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 Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Sr__MO_801083489225_004 fcc [6.126234233379364] 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 17:43:58 -405.854978 0.7561 MDMin: 1 17:43:58 -405.903441 0.7085 MDMin: 2 17:43:59 -406.026021 0.5772 MDMin: 3 17:43:59 -406.168812 0.3985 MDMin: 4 17:44:00 -406.284738 0.2162 MDMin: 5 17:44:01 -406.359532 0.0937 MDMin: 6 17:44:02 -406.403830 0.0538 MDMin: 7 17:44:02 -406.428471 0.0289 MDMin: 8 17:44:03 -406.439702 0.0351 MDMin: 9 17:44:04 -406.443610 0.0254 MDMin: 10 17:44:04 -406.444448 0.0181 MDMin: 11 17:44:05 -406.445458 0.0139 MDMin: 12 17:44:06 -406.446635 0.0132 MDMin: 13 17:44:06 -406.447973 0.0125 MDMin: 14 17:44:07 -406.449450 0.0119 MDMin: 15 17:44:08 -406.451036 0.0116 MDMin: 16 17:44:08 -406.452674 0.0110 MDMin: 17 17:44:09 -406.454421 0.0106 MDMin: 18 17:44:09 -406.456141 0.0101 MDMin: 19 17:44:10 -406.457861 0.0097 MDMin: 20 17:44:10 -406.459477 0.0092 MDMin: 21 17:44:11 -406.460857 0.0098 MDMin: 22 17:44:11 -406.461651 0.0087 MDMin: 23 17:44:12 -406.462151 0.0083 MDMin: 24 17:44:13 -406.462676 0.0081 MDMin: 25 17:44:13 -406.463260 0.0079 MDMin: 26 17:44:14 -406.463885 0.0077 MDMin: 27 17:44:15 -406.464553 0.0075 MDMin: 28 17:44:15 -406.465256 0.0075 MDMin: 29 17:44:16 -406.465977 0.0074 MDMin: 30 17:44:16 -406.466699 0.0073 MDMin: 31 17:44:17 -406.467372 0.0076 MDMin: 32 17:44:18 -406.467922 0.0078 MDMin: 33 17:44:19 -406.468240 0.0069 MDMin: 34 17:44:20 -406.468466 0.0060 MDMin: 35 17:44:21 -406.468707 0.0058 MDMin: 36 17:44:21 -406.468974 0.0059 MDMin: 37 17:44:22 -406.469259 0.0059 MDMin: 38 17:44:23 -406.469562 0.0057 MDMin: 39 17:44:24 -406.469878 0.0054 MDMin: 40 17:44:24 -406.470201 0.0056 MDMin: 41 17:44:25 -406.470517 0.0057 MDMin: 42 17:44:26 -406.470781 0.0054 MDMin: 43 17:44:27 -406.470941 0.0050 MDMin: 44 17:44:29 -406.471067 0.0046 MDMin: 45 17:44:30 -406.471201 0.0044 MDMin: 46 17:44:31 -406.471351 0.0043 MDMin: 47 17:44:32 -406.471516 0.0044 MDMin: 48 17:44:33 -406.471691 0.0041 MDMin: 49 17:44:33 -406.471871 0.0039 MDMin: 50 17:44:34 -406.472055 0.0039 MDMin: 51 17:44:34 -406.472230 0.0040 MDMin: 52 17:44:35 -406.472389 0.0040 MDMin: 53 17:44:36 -406.472496 0.0038 MDMin: 54 17:44:37 -406.472565 0.0034 MDMin: 55 17:44:38 -406.472636 0.0033 MDMin: 56 17:44:38 -406.472714 0.0033 MDMin: 57 17:44:39 -406.472800 0.0032 MDMin: 58 17:44:40 -406.472894 0.0031 MDMin: 59 17:44:40 -406.473002 0.0032 MDMin: 60 17:44:41 -406.473108 0.0029 MDMin: 61 17:44:42 -406.473216 0.0029 MDMin: 62 17:44:43 -406.473315 0.0032 