34 -281.092898 0.0039 MDMin: 166 22:53:35 -281.092898 0.0040 MDMin: 167 22:53:35 -281.092898 0.0041 MDMin: 168 22:53:36 -281.092898 0.0041 MDMin: 169 22:53:37 -281.092898 0.0042 MDMin: 170 22:53:38 -281.092898 0.0043 MDMin: 171 22:53:39 -281.092898 0.0044 MDMin: 172 22:53:39 -281.092897 0.0045 MDMin: 173 22:53:40 -281.092897 0.0046 MDMin: 174 22:53:41 -281.092897 0.0047 MDMin: 175 22:53:42 -281.092897 0.0048 MDMin: 176 22:53:42 -281.092897 0.0049 MDMin: 177 22:53:43 -281.092896 0.0050 MDMin: 178 22:53:44 -281.092896 0.0051 MDMin: 179 22:53:45 -281.092896 0.0052 MDMin: 180 22:53:45 -281.092896 0.0052 MDMin: 181 22:53:46 -281.092895 0.0052 MDMin: 182 22:53:47 -281.092895 0.0052 MDMin: 183 22:53:48 -281.092895 0.0052 MDMin: 184 22:53:49 -281.092895 0.0052 MDMin: 185 22:53:50 -281.092895 0.0052 MDMin: 186 22:53:50 -281.092895 0.0052 MDMin: 187 22:53:51 -281.092895 0.0052 MDMin: 188 22:53:52 -281.092894 0.0051 MDMin: 189 22:53:53 -281.092894 0.0051 MDMin: 190 22:53:54 -281.092894 0.0050 MDMin: 191 22:53:55 -281.092894 0.0050 MDMin: 192 22:53:56 -281.092894 0.0049 MDMin: 193 22:53:57 -281.092893 0.0048 MDMin: 194 22:53:58 -281.092893 0.0047 MDMin: 195 22:53:59 -281.092893 0.0046 MDMin: 196 22:54:00 -281.092893 0.0045 MDMin: 197 22:54:01 -281.092892 0.0043 MDMin: 198 22:54:02 -281.092892 0.0042 MDMin: 199 22:54:03 -281.092892 0.0041 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 281.092692 Iterations: 15 Function evaluations: 30 Formation Energy: 0.571771464791 Migration Energy: 0.00813079836308 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:54:20 -486.823476 0.2050 MDMin: 1 22:54:21 -486.829412 0.1974 MDMin: 2 22:54:23 -486.845654 0.1757 MDMin: 3 22:54:24 -486.868105 0.1430 MDMin: 4 22:54:25 -486.891873 0.1050 MDMin: 5 22:54:27 -486.913356 0.0689 MDMin: 6 22:54:28 -486.931303 0.0482 MDMin: 7 22:54:29 -486.945919 0.0355 MDMin: 8 22:54:31 -486.957533 0.0270 MDMin: 9 22:54:32 -486.966407 0.0197 MDMin: 10 22:54:33 -486.972781 0.0144 MDMin: 11 22:54:35 -486.977017 0.0111 MDMin: 12 22:54:36 -486.979360 0.0089 MDMin: 13 22:54:37 -486.978823 0.0092 MDMin: 14 22:54:38 -486.978994 0.0092 MDMin: 15 22:54:40 -486.979431 0.0091 MDMin: 16 22:54:41 -486.979937 0.0089 MDMin: 17 22:54:42 -486.980303 0.0087 MDMin: 18 22:54:44 -486.980471 0.0086 MDMin: 19 22:54:45 -486.980583 0.0086 MDMin: 20 22:54:46 -486.980693 0.0087 MDMin: 21 22:54:48 -486.980802 0.0087 MDMin: 22 22:54:49 -486.980907 0.0088 MDMin: 23 22:54:51 -486.981006 0.0088 MDMin: 24 22:54:52 -486.981098 0.0088 MDMin: 25 22:54:53 -486.981180 0.0088 MDMin: 26 22:54:55 -486.981254 0.0088 MDMin: 27 22:54:56 -486.981318 0.0088 MDMin: 28 22:54:58 -486.981372 0.0087 MDMin: 29 22:54:59 -486.981417 0.0086 MDMin: 30 22:55:00 -486.981454 0.0086 MDMin: 31 22:55:01 -486.981484 0.0085 MDMin: 32 22:55:03 -486.981507 0.0084 MDMin: 33 