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: W Morse_Shifted_GirifalcoWeizer_1959HighCutoff_W__MO_646516726498_004 bcc [3.153576523065567] 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 12:11:11 -2187.820668 4.0091 MDMin: 1 12:11:13 -2189.024940 1.1713 MDMin: 2 12:11:13 -2189.333398 1.5083 MDMin: 3 12:11:14 -2189.528380 1.0941 MDMin: 4 12:11:15 -2189.728013 0.4213 MDMin: 5 12:11:15 -2189.778364 0.2821 MDMin: 6 12:11:16 -2189.796358 0.4811 MDMin: 7 12:11:17 -2189.768507 0.6039 MDMin: 8 12:11:17 -2189.849178 0.2834 MDMin: 9 12:11:18 -2189.870582 0.1457 MDMin: 10 12:11:18 -2189.875178 0.1742 MDMin: 11 12:11:19 -2189.860493 0.2835 MDMin: 12 12:11:19 -2189.876214 0.2181 MDMin: 13 12:11:20 -2189.891735 0.0894 MDMin: 14 12:11:20 -2189.894706 0.0838 MDMin: 15 12:11:21 -2189.892327 0.1131 MDMin: 16 12:11:21 -2189.887200 0.1654 MDMin: 17 12:11:22 -2189.896518 0.0865 MDMin: 18 12:11:23 -2189.900159 0.0576 MDMin: 19 12:11:23 -2189.899860 0.0555 MDMin: 20 12:11:24 -2189.896499 0.1013 MDMin: 21 12:11:24 -2189.898252 0.0846 MDMin: 22 12:11:25 -2189.901764 0.0515 MDMin: 23 12:11:25 -2189.902438 0.0498 MDMin: 24 12:11:26 -2189.902478 0.0527 MDMin: 25 12:11:27 -2189.902328 0.0728 MDMin: 26 12:11:27 -2189.902703 0.0741 MDMin: 27 12:11:28 -2189.903053 0.0546 MDMin: 28 12:11:28 -2189.903160 0.0459 MDMin: 29 12:11:28 -2189.903230 0.0443 MDMin: 30 12:11:29 -2189.903294 0.0465 MDMin: 31 12:11:29 -2189.903345 0.0514 MDMin: 32 12:11:30 -2189.903387 0.0464 MDMin: 33 12:11:30 -2189.903419 0.0390 MDMin: 34 12:11:31 -2189.903442 0.0354 MDMin: 35 12:11:31 -2189.903478 0.0348 MDMin: 36 12:11:31 -2189.903508 0.0404 MDMin: 37 12:11:31 -2189.903528 0.0389 MDMin: 38 12:11:32 -2189.903545 0.0343 MDMin: 39 12:11:32 -2189.903560 0.0289 MDMin: 40 12:11:32 -2189.903574 0.0280 MDMin: 41 12:11:33 -2189.903589 0.0287 MDMin: 42 12:11:33 -2189.903604 0.0320 MDMin: 43 12:11:33 -2189.903614 0.0270 MDMin: 44 12:11:34 -2189.903621 0.0235 MDMin: 45 12:11:35 -2189.903629 0.0218 MDMin: 46 12:11:35 -2189.903639 0.0227 MDMin: 47 12:11:36 -2189.903647 0.0238 MDMin: 48 12:11:37 -2189.903653 0.0238 MDMin: 49 12:11:38 -2189.903658 0.0192 MDMin: 50 12:11:39 -2189.903662 0.0175 MDMin: 51 12:11:40 -2189.903666 0.0173 MDMin: 52 12:11:40 -2189.903673 0.0204 MDMin: 53 12:11:41 -2189.903677 0.0206 MDMin: 54 12:11:41 -2189.903681 0.0151 MDMin: 55 12:11:42 -2189.903682 0.0132 MDMin: 56 12:11:43 -2189.903686 0.0136 MDMin: 57 12:11:44 -2189.903690 0.0148 MDMin: 58 12:11:45 -2189.903692 0.0168 MDMin: 59 12:11:45 -2189.903695 0.0128 MDMin: 60 12:11:46 -2189.903697 0.0112 MDMin: 61 12:11:47 -2189.903699 0.0103 MDMin: 62 12:11:47 -2189.903701 0.0115 MDMin: 63 12:11:48 -2189.903704 0.0131 MDMin: 64 12:11:49 -2189.903706 0.0105 MDMin: 65 12:11:49 -2189.903707 0.0088 MDMin: 66 12:11:50 -2189.903709 0.0088 MDMin: 67 12:11:51 -2189.903711 0.0090 MDMin: 68 12:11:52 -2189.903713 0.0111 MDMin: 69 12:11:53 -2189.903714 0.0093 MDMin: 70 12:11:53 -2189.903716 0.0079 MDMin: 71 12:11:54 -2189.903717 0.0075 MDMin: 72 12:11:54 -2189.903719 0.0075 MDMin: 73 12:11:55 -2189.903720 0.0097 MDMin: 74 12:11:56 -2189.903722 0.0082 MDMin: 75 12:11:56 -2189.903723 0.0068 MDMin: 76 12:11:57 -2189.903724 0.0067 MDMin: 77 12:11:57 -2189.903726 0.0065 MDMin: 78 12:11:58 -2189.903727 0.0084 MDMin: 79 12:11:59 -2189.903729 0.0081 MDMin: 80 12:12:00 -2189.903730 0.0060 MDMin: 81 12:12:01 -2189.903731 0.0059 