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: Sr Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Sr__MO_964297938209_001 fcc [6.083469405770001] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 23:01:51 -433.532528 0.7923 MDMin: 1 23:01:51 -433.585648 0.7402 MDMin: 2 23:01:52 -433.719033 0.5975 MDMin: 3 23:01:52 -433.871567 0.4011 MDMin: 4 23:01:52 -433.991398 0.2087 MDMin: 5 23:01:53 -434.067500 0.0902 MDMin: 6 23:01:53 -434.111810 0.0531 MDMin: 7 23:01:53 -434.135990 0.0272 MDMin: 8 23:01:53 -434.145390 0.0445 MDMin: 9 23:01:54 -434.149062 0.0191 MDMin: 10 23:01:54 -434.151075 0.0154 MDMin: 11 23:01:54 -434.152974 0.0142 MDMin: 12 23:01:55 -434.154906 0.0127 MDMin: 13 23:01:55 -434.156850 0.0115 MDMin: 14 23:01:55 -434.158807 0.0103 MDMin: 15 23:01:56 -434.160702 0.0097 MDMin: 16 23:01:56 -434.162480 0.0097 MDMin: 17 23:01:57 -434.163681 0.0188 MDMin: 18 23:01:57 -434.164011 0.0090 MDMin: 19 23:01:57 -434.164455 0.0085 MDMin: 20 23:01:57 -434.164957 0.0083 MDMin: 21 23:01:58 -434.165525 0.0082 MDMin: 22 23:01:58 -434.166154 0.0081 MDMin: 23 23:01:58 -434.166834 0.0079 MDMin: 24 23:01:59 -434.167565 0.0077 MDMin: 25 23:01:59 -434.168325 0.0077 MDMin: 26 23:01:59 -434.169104 0.0075 MDMin: 27 23:01:59 -434.169857 0.0082 MDMin: 28 23:02:00 -434.170430 0.0120 MDMin: 29 23:02:00 -434.170632 0.0066 MDMin: 30 23:02:00 -434.170855 0.0065 MDMin: 31 23:02:01 -434.171116 0.0064 MDMin: 32 23:02:01 -434.171408 0.0062 MDMin: 33 23:02:01 -434.171730 0.0062 MDMin: 34 23:02:02 -434.172075 0.0061 MDMin: 35 23:02:02 -434.172443 0.0058 MDMin: 36 23:02:02 -434.172825 0.0056 MDMin: 37 23:02:03 -434.173221 0.0054 MDMin: 38 23:02:03 -434.173618 0.0054 MDMin: 39 23:02:03 -434.173993 0.0054 MDMin: 40 23:02:04 -434.174241 0.0064 MDMin: 41 23:02:04 -434.174318 0.0050 MDMin: 42 23:02:05 -434.174415 0.0045 MDMin: 43 23:02:05 -434.174526 0.0044 MDMin: 44 23:02:05 -434.174652 0.0043 MDMin: 45 23:02:06 -434.174792 0.0041 MDMin: 46 23:02:06 -434.174945 0.0040 MDMin: 47 23:02:06 -434.175109 0.0039 MDMin: 48 23:02:07 -434.175283 0.0037 MDMin: 49 23:02:07 -434.175462 0.0036 MDMin: 50 23:02:07 -434.175648 0.0035 MDMin: 51 23:02:08 -434.175825 0.0036 MDMin: 52 23:02:08 -434.175966 0.0045 MDMin: 53 23:02:08 -434.176021 0.0031 MDMin: 54 23:02:09 -434.176073 0.0030 MDMin: 55 23:02:09 -434.176130 0.0029 MDMin: 56 23:02:09 -434.176196 0.0029 MDMin: 57 23:02:10 -434.176268 0.0028 MDMin: 58 23:02:10 -434.176346 0.0027 MDMin: 59 23:02:10 -434.176430 0.0026 MDMin: 60 23:02:11 -434.176514 0.0026 MDMin: 61 23:02:11 -434.176605 0.0026 MDMin: 62 23:02:11 -434.176686 0.0027 MDMin: 63 23:02:11 -434.176747 0.0027 MDMin: 64 23:02:12 -434.176771 0.0022 MDMin: 65 23:02:12 -434.176799 0.0022 MDMin: 66 23:02:13 -434.176830 0.0022 MDMin: 67 23:02:13 -434.176866 0.0021 MDMin: 68 23:02:13 -434.176905 