22:55:04 -486.981521 0.0084 MDMin: 34 22:55:05 -486.981505 0.0082 MDMin: 35 22:55:07 -486.981468 0.0084 MDMin: 36 22:55:08 -486.981515 0.0083 MDMin: 37 22:55:09 -486.981541 0.0081 MDMin: 38 22:55:11 -486.981547 0.0080 MDMin: 39 22:55:12 -486.981549 0.0080 MDMin: 40 22:55:14 -486.981551 0.0079 MDMin: 41 22:55:15 -486.981553 0.0079 MDMin: 42 22:55:16 -486.981555 0.0078 MDMin: 43 22:55:17 -486.981557 0.0077 MDMin: 44 22:55:18 -486.981558 0.0077 MDMin: 45 22:55:20 -486.981560 0.0076 MDMin: 46 22:55:21 -486.981562 0.0075 MDMin: 47 22:55:22 -486.981564 0.0074 MDMin: 48 22:55:24 -486.981565 0.0072 MDMin: 49 22:55:25 -486.981567 0.0071 MDMin: 50 22:55:26 -486.981568 0.0069 MDMin: 51 22:55:28 -486.981570 0.0067 MDMin: 52 22:55:29 -486.981571 0.0065 MDMin: 53 22:55:30 -486.981572 0.0063 MDMin: 54 22:55:31 -486.981573 0.0060 MDMin: 55 22:55:33 -486.981574 0.0057 MDMin: 56 22:55:34 -486.981574 0.0055 MDMin: 57 22:55:35 -486.981572 0.0051 MDMin: 58 22:55:37 -486.981555 0.0055 MDMin: 59 22:55:38 -486.981576 0.0048 MDMin: 60 22:55:39 -486.981577 0.0047 MDMin: 61 22:55:41 -486.981577 0.0047 MDMin: 62 22:55:42 -486.981577 0.0046 MDMin: 63 22:55:43 -486.981577 0.0046 MDMin: 64 22:55:44 -486.981578 0.0046 MDMin: 65 22:55:46 -486.981578 0.0046 MDMin: 66 22:55:47 -486.981578 0.0045 MDMin: 67 22:55:48 -486.981578 0.0045 MDMin: 68 22:55:50 -486.981579 0.0045 MDMin: 69 22:55:51 -486.981579 0.0044 MDMin: 70 22:55:52 -486.981579 0.0044 MDMin: 71 22:55:54 -486.981580 0.0043 MDMin: 72 22:55:55 -486.981580 0.0043 MDMin: 73 22:55:56 -486.981580 0.0042 MDMin: 74 22:55:58 -486.981581 0.0042 MDMin: 75 22:55:59 -486.981581 0.0041 MDMin: 76 22:56:00 -486.981581 0.0041 MDMin: 77 22:56:02 -486.981581 0.0040 MDMin: 78 22:56:03 -486.981582 0.0040 MDMin: 79 22:56:04 -486.981582 0.0040 MDMin: 80 22:56:06 -486.981583 0.0040 MDMin: 81 22:56:07 -486.981583 0.0040 MDMin: 82 22:56:08 -486.981583 0.0039 MDMin: 83 22:56:10 -486.981583 0.0039 MDMin: 84 22:56:11 -486.981583 0.0039 MDMin: 85 22:56:12 -486.981584 0.0039 MDMin: 86 22:56:13 -486.981584 0.0038 MDMin: 87 22:56:15 -486.981584 0.0038 MDMin: 88 22:56:16 -486.981584 0.0037 MDMin: 89 22:56:17 -486.981585 0.0037 MDMin: 90 22:56:18 -486.981585 0.0036 MDMin: 91 22:56:19 -486.981585 0.0037 MDMin: 92 22:56:20 -486.981586 0.0038 MDMin: 93 22:56:22 -486.981586 0.0040 MDMin: 94 22:56:23 -486.981586 0.0041 MDMin: 95 22:56:24 -486.981587 0.0043 MDMin: 96 22:56:26 -486.981587 0.0044 MDMin: 97 22:56:27 -486.981587 0.0046 MDMin: 98 22:56:28 -486.981588 0.0047 MDMin: 99 22:56:30 -486.981588 0.0048 MDMin: 100 22:56:31 -486.981588 0.0048 MDMin: 101 22:56:32 -486.981588 0.0048 MDMin: 102 22:56:33 -486.981588 0.0048 MDMin: 103 22:56:35 -486.981588 0.0049 MDMin: 104 22:56:36 -486.981589 0.0049 MDMin: 105 22:56:37 -486.981589 0.0049 MDMin: 106 22:56:38 -486.981589 0.0050 MDMin: 107 