MDMin: 63 17:44:44 -406.473400 0.0028 MDMin: 64 17:44:45 -406.473454 0.0027 MDMin: 65 17:44:45 -406.473494 0.0026 MDMin: 66 17:44:46 -406.473532 0.0024 MDMin: 67 17:44:46 -406.473575 0.0023 MDMin: 68 17:44:47 -406.473620 0.0025 MDMin: 69 17:44:48 -406.473667 0.0021 MDMin: 70 17:44:49 -406.473715 0.0020 MDMin: 71 17:44:50 -406.473764 0.0020 MDMin: 72 17:44:52 -406.473810 0.0020 MDMin: 73 17:44:52 -406.473850 0.0020 MDMin: 74 17:44:53 -406.473877 0.0019 MDMin: 75 17:44:54 -406.473897 0.0018 MDMin: 76 17:44:55 -406.473916 0.0016 MDMin: 77 17:44:56 -406.473936 0.0016 MDMin: 78 17:44:57 -406.473958 0.0015 MDMin: 79 17:44:58 -406.473981 0.0015 MDMin: 80 17:45:00 -406.474006 0.0015 MDMin: 81 17:45:02 -406.474030 0.0015 MDMin: 82 17:45:03 -406.474053 0.0018 MDMin: 83 17:45:04 -406.474076 0.0015 MDMin: 84 17:45:05 -406.474090 0.0014 MDMin: 85 17:45:06 -406.474101 0.0013 MDMin: 86 17:45:07 -406.474111 0.0016 MDMin: 87 17:45:08 -406.474123 0.0017 MDMin: 88 17:45:09 -406.474135 0.0016 MDMin: 89 17:45:10 -406.474150 0.0012 MDMin: 90 17:45:12 -406.474163 0.0015 MDMin: 91 17:45:13 -406.474178 0.0011 MDMin: 92 17:45:14 -406.474191 0.0010 MDMin: 93 17:45:14 -406.474204 0.0011 MDMin: 94 17:45:15 -406.474214 0.0012 MDMin: 95 17:45:16 -406.474221 0.0010 MDMin: 96 17:45:17 -406.474227 0.0015 MDMin: 97 17:45:19 -406.474233 0.0015 MDMin: 98 17:45:20 -406.474239 0.0011 MDMin: 99 17:45:20 -406.474245 0.0012 MDMin: 100 17:45:22 -406.474251 0.0012 MDMin: 101 17:45:23 -406.474258 0.0009 Optimization terminated successfully. Current function value: 406.472276 Iterations: 15 Function evaluations: 30 Formation Energy: 1.412754546883093 Migration Energy: 0.26867830708090423 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:45:29 -796.401197 0.7575 MDMin: 1 17:45:30 -796.449852 0.7097 MDMin: 2 17:45:31 -796.572878 0.5778 MDMin: 3 17:45:32 -796.715936 0.3989 MDMin: 4 17:45:34 -796.832170 0.2157 MDMin: 5 17:45:35 -796.907142 0.0939 MDMin: 6 17:45:37 -796.951414 0.0540 MDMin: 7 17:45:38 -796.975965 0.0285 MDMin: 8 17:45:40 -796.986394 0.0375 MDMin: 9 17:45:41 -796.990239 0.0170 MDMin: 10 17:45:43 -796.991626 0.0146 MDMin: 11 17:45:44 -796.993071 0.0134 MDMin: 12 17:45:46 -796.994601 0.0124 MDMin: 13 17:45:47 -796.996141 0.0113 MDMin: 14 17:45:48 -796.997716 0.0101 MDMin: 15 17:45:50 -796.999267 0.0094 MDMin: 16 17:45:51 -797.000755 0.0092 MDMin: 17 17:45:52 -797.001961 0.0113 MDMin: 18 17:45:54 -797.002631 0.0087 MDMin: 19 17:45:55 -797.003104 0.0078 MDMin: 20 17:45:56 -797.003637 0.0076 MDMin: 21 17:45:58 -797.004241 0.0074 MDMin: 22 17:46:00 -797.004911 0.0072 MDMin: 23 