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: Zr EAM_Dynamo_Zhou_Johnson_Zr__MO_103270551167_003 hcp [3.17588081422, 5.349712827159999] 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 23:03:54 -1578.097750 1.9631 MDMin: 1 23:03:54 -1578.376147 1.4923 MDMin: 2 23:03:55 -1578.782589 0.5507 MDMin: 3 23:03:55 -1578.945251 0.1534 MDMin: 4 23:03:55 -1578.987300 0.2402 MDMin: 5 23:03:56 -1579.001191 0.1044 MDMin: 6 23:03:56 -1579.010120 0.0993 MDMin: 7 23:03:56 -1579.017479 0.1398 MDMin: 8 23:03:56 -1579.021918 0.1898 MDMin: 9 23:03:57 -1579.024108 0.0575 MDMin: 10 23:03:57 -1579.026271 0.0525 MDMin: 11 23:03:57 -1579.028556 0.0619 MDMin: 12 23:03:58 -1579.030384 0.0881 MDMin: 13 23:03:58 -1579.031519 0.0772 MDMin: 14 23:03:58 -1579.032100 0.0318 MDMin: 15 23:03:59 -1579.033028 0.0262 MDMin: 16 23:03:59 -1579.033945 0.0417 MDMin: 17 23:03:59 -1579.035035 0.0920 MDMin: 18 23:04:00 -1579.035730 0.0945 MDMin: 19 23:04:00 -1579.035937 0.0144 MDMin: 20 23:04:00 -1579.036401 0.0132 MDMin: 21 23:04:00 -1579.037008 0.0132 MDMin: 22 23:04:01 -1579.037617 0.0352 MDMin: 23 23:04:01 -1579.038167 0.0915 MDMin: 24 23:04:01 -1579.038431 0.0298 MDMin: 25 23:04:02 -1579.038612 0.0096 MDMin: 26 23:04:02 -1579.038879 0.0083 MDMin: 27 23:04:02 -1579.039289 0.0126 MDMin: 28 23:04:03 -1579.039610 0.0255 MDMin: 29 23:04:03 -1579.039866 0.0524 MDMin: 30 23:04:03 -1579.039976 0.0093 MDMin: 31 23:04:03 -1579.040124 0.0064 MDMin: 32 23:04:03 -1579.040261 0.0072 MDMin: 33 23:04:04 -1579.040500 0.0100 MDMin: 34 23:04:04 -1579.040757 0.0248 MDMin: 35 23:04:04 -1579.040922 0.0392 MDMin: 36 23:04:04 -1579.040976 0.0072 MDMin: 37 23:04:05 -1579.041081 0.0056 MDMin: 38 23:04:05 -1579.041219 0.0058 MDMin: 39 23:04:05 -1579.041387 0.0106 MDMin: 40 23:04:06 -1579.041549 0.0255 MDMin: 41 23:04:06 -1579.041642 0.0296 MDMin: 42 23:04:06 -1579.041686 0.0041 MDMin: 43 23:04:06 -1579.041759 0.0037 MDMin: 44 23:04:07 -1579.041860 0.0039 MDMin: 45 23:04:07 -1579.041918 0.0076 MDMin: 46 23:04:07 -1579.042050 0.0179 MDMin: 47 23:04:08 -1579.042138 0.0271 MDMin: 48 23:04:08 -1579.042167 0.0051 MDMin: 49 23:04:08 -1579.042223 0.0036 MDMin: 50 23:04:08 -1579.042231 0.0051 MDMin: 51 23:04:08 -1579.042317 0.0091 MDMin: 52 23:04:09 -1579.042400 0.0186 MDMin: 53 23:04:09 -1579.042445 0.0131 MDMin: 54 23:04:09 -1579.042475 0.0026 MDMin: 55 23:04:09 -1579.042519 0.0025 MDMin: 56 23:04:10 -1579.042577 0.0027 MDMin: 57 23:04:10 -1579.042712 0.0053 MDMin: 58 23:04:10 -1579.042849 0.0118 MDMin: 59 23:04:10 -1579.042898 0.0195 MDMin: 60 23:04:11 -1579.042913 0.0049 MDMin: 61 23:04:11 -1579.042942 0.0028 MDMin: 62 23:04:11 -1579.043046 0.0035 MDMin: 63 23:04:11 -1579.043091 0.0072 MDMin: 64 23:04:12 -1579.043135 0.0165 MDMin: 65 23:04:12 -1579.043159 0.0150 MDMin: 66 23:04:12 -1579.043174 0.0025 MDMin: 67 23:04:12 -1579.043196 0.0021 MDMin: 68 23:04:13 -1579.043226 0.0031 MDMin: 69 23:04:13 -1579.043263 0.0067 MDMin: 70 23:04:13 -1579.043298 0.0147 MDMin: 71 23:04:13 -1579.043316 0.0102 MDMin: 72 23:04:14 -1579.043327 0.0014 MDMin: 73 23:04:14 -1579.043410 0.0017 MDMin: 74 23:04:14 -1579.043434 0.0018 MDMin: 75 23:04:14 -1579.043464 0.0024 MDMin: 76 23:04:15 -1579.043496 0.0075 MDMin: 77 23:04:15 -1579.043523 0.0185 MDMin: 78 23:04:15 -1579.043531 0.0013 MDMin: 79 23:04:16 -1579.043544 0.0012 MDMin: 80 23:04:16 -1579.043562 0.0012 MDMin: 81 23:04:16 -1579.043583 0.0023 MDMin: 82 23:04:16 -1579.043607 0.0064 MDMin: 83 23:04:17 -1579.043559 0.0126 MDMin: 84 23:04:17 -1579.043564 0.0029 MDMin: 85 23:04:17 -1579.043573 0.0023 MDMin: 86 23:04:17 -1579.043649 0.0031 MDMin: 87 23:04:18 -1579.043662 0.0052 MDMin: 88 23:04:18 -1579.043673 0.0073 MDMin: 89 23:04:18 -1579.043681 0.0048 MDMin: 90 23:04:18 -1579.043687 0.0031 MDMin: 91 23:04:19 -1579.043696 0.0031 MDMin: 92 23:04:19 -1579.043706 0.0047 MDMin: 93 23:04:19 -1579.043715 0.0071 MDMin: 94 23:04:20 -1579.043723 0.0070 MDMin: 95 23:04:20 -1579.043728 0.0031 MDMin: 96 23:04:20 -1579.043734 0.0027 MDMin: 97 23:04:20 -1579.043741 0.0033 MDMin: 98 23:04:21 -1579.043750 0.0055 MDMin: 99 23:04:21 -1579.043823 0.0074 MDMin: 100 23:04:21 -1579.043827 0.0045 MDMin: 101 23:04:22 -1579.043832 0.0024 MDMin: 102 23:04:22 -1579.043838 0.0025 MDMin: 103 23:04:22 -1579.043843 0.0035 MDMin: 104 23:04:22 -1579.043851 0.0059 MDMin: 105 23:04:23 -1579.043725 0.0057 MDMin: 106 23:04:23 -1579.043728 0.0028 MDMin: 107 23:04:23 -1579.043732 0.0021 MDMin: 108 23:04:23 -1579.043736 0.0028 MDMin: 109 23:04:24 -1579.043742 0.0041 MDMin: 110 23:04:24 -1579.043747 0.0051 MDMin: 111 23:04:24 -1579.043750 0.0029 MDMin: 112 23:04:24 -1579.043754 0.0020 MDMin: 113 23:04:24 -1579.043757 0.0021 MDMin: 114 23:04:25 -1579.043825 0.0033 MDMin: 115 23:04:25 -1579.043766 0.0045 MDMin: 116 23:04:25 -1579.043768 0.0035 MDMin: 117 23:04:25 -1579.043770 0.0017 MDMin: 118 23:04:26 -1579.043773 0.0017 MDMin: 119 23:04:26 -1579.043776 0.0022 MDMin: 120 23:04:26 -1579.043780 0.0033 MDMin: 121 23:04:26 -1579.043783 0.0029 MDMin: 122 23:04:27 -1579.043785 0.0019 MDMin: 123 23:04:27 -1579.043787 0.0014 MDMin: 124 23:04:27 -1579.043790 0.0016 MDMin: 125 23:04:27 -1579.043792 0.0022 MDMin: 126 23:04:27 -1579.043795 0.0028 MDMin: 127 23:04:28 -1579.043797 0.0018 MDMin: 128 23:04:28 -1579.043799 