0.0021 MDMin: 69 23:02:14 -434.176950 0.0021 MDMin: 70 23:02:14 -434.176996 0.0020 MDMin: 71 23:02:15 -434.177044 0.0019 MDMin: 72 23:02:15 -434.177096 0.0018 MDMin: 73 23:02:15 -434.177145 0.0018 MDMin: 74 23:02:15 -434.177195 0.0018 MDMin: 75 23:02:16 -434.177232 0.0019 MDMin: 76 23:02:17 -434.177249 0.0016 MDMin: 77 23:02:17 -434.177261 0.0015 MDMin: 78 23:02:17 -434.177278 0.0015 MDMin: 79 23:02:18 -434.177295 0.0015 MDMin: 80 23:02:18 -434.177314 0.0014 MDMin: 81 23:02:18 -434.177336 0.0014 MDMin: 82 23:02:19 -434.177358 0.0014 MDMin: 83 23:02:19 -434.177381 0.0014 MDMin: 84 23:02:20 -434.177407 0.0014 MDMin: 85 23:02:20 -434.177428 0.0014 MDMin: 86 23:02:20 -434.177444 0.0015 MDMin: 87 23:02:21 -434.177452 0.0012 MDMin: 88 23:02:21 -434.177460 0.0012 MDMin: 89 23:02:21 -434.177470 0.0012 MDMin: 90 23:02:22 -434.177480 0.0011 MDMin: 91 23:02:22 -434.177492 0.0011 MDMin: 92 23:02:22 -434.177505 0.0011 MDMin: 93 23:02:23 -434.177518 0.0011 MDMin: 94 23:02:23 -434.177533 0.0010 MDMin: 95 23:02:24 -434.177548 0.0010 MDMin: 96 23:02:24 -434.177561 0.0010 MDMin: 97 23:02:25 -434.177576 0.0011 MDMin: 98 23:02:25 -434.177585 0.0011 MDMin: 99 23:02:25 -434.177590 0.0010 Optimization terminated successfully. Current function value: 434.175555 Iterations: 15 Function evaluations: 30 Formation Energy: 1.50357268346 Migration Energy: 0.270680632394 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:02:34 -850.677771 0.7918 MDMin: 1 23:02:35 -850.730880 0.7397 MDMin: 2 23:02:36 -850.864253 0.5970 MDMin: 3 23:02:37 -851.016679 0.4006 MDMin: 4 23:02:37 -851.136385 0.2084 MDMin: 5 23:02:38 -851.212360 0.0899 MDMin: 6 23:02:38 -851.256504 0.0529 MDMin: 7 23:02:39 -851.280560 0.0272 MDMin: 8 23:02:40 -851.289503 0.0453 MDMin: 9 23:02:40 -851.292757 0.0236 MDMin: 10 23:02:41 -851.294627 0.0156 MDMin: 11 23:02:41 -851.296159 0.0143 MDMin: 12 23:02:42 -851.297728 0.0130 MDMin: 13 23:02:43 -851.299317 0.0118 MDMin: 14 23:02:43 -851.300916 0.0105 MDMin: 15 23:02:44 -851.302494 0.0093 MDMin: 16 23:02:45 -851.304062 0.0090 MDMin: 17 23:02:45 -851.305495 0.0109 MDMin: 18 23:02:46 -851.306441 0.0135 MDMin: 19 23:02:47 -851.306694 0.0084 MDMin: 20 23:02:47 -851.307036 0.0077 MDMin: 21 23:02:48 -851.307431 0.0076 MDMin: 22 23:02:48 -851.307881 0.0074 MDMin: 23 23:02:49 -851.308383 0.0072 MDMin: 24 23:02:49 -851.308929 0.0070 MDMin: 25 23:02:50 -851.309520 0.0067 MDMin: 26 23:02:50 -851.310139 0.0066 MDMin: 27 23:02:51 -851.310793 0.0065 MDMin: 28 23:02:51 -851.311457 0.0062 MDMin: 29 23:02:52 -851.312129 0.0063 MDMin: 30 23:02:52 -851.312697 0.0084 MDMin: 31 23:02:53 -851.312953 0.0064 MDMin: 32 23:02:53 -851.313103 0.0054 MDMin: 33 23:02:54 -851.313286 0.0053 MDMin: 34 23:02:54 -851.313502 0.0052 MDMin: 35 23:02:55 -851.313747 0.0050 MDMin: 36 23:02:55 -851.314017 0.0049 MDMin: 37 