22:56:40 -486.981589 0.0050 MDMin: 108 22:56:41 -486.981589 0.0050 MDMin: 109 22:56:42 -486.981589 0.0050 MDMin: 110 22:56:44 -486.981590 0.0050 MDMin: 111 22:56:45 -486.981590 0.0050 MDMin: 112 22:56:47 -486.981590 0.0050 MDMin: 113 22:56:48 -486.981590 0.0050 MDMin: 114 22:56:49 -486.981591 0.0049 MDMin: 115 22:56:51 -486.981591 0.0048 MDMin: 116 22:56:52 -486.981591 0.0047 MDMin: 117 22:56:53 -486.981591 0.0045 MDMin: 118 22:56:55 -486.981592 0.0043 MDMin: 119 22:56:56 -486.981592 0.0041 MDMin: 120 22:56:57 -486.981592 0.0038 MDMin: 121 22:56:58 -486.981592 0.0038 MDMin: 122 22:57:00 -486.981592 0.0037 MDMin: 123 22:57:01 -486.981592 0.0037 MDMin: 124 22:57:02 -486.981592 0.0036 MDMin: 125 22:57:03 -486.981593 0.0035 MDMin: 126 22:57:04 -486.981593 0.0034 MDMin: 127 22:57:06 -486.981593 0.0033 MDMin: 128 22:57:07 -486.981593 0.0031 MDMin: 129 22:57:08 -486.981593 0.0030 MDMin: 130 22:57:10 -486.981593 0.0029 MDMin: 131 22:57:11 -486.981593 0.0027 MDMin: 132 22:57:13 -486.981593 0.0025 MDMin: 133 22:57:14 -486.981594 0.0025 MDMin: 134 22:57:15 -486.981594 0.0025 MDMin: 135 22:57:17 -486.981594 0.0025 MDMin: 136 22:57:18 -486.981594 0.0025 MDMin: 137 22:57:20 -486.981594 0.0026 MDMin: 138 22:57:21 -486.981594 0.0026 MDMin: 139 22:57:22 -486.981594 0.0026 MDMin: 140 22:57:23 -486.981594 0.0027 MDMin: 141 22:57:25 -486.981594 0.0027 MDMin: 142 22:57:26 -486.981591 0.0027 MDMin: 143 22:57:27 -486.981593 0.0027 MDMin: 144 22:57:29 -486.981595 0.0027 MDMin: 145 22:57:30 -486.981595 0.0028 MDMin: 146 22:57:32 -486.981595 0.0028 MDMin: 147 22:57:33 -486.981595 0.0028 MDMin: 148 22:57:34 -486.981595 0.0028 MDMin: 149 22:57:35 -486.981595 0.0028 MDMin: 150 22:57:37 -486.981595 0.0028 MDMin: 151 22:57:38 -486.981595 0.0028 MDMin: 152 22:57:39 -486.981595 0.0028 MDMin: 153 22:57:40 -486.981595 0.0028 MDMin: 154 22:57:42 -486.981595 0.0029 MDMin: 155 22:57:43 -486.981595 0.0029 MDMin: 156 22:57:44 -486.981595 0.0029 MDMin: 157 22:57:46 -486.981595 0.0029 MDMin: 158 22:57:47 -486.981594 0.0029 MDMin: 159 22:57:49 -486.981595 0.0029 MDMin: 160 22:57:50 -486.981595 0.0029 MDMin: 161 22:57:51 -486.981594 0.0029 MDMin: 162 22:57:53 -486.981594 0.0030 MDMin: 163 22:57:54 -486.981594 0.0031 MDMin: 164 22:57:55 -486.981594 0.0033 MDMin: 165 22:57:56 -486.981593 0.0034 MDMin: 166 22:57:57 -486.981593 0.0037 MDMin: 167 22:57:59 -486.981594 0.0037 MDMin: 168 22:58:00 -486.981594 0.0038 MDMin: 169 22:58:01 -486.981594 0.0038 MDMin: 170 22:58:03 -486.981594 0.0039 MDMin: 171 22:58:04 -486.981594 0.0040 MDMin: 172 22:58:05 -486.981594 0.0041 MDMin: 173 22:58:06 -486.981593 0.0042 MDMin: 174 22:58:08 -486.981593 0.0043 MDMin: 175 22:58:09 -486.981593 0.0044 MDMin: 176 22:58:10 -486.981593 0.0045 MDMin: 177 22:58:11 -486.981593 0.0046 MDMin: 178 22:58:12 -486.981593 0.0047 MDMin: 179 22:58:13 -486.981593 0.0048 MDMin: 180 22:58:15 -486.981592 0.0049 MDMin: 181 22:58:16 -486.981592 0.0050 MDMin: 182 22:58:17 -486.981592 0.0051 MDMin: 183 22:58:18 -486.981592 0.0051 MDMin: 184 22:58:19 -486.981592 0.0052 MDMin: 185 22:58:20 -486.981592 0.0052 MDMin: 186 22:58:22 -486.981591 0.0052 MDMin: 187 22:58:23 -486.981591 0.0052 MDMin: 188 22:58:24 -486.981591 0.0052 MDMin: 189 22:58:25 -486.981591 0.0052 MDMin: 190 22:58:27 -486.981591 0.0052 MDMin: 191 22:58:28 -486.981591 0.0052 MDMin: 192 22:58:30 -486.981591 0.0051 MDMin: 193 22:58:31 -486.981591 0.0051 MDMin: 194 22:58:32 -486.981591 0.0051 MDMin: 195 22:58:34 -486.981590 0.0050 MDMin: 196 22:58:35 -486.981590 0.0050 MDMin: 197 22:58:36 -486.981590 0.0049 MDMin: 198 22:58:38 -486.981590 0.0048 MDMin: 199 22:58:39 -486.981590 0.0047 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 486.981404 Iterations: 15 Function evaluations: 30 Formation Energy: 0.56510877768 Migration Energy: 0.007253665257 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:59:01 -774.154939 0.2045 MDMin: 1 22:59:03 -774.160874 0.1970 MDMin: 2 22:59:05 -774.177117 0.1753 MDMin: 3 22:59:07 -774.199569 0.1426 MDMin: 4 22:59:09 -774.223346 0.1047 MDMin: 5 22:59:11 -774.244835 0.0685 MDMin: 6 22:59:13 -774.262799 0.0485 MDMin: 7 22:59:15 -774.277446 0.0356 MDMin: 8 22:59:17 -774.289112 0.0271 MDMin: 9 22:59:19 -774.298019 0.0197 MDMin: 10 22:59:22 -774.304451 0.0144 MDMin: 11 22:59:24 -774.308748 0.0111 MDMin: 12 22:59:26 -774.311253 0.0089 MDMin: 13 22:59:28 -774.310659 0.0091 MDMin: 14 22:59:30 -774.310857 0.0091 MDMin: 15 22:59:32 -774.311366 0.0089 MDMin: 16 22:59:34 -774.311962 0.0087 MDMin: 17 22:59:36 -774.312403 0.0085 MDMin: 18 22:59:38 -774.312598 0.0084 MDMin: 19 22:59:40 -774.312720 0.0084 MDMin: 20 22:59:42 -774.312840 0.0085 MDMin: 21 22:59:44 -774.312959 0.0085 MDMin: 22 22:59:46 -774.313076 0.0085 MDMin: 23 22:59:48 -774.313188 0.0085 MDMin: 24 22:59:50 -774.313293 0.0085 MDMin: 25 22:59:52 -774.313392 0.0085 MDMin: 26 22:59:54 -774.313481 0.0085 MDMin: 27 22:59:56 -774.313561 0.0084 MDMin: 28 22:59:58 -774.313633 0.0084 MDMin: 29 23:00:00 -774.313694 0.0084 MDMin: 30 23:00:02 -774.313748 0.0083 MDMin: 31 23:00:04 -774.313792 0.0083 MDMin: 32 23:00:06 -774.313829 0.0081 MDMin: 33 23:00:08 -774.313857 0.0084 MDMin: 34 23:00:09 -774.313861 0.0071 MDMin: 35 23:00:11 -774.313872 0.0086 MDMin: 36 23:00:14 -774.313890 0.0082 MDMin: 37 23:00:15 -774.313896 0.0079 MDMin: 38 23:00:17 -774.313900 0.0078 MDMin: 39 23:00:19 -774.313904 0.0077 MDMin: 40 23:00:21 -774.313908 0.0077 MDMin: 41 23:00:23 -774.313912 0.0076 MDMin: 42 23:00:25 -774.313916 0.0076 MDMin: 43 23:00:27 -774.313921 0.0075 MDMin: 44 23:00:29 -774.313925 0.0074 MDMin: 45 23:00:31 -774.313930 0.0073 MDMin: 46 23:00:34 -774.313934 0.0072 MDMin: 47 23:00:37 -774.313938 