MDMin: 82 12:12:02 -2189.903732 0.0057 MDMin: 83 12:12:03 -2189.903734 0.0079 MDMin: 84 12:12:04 -2189.903735 0.0074 MDMin: 85 12:12:06 -2189.903736 0.0053 MDMin: 86 12:12:07 -2189.903737 0.0051 MDMin: 87 12:12:07 -2189.903739 0.0051 MDMin: 88 12:12:08 -2189.903740 0.0068 MDMin: 89 12:12:09 -2189.903742 0.0071 MDMin: 90 12:12:10 -2189.903743 0.0047 MDMin: 91 12:12:11 -2189.903744 0.0046 MDMin: 92 12:12:12 -2189.903745 0.0045 MDMin: 93 12:12:13 -2189.903747 0.0060 MDMin: 94 12:12:14 -2189.903748 0.0060 MDMin: 95 12:12:14 -2189.903749 0.0042 MDMin: 96 12:12:15 -2189.903750 0.0040 MDMin: 97 12:12:16 -2189.903751 0.0040 MDMin: 98 12:12:18 -2189.903752 0.0052 MDMin: 99 12:12:19 -2189.903754 0.0055 MDMin: 100 12:12:20 -2189.903755 0.0037 MDMin: 101 12:12:21 -2189.903756 0.0036 MDMin: 102 12:12:22 -2189.903757 0.0036 MDMin: 103 12:12:23 -2189.903759 0.0047 MDMin: 104 12:12:23 -2189.903760 0.0047 MDMin: 105 12:12:24 -2189.903761 0.0034 MDMin: 106 12:12:25 -2189.903762 0.0032 MDMin: 107 12:12:26 -2189.903763 0.0032 MDMin: 108 12:12:27 -2189.903765 0.0041 MDMin: 109 12:12:28 -2189.903766 0.0043 MDMin: 110 12:12:28 -2189.903767 0.0030 MDMin: 111 12:12:30 -2189.903768 0.0029 MDMin: 112 12:12:31 -2189.903769 0.0029 MDMin: 113 12:12:32 -2189.903771 0.0037 MDMin: 114 12:12:33 -2189.903773 0.0038 MDMin: 115 12:12:34 -2189.903773 0.0027 MDMin: 116 12:12:34 -2189.903774 0.0026 MDMin: 117 12:12:35 -2189.903776 0.0026 MDMin: 118 12:12:36 -2189.903778 0.0033 MDMin: 119 12:12:37 -2189.903779 0.0034 MDMin: 120 12:12:38 -2189.903780 0.0025 MDMin: 121 12:12:39 -2189.903780 0.0025 MDMin: 122 12:12:40 -2189.903782 0.0025 MDMin: 123 12:12:41 -2189.903784 0.0029 MDMin: 124 12:12:42 -2189.903785 0.0030 MDMin: 125 12:12:43 -2189.903786 0.0025 MDMin: 126 12:12:44 -2189.903786 0.0024 MDMin: 127 12:12:45 -2189.903788 0.0025 MDMin: 128 12:12:46 -2189.903790 0.0025 MDMin: 129 12:12:47 -2189.903791 0.0026 MDMin: 130 12:12:47 -2189.903792 0.0024 MDMin: 131 12:12:48 -2189.903792 0.0025 MDMin: 132 12:12:50 -2189.903794 0.0024 MDMin: 133 12:12:51 -2189.903796 0.0025 MDMin: 134 12:12:52 -2189.903797 0.0024 MDMin: 135 12:12:53 -2189.903798 0.0025 MDMin: 136 12:12:54 -2189.903799 0.0024 MDMin: 137 12:12:55 -2189.903800 0.0024 MDMin: 138 12:12:56 -2189.903801 0.0023 MDMin: 139 12:12:56 -2189.903803 0.0025 MDMin: 140 12:12:57 -2189.903804 0.0023 MDMin: 141 12:12:58 -2189.903804 0.0024 MDMin: 142 12:12:59 -2189.903806 0.0023 MDMin: 143 12:13:00 -2189.903808 0.0024 MDMin: 144 12:13:01 -2189.903809 0.0023 MDMin: 145 12:13:02 -2189.903810 0.0024 MDMin: 146 12:13:04 -2189.903810 0.0023 MDMin: 147 12:13:05 -2189.903812 0.0024 MDMin: 148 12:13:05 -2189.903813 0.0023 MDMin: 149 12:13:07 -2189.903815 0.0024 MDMin: 150 12:13:08 -2189.903815 0.0023 MDMin: 151 12:13:09 -2189.903817 0.0023 MDMin: 152 12:13:10 -2189.903818 0.0022 MDMin: 153 12:13:11 -2189.903819 0.0023 MDMin: 154 12:13:12 -2189.903820 0.0022 MDMin: 155 12:13:13 -2189.903821 0.0023 MDMin: 156 12:13:14 -2189.903822 0.0022 MDMin: 157 12:13:15 -2189.903823 0.0023 MDMin: 158 12:13:16 -2189.903825 0.0022 MDMin: 159 12:13:17 -2189.903826 0.0023 MDMin: 160 12:13:17 -2189.903827 0.0022 MDMin: 161 12:13:18 -2189.903828 0.0022 MDMin: 162 12:13:19 -2189.903829 0.0021 MDMin: 163 12:13:19 -2189.903830 0.0022 MDMin: 164 12:13:20 -2189.903831 0.0021 MDMin: 165 12:13:21 -2189.903832 0.0022 MDMin: 166 12:13:22 -2189.903834 