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 Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_W__MO_646516726498_001 bcc [3.1535765305199996] 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 22:51:09 -2187.820912 4.0093 MDMin: 1 22:51:10 -2189.025095 1.1713 MDMin: 2 22:51:10 -2189.333512 1.5082 MDMin: 3 22:51:10 -2189.528514 1.0939 MDMin: 4 22:51:11 -2189.728071 0.4212 MDMin: 5 22:51:11 -2189.778407 0.2821 MDMin: 6 22:51:11 -2189.796385 0.4811 MDMin: 7 22:51:12 -2189.768566 0.6037 MDMin: 8 22:51:12 -2189.849206 0.2832 MDMin: 9 22:51:12 -2189.870594 0.1457 MDMin: 10 22:51:13 -2189.875186 0.1742 MDMin: 11 22:51:13 -2189.860498 0.2835 MDMin: 12 22:51:13 -2189.876225 0.2180 MDMin: 13 22:51:14 -2189.891741 0.0894 MDMin: 14 22:51:14 -2189.894710 0.0838 MDMin: 15 22:51:14 -2189.892330 0.1131 MDMin: 16 22:51:15 -2189.887204 0.1654 MDMin: 17 22:51:15 -2189.896520 0.0865 MDMin: 18 22:51:15 -2189.900161 0.0576 MDMin: 19 22:51:15 -2189.899860 0.0555 MDMin: 20 22:51:16 -2189.896499 0.1013 MDMin: 21 22:51:16 -2189.898251 0.0846 MDMin: 22 22:51:16 -2189.901765 0.0515 MDMin: 23 22:51:17 -2189.902437 0.0498 MDMin: 24 22:51:17 -2189.902479 0.0527 MDMin: 25 22:51:17 -2189.902327 0.0728 MDMin: 26 22:51:18 -2189.902702 0.0741 MDMin: 27 22:51:18 -2189.903052 0.0546 MDMin: 28 22:51:18 -2189.903160 0.0459 MDMin: 29 22:51:19 -2189.903230 0.0443 MDMin: 30 22:51:19 -2189.903295 0.0465 MDMin: 31 22:51:19 -2189.903344 0.0514 MDMin: 32 22:51:19 -2189.903387 0.0463 MDMin: 33 22:51:20 -2189.903419 0.0390 MDMin: 34 22:51:20 -2189.903445 0.0354 MDMin: 35 22:51:21 -2189.903475 0.0348 MDMin: 36 22:51:21 -2189.903508 0.0404 MDMin: 37 22:51:21 -2189.903531 0.0389 MDMin: 38 22:51:22 -2189.903546 0.0343 MDMin: 39 22:51:22 -2189.903559 0.0289 MDMin: 40 22:51:22 -2189.903576 0.0280 MDMin: 41 22:51:23 -2189.903591 0.0287 MDMin: 42 22:51:23 -2189.903603 0.0320 MDMin: 43 22:51:24 -2189.903614 0.0270 MDMin: 44 22:51:24 -2189.903622 0.0235 MDMin: 45 22:51:24 -2189.903629 0.0218 MDMin: 46 22:51:25 -2189.903638 0.0227 MDMin: 47 22:51:25 -2189.903647 0.0238 MDMin: 48 22:51:25 -2189.903654 0.0238 MDMin: 49 22:51:26 -2189.903658 0.0192 MDMin: 50 22:51:26 -2189.903662 0.0175 MDMin: 51 22:51:26 -2189.903668 0.0173 MDMin: 52 22:51:26 -2189.903673 0.0204 MDMin: 53 22:51:27 -2189.903677 0.0206 MDMin: 54 22:51:27 -2189.903681 0.0151 MDMin: 55 22:51:27 -2189.903684 0.0132 MDMin: 56 22:51:28 -2189.903686 0.0136 MDMin: 57 22:51:28 -2189.903690 0.0148 MDMin: 58 22:51:28 -2189.903693 0.0168 MDMin: 59 22:51:29 -2189.903696 0.0128 MDMin: 60 22:51:29 -2189.903697 0.0112 MDMin: 61 22:51:29 -2189.903699 0.0103 MDMin: 62 22:51:30 -2189.903702 0.0115 MDMin: 63 22:51:30 -2189.903705 0.0131 MDMin: 64 22:51:30 -2189.903706 0.0105 MDMin: 65 22:51:31 -2189.903707 0.0088 MDMin: 66 22:51:31 -2189.903709 0.0088 MDMin: 67 22:51:32 -2189.903711 0.0090 MDMin: 68 22:51:32 -2189.903713 0.0112 MDMin: 69 22:51:32 -2189.903715 0.0093 MDMin: 70 22:51:33 -2189.903716 0.0079 MDMin: 71 22:51:33 -2189.903717 0.0075 MDMin: 72 22:51:33 -2189.903719 0.0075 MDMin: 73 22:51:33 -2189.903721 0.0097 MDMin: 74 22:51:34 -2189.903722 0.0082 MDMin: 75 22:51:34 -2189.903723 0.0068 MDMin: 76 22:51:34 -2189.903724 0.0067 MDMin: 77 22:51:35 -2189.903726 0.0065 MDMin: 78 22:51:35 -2189.903728 0.0084 MDMin: 79 22:51:36 -2189.903729 0.0082 MDMin: 80 22:51:36 -2189.903730 0.0060 