17:46:01 -797.005656 0.0070 MDMin: 24 17:46:03 -797.006445 0.0068 MDMin: 25 17:46:05 -797.007266 0.0066 MDMin: 26 17:46:05 -797.008118 0.0065 MDMin: 27 17:46:07 -797.008970 0.0065 MDMin: 28 17:46:08 -797.009769 0.0068 MDMin: 29 17:46:09 -797.010504 0.0065 MDMin: 30 17:46:10 -797.011112 0.0067 MDMin: 31 17:46:11 -797.011615 0.0064 MDMin: 32 17:46:12 -797.012090 0.0063 MDMin: 33 17:46:13 -797.012587 0.0064 MDMin: 34 17:46:14 -797.013121 0.0063 MDMin: 35 17:46:16 -797.013679 0.0063 MDMin: 36 17:46:16 -797.014246 0.0061 MDMin: 37 17:46:16 -797.014814 0.0060 MDMin: 38 17:46:18 -797.015353 0.0058 MDMin: 39 17:46:20 -797.015835 0.0059 MDMin: 40 17:46:21 -797.016227 0.0057 MDMin: 41 17:46:23 -797.016583 0.0057 MDMin: 42 17:46:24 -797.016938 0.0054 MDMin: 43 17:46:26 -797.017308 0.0056 MDMin: 44 17:46:29 -797.017688 0.0055 MDMin: 45 17:46:30 -797.018090 0.0053 MDMin: 46 17:46:32 -797.018501 0.0053 MDMin: 47 17:46:34 -797.018904 0.0051 MDMin: 48 17:46:35 -797.019274 0.0053 MDMin: 49 17:46:36 -797.019598 0.0053 MDMin: 50 17:46:37 -797.019874 0.0049 MDMin: 51 17:46:38 -797.020131 0.0050 MDMin: 52 17:46:39 -797.020385 0.0047 MDMin: 53 17:46:40 -797.020654 0.0048 MDMin: 54 17:46:41 -797.020940 0.0045 MDMin: 55 17:46:43 -797.021232 0.0046 MDMin: 56 17:46:44 -797.021525 0.0042 MDMin: 57 17:46:45 -797.021813 0.0048 MDMin: 58 17:46:46 -797.022064 0.0043 MDMin: 59 17:46:47 -797.022281 0.0046 MDMin: 60 17:46:48 -797.022467 0.0042 MDMin: 61 17:46:50 -797.022651 0.0043 MDMin: 62 17:46:52 -797.022836 0.0040 MDMin: 63 17:46:53 -797.023031 0.0041 MDMin: 64 17:46:54 -797.023228 0.0039 MDMin: 65 17:46:55 -797.023428 0.0038 MDMin: 66 17:46:56 -797.023625 0.0039 MDMin: 67 17:46:56 -797.023806 0.0038 MDMin: 68 17:46:58 -797.023966 0.0037 MDMin: 69 17:46:59 -797.024094 0.0036 MDMin: 70 17:47:01 -797.024211 0.0034 MDMin: 71 17:47:02 -797.024335 0.0034 MDMin: 72 17:47:03 -797.024460 0.0032 MDMin: 73 17:47:04 -797.024593 0.0032 MDMin: 74 17:47:05 -797.024726 0.0030 MDMin: 75 17:47:06 -797.024860 0.0031 MDMin: 76 17:47:07 -797.024994 0.0030 MDMin: 77 17:47:08 -797.025112 0.0030 MDMin: 78 17:47:08 -797.025214 0.0030 MDMin: 79 17:47:08 -797.025304 0.0028 MDMin: 80 17:47:09 -797.025389 0.0027 MDMin: 81 17:47:09 -797.025472 0.0027 MDMin: 82 17:47:09 -797.025560 0.0026 MDMin: 83 17:47:11 -797.025651 0.0026 MDMin: 84 17:47:12 -797.025738 0.0025 MDMin: 85 17:47:13 -797.025822 0.0025 MDMin: 86 17:47:15 -797.025900 0.0026 MDMin: 87 17:47:16 -797.025970 0.0025 MDMin: 88 17:47:17 -797.026030 0.0025 MDMin: 89 17:47:18 -797.026087 0.0023 MDMin: 90 17:47:19 -797.026143 0.0023 MDMin: 91 