23:02:56 -851.314315 0.0047 MDMin: 38 23:02:56 -851.314631 0.0046 MDMin: 39 23:02:57 -851.314972 0.0044 MDMin: 40 23:02:58 -851.315321 0.0043 MDMin: 41 23:02:58 -851.315689 0.0041 MDMin: 42 23:02:59 -851.316056 0.0043 MDMin: 43 23:03:00 -851.316396 0.0052 MDMin: 44 23:03:00 -851.316611 0.0066 MDMin: 45 23:03:01 -851.316678 0.0039 MDMin: 46 23:03:01 -851.316769 0.0035 MDMin: 47 23:03:02 -851.316876 0.0034 MDMin: 48 23:03:03 -851.316997 0.0033 MDMin: 49 23:03:04 -851.317136 0.0033 MDMin: 50 23:03:04 -851.317286 0.0033 MDMin: 51 23:03:05 -851.317450 0.0032 MDMin: 52 23:03:05 -851.317625 0.0031 MDMin: 53 23:03:06 -851.317807 0.0030 MDMin: 54 23:03:06 -851.318001 0.0028 MDMin: 55 23:03:07 -851.318198 0.0028 MDMin: 56 23:03:07 -851.318393 0.0028 MDMin: 57 23:03:08 -851.318551 0.0059 MDMin: 58 23:03:09 -851.318614 0.0026 MDMin: 59 23:03:09 -851.318668 0.0026 MDMin: 60 23:03:10 -851.318730 0.0025 MDMin: 61 23:03:11 -851.318802 0.0025 MDMin: 62 23:03:11 -851.318881 0.0024 MDMin: 63 23:03:12 -851.318969 0.0024 MDMin: 64 23:03:13 -851.319063 0.0023 MDMin: 65 23:03:13 -851.319161 0.0022 MDMin: 66 23:03:14 -851.319268 0.0022 MDMin: 67 23:03:14 -851.319374 0.0021 MDMin: 68 23:03:15 -851.319480 0.0022 MDMin: 69 23:03:16 -851.319566 0.0026 MDMin: 70 23:03:17 -851.319601 0.0020 MDMin: 71 23:03:18 -851.319634 0.0019 MDMin: 72 23:03:19 -851.319670 0.0019 MDMin: 73 23:03:19 -851.319713 0.0019 MDMin: 74 23:03:20 -851.319759 0.0018 MDMin: 75 23:03:21 -851.319810 0.0018 MDMin: 76 23:03:22 -851.319866 0.0018 MDMin: 77 23:03:22 -851.319923 0.0017 MDMin: 78 23:03:23 -851.319986 0.0017 MDMin: 79 23:03:24 -851.320046 0.0017 MDMin: 80 23:03:24 -851.320108 0.0017 MDMin: 81 23:03:25 -851.320155 0.0024 MDMin: 82 23:03:26 -851.320179 0.0017 MDMin: 83 23:03:27 -851.320198 0.0016 MDMin: 84 23:03:27 -851.320222 0.0016 MDMin: 85 23:03:28 -851.320246 0.0015 MDMin: 86 23:03:28 -851.320276 0.0015 MDMin: 87 23:03:29 -851.320306 0.0015 MDMin: 88 23:03:29 -851.320339 0.0015 MDMin: 89 23:03:30 -851.320374 0.0014 MDMin: 90 23:03:30 -851.320409 0.0014 MDMin: 91 23:03:31 -851.320447 0.0014 MDMin: 92 23:03:32 -851.320477 0.0015 MDMin: 93 23:03:32 -851.320497 0.0015 MDMin: 94 23:03:33 -851.320509 0.0014 MDMin: 95 23:03:34 -851.320521 0.0013 MDMin: 96 23:03:34 -851.320536 0.0013 MDMin: 97 23:03:35 -851.320552 0.0013 MDMin: 98 23:03:35 -851.320570 0.0013 MDMin: 99 23:03:36 -851.320591 0.0012 MDMin: 100 23:03:36 -851.320611 0.0012 MDMin: 101 23:03:37 -851.320634 0.0012 MDMin: 102 23:03:37 -851.320655 0.0012 MDMin: 103 23:03:38 -851.320678 0.0014 MDMin: 104 23:03:39 -851.320696 0.0016 MDMin: 105 23:03:39 -851.320712 0.0012 MDMin: 106 23:03:40 -851.320721 0.0011 MDMin: 107 23:03:40 -851.320729 0.0011 MDMin: 108 23:03:41 -851.320739 0.0011 MDMin: 109 23:03:42 -851.320750 0.0011 MDMin: 110 23:03:42 -851.320761 0.0011 