MDMin: 81 22:51:36 -2189.903731 0.0059 MDMin: 82 22:51:37 -2189.903732 0.0057 MDMin: 83 22:51:37 -2189.903734 0.0079 MDMin: 84 22:51:37 -2189.903736 0.0074 MDMin: 85 22:51:38 -2189.903737 0.0053 MDMin: 86 22:51:38 -2189.903738 0.0051 MDMin: 87 22:51:39 -2189.903739 0.0051 MDMin: 88 22:51:39 -2189.903741 0.0068 MDMin: 89 22:51:39 -2189.903742 0.0071 MDMin: 90 22:51:40 -2189.903743 0.0047 MDMin: 91 22:51:40 -2189.903744 0.0046 MDMin: 92 22:51:40 -2189.903745 0.0045 MDMin: 93 22:51:40 -2189.903747 0.0060 MDMin: 94 22:51:41 -2189.903748 0.0061 MDMin: 95 22:51:41 -2189.903749 0.0042 MDMin: 96 22:51:42 -2189.903750 0.0040 MDMin: 97 22:51:42 -2189.903751 0.0040 MDMin: 98 22:51:43 -2189.903753 0.0052 MDMin: 99 22:51:43 -2189.903754 0.0055 MDMin: 100 22:51:43 -2189.903755 0.0037 MDMin: 101 22:51:44 -2189.903756 0.0036 MDMin: 102 22:51:44 -2189.903758 0.0036 MDMin: 103 22:51:44 -2189.903759 0.0047 MDMin: 104 22:51:45 -2189.903761 0.0048 MDMin: 105 22:51:45 -2189.903762 0.0034 MDMin: 106 22:51:45 -2189.903762 0.0032 MDMin: 107 22:51:46 -2189.903764 0.0032 MDMin: 108 22:51:46 -2189.903766 0.0041 MDMin: 109 22:51:46 -2189.903767 0.0043 MDMin: 110 22:51:46 -2189.903768 0.0030 MDMin: 111 22:51:47 -2189.903768 0.0029 MDMin: 112 22:51:47 -2189.903770 0.0029 MDMin: 113 22:51:47 -2189.903771 0.0038 MDMin: 114 22:51:48 -2189.903773 0.0038 MDMin: 115 22:51:48 -2189.903774 0.0027 MDMin: 116 22:51:48 -2189.903774 0.0026 MDMin: 117 22:51:48 -2189.903776 0.0026 MDMin: 118 22:51:49 -2189.903778 0.0032 MDMin: 119 22:51:49 -2189.903779 0.0034 MDMin: 120 22:51:49 -2189.903780 0.0025 MDMin: 121 22:51:50 -2189.903780 0.0025 MDMin: 122 22:51:50 -2189.903782 0.0025 MDMin: 123 22:51:51 -2189.903784 0.0029 MDMin: 124 22:51:51 -2189.903785 0.0029 MDMin: 125 22:51:51 -2189.903786 0.0025 MDMin: 126 22:51:51 -2189.903786 0.0024 MDMin: 127 22:51:52 -2189.903788 0.0025 MDMin: 128 22:51:52 -2189.903790 0.0025 MDMin: 129 22:51:52 -2189.903791 0.0026 MDMin: 130 22:51:53 -2189.903792 0.0024 MDMin: 131 22:51:53 -2189.903792 0.0025 MDMin: 132 22:51:53 -2189.903794 0.0024 MDMin: 133 22:51:53 -2189.903796 0.0025 MDMin: 134 22:51:54 -2189.903797 0.0023 MDMin: 135 22:51:54 -2189.903798 0.0025 MDMin: 136 22:51:54 -2189.903799 0.0024 MDMin: 137 22:51:55 -2189.903800 0.0025 MDMin: 138 22:51:55 -2189.903801 0.0023 MDMin: 139 22:51:55 -2189.903803 0.0025 MDMin: 140 22:51:56 -2189.903804 0.0023 MDMin: 141 22:51:56 -2189.903805 0.0024 MDMin: 142 22:51:56 -2189.903806 0.0023 MDMin: 143 22:51:56 -2189.903808 0.0024 MDMin: 144 22:51:57 -2189.903809 0.0023 MDMin: 145 22:51:57 -2189.903810 0.0024 MDMin: 146 22:51:57 -2189.903810 0.0023 MDMin: 147 22:51:58 -2189.903812 0.0024 MDMin: 148 22:51:58 -2189.903813 0.0023 MDMin: 149 22:51:58 -2189.903815 0.0024 MDMin: 150 22:51:58 -2189.903815 0.0023 MDMin: 151 22:51:59 -2189.903816 0.0023 MDMin: 152 22:51:59 -2189.903818 0.0022 MDMin: 153 22:51:59 -2189.903819 0.0023 MDMin: 154 22:52:00 -2189.903820 0.0022 MDMin: 155 22:52:00 -2189.903821 0.0023 MDMin: 156 22:52:01 -2189.903822 0.0022 MDMin: 157 22:52:01 -2189.903823 0.0023 MDMin: 158 22:52:01 -2189.903824 0.0022 MDMin: 159 22:52:02 -2189.903826 0.0023 MDMin: 160 22:52:02 -2189.903827 0.0022 MDMin: 161 22:52:02 -2189.903828 0.0022 MDMin: 162 22:52:03 -2189.903829 0.0022 MDMin: 163 22:52:03 -2189.903830 0.0022 MDMin: 164 22:52:03 -2189.903832 0.0021 MDMin: 165 