0.0015 MDMin: 129 23:04:28 -1579.043801 0.0014 MDMin: 130 23:04:28 -1579.043803 0.0016 MDMin: 131 23:04:29 -1579.043805 0.0020 MDMin: 132 23:04:29 -1579.043807 0.0021 MDMin: 133 23:04:29 -1579.043808 0.0013 MDMin: 134 23:04:29 -1579.043810 0.0015 MDMin: 135 23:04:30 -1579.043812 0.0015 MDMin: 136 23:04:30 -1579.043814 0.0014 MDMin: 137 23:04:30 -1579.043815 0.0017 MDMin: 138 23:04:30 -1579.043817 0.0017 MDMin: 139 23:04:31 -1579.043818 0.0011 MDMin: 140 23:04:31 -1579.043819 0.0015 MDMin: 141 23:04:31 -1579.043821 0.0015 MDMin: 142 23:04:31 -1579.043822 0.0012 MDMin: 143 23:04:32 -1579.043823 0.0015 MDMin: 144 23:04:32 -1579.043825 0.0014 MDMin: 145 23:04:32 -1579.043826 0.0014 MDMin: 146 23:04:32 -1579.043827 0.0013 MDMin: 147 23:04:33 -1579.043828 0.0007 Optimization terminated successfully. Current function value: 1579.038875 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8634664289 Migration Energy: 0.837604397949 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:04:38 -2734.223484 1.9726 MDMin: 1 23:04:38 -2734.504481 1.4977 MDMin: 2 23:04:39 -2734.913221 0.5503 MDMin: 3 23:04:39 -2735.075065 0.1536 MDMin: 4 23:04:39 -2735.115047 0.2400 MDMin: 5 23:04:40 -2735.127682 0.0970 MDMin: 6 23:04:40 -2735.136080 0.0916 MDMin: 7 23:04:40 -2735.143148 0.1438 MDMin: 8 23:04:41 -2735.147272 0.2053 MDMin: 9 23:04:41 -2735.149205 0.0607 MDMin: 10 23:04:42 -2735.151200 0.0500 MDMin: 11 23:04:42 -2735.153591 0.0700 MDMin: 12 23:04:42 -2735.155700 0.1298 MDMin: 13 23:04:43 -2735.156609 0.1410 MDMin: 14 23:04:43 -2735.157106 0.0266 MDMin: 15 23:04:44 -2735.157984 0.0210 MDMin: 16 23:04:44 -2735.158846 0.0282 MDMin: 17 23:04:45 -2735.159993 0.0556 MDMin: 18 23:04:45 -2735.160821 0.1013 MDMin: 19 23:04:45 -2735.161105 0.0155 MDMin: 20 23:04:45 -2735.161578 0.0147 MDMin: 21 23:04:46 -2735.162122 0.0203 MDMin: 22 23:04:46 -2735.162660 0.0443 MDMin: 23 23:04:46 -2735.163081 0.0746 MDMin: 24 23:04:47 -2735.163300 0.0097 MDMin: 25 23:04:47 -2735.163510 0.0093 MDMin: 26 23:04:47 -2735.163746 0.0092 MDMin: 27 23:04:48 -2735.164238 0.0206 MDMin: 28 23:04:48 -2735.164519 0.0519 MDMin: 29 23:04:48 -2735.164615 0.0385 MDMin: 30 23:04:49 -2735.164624 0.0094 MDMin: 31 23:04:49 -2735.164773 0.0070 MDMin: 32 23:04:49 -2735.164974 0.0085 MDMin: 33 23:04:50 -2735.165082 0.0176 MDMin: 34 23:04:50 -2735.165302 0.0368 MDMin: 35 23:04:50 -2735.165404 0.0211 MDMin: 36 23:04:51 -2735.165409 0.0051 MDMin: 37 23:04:51 -2735.165453 0.0049 MDMin: 38 23:04:51 -2735.165596 0.0047 MDMin: 39 23:04:52 -2735.165774 0.0063 MDMin: 40 23:04:52 -2735.165958 0.0150 MDMin: 41 23:04:52 -2735.166074 0.0227 MDMin: 