0.0071 MDMin: 48 23:00:40 -774.313942 0.0070 MDMin: 49 23:00:43 -774.313947 0.0068 MDMin: 50 23:00:45 -774.313950 0.0067 MDMin: 51 23:00:48 -774.313954 0.0065 MDMin: 52 23:00:51 -774.313957 0.0062 MDMin: 53 23:00:54 -774.313961 0.0060 MDMin: 54 23:00:57 -774.313963 0.0057 MDMin: 55 23:01:00 -774.313961 0.0054 MDMin: 56 23:01:02 -774.313930 0.0051 MDMin: 57 23:01:04 -774.313937 0.0050 MDMin: 58 23:01:07 -774.313970 0.0049 MDMin: 59 23:01:09 -774.313973 0.0049 MDMin: 60 23:01:11 -774.313973 0.0048 MDMin: 61 23:01:13 -774.313974 0.0048 MDMin: 62 23:01:15 -774.313975 0.0048 MDMin: 63 23:01:17 -774.313976 0.0048 MDMin: 64 23:01:20 -774.313976 0.0047 MDMin: 65 23:01:22 -774.313977 0.0047 MDMin: 66 23:01:24 -774.313978 0.0047 MDMin: 67 23:01:26 -774.313979 0.0046 MDMin: 68 23:01:27 -774.313980 0.0046 MDMin: 69 23:01:30 -774.313981 0.0046 MDMin: 70 23:01:32 -774.313982 0.0045 MDMin: 71 23:01:35 -774.313983 0.0045 MDMin: 72 23:01:37 -774.313984 0.0045 MDMin: 73 23:01:39 -774.313984 0.0044 MDMin: 74 23:01:41 -774.313986 0.0044 MDMin: 75 23:01:43 -774.313986 0.0043 MDMin: 76 23:01:45 -774.313984 0.0043 MDMin: 77 23:01:47 -774.313972 0.0041 MDMin: 78 23:01:50 -774.313976 0.0042 MDMin: 79 23:01:52 -774.313990 0.0041 MDMin: 80 23:01:54 -774.313990 0.0041 MDMin: 81 23:01:57 -774.313990 0.0040 MDMin: 82 23:01:59 -774.313991 0.0040 MDMin: 83 23:02:01 -774.313991 0.0040 MDMin: 84 23:02:04 -774.313991 0.0040 MDMin: 85 23:02:06 -774.313992 0.0039 MDMin: 86 23:02:08 -774.313992 0.0039 MDMin: 87 23:02:11 -774.313993 0.0038 MDMin: 88 23:02:13 -774.313993 0.0038 MDMin: 89 23:02:15 -774.313994 0.0037 MDMin: 90 23:02:18 -774.313994 0.0037 MDMin: 91 23:02:21 -774.313995 0.0038 MDMin: 92 23:02:23 -774.313995 0.0039 MDMin: 93 23:02:25 -774.313996 0.0041 MDMin: 94 23:02:28 -774.313996 0.0042 MDMin: 95 23:02:30 -774.313996 0.0044 MDMin: 96 23:02:32 -774.313996 0.0045 MDMin: 97 23:02:35 -774.313992 0.0047 MDMin: 98 23:02:37 -774.313984 0.0047 MDMin: 99 23:02:40 -774.313996 0.0048 MDMin: 100 23:02:42 -774.313999 0.0048 MDMin: 101 23:02:44 -774.313999 0.0048 MDMin: 102 23:02:46 -774.313999 0.0049 MDMin: 103 23:02:49 -774.313999 0.0049 MDMin: 104 23:02:52 -774.314000 0.0049 MDMin: 105 23:02:54 -774.314000 0.0050 MDMin: 106 23:02:56 -774.314000 0.0050 MDMin: 107 23:02:59 -774.314000 0.0050 MDMin: 108 23:03:02 -774.314000 0.0050 MDMin: 109 23:03:05 -774.314001 0.0050 MDMin: 110 23:03:08 -774.314001 0.0050 MDMin: 111 23:03:10 -774.314002 0.0049 MDMin: 112 23:03:13 -774.314002 0.0048 MDMin: 113 23:03:15 -774.314002 0.0047 MDMin: 114 23:03:18 -774.314001 0.0046 MDMin: 115 23:03:21 -774.313998 0.0044 MDMin: 116 23:03:23 -774.313999 0.0044 MDMin: 117 23:03:26 -774.314003 0.0043 MDMin: 118 23:03:29 -774.314003 0.0042 MDMin: 119 23:03:31 -774.314003 0.0042 MDMin: 120 23:03:34 -774.314004 0.0041 MDMin: 121 23:03:36 -774.314004 0.0040 MDMin: 122 23:03:38 -774.314004 0.0039 MDMin: 123 23:03:40 -774.314004 0.0037 MDMin: 124 23:03:43 -774.314004 0.0036 MDMin: 125 23:03:46 -774.314004 0.0034 MDMin: 126 23:03:48 -774.314005 0.0033 MDMin: 127 23:03:50 -774.314004 0.0031 MDMin: 128 23:03:52 -774.314005 0.0029 MDMin: 129 23:03:55 -774.314005 0.0027 MDMin: 130 23:03:57 -774.314005 0.0025 MDMin: 131 23:04:00 -774.314005 0.0025 MDMin: 132 23:04:02 -774.314005 0.0026 MDMin: 133 23:04:04 -774.314004 0.0026 MDMin: 134 23:04:07 -774.314003 0.0026 MDMin: 135 23:04:09 -774.314003 0.0026 MDMin: 136 23:04:11 -774.314006 0.0027 MDMin: 137 23:04:14 -774.314006 0.0027 MDMin: 138 23:04:16 -774.314006 0.0027 MDMin: 139 23:04:18 -774.314006 0.0027 MDMin: 140 23:04:20 -774.314006 0.0027 MDMin: 141 23:04:23 -774.314006 0.0027 MDMin: 142 23:04:25 -774.314007 0.0027 MDMin: 143 23:04:27 -774.314006 0.0027 MDMin: 144 23:04:29 -774.314007 0.0028 MDMin: 145 23:04:31 -774.314006 0.0028 MDMin: 146 23:04:33 -774.314007 0.0028 MDMin: 147 23:04:35 -774.314007 0.0028 MDMin: 148 23:04:37 -774.314007 0.0028 MDMin: 149 23:04:39 -774.314007 0.0028 MDMin: 150 23:04:41 -774.314007 0.0029 MDMin: 151 23:04:43 -774.314006 0.0029 MDMin: 152 23:04:44 -774.314007 0.0029 MDMin: 153 23:04:46 -774.314006 0.0029 MDMin: 154 23:04:48 -774.314005 0.0029 MDMin: 155 23:04:50 -774.314006 0.0029 MDMin: 156 23:04:52 -774.314007 0.0029 MDMin: 157 23:04:54 -774.314007 0.0029 MDMin: 158 23:04:56 -774.314007 0.0029 MDMin: 159 23:04:58 -774.314007 0.0029 MDMin: 160 23:05:00 -774.314007 0.0029 MDMin: 161 23:05:02 -774.314007 0.0029 MDMin: 162 23:05:05 -774.314007 0.0028 MDMin: 163 23:05:07 -774.314007 0.0028 MDMin: 164 23:05:08 -774.314006 0.0029 MDMin: 165 23:05:10 -774.314006 0.0030 MDMin: 166 23:05:12 -774.314006 0.0032 MDMin: 167 23:05:14 -774.314006 0.0033 MDMin: 168 23:05:16 -774.314006 0.0034 MDMin: 169 23:05:18 -774.314006 0.0036 MDMin: 170 23:05:20 -774.314006 0.0037 MDMin: 171 23:05:22 -774.314006 0.0039 MDMin: 172 23:05:24 -774.314005 0.0040 MDMin: 173 23:05:26 -774.314006 0.0041 MDMin: 174 23:05:28 -774.314006 0.0042 MDMin: 175 23:05:30 -774.314006 0.0042 MDMin: 176 23:05:32 -774.314005 0.0043 MDMin: 177 23:05:34 -774.314005 0.0044 MDMin: 178 23:05:36 -774.314005 0.0044 MDMin: 179 23:05:38 -774.314005 0.0045 MDMin: 180 23:05:40 -774.314005 0.0046 MDMin: 181 23:05:43 -774.314005 0.0047 MDMin: 182 23:05:44 -774.314005 0.0048 MDMin: 183 23:05:46 -774.314004 0.0049 MDMin: 184 23:05:48 -774.314004 0.0049 MDMin: 185 23:05:50 -774.314004 0.0050 MDMin: 186 23:05:52 -774.314004 0.0051 MDMin: 187 23:05:54 -774.314004 0.0051 MDMin: 188 23:05:56 -774.314004 0.0051 MDMin: 189 23:05:57 -774.314003 0.0051 MDMin: 190 23:05:59 -774.314004 0.0051 MDMin: 191 23:06:01 -774.314003 0.0051 MDMin: 192 23:06:03 -774.314003 0.0051 MDMin: 193 23:06:04 -774.314003 