22:52:03 -2189.903832 0.0022 MDMin: 166 22:52:04 -2189.903833 0.0021 MDMin: 167 22:52:04 -2189.903835 0.0022 MDMin: 168 22:52:05 -2189.903836 0.0021 MDMin: 169 22:52:05 -2189.903837 0.0022 MDMin: 170 22:52:05 -2189.903838 0.0021 MDMin: 171 22:52:06 -2189.903839 0.0021 MDMin: 172 22:52:06 -2189.903840 0.0021 MDMin: 173 22:52:06 -2189.903841 0.0021 MDMin: 174 22:52:06 -2189.903843 0.0020 MDMin: 175 22:52:07 -2189.903843 0.0021 MDMin: 176 22:52:07 -2189.903844 0.0020 MDMin: 177 22:52:07 -2189.903846 0.0021 MDMin: 178 22:52:07 -2189.903847 0.0020 MDMin: 179 22:52:08 -2189.903848 0.0021 MDMin: 180 22:52:08 -2189.903849 0.0020 MDMin: 181 22:52:08 -2189.903850 0.0020 MDMin: 182 22:52:09 -2189.903851 0.0020 MDMin: 183 22:52:09 -2189.903852 0.0020 MDMin: 184 22:52:09 -2189.903853 0.0020 MDMin: 185 22:52:10 -2189.903855 0.0020 MDMin: 186 22:52:10 -2189.903855 0.0019 MDMin: 187 22:52:10 -2189.903856 0.0020 MDMin: 188 22:52:10 -2189.903858 0.0019 MDMin: 189 22:52:11 -2189.903859 0.0020 MDMin: 190 22:52:11 -2189.903860 0.0019 MDMin: 191 22:52:11 -2189.903861 0.0019 MDMin: 192 22:52:11 -2189.903862 0.0019 MDMin: 193 22:52:12 -2189.903863 0.0019 MDMin: 194 22:52:12 -2189.903864 0.0019 MDMin: 195 22:52:13 -2189.903865 0.0019 MDMin: 196 22:52:13 -2189.903866 0.0019 MDMin: 197 22:52:13 -2189.903867 0.0019 MDMin: 198 22:52:13 -2189.903868 0.0018 MDMin: 199 22:52:14 -2189.903870 0.0019 [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: 6.30425291602 Migration Energy: 0.924131594707 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:52:22 -3793.846899 4.0356 MDMin: 1 22:52:22 -3795.060931 1.1720 MDMin: 2 22:52:23 -3795.360407 1.5539 MDMin: 3 22:52:23 -3795.562454 1.1032 MDMin: 4 22:52:24 -3795.761821 0.4315 MDMin: 5 22:52:24 -3795.813355 0.2776 MDMin: 6 22:52:25 -3795.836715 0.4387 MDMin: 7 22:52:26 -3795.796211 0.6060 MDMin: 8 22:52:26 -3795.876368 0.3438 MDMin: 9 22:52:27 -3795.909364 0.1415 MDMin: 10 22:52:27 -3795.917540 0.1372 MDMin: 11 22:52:28 -3795.911924 0.1962 MDMin: 12 22:52:28 -3795.912791 0.2232 MDMin: 13 22:52:29 -3795.934464 0.0979 MDMin: 14 22:52:29 -3795.940274 0.0843 MDMin: 15 22:52:29 -3795.940178 0.0875 MDMin: 16 22:52:30 -3795.927675 0.1771 MDMin: 17 22:52:30 -3795.936281 0.1300 MDMin: 18 22:52:31 -3795.946205 0.0632 MDMin: 19 22:52:31 -3795.948608 0.0514 MDMin: 20 22:52:31 -3795.947962 0.0573 MDMin: 21 22:52:32 -3795.942991 0.1013 MDMin: 22 22:52:32 -3795.945901 0.0857 MDMin: 23 22:52:33 -3795.950008 0.0381 MDMin: 24 22:52:33 -3795.950960 0.0356 MDMin: 25 22:52:34 -3795.950972 0.0357 MDMin: 26 22:52:34 -3795.950750 0.0586 MDMin: 27 22:52:35 -3795.951091 0.0599 MDMin: 28 22:52:35 -3795.951580 0.0396 MDMin: 29 22:52:36 -3795.951723 0.0294 MDMin: 30 22:52:36 -3795.951787 0.0273 MDMin: 31 22:52:37 -3795.951840 0.0332 MDMin: 32 22:52:37 -3795.951886 0.0401 MDMin: 33 22:52:38 -3795.951918 0.0379 MDMin: 34 22:52:38 -3795.951945 0.0285 MDMin: 35 22:52:38 -3795.951965 0.0233 MDMin: 36 22:52:39 -3795.951984 0.0229 MDMin: 37 22:52:39 -3795.952005 0.0273 MDMin: 38 22:52:40 -3795.952018 0.0331 MDMin: 39 22:52:40 -3795.952030 0.0267 MDMin: 40 22:52:41 -3795.952038 0.0199 MDMin: 41 22:52:41 -3795.952045 0.0189 MDMin: 42 22:52:41 -3795.952055 0.0187 MDMin: 43 22:52:42 -3795.952061 0.0224 MDMin: 44 22:52:42 -3795.952068 0.0243 MDMin: 45 22:52:43 -3795.952072 0.0185 MDMin: 46 22:52:44 -3795.952075 