0.0021 MDMin: 167 12:13:22 -2189.903835 0.0022 MDMin: 168 12:13:23 -2189.903836 0.0021 MDMin: 169 12:13:24 -2189.903837 0.0022 MDMin: 170 12:13:25 -2189.903838 0.0021 MDMin: 171 12:13:25 -2189.903839 0.0021 MDMin: 172 12:13:25 -2189.903840 0.0021 MDMin: 173 12:13:26 -2189.903842 0.0021 MDMin: 174 12:13:27 -2189.903843 0.0020 MDMin: 175 12:13:28 -2189.903843 0.0021 MDMin: 176 12:13:29 -2189.903845 0.0020 MDMin: 177 12:13:30 -2189.903846 0.0021 MDMin: 178 12:13:31 -2189.903847 0.0020 MDMin: 179 12:13:32 -2189.903848 0.0021 MDMin: 180 12:13:33 -2189.903849 0.0020 MDMin: 181 12:13:34 -2189.903850 0.0020 MDMin: 182 12:13:35 -2189.903851 0.0020 MDMin: 183 12:13:36 -2189.903853 0.0020 MDMin: 184 12:13:38 -2189.903854 0.0019 MDMin: 185 12:13:38 -2189.903855 0.0020 MDMin: 186 12:13:40 -2189.903856 0.0019 MDMin: 187 12:13:41 -2189.903857 0.0020 MDMin: 188 12:13:41 -2189.903858 0.0019 MDMin: 189 12:13:43 -2189.903859 0.0020 MDMin: 190 12:13:44 -2189.903860 0.0019 MDMin: 191 12:13:44 -2189.903861 0.0019 MDMin: 192 12:13:44 -2189.903862 0.0019 MDMin: 193 12:13:45 -2189.903863 0.0019 MDMin: 194 12:13:45 -2189.903865 0.0018 MDMin: 195 12:13:45 -2189.903865 0.0019 MDMin: 196 12:13:45 -2189.903866 0.0018 MDMin: 197 12:13:45 -2189.903868 0.0019 MDMin: 198 12:13:45 -2189.903869 0.0018 MDMin: 199 12:13:47 -2189.903870 0.0019 MDMin: 200 12:13:47 -2189.903871 0.0018 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2189.899935 Iterations: 15 Function evaluations: 30 Formation Energy: 6.30425428697481 Migration Energy: 0.9241301435454261 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:13:51 -3793.847204 4.0347 MDMin: 1 12:13:51 -3795.061145 1.1717 MDMin: 2 12:13:52 -3795.360455 1.5539 MDMin: 3 12:13:53 -3795.562599 1.1028 MDMin: 4 12:13:54 -3795.761839 0.4313 MDMin: 5 12:13:55 -3795.813355 0.2776 MDMin: 6 12:13:57 -3795.836642 0.4390 MDMin: 7 12:13:58 -3795.796298 0.6057 MDMin: 8 12:13:59 -3795.876452 0.3433 MDMin: 9 12:14:00 -3795.909366 0.1415 MDMin: 10 12:14:02 -3795.917512 0.1376 MDMin: 11 12:14:03 -3795.911831 0.1966 MDMin: 12 12:14:04 -3795.912833 0.2229 MDMin: 13 12:14:05 -3795.934470 0.0978 MDMin: 14 12:14:06 -3795.940272 0.0843 MDMin: 15 12:14:07 -3795.940175 0.0875 MDMin: 16 12:14:08 -3795.927648 0.1772 MDMin: 17 12:14:09 -3795.936265 0.1301 MDMin: 18 12:14:10 -3795.946200 0.0632 MDMin: 19 12:14:12 -3795.948606 0.0514 MDMin: 20 12:14:13 -3795.947964 0.0573 MDMin: 21 12:14:14 -3795.942997 0.1012 MDMin: 22 12:14:15 -3795.945905 0.0857 MDMin: 23 12:14:17 -3795.950006 0.0381 MDMin: 24 12:14:18 -3795.950958 0.0356 MDMin: 25 12:14:20 -3795.950974 0.0357 MDMin: 26 12:14:21 -3795.950749 0.0586 MDMin: 27 12:14:22 -3795.951093 0.0599 MDMin: 28 12:14:23 -3795.951578 0.0396 MDMin: 29 12:14:24 -3795.951722 0.0294 MDMin: 30 12:14:25 -3795.951789 0.0273 MDMin: 31 12:14:27 -3795.951839 0.0332 MDMin: 32 12:14:28 -3795.951886 0.0401 MDMin: 33 12:14:29 -3795.951919 0.0379 MDMin: 34 12:14:30 -3795.951945 0.0285 MDMin: 35 12:14:32 -3795.951966 0.0233 MDMin: 36 12:14:33 -3795.951984 0.0229 MDMin: 37 12:14:34 -3795.952006 0.0273 MDMin: 38 12:14:35 -3795.952019 0.0332 MDMin: 39 12:14:36 -3795.952030 0.0267 MDMin: 40 12:14:37 -3795.952039 0.0199 MDMin: 41 12:14:39 -3795.952045 0.0189 MDMin: 42 12:14:39 -3795.952055 0.0187 MDMin: 43 12:14:40 -3795.952061 0.0224 MDMin: 44 12:14:41 -3795.952068 0.0243 MDMin: 45 12:14:42 -3795.952073 0.0185 MDMin: 46 