17:47:21 -797.026198 0.0022 MDMin: 92 17:47:23 -797.026251 0.0022 MDMin: 93 17:47:24 -797.026307 0.0021 MDMin: 94 17:47:25 -797.026361 0.0022 MDMin: 95 17:47:27 -797.026414 0.0021 MDMin: 96 17:47:28 -797.026461 0.0022 MDMin: 97 17:47:30 -797.026504 0.0021 MDMin: 98 17:47:31 -797.026545 0.0021 MDMin: 99 17:47:31 -797.026581 0.0019 MDMin: 100 17:47:33 -797.026616 0.0021 MDMin: 101 17:47:34 -797.026651 0.0020 MDMin: 102 17:47:35 -797.026688 0.0020 MDMin: 103 17:47:37 -797.026725 0.0019 MDMin: 104 17:47:38 -797.026762 0.0019 MDMin: 105 17:47:40 -797.026796 0.0018 MDMin: 106 17:47:41 -797.026827 0.0019 MDMin: 107 17:47:42 -797.026852 0.0018 MDMin: 108 17:47:43 -797.026875 0.0018 MDMin: 109 17:47:44 -797.026897 0.0017 MDMin: 110 17:47:44 -797.026919 0.0017 MDMin: 111 17:47:46 -797.026943 0.0017 MDMin: 112 17:47:47 -797.026967 0.0023 MDMin: 113 17:47:48 -797.026991 0.0023 MDMin: 114 17:47:49 -797.027014 0.0018 MDMin: 115 17:47:50 -797.027035 0.0017 MDMin: 116 17:47:50 -797.027054 0.0017 MDMin: 117 17:47:51 -797.027070 0.0016 MDMin: 118 17:47:53 -797.027085 0.0016 MDMin: 119 17:47:54 -797.027099 0.0015 MDMin: 120 17:47:56 -797.027114 0.0015 MDMin: 121 17:47:56 -797.027128 0.0014 MDMin: 122 17:47:57 -797.027143 0.0014 MDMin: 123 17:47:58 -797.027157 0.0013 MDMin: 124 17:47:59 -797.027172 0.0013 MDMin: 125 17:48:00 -797.027184 0.0013 MDMin: 126 17:48:02 -797.027197 0.0015 MDMin: 127 17:48:03 -797.027208 0.0013 MDMin: 128 17:48:04 -797.027220 0.0013 MDMin: 129 17:48:05 -797.027230 0.0013 MDMin: 130 17:48:06 -797.027240 0.0013 MDMin: 131 17:48:07 -797.027249 0.0013 MDMin: 132 17:48:08 -797.027258 0.0013 MDMin: 133 17:48:09 -797.027267 0.0012 MDMin: 134 17:48:10 -797.027276 0.0012 MDMin: 135 17:48:11 -797.027285 0.0012 MDMin: 136 17:48:12 -797.027295 0.0012 MDMin: 137 17:48:14 -797.027303 0.0012 MDMin: 138 17:48:15 -797.027310 0.0012 MDMin: 139 17:48:17 -797.027317 0.0012 MDMin: 140 17:48:18 -797.027323 0.0012 MDMin: 141 17:48:19 -797.027329 0.0012 MDMin: 142 17:48:20 -797.027335 0.0011 MDMin: 143 17:48:20 -797.027342 0.0015 MDMin: 144 17:48:22 -797.027347 0.0011 MDMin: 145 17:48:24 -797.027354 0.0013 MDMin: 146 17:48:26 -797.027359 0.0012 MDMin: 147 17:48:27 -797.027365 0.0011 MDMin: 148 17:48:29 -797.027370 0.0011 MDMin: 149 17:48:30 -797.027376 0.0011 MDMin: 150 17:48:32 -797.027381 0.0011 MDMin: 151 17:48:33 -797.027386 0.0010 MDMin: 152 17:48:34 -797.027390 0.0013 MDMin: 153 17:48:35 -797.027395 0.0010 MDMin: 154 17:48:37 -797.027398 0.0010 MDMin: 155 17:48:38 -797.027403 0.0010 Optimization terminated successfully. Current function value: 797.025342 