0.0165 MDMin: 47 22:52:44 -3795.952079 0.0150 MDMin: 48 22:52:44 -3795.952083 0.0155 MDMin: 49 22:52:45 -3795.952086 0.0197 MDMin: 50 22:52:45 -3795.952089 0.0181 MDMin: 51 22:52:46 -3795.952091 0.0131 MDMin: 52 22:52:46 -3795.952093 0.0133 MDMin: 53 22:52:47 -3795.952096 0.0118 MDMin: 54 22:52:47 -3795.952098 0.0156 MDMin: 55 22:52:48 -3795.952100 0.0176 MDMin: 56 22:52:48 -3795.952102 0.0128 MDMin: 57 22:52:48 -3795.952103 0.0102 MDMin: 58 22:52:49 -3795.952104 0.0106 MDMin: 59 22:52:49 -3795.952106 0.0108 MDMin: 60 22:52:50 -3795.952108 0.0137 MDMin: 61 22:52:50 -3795.952109 0.0125 MDMin: 62 22:52:50 -3795.952110 0.0091 MDMin: 63 22:52:51 -3795.952112 0.0088 MDMin: 64 22:52:51 -3795.952113 0.0087 MDMin: 65 22:52:52 -3795.952115 0.0113 MDMin: 66 22:52:52 -3795.952116 0.0118 MDMin: 67 22:52:53 -3795.952117 0.0081 MDMin: 68 22:52:53 -3795.952118 0.0079 MDMin: 69 22:52:54 -3795.952119 0.0075 MDMin: 70 22:52:54 -3795.952121 0.0084 MDMin: 71 22:52:55 -3795.952122 0.0098 MDMin: 72 22:52:55 -3795.952123 0.0079 MDMin: 73 22:52:56 -3795.952124 0.0068 MDMin: 74 22:52:56 -3795.952125 0.0068 MDMin: 75 22:52:57 -3795.952126 0.0065 MDMin: 76 22:52:57 -3795.952128 0.0081 MDMin: 77 22:52:57 -3795.952129 0.0074 MDMin: 78 22:52:58 -3795.952130 0.0062 MDMin: 79 22:52:58 -3795.952131 0.0059 MDMin: 80 22:52:59 -3795.952132 0.0058 MDMin: 81 22:52:59 -3795.952134 0.0071 MDMin: 82 22:53:00 -3795.952135 0.0072 MDMin: 83 22:53:00 -3795.952136 0.0054 MDMin: 84 22:53:01 -3795.952136 0.0053 MDMin: 85 22:53:01 -3795.952138 0.0051 MDMin: 86 22:53:02 -3795.952139 0.0056 MDMin: 87 22:53:02 -3795.952140 0.0066 MDMin: 88 22:53:03 -3795.952141 0.0049 MDMin: 89 22:53:03 -3795.952142 0.0046 MDMin: 90 22:53:03 -3795.952143 0.0045 MDMin: 91 22:53:04 -3795.952145 0.0046 MDMin: 92 22:53:04 -3795.952146 0.0056 MDMin: 93 22:53:05 -3795.952147 0.0049 MDMin: 94 22:53:05 -3795.952148 0.0041 MDMin: 95 22:53:06 -3795.952149 0.0040 MDMin: 96 22:53:06 -3795.952150 0.0039 MDMin: 97 22:53:06 -3795.952151 0.0051 MDMin: 98 22:53:07 -3795.952153 0.0047 MDMin: 99 22:53:07 -3795.952153 0.0036 MDMin: 100 22:53:08 -3795.952154 0.0035 MDMin: 101 22:53:08 -3795.952155 0.0034 MDMin: 102 22:53:09 -3795.952157 0.0045 MDMin: 103 22:53:10 -3795.952158 0.0047 MDMin: 104 22:53:10 -3795.952159 0.0031 MDMin: 105 22:53:10 -3795.952160 0.0031 MDMin: 106 22:53:11 -3795.952161 0.0030 MDMin: 107 22:53:11 -3795.952163 0.0038 MDMin: 108 22:53:12 -3795.952164 0.0041 MDMin: 109 22:53:12 -3795.952165 0.0030 MDMin: 110 22:53:13 -3795.952166 0.0027 MDMin: 111 22:53:13 -3795.952167 0.0027 MDMin: 112 22:53:14 -3795.952168 0.0030 MDMin: 113 22:53:14 -3795.952169 0.0036 MDMin: 114 22:53:14 -3795.952170 0.0028 MDMin: 115 22:53:15 -3795.952171 0.0024 MDMin: 116 22:53:15 -3795.952172 0.0023 MDMin: 117 22:53:16 -3795.952174 0.0026 MDMin: 118 22:53:16 -3795.952175 0.0032 MDMin: 119 22:53:16 -3795.952176 0.0027 MDMin: 120 22:53:17 -3795.952177 0.0021 MDMin: 121 22:53:17 -3795.952178 0.0021 MDMin: 122 22:53:18 -3795.952179 0.0021 MDMin: 123 22:53:18 -3795.952180 0.0028 MDMin: 124 22:53:19 -3795.952181 0.0026 MDMin: 125 22:53:19 -3795.952182 0.0021 MDMin: 126 22:53:19 -3795.952183 0.0020 MDMin: 127 22:53:20 -3795.952184 0.0021 MDMin: 128 22:53:20 -3795.952186 0.0025 MDMin: 129 22:53:20 -3795.952187 0.0025 MDMin: 130 22:53:21 -3795.952188 0.0020 MDMin: 131 22:53:21 -3795.952189 0.0020 