42 23:04:53 -2735.166105 0.0075 MDMin: 43 23:04:53 -2735.166175 0.0053 MDMin: 44 23:04:53 -2735.166260 0.0053 MDMin: 45 23:04:54 -2735.166357 0.0073 MDMin: 46 23:04:54 -2735.166387 0.0102 MDMin: 47 23:04:54 -2735.166450 0.0092 MDMin: 48 23:04:55 -2735.166499 0.0063 MDMin: 49 23:04:55 -2735.166492 0.0064 MDMin: 50 23:04:55 -2735.166564 0.0102 MDMin: 51 23:04:56 -2735.166640 0.0189 MDMin: 52 23:04:56 -2735.166699 0.0244 MDMin: 53 23:04:56 -2735.166733 0.0084 MDMin: 54 23:04:57 -2735.166772 0.0057 MDMin: 55 23:04:57 -2735.166957 0.0076 MDMin: 56 23:04:57 -2735.167018 0.0127 MDMin: 57 23:04:58 -2735.167074 0.0204 MDMin: 58 23:04:58 -2735.167107 0.0114 MDMin: 59 23:04:58 -2735.167137 0.0055 MDMin: 60 23:04:59 -2735.167176 0.0050 MDMin: 61 23:04:59 -2735.167289 0.0078 MDMin: 62 23:04:59 -2735.167342 0.0136 MDMin: 63 23:05:00 -2735.167380 0.0161 MDMin: 64 23:05:00 -2735.167403 0.0047 MDMin: 65 23:05:00 -2735.167431 0.0035 MDMin: 66 23:05:01 -2735.167470 0.0042 MDMin: 67 23:05:01 -2735.167514 0.0077 MDMin: 68 23:05:01 -2735.167556 0.0128 MDMin: 69 23:05:02 -2735.167580 0.0077 MDMin: 70 23:05:02 -2735.167598 0.0031 MDMin: 71 23:05:02 -2735.167624 0.0031 MDMin: 72 23:05:03 -2735.167656 0.0048 MDMin: 73 23:05:03 -2735.167694 0.0096 MDMin: 74 23:05:03 -2735.167722 0.0145 MDMin: 75 23:05:04 -2735.167737 0.0045 MDMin: 76 23:05:04 -2735.167756 0.0032 MDMin: 77 23:05:04 -2735.167781 0.0040 MDMin: 78 23:05:05 -2735.167810 0.0076 MDMin: 79 23:05:05 -2735.167904 0.0140 MDMin: 80 23:05:05 -2735.167921 0.0097 MDMin: 81 23:05:06 -2735.167934 0.0029 MDMin: 82 23:05:06 -2735.167951 0.0027 MDMin: 83 23:05:06 -2735.167974 0.0039 MDMin: 84 23:05:07 -2735.168001 0.0080 MDMin: 85 23:05:07 -2735.168024 0.0142 MDMin: 86 23:05:07 -2735.168036 0.0062 MDMin: 87 23:05:08 -2735.168047 0.0028 MDMin: 88 23:05:08 -2735.168063 0.0030 MDMin: 89 23:05:08 -2735.168019 0.0046 MDMin: 90 23:05:08 -2735.168040 0.0092 MDMin: 91 23:05:09 -2735.168120 0.0119 MDMin: 92 23:05:09 -2735.168129 0.0026 MDMin: 93 23:05:09 -2735.168141 0.0018 MDMin: 94 23:05:10 -2735.168157 0.0026 MDMin: 95 23:05:10 -2735.168239 0.0050 MDMin: 96 23:05:10 -2735.168259 0.0108 MDMin: 97 23:05:11 -2735.168269 0.0083 MDMin: 98 23:05:11 -2735.168276 0.0012 MDMin: 99 23:05:11 -2735.168221 0.0010 Optimization terminated successfully. Current function value: 2735.163231 Iterations: 15 Function evaluations: 30 Formation Energy: 1.86084118066 Migration Energy: 0.847079739962 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 23:05:18 -4347.722602 1.9777 MDMin: 1 23:05:18 -4348.004882 1.5007 MDMin: 2 23:05:18 -4348.414838 0.5502 MDMin: 3 23:05:19 -4348.576913 0.1537 MDMin: 4 23:05:19 -4348.616596 0.2418 MDMin: 5 23:05:20 -4348.627897 0.0891 MDMin: 6 23:05:20 -4348.636219 0.0852 MDMin: 7 23:05:21 -4348.643067 0.1455 MDMin: 8 23:05:21 -4348.646964 0.2128 MDMin: 9 23:05:21 -4348.648558 0.0504 MDMin: 10 23:05:22 -4348.650469 0.0381 MDMin: 11 23:05:22 -4348.652494 0.0590 MDMin: 12 23:05:23 -4348.654679 0.1491 MDMin: 13 23:05:23 -4348.655570 0.1453 MDMin: 14 23:05:24 -4348.655949 0.0210 MDMin: 15 23:05:24 -4348.656845 0.0207 MDMin: 16 23:05:25 -4348.657860 0.0308 MDMin: 17 23:05:25 -4348.658857 0.0686 MDMin: 18 23:05:26 -4348.659628 0.1266 MDMin: 19 23:05:26 -4348.659880 0.0168 MDMin: 20 23:05:27 -4348.660339 0.0141 MDMin: 21 23:05:27 -4348.660916 0.0202 MDMin: 22 23:05:27 -4348.661516 0.0419 MDMin: 23 23:05:28 -4348.661972 0.0844 MDMin: 24 23:05:28 -4348.662088 0.0167 MDMin: 25 23:05:29 -4348.662283 0.0116 MDMin: 26 23:05:29 -4348.662694 0.0154 MDMin: 27 23:05:29 -4348.663090 0.0271 MDMin: 28 23:05:30 -4348.663305 0.0481 MDMin: 29 23:05:30 -4348.663399 0.0185 MDMin: 30 23:05:30 -4348.663421 0.0080 MDMin: 31 23:05:31 -4348.663620 0.0081 MDMin: 32 23:05:31 -4348.663869 0.0129 MDMin: 33 23:05:31 -4348.664131 0.0294 MDMin: 34 23:05:32 -4348.664302 0.0444 MDMin: 35 23:05:32 -4348.664240 0.0066 MDMin: 36 23:05:33 -4348.664355 0.0055 MDMin: 37 23:05:33 -4348.664445 0.0065 MDMin: 38 23:05:34 -4348.664635 0.0119 MDMin: 39 23:05:34 -4348.664818 0.0273 MDMin: 40 23:05:34 -4348.664907 0.0208 MDMin: 41 23:05:35 -4348.664954 0.0043 MDMin: 42 23:05:35 -4348.665036 0.0042 MDMin: 43 23:05:35 -4348.665146 0.0040 MDMin: 44 23:05:36 -4348.665281 0.0045 MDMin: 45 23:05:36 -4348.665501 0.0123 MDMin: 46 23:05:36 -4348.665629 0.0357 MDMin: 47 23:05:37 -4348.665664 0.0032 MDMin: 48 23:05:37 -4348.665717 0.0031 MDMin: 49 23:05:37 -4348.665790 0.0030 MDMin: 50 23:05:38 -4348.665815 0.0029 MDMin: 51 23:05:38 -4348.665855 0.0053 MDMin: 52 23:05:39 -4348.665950 0.0193 MDMin: 53 23:05:39 -4348.666078 0.0220 MDMin: 54 23:05:39 -4348.666091 0.0101 MDMin: 55 23:05:40 -4348.666123 0.0047 MDMin: 56 23:05:40 -4348.666228 0.0045 MDMin: 57 23:05:40 -4348.666276 0.0063 MDMin: 58 23:05:41 -4348.666381 0.0113 MDMin: 59 23:05:41 -4348.666418 0.0113 MDMin: 60 23:05:41 -4348.666441 0.0037 MDMin: 61 23:05:42 -4348.666471 0.0030 MDMin: 62 23:05:42 -4348.666509 0.0044 MDMin: 63 23:05:43 -4348.666554 0.0089 MDMin: 64 23:05:43 -4348.666593 0.0156 MDMin: 65 23:05:43 -4348.666614 0.0075 MDMin: 66 23:05:44 -4348.666634 0.0041 MDMin: 67 23:05:44 -4348.666662 0.0045 MDMin: 68 23:05:44 -4348.666696 0.0075 MDMin: 69 23:05:45 -4348.666731 0.0136 MDMin: 70 23:05:45 -4348.666691 