12:14:43 -3795.952075 0.0165 MDMin: 47 12:14:44 -3795.952079 0.0150 MDMin: 48 12:14:46 -3795.952084 0.0155 MDMin: 49 12:14:46 -3795.952086 0.0197 MDMin: 50 12:14:48 -3795.952089 0.0181 MDMin: 51 12:14:48 -3795.952092 0.0131 MDMin: 52 12:14:50 -3795.952093 0.0133 MDMin: 53 12:14:51 -3795.952096 0.0118 MDMin: 54 12:14:51 -3795.952098 0.0156 MDMin: 55 12:14:52 -3795.952100 0.0176 MDMin: 56 12:14:53 -3795.952102 0.0128 MDMin: 57 12:14:54 -3795.952103 0.0102 MDMin: 58 12:14:55 -3795.952105 0.0106 MDMin: 59 12:14:56 -3795.952106 0.0108 MDMin: 60 12:14:57 -3795.952108 0.0137 MDMin: 61 12:14:58 -3795.952110 0.0125 MDMin: 62 12:14:59 -3795.952111 0.0091 MDMin: 63 12:15:00 -3795.952112 0.0088 MDMin: 64 12:15:01 -3795.952113 0.0087 MDMin: 65 12:15:02 -3795.952115 0.0113 MDMin: 66 12:15:03 -3795.952116 0.0118 MDMin: 67 12:15:04 -3795.952117 0.0081 MDMin: 68 12:15:06 -3795.952118 0.0079 MDMin: 69 12:15:06 -3795.952119 0.0075 MDMin: 70 12:15:07 -3795.952121 0.0083 MDMin: 71 12:15:08 -3795.952122 0.0098 MDMin: 72 12:15:10 -3795.952123 0.0079 MDMin: 73 12:15:11 -3795.952124 0.0068 MDMin: 74 12:15:12 -3795.952125 0.0068 MDMin: 75 12:15:13 -3795.952127 0.0065 MDMin: 76 12:15:14 -3795.952128 0.0081 MDMin: 77 12:15:15 -3795.952129 0.0074 MDMin: 78 12:15:16 -3795.952130 0.0062 MDMin: 79 12:15:18 -3795.952131 0.0059 MDMin: 80 12:15:18 -3795.952132 0.0058 MDMin: 81 12:15:19 -3795.952134 0.0070 MDMin: 82 12:15:19 -3795.952135 0.0072 MDMin: 83 12:15:20 -3795.952136 0.0054 MDMin: 84 12:15:22 -3795.952136 0.0053 MDMin: 85 12:15:23 -3795.952137 0.0051 MDMin: 86 12:15:24 -3795.952139 0.0056 MDMin: 87 12:15:24 -3795.952140 0.0066 MDMin: 88 12:15:25 -3795.952141 0.0048 MDMin: 89 12:15:25 -3795.952142 0.0046 MDMin: 90 12:15:26 -3795.952143 0.0045 MDMin: 91 12:15:26 -3795.952145 0.0046 MDMin: 92 12:15:26 -3795.952146 0.0056 MDMin: 93 12:15:27 -3795.952147 0.0049 MDMin: 94 12:15:28 -3795.952148 0.0041 MDMin: 95 12:15:29 -3795.952149 0.0040 MDMin: 96 12:15:29 -3795.952150 0.0039 MDMin: 97 12:15:30 -3795.952151 0.0051 MDMin: 98 12:15:31 -3795.952152 0.0047 MDMin: 99 12:15:32 -3795.952153 0.0036 MDMin: 100 12:15:33 -3795.952154 0.0035 MDMin: 101 12:15:34 -3795.952155 0.0034 MDMin: 102 12:15:35 -3795.952157 0.0044 MDMin: 103 12:15:36 -3795.952158 0.0046 MDMin: 104 12:15:37 -3795.952159 0.0031 MDMin: 105 12:15:38 -3795.952160 0.0031 MDMin: 106 12:15:39 -3795.952161 0.0030 MDMin: 107 12:15:40 -3795.952163 0.0037 MDMin: 108 12:15:40 -3795.952164 0.0040 MDMin: 109 12:15:41 -3795.952165 0.0029 MDMin: 110 12:15:42 -3795.952165 0.0027 MDMin: 111 12:15:43 -3795.952166 0.0027 MDMin: 112 12:15:44 -3795.952168 0.0030 MDMin: 113 12:15:45 -3795.952169 0.0036 MDMin: 114 12:15:45 -3795.952170 0.0027 MDMin: 115 12:15:46 -3795.952171 0.0024 MDMin: 116 12:15:48 -3795.952172 0.0023 MDMin: 117 12:15:49 -3795.952174 0.0025 MDMin: 118 12:15:50 -3795.952175 0.0030 MDMin: 119 12:15:51 -3795.952176 0.0026 MDMin: 120 12:15:51 -3795.952177 0.0021 MDMin: 121 12:15:52 -3795.952177 0.0021 MDMin: 122 12:15:53 -3795.952179 0.0021 MDMin: 123 12:15:53 -3795.952180 0.0027 MDMin: 124 12:15:54 -3795.952181 0.0024 MDMin: 125 12:15:54 -3795.952182 0.0021 MDMin: 126 12:15:55 -3795.952183 0.0020 MDMin: 127 12:15:56 -3795.952185 0.0021 MDMin: 128 12:15:57 -3795.952186 0.0023 MDMin: 129 12:15:57 -3795.952187 0.0023 MDMin: 130 12:15:58 -3795.952188 0.0020 MDMin: 131 12:15:59 -3795.952188 0.0020 MDMin: 