MDMin: 132 22:53:22 -3795.952190 0.0020 MDMin: 133 22:53:22 -3795.952192 0.0023 MDMin: 134 22:53:23 -3795.952193 0.0024 MDMin: 135 22:53:23 -3795.952194 0.0020 MDMin: 136 22:53:24 -3795.952194 0.0020 MDMin: 137 22:53:24 -3795.952196 0.0020 MDMin: 138 22:53:24 -3795.952197 0.0019 MDMin: 139 22:53:25 -3795.952198 0.0021 MDMin: 140 22:53:26 -3795.952199 0.0019 MDMin: 141 22:53:26 -3795.952200 0.0020 MDMin: 142 22:53:27 -3795.952201 0.0019 MDMin: 143 22:53:27 -3795.952202 0.0020 MDMin: 144 22:53:27 -3795.952204 0.0020 MDMin: 145 22:53:28 -3795.952205 0.0020 MDMin: 146 22:53:28 -3795.952206 0.0019 MDMin: 147 22:53:29 -3795.952207 0.0019 MDMin: 148 22:53:29 -3795.952208 0.0019 MDMin: 149 22:53:30 -3795.952209 0.0020 MDMin: 150 22:53:30 -3795.952210 0.0019 MDMin: 151 22:53:30 -3795.952211 0.0019 MDMin: 152 22:53:31 -3795.952212 0.0019 MDMin: 153 22:53:31 -3795.952214 0.0019 MDMin: 154 22:53:32 -3795.952215 0.0018 MDMin: 155 22:53:32 -3795.952216 0.0019 MDMin: 156 22:53:32 -3795.952217 0.0018 MDMin: 157 22:53:33 -3795.952218 0.0019 MDMin: 158 22:53:33 -3795.952219 0.0018 MDMin: 159 22:53:34 -3795.952220 0.0019 MDMin: 160 22:53:34 -3795.952221 0.0018 MDMin: 161 22:53:35 -3795.952222 0.0018 MDMin: 162 22:53:35 -3795.952223 0.0018 MDMin: 163 22:53:36 -3795.952224 0.0018 MDMin: 164 22:53:36 -3795.952226 0.0018 MDMin: 165 22:53:37 -3795.952227 0.0018 MDMin: 166 22:53:37 -3795.952227 0.0018 MDMin: 167 22:53:37 -3795.952229 0.0018 MDMin: 168 22:53:38 -3795.952230 0.0017 MDMin: 169 22:53:38 -3795.952231 0.0018 MDMin: 170 22:53:38 -3795.952232 0.0017 MDMin: 171 22:53:39 -3795.952233 0.0018 MDMin: 172 22:53:39 -3795.952234 0.0017 MDMin: 173 22:53:39 -3795.952235 0.0017 MDMin: 174 22:53:40 -3795.952236 0.0017 MDMin: 175 22:53:40 -3795.952237 0.0017 MDMin: 176 22:53:41 -3795.952238 0.0017 MDMin: 177 22:53:41 -3795.952239 0.0017 MDMin: 178 22:53:41 -3795.952241 0.0016 MDMin: 179 22:53:42 -3795.952241 0.0017 MDMin: 180 22:53:42 -3795.952242 0.0016 MDMin: 181 22:53:42 -3795.952244 0.0017 MDMin: 182 22:53:43 -3795.952245 0.0016 MDMin: 183 22:53:43 -3795.952246 0.0017 MDMin: 184 22:53:44 -3795.952247 0.0016 MDMin: 185 22:53:44 -3795.952248 0.0016 MDMin: 186 22:53:45 -3795.952249 0.0016 MDMin: 187 22:53:45 -3795.952250 0.0016 MDMin: 188 22:53:45 -3795.952251 0.0016 MDMin: 189 22:53:46 -3795.952252 0.0016 MDMin: 190 22:53:46 -3795.952253 0.0016 MDMin: 191 22:53:46 -3795.952254 0.0016 MDMin: 192 22:53:47 -3795.952255 0.0015 MDMin: 193 22:53:47 -3795.952256 0.0016 MDMin: 194 22:53:47 -3795.952257 0.0015 MDMin: 195 22:53:48 -3795.952258 0.0016 MDMin: 196 22:53:48 -3795.952260 0.0015 MDMin: 197 22:53:49 -3795.952261 0.0015 MDMin: 198 22:53:49 -3795.952261 0.0015 MDMin: 199 22:53:49 -3795.952263 0.0015 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3795.948382 Iterations: 15 Function evaluations: 30 Formation Energy: 6.21271442697 Migration Energy: 0.900372879247 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:54:00 -6035.145648 4.0517 MDMin: 1 22:54:01 -6036.366382 1.1733 MDMin: 2 22:54:01 -6036.660562 1.5845 MDMin: 3 22:54:02 -6036.867187 1.1124 MDMin: 4 22:54:03 -6037.067683 0.4389 MDMin: 5 22:54:04 -6037.119600 0.2753 MDMin: 6 22:54:05 -6037.146101 0.4286 MDMin: 7 22:54:06 -6037.102313 0.6303 MDMin: 8 22:54:06 -6037.182339 0.3722 MDMin: 9 22:54:07 -6037.217501 0.1398 MDMin: 10 22:54:08 -6037.226279 0.1513 