0.0131 MDMin: 71 23:05:45 -4348.666706 0.0039 MDMin: 72 23:05:46 -4348.666727 0.0033 MDMin: 73 23:05:46 -4348.666754 0.0045 MDMin: 74 23:05:47 -4348.666786 0.0088 MDMin: 75 23:05:47 -4348.666815 0.0147 MDMin: 76 23:05:47 -4348.666831 0.0068 MDMin: 77 23:05:48 -4348.666781 0.0034 MDMin: 78 23:05:48 -4348.666736 0.0037 MDMin: 79 23:05:49 -4348.666761 0.0057 MDMin: 80 23:05:49 -4348.666722 0.0103 MDMin: 81 23:05:49 -4348.666742 0.0110 MDMin: 82 23:05:50 -4348.666753 0.0036 MDMin: 83 23:05:50 -4348.666769 0.0027 MDMin: 84 23:05:51 -4348.666789 0.0037 MDMin: 85 23:05:51 -4348.666812 0.0066 MDMin: 86 23:05:51 -4348.666835 0.0113 MDMin: 87 23:05:52 -4348.666848 0.0067 MDMin: 88 23:05:52 -4348.666859 0.0030 MDMin: 89 23:05:53 -4348.666873 0.0028 MDMin: 90 23:05:53 -4348.666892 0.0043 MDMin: 91 23:05:53 -4348.666912 0.0077 MDMin: 92 23:05:54 -4348.666929 0.0100 MDMin: 93 23:05:54 -4348.666938 0.0035 MDMin: 94 23:05:54 -4348.666949 0.0025 MDMin: 95 23:05:55 -4348.666965 0.0031 MDMin: 96 23:05:55 -4348.667046 0.0055 MDMin: 97 23:05:56 -4348.667063 0.0093 MDMin: 98 23:05:56 -4348.667074 0.0069 MDMin: 99 23:05:57 -4348.667082 0.0025 MDMin: 100 23:05:57 -4348.667092 0.0022 MDMin: 101 23:05:57 -4348.667107 0.0031 MDMin: 102 23:05:58 -4348.667123 0.0057 MDMin: 103 23:05:58 -4348.667137 0.0089 MDMin: 104 23:05:59 -4348.667145 0.0045 MDMin: 105 23:05:59 -4348.667152 0.0023 MDMin: 106 23:06:00 -4348.667226 0.0024 MDMin: 107 23:06:00 -4348.667240 0.0035 MDMin: 108 23:06:00 -4348.667254 0.0063 MDMin: 109 23:06:01 -4348.667264 0.0074 MDMin: 110 23:06:01 -4348.667270 0.0024 MDMin: 111 23:06:01 -4348.667278 0.0016 MDMin: 112 23:06:02 -4348.667288 0.0022 MDMin: 113 23:06:02 -4348.667301 0.0037 MDMin: 114 23:06:02 -4348.667313 0.0062 MDMin: 115 23:06:03 -4348.667321 0.0044 MDMin: 116 23:06:03 -4348.667327 0.0016 MDMin: 117 23:06:04 -4348.667334 0.0015 MDMin: 118 23:06:04 -4348.667344 0.0016 MDMin: 119 23:06:05 -4348.667354 0.0028 MDMin: 120 23:06:05 -4348.667365 0.0051 MDMin: 121 23:06:05 -4348.667371 0.0039 MDMin: 122 23:06:06 -4348.667376 0.0022 MDMin: 123 23:06:06 -4348.667447 0.0022 MDMin: 124 23:06:07 -4348.667455 0.0034 MDMin: 125 23:06:07 -4348.667463 0.0056 MDMin: 126 23:06:07 -4348.667469 0.0060 MDMin: 127 23:06:08 -4348.667474 0.0024 MDMin: 128 23:06:08 -4348.667478 0.0018 MDMin: 129 23:06:09 -4348.667485 0.0022 MDMin: 130 23:06:09 -4348.667492 0.0036 MDMin: 131 23:06:09 -4348.667499 0.0051 MDMin: 132 23:06:10 -4348.667504 0.0034 MDMin: 133 23:06:10 -4348.667509 0.0021 MDMin: 134 23:06:10 -4348.667513 0.0021 MDMin: 135 23:06:11 -4348.667520 0.0029 MDMin: 136 23:06:11 -4348.667526 