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4119474586434535 Migration Energy: 0.2634988234586899 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:48:46 -1379.020862 0.7577 MDMin: 1 17:48:47 -1379.069509 0.7099 MDMin: 2 17:48:48 -1379.192514 0.5780 MDMin: 3 17:48:50 -1379.335532 0.3991 MDMin: 4 17:48:51 -1379.451707 0.2160 MDMin: 5 17:48:52 -1379.526755 0.0938 MDMin: 6 17:48:53 -1379.571041 0.0542 MDMin: 7 17:48:55 -1379.595564 0.0289 MDMin: 8 17:48:56 -1379.605857 0.0373 MDMin: 9 17:48:57 -1379.609644 0.0167 MDMin: 10 17:48:58 -1379.611253 0.0147 MDMin: 11 17:48:59 -1379.612865 0.0134 MDMin: 12 17:49:01 -1379.614511 0.0120 MDMin: 13 17:49:02 -1379.616103 0.0110 MDMin: 14 17:49:02 -1379.617634 0.0100 MDMin: 15 17:49:03 -1379.618950 0.0108 MDMin: 16 17:49:05 -1379.619849 0.0098 MDMin: 17 17:49:06 -1379.620399 0.0085 MDMin: 18 17:49:08 -1379.620944 0.0082 MDMin: 19 17:49:09 -1379.621545 0.0080 MDMin: 20 17:49:10 -1379.622188 0.0078 MDMin: 21 17:49:11 -1379.622870 0.0076 MDMin: 22 17:49:12 -1379.623577 0.0073 MDMin: 23 17:49:13 -1379.624322 0.0072 MDMin: 24 17:49:15 -1379.625048 0.0069 MDMin: 25 17:49:15 -1379.625730 0.0071 MDMin: 26 17:49:15 -1379.626277 0.0069 MDMin: 27 17:49:16 -1379.626640 0.0065 MDMin: 28 17:49:17 -1379.626934 0.0061 MDMin: 29 17:49:18 -1379.627254 0.0058 MDMin: 30 17:49:20 -1379.627610 0.0056 MDMin: 31 17:49:21 -1379.627997 0.0054 MDMin: 32 17:49:23 -1379.628409 0.0053 MDMin: 33 17:49:24 -1379.628852 0.0051 MDMin: 34 17:49:25 -1379.629314 0.0050 MDMin: 35 17:49:27 -1379.629793 0.0049 MDMin: 36 17:49:28 -1379.630270 0.0047 MDMin: 37 17:49:29 -1379.630708 0.0045 MDMin: 38 17:49:31 -1379.631097 0.0046 MDMin: 39 17:49:32 -1379.631424 0.0045 MDMin: 40 17:49:34 -1379.631726 0.0045 MDMin: 41 17:49:35 -1379.632024 0.0043 MDMin: 42 17:49:37 -1379.632352 0.0043 MDMin: 43 17:49:38 -1379.632693 0.0044 MDMin: 44 17:49:41 -1379.633044 0.0045 MDMin: 45 17:49:43 -1379.633417 0.0045 MDMin: 46 17:49:44 -1379.633798 0.0046 MDMin: 47 17:49:45 -1379.634202 0.0046 MDMin: 48 17:49:46 -1379.634611 0.0044 MDMin: 49 17:49:48 -1379.635008 0.0046 MDMin: 50 17:49:49 -1379.635388 0.0044 MDMin: 51 17:49:51 -1379.635746 0.0047 MDMin: 52 17:49:52 -1379.636065 0.0045 MDMin: 53 17:49:53 -1379.636370 0.0045 MDMin: 54 17:49:54 -1379.636677 0.0046 MDMin: 55 17:49:55 -1379.636995 0.0047 MDMin: 56 17:49:56 -1379.637314 0.0046 MDMin: 57 17:49:56 -1379.637651 0.0046 MDMin: 58 17:49:57 -1379.637987 0.0045 MDMin: 59 17:49:58 -1379.638331 0.0045 MDMin: 60 17:49:59 -1379.638670 0.0043 MDMin: 61 17:49:59 -1379.638997 0.0044 MDMin: 62 17:50:00 -1379.639296 