MDMin: 111 23:03:43 -851.320775 0.0010 MDMin: 112 23:03:43 -851.320788 0.0010 MDMin: 113 23:03:44 -851.320803 0.0010 MDMin: 114 23:03:44 -851.320816 0.0011 MDMin: 115 23:03:45 -851.320829 0.0010 MDMin: 116 23:03:46 -851.320837 0.0011 MDMin: 117 23:03:46 -851.320843 0.0010 Optimization terminated successfully. Current function value: 851.318783 Iterations: 15 Function evaluations: 30 Formation Energy: 1.50242783198 Migration Energy: 0.27272681147 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:03:58 -1472.974190 0.7929 MDMin: 1 23:03:59 -1473.027414 0.7406 MDMin: 2 23:04:00 -1473.161042 0.5976 MDMin: 3 23:04:01 -1473.313690 0.4009 MDMin: 4 23:04:02 -1473.433550 0.2084 MDMin: 5 23:04:03 -1473.509575 0.0901 MDMin: 6 23:04:04 -1473.553762 0.0530 MDMin: 7 23:04:05 -1473.577784 0.0272 MDMin: 8 23:04:06 -1473.586676 0.0453 MDMin: 9 23:04:06 -1473.589860 0.0240 MDMin: 10 23:04:07 -1473.591719 0.0155 MDMin: 11 23:04:09 -1473.593222 0.0143 MDMin: 12 23:04:10 -1473.594764 0.0130 MDMin: 13 23:04:11 -1473.596308 0.0118 MDMin: 14 23:04:11 -1473.597859 0.0106 MDMin: 15 23:04:12 -1473.599361 0.0092 MDMin: 16 23:04:13 -1473.600841 0.0093 MDMin: 17 23:04:14 -1473.602169 0.0103 MDMin: 18 23:04:15 -1473.603029 0.0150 MDMin: 19 23:04:16 -1473.603218 0.0093 MDMin: 20 23:04:17 -1473.603487 0.0078 MDMin: 21 23:04:18 -1473.603809 0.0076 MDMin: 22 23:04:19 -1473.604174 0.0074 MDMin: 23 23:04:20 -1473.604589 0.0072 MDMin: 24 23:04:21 -1473.605038 0.0071 MDMin: 25 23:04:22 -1473.605527 0.0067 MDMin: 26 23:04:22 -1473.606041 0.0066 MDMin: 27 23:04:24 -1473.606582 0.0063 MDMin: 28 23:04:25 -1473.607140 0.0062 MDMin: 29 23:04:26 -1473.607713 0.0059 MDMin: 30 23:04:27 -1473.608268 0.0059 MDMin: 31 23:04:28 -1473.608721 0.0065 MDMin: 32 23:04:29 -1473.608903 0.0050 MDMin: 33 23:04:30 -1473.609048 0.0049 MDMin: 34 23:04:31 -1473.609216 0.0047 MDMin: 35 23:04:32 -1473.609410 0.0046 MDMin: 36 23:04:32 -1473.609626 0.0045 MDMin: 37 23:04:33 -1473.609867 0.0043 MDMin: 38 23:04:34 -1473.610123 0.0042 MDMin: 39 23:04:35 -1473.610401 0.0040 MDMin: 40 23:04:36 -1473.610694 0.0039 MDMin: 41 23:04:37 -1473.610997 0.0038 MDMin: 42 23:04:38 -1473.611306 0.0040 MDMin: 43 23:04:39 -1473.611569 0.0042 MDMin: 44 23:04:40 -1473.611695 0.0038 MDMin: 45 23:04:40 -1473.611778 0.0032 MDMin: 46 23:04:41 -1473.611877 0.0032 MDMin: 47 23:04:42 -1473.611991 0.0031 MDMin: 48 23:04:43 -1473.612123 0.0030 MDMin: 49 23:04:44 -1473.612267 0.0029 MDMin: 50 23:04:45 -1473.612427 0.0028 MDMin: 51 23:04:46 -1473.612599 0.0027 MDMin: 52 23:04:46 -1473.612784 0.0027 MDMin: 53 23:04:47 -1473.612982 0.0026 MDMin: 54 23:04:48 -1473.613184 0.0025 MDMin: 55 23:04:49 -1473.613394 0.0026 MDMin: 56 23:04:50 -1473.613583 0.0029 MDMin: 57 23:04:51 -1473.613703 0.0029 MDMin: 58 23:04:51 -1473.613748 0.0024 MDMin: 59 23:04:52 -1473.613807 0.0023 MDMin: 60 23:04:53 -1473.613876 0.0023 MDMin: 61 23:04:54 -1473.613955 0.0023 MDMin: 62 23:04:55 -1473.614045 0.0023 MDMin: 63 23:04:55 -1473.614142 0.0023 MDMin: 64 23:04:56 -1473.614249 0.0022 MDMin: 65 23:04:57 -1473.614365 0.0022 MDMin: 66 23:04:58 -1473.614485 0.0021 MDMin: 67 23:04:59 -1473.614615 0.0020 MDMin: 68 23:05:00 -1473.614746 0.0021 MDMin: 69 23:05:00 -1473.614876 0.0020 MDMin: 70 23:05:01 -1473.614985 0.0024 MDMin: 71 23:05:02 -1473.615036 0.0019 MDMin: 72 23:05:03 -1473.615074 0.0019 MDMin: 73 23:05:04 -1473.615119 0.0019 MDMin: 74 23:05:05 -1473.615169 0.0019 MDMin: 75 23:05:05 -1473.615226 0.0018 MDMin: 76 23:05:06 -1473.615289 0.0018 MDMin: 77 23:05:07 -1473.615356 0.0018 MDMin: 78 23:05:08 -1473.615431 0.0018 MDMin: 79 23:05:09 -1473.615507 0.0017 MDMin: 80 23:05:10 -1473.615587 0.0017 MDMin: 81 23:05:11 -1473.615667 0.0017 MDMin: 82 23:05:12 -1473.615728 0.0021 MDMin: 83 23:05:12 -1473.615755 0.0017 MDMin: 84 23:05:13 -1473.615782 0.0017 MDMin: 85 23:05:14 -1473.615814 0.0016 MDMin: 86 23:05:15 -1473.615849 0.0016 MDMin: 87 23:05:16 -1473.615889 0.0016 MDMin: 88 23:05:17 -1473.615933 0.0016 MDMin: 89 23:05:18 -1473.615981 0.0015 MDMin: 90 23:05:19 -1473.616033 0.0015 MDMin: 91 23:05:19 -1473.616086 0.0015 MDMin: 92 23:05:20 -1473.616144 0.0015 MDMin: 93 23:05:21 -1473.616199 0.0015 MDMin: 94 23:05:22 -1473.616244 0.0019 MDMin: 95 23:05:23 -1473.616265 0.0014 MDMin: 96 23:05:24 -1473.616285 0.0014 MDMin: 97 23:05:25 -1473.616306 0.0014 MDMin: 98 23:05:25 -1473.616331 0.0013 MDMin: 99 23:05:27 -1473.616359 0.0013 MDMin: 100 23:05:27 -1473.616389 0.0013 MDMin: 101 23:05:28 -1473.616423 0.0013 MDMin: 102 23:05:29 -1473.616457 0.0013 MDMin: 103 23:05:30 -1473.616494 0.0013 MDMin: 104 23:05:31 -1473.616534 0.0013 MDMin: 105 23:05:32 -1473.616570 0.0012 MDMin: 106 23:05:32 -1473.616600 0.0016 MDMin: 107 23:05:33 -1473.616614 0.0012 MDMin: 108 23:05:34 -1473.616628 0.0012 MDMin: 109 23:05:35 -1473.616643 0.0012 MDMin: 110 23:05:36 -1473.616661 0.0012 MDMin: 111 23:05:36 -1473.616680 0.0012 MDMin: 112 23:05:37 -1473.616701 0.0012 MDMin: 113 23:05:38 -1473.616725 0.0012 MDMin: 114 23:05:39 -1473.616748 0.0012 MDMin: 115 23:05:40 -1473.616775 0.0011 MDMin: 116 23:05:40 -1473.616801 0.0012 MDMin: 117 23:05:41 -1473.616825 0.0012 MDMin: 118 23:05:42 -1473.616841 0.0012 MDMin: 119 23:05:43 -1473.616849 0.0011 MDMin: 120 23:05:43 -1473.616859 0.0011 MDMin: 121 23:05:44 -1473.616870 0.0011 MDMin: 122 23:05:45 -1473.616882 0.0011 MDMin: 123 23:05:46 -1473.616897 0.0011 MDMin: 124 23:05:47 -1473.616912 0.0011 MDMin: 125 23:05:48 -1473.616928 0.0011 MDMin: 126 23:05:49 -1473.616946 0.0010 MDMin: 127 23:05:49 -1473.616964 0.0010 MDMin: 128 23:05:50 -1473.616982 0.0010 MDMin: 129 23:05:51 -1473.617001 0.0010 MDMin: 130 23:05:52 -1473.617015 