0.0051 MDMin: 194 23:06:06 -774.314003 0.0051 MDMin: 195 23:06:08 -774.314003 0.0051 MDMin: 196 23:06:10 -774.314003 0.0050 MDMin: 197 23:06:11 -774.314003 0.0050 MDMin: 198 23:06:13 -774.314002 0.0049 MDMin: 199 23:06:15 -774.314002 0.0049 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 774.313827 Iterations: 15 Function evaluations: 30 Formation Energy: 0.562012718651 Migration Energy: 0.00659696199648 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.008130798363083613, 0.571771464791027] [6, 0.007253665256996555, 0.5651087776798249] [7, 0.006596961996478967, 0.562012718651431] [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: [0.008130798363083613, 0.007253665256996555] Fitting Results: (array([0.00604881, 0.26024828]), 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: [0.007253665256996555, 0.006596961996478967] Fitting Results: (array([0.00548005, 0.38310103]), 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: [0.008130798363083613, 0.007253665256996555, 0.006596961996478967] Fitting Results: (array([0.00579384, 0.29590801]), array([1.25471907e-08]), 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: [0.571771464791027, 0.5651087776798249] Fitting Results: (array([0.55595673, 1.97684123]), 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: [0.5651087776798249, 0.562012718651431] Fitting Results: (array([0.55674698, 1.8061482 ]), 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: [0.571771464791027, 0.5651087776798249, 0.562012718651431] Fitting Results: (array([0.556311 , 1.92729519]), array([2.42219066e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.0054800493644175585, 0.0003500003457540005] Vacancy Formation Energy: [0.5567469804614069, 0.00044955672712056806] FIRE Uncertainty: 0.000109646557007 [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" 0.0054800493644175585 "source-unit" "eV" "source-std-uncert-value" 0.0003500003457540005 } "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" 4.30042004585 "source-unit" "angstrom" } "host-b" { "source-value" 4.30042004585 "source-unit" "angstrom" } "host-c" { "source-value" 4.30042004585 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.5567469804614069 "source-unit" "eV" "source-std-uncert-value" 0.00044955672712056806 } "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" 4.30042004585 "source-unit" "angstrom" } "host-b" { "source-value" 4.30042004585 "source-unit" "angstrom" } "host-c" { "source-value" 4.30042004585 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" -2.262430472555574 "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" 4.30042004585 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.30042004585 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.30042004585 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Na" ] } } ]