MDMin: 11 22:54:09 -6037.220930 0.2324 MDMin: 12 22:54:10 -6037.220960 0.2720 MDMin: 13 22:54:10 -6037.244839 0.1030 MDMin: 14 22:54:11 -6037.250947 0.0806 MDMin: 15 22:54:12 -6037.251105 0.1027 MDMin: 16 22:54:13 -6037.237530 0.2149 MDMin: 17 22:54:13 -6037.248551 0.1491 MDMin: 18 22:54:14 -6037.259096 0.0673 MDMin: 19 22:54:14 -6037.261385 0.0492 MDMin: 20 22:54:15 -6037.260475 0.0739 MDMin: 21 22:54:16 -6037.255653 0.1187 MDMin: 22 22:54:16 -6037.260200 0.0871 MDMin: 23 22:54:17 -6037.264087 0.0384 MDMin: 24 22:54:17 -6037.264955 0.0355 MDMin: 25 22:54:18 -6037.265031 0.0444 MDMin: 26 22:54:19 -6037.264862 0.0763 MDMin: 27 22:54:19 -6037.265495 0.0701 MDMin: 28 22:54:20 -6037.266053 0.0424 MDMin: 29 22:54:20 -6037.266244 0.0302 MDMin: 30 22:54:21 -6037.266372 0.0302 MDMin: 31 22:54:22 -6037.266492 0.0423 MDMin: 32 22:54:22 -6037.266587 0.0474 MDMin: 33 22:54:23 -6037.266659 0.0393 MDMin: 34 22:54:23 -6037.266714 0.0271 MDMin: 35 22:54:24 -6037.266763 0.0208 MDMin: 36 22:54:25 -6037.266820 0.0261 MDMin: 37 22:54:25 -6037.266870 0.0345 MDMin: 38 22:54:26 -6037.266906 0.0366 MDMin: 39 22:54:26 -6037.266933 0.0233 MDMin: 40 22:54:27 -6037.266955 0.0161 MDMin: 41 22:54:28 -6037.266981 0.0160 MDMin: 42 22:54:29 -6037.267007 0.0232 MDMin: 43 22:54:29 -6037.267026 0.0254 MDMin: 44 22:54:30 -6037.267041 0.0212 MDMin: 45 22:54:31 -6037.267053 0.0133 MDMin: 46 22:54:31 -6037.267065 0.0114 MDMin: 47 22:54:32 -6037.267080 0.0149 MDMin: 48 22:54:32 -6037.267092 0.0196 MDMin: 49 22:54:33 -6037.267101 0.0193 MDMin: 50 22:54:34 -6037.267108 0.0118 MDMin: 51 22:54:34 -6037.267114 0.0087 MDMin: 52 22:54:35 -6037.267122 0.0102 MDMin: 53 22:54:36 -6037.267130 0.0164 MDMin: 54 22:54:37 -6037.267136 0.0172 MDMin: 55 22:54:38 -6037.267140 0.0117 MDMin: 56 22:54:39 -6037.267144 0.0079 MDMin: 57 22:54:39 -6037.267148 0.0079 MDMin: 58 22:54:40 -6037.267154 0.0116 MDMin: 59 22:54:41 -6037.267158 0.0138 MDMin: 60 22:54:41 -6037.267160 0.0106 MDMin: 61 22:54:42 -6037.267163 0.0069 MDMin: 62 22:54:43 -6037.267165 0.0067 MDMin: 63 22:54:44 -6037.267169 0.0087 MDMin: 64 22:54:45 -6037.267171 0.0112 MDMin: 65 22:54:45 -6037.267173 0.0098 MDMin: 66 22:54:46 -6037.267175 0.0062 MDMin: 67 22:54:47 -6037.267177 0.0060 MDMin: 68 22:54:47 -6037.267179 0.0065 MDMin: 69 22:54:48 -6037.267181 0.0094 MDMin: 70 22:54:49 -6037.267183 0.0090 MDMin: 71 22:54:49 -6037.267184 0.0055 MDMin: 72 22:54:50 -6037.267185 0.0054 MDMin: 73 22:54:50 -6037.267187 0.0052 MDMin: 74 22:54:51 -6037.267189 0.0081 MDMin: 75 22:54:52 -6037.267190 0.0083 MDMin: 76 22:54:53 -6037.267191 0.0051 MDMin: 77 22:54:53 -6037.267192 0.0048 MDMin: 78 22:54:54 -6037.267194 0.0047 MDMin: 79 22:54:55 -6037.267195 0.0062 MDMin: 80 22:54:56 -6037.267197 0.0069 MDMin: 81 22:54:56 -6037.267198 0.0046 MDMin: 82 22:54:57 -6037.267199 0.0043 MDMin: 83 22:54:58 -6037.267200 0.0042 MDMin: 84 22:54:58 -6037.267201 0.0050 MDMin: 85 22:54:59 -6037.267203 0.0059 MDMin: 86 22:55:00 -6037.267204 0.0042 MDMin: 87 22:55:01 -6037.267204 0.0038 MDMin: 88 22:55:01 -6037.267206 0.0037 MDMin: 89 22:55:02 -6037.267207 0.0043 MDMin: 90 22:55:02 -6037.267208 0.0050 MDMin: 91 22:55:03 -6037.267209 0.0041 MDMin: 92 22:55:04 -6037.267210 0.0033 MDMin: 93 22:55:04 -6037.267211 0.0033 MDMin: 94 22:55:05 -6037.267212 0.0035 MDMin: 95 22:55:05 -6037.267213 0.0046 MDMin: 96 22:55:06 -6037.267214 0.0037 