132 12:16:00 -3795.952190 0.0020 MDMin: 133 12:16:01 -3795.952191 0.0021 MDMin: 134 12:16:02 -3795.952192 0.0021 MDMin: 135 12:16:03 -3795.952193 0.0020 MDMin: 136 12:16:03 -3795.952194 0.0020 MDMin: 137 12:16:04 -3795.952195 0.0020 MDMin: 138 12:16:05 -3795.952197 0.0019 MDMin: 139 12:16:06 -3795.952198 0.0020 MDMin: 140 12:16:07 -3795.952199 0.0019 MDMin: 141 12:16:08 -3795.952200 0.0020 MDMin: 142 12:16:09 -3795.952201 0.0019 MDMin: 143 12:16:10 -3795.952202 0.0020 MDMin: 144 12:16:11 -3795.952204 0.0019 MDMin: 145 12:16:11 -3795.952205 0.0020 MDMin: 146 12:16:12 -3795.952205 0.0019 MDMin: 147 12:16:13 -3795.952206 0.0019 MDMin: 148 12:16:14 -3795.952208 0.0019 MDMin: 149 12:16:15 -3795.952209 0.0020 MDMin: 150 12:16:16 -3795.952210 0.0019 MDMin: 151 12:16:17 -3795.952211 0.0019 MDMin: 152 12:16:18 -3795.952212 0.0019 MDMin: 153 12:16:19 -3795.952213 0.0019 MDMin: 154 12:16:19 -3795.952214 0.0018 MDMin: 155 12:16:20 -3795.952215 0.0019 MDMin: 156 12:16:22 -3795.952216 0.0018 MDMin: 157 12:16:23 -3795.952217 0.0019 MDMin: 158 12:16:23 -3795.952218 0.0018 MDMin: 159 12:16:24 -3795.952220 0.0019 MDMin: 160 12:16:25 -3795.952221 0.0018 MDMin: 161 12:16:26 -3795.952222 0.0018 MDMin: 162 12:16:27 -3795.952223 0.0018 MDMin: 163 12:16:28 -3795.952224 0.0018 MDMin: 164 12:16:29 -3795.952225 0.0018 MDMin: 165 12:16:29 -3795.952226 0.0018 MDMin: 166 12:16:30 -3795.952227 0.0018 MDMin: 167 12:16:31 -3795.952228 0.0018 MDMin: 168 12:16:32 -3795.952230 0.0017 MDMin: 169 12:16:33 -3795.952231 0.0018 MDMin: 170 12:16:34 -3795.952232 0.0017 MDMin: 171 12:16:34 -3795.952232 0.0018 MDMin: 172 12:16:35 -3795.952234 0.0017 MDMin: 173 12:16:35 -3795.952235 0.0017 MDMin: 174 12:16:36 -3795.952236 0.0017 MDMin: 175 12:16:37 -3795.952237 0.0017 MDMin: 176 12:16:38 -3795.952238 0.0017 MDMin: 177 12:16:39 -3795.952239 0.0017 MDMin: 178 12:16:39 -3795.952240 0.0017 MDMin: 179 12:16:40 -3795.952241 0.0017 MDMin: 180 12:16:41 -3795.952242 0.0016 MDMin: 181 12:16:42 -3795.952243 0.0017 MDMin: 182 12:16:42 -3795.952244 0.0016 MDMin: 183 12:16:43 -3795.952245 0.0017 MDMin: 184 12:16:43 -3795.952246 0.0016 MDMin: 185 12:16:44 -3795.952247 0.0016 MDMin: 186 12:16:45 -3795.952248 0.0017 MDMin: 187 12:16:45 -3795.952250 0.0016 MDMin: 188 12:16:46 -3795.952251 0.0016 MDMin: 189 12:16:47 -3795.952252 0.0016 MDMin: 190 12:16:48 -3795.952253 0.0016 MDMin: 191 12:16:49 -3795.952254 0.0016 MDMin: 192 12:16:50 -3795.952255 0.0015 MDMin: 193 12:16:51 -3795.952256 0.0016 MDMin: 194 12:16:52 -3795.952257 0.0015 MDMin: 195 12:16:53 -3795.952258 0.0016 MDMin: 196 12:16:54 -3795.952259 0.0015 MDMin: 197 12:16:54 -3795.952260 0.0016 MDMin: 198 12:16:55 -3795.952261 0.0015 MDMin: 199 12:16:56 -3795.952262 0.0015 MDMin: 200 12:16:57 -3795.952263 0.0015 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3795.948381 Iterations: 15 Function evaluations: 30 Formation Energy: 6.21271846461741 Migration Energy: 0.9003696964955452 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:17:00 -6035.145588 4.0503 MDMin: 1 12:17:01 -6036.366144 1.1733 MDMin: 2 12:17:01 -6036.660475 1.5838 MDMin: 3 12:17:02 -6036.866994 1.1123 MDMin: 4 12:17:03 -6037.067491 0.4388 MDMin: 5 12:17:03 -6037.119416 0.2754 MDMin: 6 12:17:04 -6037.145887 0.4291 MDMin: 7 12:17:04 -6037.102199 0.6302 MDMin: 8 12:17:05 -6037.182279 0.3718 MDMin: 9 12:17:06 -6037.217396 0.1399 MDMin: 10 12:17:07 -6037.226170 0.1499 MDMin: 11 12:17:07 -6037.220576 0.2313 MDMin: 12 12:17:08 -6037.220889 0.2701 MDMin: 13 12:17:08 -6037.244929 0.1027 MDMin: 14 12:17:09 -6037.250974 0.0806 MDMin: 15 12:17:09 -6037.250938 0.1043 MDMin: 16 12:17:10 -6037.237599 0.2150 MDMin: 17 12:17:11 -6037.248720 0.1478 MDMin: 18 12:17:11 -6037.259119 0.0669 MDMin: 19 12:17:12 -6037.261337 0.0493 MDMin: 20 12:17:13 -6037.260279 0.0759 MDMin: 21 12:17:14 -6037.255754 0.1179 MDMin: 22 12:17:14 -6037.260398 0.0848 MDMin: 23 12:17:15 -6037.264093 0.0384 MDMin: 24 12:17:15 -6037.264900 0.0358 MDMin: 25 12:17:16 -6037.264940 0.0457 MDMin: 26 12:17:17 -6037.264820 0.0752 MDMin: 27 12:17:17 -6037.265508 0.0670 MDMin: 28 12:17:18 -6037.266045 0.0410 MDMin: 29 12:17:19 -6037.266234 0.0291 MDMin: 30 12:17:20 -6037.266367 0.0310 MDMin: 31 12:17:20 -6037.266489 0.0445 MDMin: 32 12:17:21 -6037.266583 0.0482 MDMin: 33 12:17:22 -6037.266651 0.0380 MDMin: 34 12:17:22 -6037.266708 0.0263 MDMin: 35 12:17:23 -6037.266759 0.0211 MDMin: 36 12:17:23 -6037.266818 0.0273 MDMin: 37 12:17:24 -6037.266867 0.0346 MDMin: 38 12:17:24 -6037.266901 0.0355 MDMin: 39 12:17:25 -6037.266928 0.0222 MDMin: 40 12:17:26 -6037.266952 0.0154 MDMin: 41 12:17:27 -6037.266980 0.0165 MDMin: 42 12:17:27 -6037.267005 0.0245 MDMin: 43 12:17:28 -6037.267025 0.0259 MDMin: 44 12:17:28 -6037.267040 0.0203 MDMin: 45 12:17:29 -6037.267053 0.0128 MDMin: 46 12:17:29 -6037.267065 0.0115 MDMin: 47 12:17:30 -6037.267079 0.0157 MDMin: 48 12:17:31 -6037.267092 0.0196 MDMin: 49 12:17:32 -6037.267101 0.0185 MDMin: 50 12:17:32 -6037.267108 0.0111 MDMin: 51 12:17:33 -6037.267114 0.0088 MDMin: 52 12:17:33 -6037.267122 0.0107 MDMin: 53 12:17:34 -6037.267131 0.0167 MDMin: 54 12:17:35 -6037.267136 0.0168 MDMin: 55 12:17:35 -6037.267141 0.0110 MDMin: 56 12:17:36 -6037.267144 0.0079 MDMin: 57 12:17:36 -6037.267149 0.0082 MDMin: 58 12:17:36 -6037.267155 0.0122 MDMin: 59 12:17:37 -6037.267158 0.0139 MDMin: 60 12:17:38 -6037.267161 0.0101 MDMin: 61 12:17:38 -6037.267164 0.0069 MDMin: 62 12:17:39 -6037.267167 0.0067 MDMin: 63 12:17:39 -6037.267170 0.0092 MDMin: 64 12:17:40 -6037.267172 0.0112 MDMin: 65 12:17:40 -6037.267175 0.0093 MDMin: 66 12:17:41 -6037.267176 0.0062 MDMin: 67 12:17:42 -6037.267178 0.0060 MDMin: 68 12:17:42 -6037.267180 0.0069 MDMin: 69 12:17:43 -6037.267182 0.0093 MDMin: 70 12:17:43 -6037.267184 0.0085 MDMin: 71 12:17:44 -6037.267185 0.0055 MDMin: 72 12:17:44 -6037.267187 0.0055 MDMin: 73 12:17:45 -6037.267189 0.0053 MDMin: 74 12:17:46 -6037.267190 0.0080 MDMin: 75 12:17:46 -6037.267192 0.0078 MDMin: 76 12:17:47 -6037.267193 0.0050 MDMin: 77 12:17:47 -6037.267194 0.0048 MDMin: 78 12:17:48 -6037.267196 0.0047 MDMin: 79 12:17:48 -6037.267197 0.0066 MDMin: 80 12:17:49 -6037.267198 0.0070 MDMin: 81 12:17:50 -6037.267199 0.0044 MDMin: 82 12:17:50 -6037.267200 0.0043 MDMin: 83 12:17:51 -6037.267202 0.0042 MDMin: 84 12:17:51 -6037.267203 0.0053 MDMin: 85 12:17:51 -6037.267205 0.0059 MDMin: 86 12:17:52 -6037.267205 0.0040 MDMin: 87 12:17:53 -6037.267206 0.0038 MDMin: 88 12:17:53 -6037.267208 0.0037 MDMin: 89 12:17:54 -6037.267209 0.0045 MDMin: 90 12:17:54 -6037.267210 0.0050 MDMin: 91 12:17:55 -6037.267211 0.0038 MDMin: 92 12:17:56 -6037.267212 0.0033 MDMin: 93 12:17:56 -6037.267213 0.0033 MDMin: 94 12:17:57 -6037.267215 0.0037 MDMin: 95 12:17:58 -6037.267216 0.0046 MDMin: 96 12:17:58 -6037.267217 0.0034 MDMin: 97 