0.0043 MDMin: 63 17:50:00 -1379.639571 0.0042 MDMin: 64 17:50:01 -1379.639839 0.0044 MDMin: 65 17:50:02 -1379.640109 0.0042 MDMin: 66 17:50:03 -1379.640386 0.0044 MDMin: 67 17:50:04 -1379.640666 0.0043 MDMin: 68 17:50:05 -1379.640959 0.0042 MDMin: 69 17:50:06 -1379.641268 0.0041 MDMin: 70 17:50:06 -1379.641572 0.0040 MDMin: 71 17:50:07 -1379.641866 0.0040 MDMin: 72 17:50:08 -1379.642144 0.0040 MDMin: 73 17:50:10 -1379.642404 0.0040 MDMin: 74 17:50:11 -1379.642648 0.0039 MDMin: 75 17:50:12 -1379.642878 0.0038 MDMin: 76 17:50:13 -1379.643107 0.0038 MDMin: 77 17:50:14 -1379.643339 0.0038 MDMin: 78 17:50:15 -1379.643573 0.0036 MDMin: 79 17:50:17 -1379.643803 0.0036 MDMin: 80 17:50:17 -1379.644028 0.0036 MDMin: 81 17:50:18 -1379.644247 0.0036 MDMin: 82 17:50:20 -1379.644458 0.0035 MDMin: 83 17:50:21 -1379.644663 0.0035 MDMin: 84 17:50:21 -1379.644861 0.0034 MDMin: 85 17:50:22 -1379.645058 0.0034 MDMin: 86 17:50:23 -1379.645256 0.0034 MDMin: 87 17:50:23 -1379.645451 0.0034 MDMin: 88 17:50:24 -1379.645643 0.0033 MDMin: 89 17:50:25 -1379.645839 0.0033 MDMin: 90 17:50:26 -1379.646030 0.0032 MDMin: 91 17:50:27 -1379.646206 0.0032 MDMin: 92 17:50:28 -1379.646366 0.0032 MDMin: 93 17:50:29 -1379.646514 0.0032 MDMin: 94 17:50:30 -1379.646654 0.0031 MDMin: 95 17:50:31 -1379.646792 0.0031 MDMin: 96 17:50:31 -1379.646929 0.0031 MDMin: 97 17:50:32 -1379.647072 0.0031 MDMin: 98 17:50:33 -1379.647215 0.0031 MDMin: 99 17:50:34 -1379.647360 0.0030 MDMin: 100 17:50:35 -1379.647493 0.0030 MDMin: 101 17:50:36 -1379.647619 0.0029 MDMin: 102 17:50:36 -1379.647731 0.0029 MDMin: 103 17:50:37 -1379.647839 0.0027 MDMin: 104 17:50:38 -1379.647942 0.0028 MDMin: 105 17:50:39 -1379.648047 0.0027 MDMin: 106 17:50:39 -1379.648152 0.0026 MDMin: 107 17:50:40 -1379.648258 0.0026 MDMin: 108 17:50:42 -1379.648361 0.0026 MDMin: 109 17:50:43 -1379.648458 0.0026 MDMin: 110 17:50:44 -1379.648549 0.0026 MDMin: 111 17:50:46 -1379.648632 0.0026 MDMin: 112 17:50:47 -1379.648709 0.0025 MDMin: 113 17:50:48 -1379.648783 0.0025 MDMin: 114 17:50:49 -1379.648857 0.0025 MDMin: 115 17:50:50 -1379.648932 0.0025 MDMin: 116 17:50:51 -1379.649007 0.0024 MDMin: 117 17:50:52 -1379.649082 0.0024 MDMin: 118 17:50:52 -1379.649155 0.0024 MDMin: 119 17:50:54 -1379.649223 0.0024 MDMin: 120 17:50:54 -1379.649287 0.0024 MDMin: 121 17:50:55 -1379.649345 0.0023 MDMin: 122 17:50:56 -1379.649402 0.0023 MDMin: 123 17:50:57 -1379.649457 0.0022 MDMin: 124 17:50:59 -1379.649516 0.0022 MDMin: 125 17:50:59 -1379.649573 0.0027 MDMin: 126 17:51:01 -1379.649634 0.0023 MDMin: 127 17:51:01 -1379.649695 0.0026 MDMin: 128 