MDMin: 97 22:55:07 -6037.267215 0.0030 MDMin: 98 22:55:07 -6037.267216 0.0029 MDMin: 99 22:55:08 -6037.267218 0.0031 MDMin: 100 22:55:08 -6037.267219 0.0040 MDMin: 101 22:55:09 -6037.267220 0.0036 MDMin: 102 22:55:10 -6037.267221 0.0026 MDMin: 103 22:55:10 -6037.267221 0.0025 MDMin: 104 22:55:11 -6037.267223 0.0025 MDMin: 105 22:55:11 -6037.267224 0.0037 MDMin: 106 22:55:12 -6037.267225 0.0033 MDMin: 107 22:55:13 -6037.267226 0.0023 MDMin: 108 22:55:13 -6037.267227 0.0022 MDMin: 109 22:55:14 -6037.267228 0.0022 MDMin: 110 22:55:15 -6037.267229 0.0032 MDMin: 111 22:55:16 -6037.267230 0.0032 MDMin: 112 22:55:16 -6037.267231 0.0020 MDMin: 113 22:55:17 -6037.267232 0.0019 MDMin: 114 22:55:18 -6037.267233 0.0019 MDMin: 115 22:55:18 -6037.267235 0.0030 MDMin: 116 22:55:19 -6037.267236 0.0030 MDMin: 117 22:55:20 -6037.267236 0.0018 MDMin: 118 22:55:20 -6037.267237 0.0017 MDMin: 119 22:55:21 -6037.267238 0.0017 MDMin: 120 22:55:21 -6037.267240 0.0024 MDMin: 121 22:55:22 -6037.267241 0.0026 MDMin: 122 22:55:22 -6037.267242 0.0017 MDMin: 123 22:55:23 -6037.267242 0.0016 MDMin: 124 22:55:23 -6037.267244 0.0017 MDMin: 125 22:55:24 -6037.267245 0.0021 MDMin: 126 22:55:25 -6037.267246 0.0022 MDMin: 127 22:55:25 -6037.267247 0.0017 MDMin: 128 22:55:26 -6037.267248 0.0016 MDMin: 129 22:55:27 -6037.267249 0.0016 MDMin: 130 22:55:27 -6037.267250 0.0018 MDMin: 131 22:55:28 -6037.267251 0.0020 MDMin: 132 22:55:28 -6037.267252 0.0015 MDMin: 133 22:55:29 -6037.267253 0.0016 MDMin: 134 22:55:29 -6037.267254 0.0016 MDMin: 135 22:55:30 -6037.267256 0.0016 MDMin: 136 22:55:31 -6037.267257 0.0017 MDMin: 137 22:55:31 -6037.267258 0.0016 MDMin: 138 22:55:32 -6037.267258 0.0015 MDMin: 139 22:55:33 -6037.267260 0.0016 MDMin: 140 22:55:33 -6037.267261 0.0015 MDMin: 141 22:55:34 -6037.267262 0.0016 MDMin: 142 22:55:34 -6037.267263 0.0015 MDMin: 143 22:55:35 -6037.267264 0.0016 MDMin: 144 22:55:35 -6037.267265 0.0015 MDMin: 145 22:55:36 -6037.267266 0.0016 MDMin: 146 22:55:37 -6037.267267 0.0015 MDMin: 147 22:55:37 -6037.267268 0.0015 MDMin: 148 22:55:38 -6037.267269 0.0015 MDMin: 149 22:55:39 -6037.267270 0.0015 MDMin: 150 22:55:39 -6037.267271 0.0014 MDMin: 151 22:55:40 -6037.267273 0.0015 MDMin: 152 22:55:41 -6037.267273 0.0014 MDMin: 153 22:55:42 -6037.267274 0.0015 MDMin: 154 22:55:42 -6037.267275 0.0014 MDMin: 155 22:55:43 -6037.267277 0.0015 MDMin: 156 22:55:43 -6037.267278 0.0014 MDMin: 157 22:55:44 -6037.267279 0.0015 MDMin: 158 22:55:45 -6037.267279 0.0014 MDMin: 159 22:55:45 -6037.267281 0.0014 MDMin: 160 22:55:46 -6037.267282 0.0014 MDMin: 161 22:55:47 -6037.267283 0.0014 MDMin: 162 22:55:47 -6037.267284 0.0014 MDMin: 163 22:55:48 -6037.267285 0.0014 MDMin: 164 22:55:49 -6037.267286 0.0014 MDMin: 165 22:55:49 -6037.267287 0.0014 MDMin: 166 22:55:50 -6037.267288 0.0013 MDMin: 167 22:55:50 -6037.267289 0.0014 MDMin: 168 22:55:51 -6037.267290 0.0013 MDMin: 169 22:55:52 -6037.267291 0.0014 MDMin: 170 22:55:52 -6037.267293 0.0013 MDMin: 171 22:55:53 -6037.267294 0.0014 MDMin: 172 22:55:54 -6037.267295 0.0013 MDMin: 173 22:55:54 -6037.267295 0.0013 MDMin: 174 22:55:55 -6037.267297 0.0013 MDMin: 175 22:55:55 -6037.267298 0.0013 MDMin: 176 22:55:56 -6037.267299 0.0013 MDMin: 177 22:55:57 -6037.267300 0.0013 MDMin: 178 22:55:57 -6037.267301 0.0013 MDMin: 179 22:55:58 -6037.267302 0.0013 MDMin: 180 22:55:58 -6037.267303 