0.0040 MDMin: 137 23:06:12 -4348.667531 0.0037 MDMin: 138 23:06:12 -4348.667535 0.0022 MDMin: 139 23:06:12 -4348.667539 0.0020 MDMin: 140 23:06:13 -4348.667544 0.0024 MDMin: 141 23:06:13 -4348.667550 0.0033 MDMin: 142 23:06:14 -4348.667555 0.0035 MDMin: 143 23:06:14 -4348.667559 0.0025 MDMin: 144 23:06:14 -4348.667562 0.0021 MDMin: 145 23:06:15 -4348.667567 0.0023 MDMin: 146 23:06:15 -4348.667572 0.0027 MDMin: 147 23:06:15 -4348.667576 0.0030 MDMin: 148 23:06:16 -4348.667580 0.0025 MDMin: 149 23:06:16 -4348.667583 0.0023 MDMin: 150 23:06:17 -4348.667587 0.0022 MDMin: 151 23:06:17 -4348.667591 0.0025 MDMin: 152 23:06:17 -4348.667595 0.0028 MDMin: 153 23:06:18 -4348.667599 0.0027 MDMin: 154 23:06:18 -4348.667602 0.0022 MDMin: 155 23:06:18 -4348.667605 0.0019 MDMin: 156 23:06:19 -4348.667609 0.0020 MDMin: 157 23:06:19 -4348.667612 0.0024 MDMin: 158 23:06:19 -4348.667616 0.0025 MDMin: 159 23:06:20 -4348.667619 0.0025 MDMin: 160 23:06:20 -4348.667622 0.0022 MDMin: 161 23:06:20 -4348.667625 0.0019 MDMin: 162 23:06:21 -4348.667628 0.0020 MDMin: 163 23:06:21 -4348.667632 0.0024 MDMin: 164 23:06:21 -4348.667634 0.0023 MDMin: 165 23:06:22 -4348.667637 0.0019 MDMin: 166 23:06:22 -4348.667640 0.0017 MDMin: 167 23:06:22 -4348.667642 0.0020 MDMin: 168 23:06:23 -4348.667646 0.0023 MDMin: 169 23:06:23 -4348.667648 0.0022 MDMin: 170 23:06:24 -4348.667651 0.0017 MDMin: 171 23:06:24 -4348.667653 0.0015 MDMin: 172 23:06:24 -4348.667655 0.0018 MDMin: 173 23:06:25 -4348.667659 0.0022 MDMin: 174 23:06:25 -4348.667661 0.0021 MDMin: 175 23:06:25 -4348.667663 0.0016 MDMin: 176 23:06:26 -4348.667665 0.0013 MDMin: 177 23:06:26 -4348.667667 0.0017 MDMin: 178 23:06:26 -4348.667670 0.0021 MDMin: 179 23:06:27 -4348.667673 0.0021 MDMin: 180 23:06:27 -4348.667674 0.0015 MDMin: 181 23:06:27 -4348.667677 0.0013 MDMin: 182 23:06:28 -4348.667679 0.0015 MDMin: 183 23:06:28 -4348.667745 0.0022 MDMin: 184 23:06:28 -4348.667748 0.0023 MDMin: 185 23:06:29 -4348.667749 0.0017 MDMin: 186 23:06:29 -4348.667751 0.0012 MDMin: 187 23:06:29 -4348.667753 0.0015 MDMin: 188 23:06:30 -4348.667755 0.0016 MDMin: 189 23:06:30 -4348.667757 0.0018 MDMin: 190 23:06:30 -4348.667759 0.0015 MDMin: 191 23:06:31 -4348.667761 0.0012 MDMin: 192 23:06:31 -4348.667762 0.0015 MDMin: 193 23:06:31 -4348.667764 0.0017 MDMin: 194 23:06:32 -4348.667766 0.0016 MDMin: 195 23:06:32 -4348.667767 0.0017 MDMin: 196 23:06:32 -4348.667769 0.0014 MDMin: 197 23:06:33 -4348.667771 0.0015 MDMin: 198 23:06:33 -4348.667772 0.0015 MDMin: 199 23:06:33 -4348.667774 0.0011 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4348.662784 Iterations: 15 Function