12:17:58 -6037.267217 0.0030 MDMin: 98 12:17:59 -6037.267219 0.0029 MDMin: 99 12:17:59 -6037.267220 0.0033 MDMin: 100 12:18:00 -6037.267221 0.0040 MDMin: 101 12:18:00 -6037.267222 0.0033 MDMin: 102 12:18:01 -6037.267223 0.0026 MDMin: 103 12:18:01 -6037.267224 0.0025 MDMin: 104 12:18:02 -6037.267225 0.0027 MDMin: 105 12:18:02 -6037.267226 0.0036 MDMin: 106 12:18:02 -6037.267227 0.0030 MDMin: 107 12:18:03 -6037.267228 0.0023 MDMin: 108 12:18:04 -6037.267229 0.0022 MDMin: 109 12:18:04 -6037.267231 0.0024 MDMin: 110 12:18:04 -6037.267232 0.0032 MDMin: 111 12:18:05 -6037.267233 0.0029 MDMin: 112 12:18:06 -6037.267234 0.0020 MDMin: 113 12:18:06 -6037.267235 0.0019 MDMin: 114 12:18:07 -6037.267236 0.0019 MDMin: 115 12:18:07 -6037.267237 0.0029 MDMin: 116 12:18:08 -6037.267238 0.0026 MDMin: 117 12:18:08 -6037.267239 0.0018 MDMin: 118 12:18:09 -6037.267240 0.0017 MDMin: 119 12:18:09 -6037.267241 0.0017 MDMin: 120 12:18:10 -6037.267243 0.0025 MDMin: 121 12:18:10 -6037.267244 0.0026 MDMin: 122 12:18:10 -6037.267244 0.0017 MDMin: 123 12:18:11 -6037.267245 0.0016 MDMin: 124 12:18:11 -6037.267247 0.0017 MDMin: 125 12:18:12 -6037.267248 0.0023 MDMin: 126 12:18:12 -6037.267249 0.0023 MDMin: 127 12:18:12 -6037.267250 0.0017 MDMin: 128 12:18:13 -6037.267251 0.0016 MDMin: 129 12:18:13 -6037.267252 0.0016 MDMin: 130 12:18:13 -6037.267253 0.0019 MDMin: 131 12:18:14 -6037.267254 0.0020 MDMin: 132 12:18:14 -6037.267255 0.0015 MDMin: 133 12:18:15 -6037.267256 0.0016 MDMin: 134 12:18:15 -6037.267257 0.0015 MDMin: 135 12:18:15 -6037.267259 0.0017 MDMin: 136 12:18:16 -6037.267260 0.0018 MDMin: 137 12:18:16 -6037.267261 0.0016 MDMin: 138 12:18:17 -6037.267262 0.0015 MDMin: 139 12:18:17 -6037.267263 0.0016 MDMin: 140 12:18:17 -6037.267264 0.0015 MDMin: 141 12:18:18 -6037.267265 0.0016 MDMin: 142 12:18:18 -6037.267266 0.0015 MDMin: 143 12:18:18 -6037.267267 0.0016 MDMin: 144 12:18:19 -6037.267268 0.0015 MDMin: 145 12:18:19 -6037.267270 0.0016 MDMin: 146 12:18:19 -6037.267271 0.0015 MDMin: 147 12:18:20 -6037.267272 0.0015 MDMin: 148 12:18:20 -6037.267272 0.0015 MDMin: 149 12:18:21 -6037.267274 0.0015 MDMin: 150 12:18:21 -6037.267275 0.0014 MDMin: 151 12:18:22 -6037.267276 0.0015 MDMin: 152 12:18:22 -6037.267277 0.0014 MDMin: 153 12:18:22 -6037.267278 0.0015 MDMin: 154 12:18:23 -6037.267279 0.0014 MDMin: 155 12:18:23 -6037.267280 0.0015 MDMin: 156 12:18:24 -6037.267282 0.0014 MDMin: 157 12:18:24 -6037.267282 0.0015 MDMin: 158 12:18:25 -6037.267283 0.0014 MDMin: 159 12:18:25 -6037.267285 0.0014 MDMin: 160 12:18:25 -6037.267286 0.0014 MDMin: 161 12:18:26 -6037.267287 0.0014 MDMin: 162 12:18:26 -6037.267288 0.0014 MDMin: 163 12:18:27 -6037.267289 0.0014 MDMin: 164 12:18:27 -6037.267290 0.0014 MDMin: 165 12:18:28 -6037.267291 0.0014 MDMin: 166 12:18:28 -6037.267292 0.0013 MDMin: 167 12:18:28 -6037.267293 0.0014 MDMin: 168 12:18:29 -6037.267294 0.0013 MDMin: 169 12:18:29 -6037.267295 0.0014 MDMin: 170 12:18:30 -6037.267297 0.0013 MDMin: 171 12:18:30 -6037.267298 0.0014 MDMin: 172 12:18:31 -6037.267299 0.0013 MDMin: 173 12:18:31 -6037.267300 0.0013 MDMin: 174 12:18:31 -6037.267301 0.0013 MDMin: 175 12:18:32 -6037.267302 0.0013 MDMin: 176 12:18:32 -6037.267303 0.0012 MDMin: 177 12:18:33 -6037.267304 0.0013 MDMin: 178 12:18:33 -6037.267305 0.0013 MDMin: 179 12:18:34 -6037.267306 0.0013 MDMin: 180 12:18:34 -6037.267308 0.0012 MDMin: 181 12:18:35 -6037.267309 