0.0012 MDMin: 181 22:55:59 -6037.267304 0.0013 MDMin: 182 22:56:00 -6037.267305 0.0012 MDMin: 183 22:56:00 -6037.267306 0.0013 MDMin: 184 22:56:01 -6037.267307 0.0012 MDMin: 185 22:56:01 -6037.267309 0.0013 MDMin: 186 22:56:02 -6037.267310 0.0012 MDMin: 187 22:56:03 -6037.267311 0.0012 MDMin: 188 22:56:03 -6037.267311 0.0012 MDMin: 189 22:56:04 -6037.267313 0.0012 MDMin: 190 22:56:04 -6037.267314 0.0012 MDMin: 191 22:56:05 -6037.267315 0.0012 MDMin: 192 22:56:06 -6037.267316 0.0012 MDMin: 193 22:56:06 -6037.267317 0.0012 MDMin: 194 22:56:07 -6037.267318 0.0012 MDMin: 195 22:56:08 -6037.267319 0.0012 MDMin: 196 22:56:08 -6037.267320 0.0011 MDMin: 197 22:56:09 -6037.267321 0.0012 MDMin: 198 22:56:10 -6037.267322 0.0011 MDMin: 199 22:56:10 -6037.267323 0.0012 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 6037.263435 Iterations: 15 Function evaluations: 30 Formation Energy: 6.15975895122 Migration Energy: 0.885638445285 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.9241315947074327, 6.304252916017958] [6, 0.9003728792467882, 6.212714426968887] [7, 0.8856384452847124, 6.1597589512211925] [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: [0.9241315947074327, 0.9003728792467882] Fitting Results: (array([0.86773728, 7.0492892 ]), 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: [0.9003728792467882, 0.8856384452847124] Fitting Results: (array([0.86057831, 8.5956279 ]), 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: [0.9241315947074327, 0.9003728792467882, 0.8856384452847124] Fitting Results: (array([0.86452793, 7.49813565]), array([1.9878609e-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: [6.304252916017958, 6.212714426968887] Fitting Results: (array([ 6.08697474, 27.15977148]), 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: [6.212714426968887, 6.1597589512211925] Fitting Results: (array([ 6.06969295, 30.89264006]), 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: [6.304252916017958, 6.212714426968887, 6.1597589512211925] Fitting Results: (array([ 6.07922736, 28.24328881]), array([1.15840959e-05]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8605783056326779, 0.003949633679425425] Vacancy Formation Energy: [6.069692945225114, 0.00953441243945957] FIRE Uncertainty: 6.13865631749e-06 [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" 0.8605783056326779 "source-unit" "eV" "source-std-uncert-value" 0.003949633679425425 } "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" 3.1535765305199996 "source-unit" "angstrom" } "host-b" { "source-value" 3.1535765305199996 "source-unit" "angstrom" } "host-c" { "source-value" 3.1535765305199996 "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" 6.069692945225114 "source-unit" "eV" "source-std-uncert-value" 0.00953441243945957 } "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" 3.1535765305199996 "source-unit" "angstrom" } "host-b" { "source-value" 3.1535765305199996 "source-unit" "angstrom" } "host-c" { "source-value" 3.1535765305199996 "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" -17.647617027461852 "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" 3.1535765305199996 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1535765305199996 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1535765305199996 "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" ] } } ]