evaluations: 30 Formation Energy: 1.85950679145 Migration Energy: 0.850654179761 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8376043979492351, 1.8634664288993008] [6, 0.8470797399618277, 1.8608411806612821] [7, 0.8506541797614773, 1.8595067914538959] [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: [0.8376043979492351, 0.8470797399618277] Fitting Results: (array([ 0.86009532, -2.81136521]), 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: [0.8470797399618277, 0.8506541797614773] Fitting Results: (array([ 0.85673354, -2.08522123]), 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: [0.8376043979492351, 0.8470797399618277, 0.8506541797614773] Fitting Results: (array([ 0.85858824, -2.60059176]), array([4.38351232e-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: [1.8634664288993008, 1.8608411806612821] Fitting Results: (array([1.85723507, 0.77891981]), 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: [1.8608411806612821, 1.8595067914538959] Fitting Results: (array([1.85723728, 0.77844274]), 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: [1.8634664288993008, 1.8608411806612821, 1.8595067914538959] Fitting Results: (array([1.85723606, 0.77878133]), array([1.89208559e-13]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8567335419404091, 0.0018548671784060344] Vacancy Formation Energy: [1.8572372791011764, 1.7605163779304356e-05] FIRE Uncertainty: 1.75629438672e-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" 0.8567335419404091 "source-unit" "eV" "source-std-uncert-value" 0.0018548671784060344 } "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" 3.17588081422 "source-unit" "angstrom" } "host-b" { "source-value" 3.1758808142199997 "source-unit" "angstrom" } "host-c" { "source-value" 5.349712827159999 "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" [ "Zr" ] } } { "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" 1.8572372791011764 "source-unit" "eV" "source-std-uncert-value" 1.7605163779304356e-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" 3.17588081422 "source-unit" "angstrom" } "host-b" { "source-value" 3.1758808142199997 "source-unit" "angstrom" } "host-c" { "source-value" 5.349712827159999 "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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" -12.70473852439431 "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" 3.17588081422 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1758808142199997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.349712827159999 "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" [ "Zr" ] } } ]