0.0013 MDMin: 182 12:18:35 -6037.267310 0.0012 MDMin: 183 12:18:35 -6037.267310 0.0012 MDMin: 184 12:18:36 -6037.267312 0.0012 MDMin: 185 12:18:36 -6037.267313 0.0012 MDMin: 186 12:18:36 -6037.267314 0.0012 MDMin: 187 12:18:37 -6037.267315 0.0021 MDMin: 188 12:18:37 -6037.267317 0.0012 MDMin: 189 12:18:38 -6037.267318 0.0017 MDMin: 190 12:18:38 -6037.267320 0.0012 MDMin: 191 12:18:38 -6037.267321 0.0012 MDMin: 192 12:18:39 -6037.267322 0.0012 MDMin: 193 12:18:39 -6037.267323 0.0012 MDMin: 194 12:18:40 -6037.267324 0.0018 MDMin: 195 12:18:40 -6037.267326 0.0012 MDMin: 196 12:18:40 -6037.267327 0.0011 MDMin: 197 12:18:41 -6037.267328 0.0012 MDMin: 198 12:18:41 -6037.267329 0.0011 MDMin: 199 12:18:41 -6037.267330 0.0018 MDMin: 200 12:18:42 -6037.267332 0.0011 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 6037.263439 Iterations: 15 Function evaluations: 30 Formation Energy: 6.159765002392305 Migration Energy: 0.8856283667273601 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.9241301435454261, 6.30425428697481] [6, 0.9003696964955452, 6.21271846461741] [7, 0.8856283667273601, 6.159765002392305] [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: [0.9241301435454261, 0.9003696964955452] Fitting Results: (array([0.86773172, 7.04980297]), 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: [0.9003696964955452, 0.8856283667273601] Fitting Results: (array([0.8605565 , 8.59965071]), 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: [0.9241301435454261, 0.9003696964955452, 0.8856283667273601] Fitting Results: (array([0.86451509, 7.49966796]), array([1.99689307e-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: [6.30425428697481, 6.21271846461741] Fitting Results: (array([ 6.08698244, 27.15898026]), 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: [6.21271846461741, 6.159765002392305] Fitting Results: (array([ 6.06970242, 30.89146543]), 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: [6.30425428697481, 6.21271846461741, 6.159765002392305] Fitting Results: (array([ 6.07923585, 28.24238631]), array([1.15817163e-05]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8605564987751713, 0.003958586850557944] Vacancy Formation Energy: [6.069702420970079, 0.009533431159249872] 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" 0.8605564987751713 "source-unit" "eV" "source-std-uncert-value" 0.003958586850557944 } "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" 3.153576523065567 "source-unit" "angstrom" } "host-b" { "source-value" 3.153576523065567 "source-unit" "angstrom" } "host-c" { "source-value" 3.153576523065567 "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" [ "W" ] } } { "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" 6.069702420970079 "source-unit" "eV" "source-std-uncert-value" 0.009533431159249872 } "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" 3.153576523065567 "source-unit" "angstrom" } "host-b" { "source-value" 3.153576523065567 "source-unit" "angstrom" } "host-c" { "source-value" 3.153576523065567 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.647617027461898 "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" 3.153576523065567 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.153576523065567 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.153576523065567 "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" [ "W" ] } } ]