0.0011 MDMin: 131 23:05:52 -1473.617024 0.0010 Optimization terminated successfully. Current function value: 1473.614953 Iterations: 15 Function evaluations: 30 Formation Energy: 1.50205626756 Migration Energy: 0.273909829012 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.2706806323942601, 1.5035726834563548] [5, 0.2727268114697381, 1.5024278319774567] [6, 0.27390982901238203, 1.5020562675647398] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.2706806323942601, 0.2727268114697381] Fitting Results: (array([ 0.27487362, -0.26835135]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.2727268114697381, 0.27390982901238203] Fitting Results: (array([ 0.27553485, -0.3510052 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.2706806323942601, 0.2727268114697381, 0.27390982901238203] Fitting Results: (array([ 0.27516444, -0.28937006]), array([2.36972701e-08]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.5035726834563548, 1.5024278319774567] Fitting Results: (array([1.50122668, 0.15014446]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.5024278319774567, 1.5020562675647398] Fitting Results: (array([1.50154588, 0.11024439]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.5035726834563548, 1.5024278319774567, 1.5020562675647398] Fitting Results: (array([1.50136706, 0.13999795]), array([5.52229307e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.2755348531094204, 0.0003888171447955633] Vacancy Formation Energy: [1.5015458768879308, 0.00019738822379584896] FIRE Uncertainty: 8.35951636873e-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" 0.2755348531094204 "source-unit" "eV" "source-std-uncert-value" 0.0003888171447955633 } "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" [ "fcc" ] } "host-a" { "source-value" 6.083469405770001 "source-unit" "angstrom" } "host-b" { "source-value" 6.083469405770001 "source-unit" "angstrom" } "host-c" { "source-value" 6.083469405770001 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Sr" ] } } { "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" 1.5015458768879308 "source-unit" "eV" "source-std-uncert-value" 0.00019738822379584896 } "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" [ "fcc" ] } "host-a" { "source-value" 6.083469405770001 "source-unit" "angstrom" } "host-b" { "source-value" 6.083469405770001 "source-unit" "angstrom" } "host-c" { "source-value" 6.083469405770001 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Sr" ] } "reservoir-cohesive-potential-energy" { "source-value" -6.838428360471561 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 6.083469405770001 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.083469405770001 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.083469405770001 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Sr" ] } } ]