17:51:03 -1379.649752 0.0022 MDMin: 129 17:51:05 -1379.649808 0.0022 MDMin: 130 17:51:05 -1379.649860 0.0022 MDMin: 131 17:51:06 -1379.649908 0.0022 MDMin: 132 17:51:07 -1379.649955 0.0021 MDMin: 133 17:51:08 -1379.649999 0.0021 MDMin: 134 17:51:09 -1379.650046 0.0021 MDMin: 135 17:51:10 -1379.650090 0.0021 MDMin: 136 17:51:11 -1379.650134 0.0021 MDMin: 137 17:51:12 -1379.650176 0.0020 MDMin: 138 17:51:12 -1379.650217 0.0020 MDMin: 139 17:51:14 -1379.650259 0.0020 MDMin: 140 17:51:14 -1379.650300 0.0020 MDMin: 141 17:51:15 -1379.650340 0.0020 MDMin: 142 17:51:16 -1379.650378 0.0020 MDMin: 143 17:51:17 -1379.650414 0.0020 MDMin: 144 17:51:19 -1379.650449 0.0019 MDMin: 145 17:51:20 -1379.650483 0.0019 MDMin: 146 17:51:21 -1379.650515 0.0019 MDMin: 147 17:51:22 -1379.650546 0.0019 MDMin: 148 17:51:23 -1379.650578 0.0019 MDMin: 149 17:51:24 -1379.650609 0.0018 MDMin: 150 17:51:25 -1379.650644 0.0018 MDMin: 151 17:51:26 -1379.650675 0.0019 MDMin: 152 17:51:26 -1379.650705 0.0020 MDMin: 153 17:51:26 -1379.650738 0.0018 MDMin: 154 17:51:27 -1379.650770 0.0018 MDMin: 155 17:51:28 -1379.650799 0.0018 MDMin: 156 17:51:28 -1379.650826 0.0017 MDMin: 157 17:51:29 -1379.650850 0.0021 MDMin: 158 17:51:30 -1379.650874 0.0019 MDMin: 159 17:51:31 -1379.650896 0.0021 MDMin: 160 17:51:32 -1379.650917 0.0019 MDMin: 161 17:51:33 -1379.650940 0.0018 MDMin: 162 17:51:34 -1379.650962 0.0018 MDMin: 163 17:51:35 -1379.650983 0.0017 MDMin: 164 17:51:36 -1379.651005 0.0017 MDMin: 165 17:51:38 -1379.651026 0.0016 MDMin: 166 17:51:39 -1379.651044 0.0016 MDMin: 167 17:51:40 -1379.651065 0.0016 MDMin: 168 17:51:41 -1379.651082 0.0018 MDMin: 169 17:51:42 -1379.651099 0.0016 MDMin: 170 17:51:44 -1379.651114 0.0016 MDMin: 171 17:51:44 -1379.651132 0.0016 MDMin: 172 17:51:46 -1379.651149 0.0016 MDMin: 173 17:51:47 -1379.651166 0.0016 MDMin: 174 17:51:48 -1379.651183 0.0016 MDMin: 175 17:51:50 -1379.651198 0.0016 MDMin: 176 17:51:51 -1379.651213 0.0016 MDMin: 177 17:51:51 -1379.651225 0.0015 MDMin: 178 17:51:54 -1379.651238 0.0015 MDMin: 179 17:51:56 -1379.651249 0.0017 MDMin: 180 17:51:57 -1379.651261 0.0015 MDMin: 181 17:51:58 -1379.651274 0.0015 MDMin: 182 17:51:59 -1379.651289 0.0015 MDMin: 183 17:52:00 -1379.651303 0.0014 MDMin: 184 17:52:01 -1379.651316 0.0014 MDMin: 185 17:52:02 -1379.651328 0.0014 MDMin: 186 17:52:03 -1379.651340 0.0014 MDMin: 187 17:52:03 -1379.651350 0.0014 MDMin: 188 17:52:05 -1379.651360 0.0014 MDMin: 189 17:52:05 -1379.651370 0.0014 MDMin: 190 17:52:07 -1379.651378 0.0013 MDMin: 191 17:52:08 -1379.651387 0.0014 MDMin: 192 17:52:09 -1379.651395 0.0014 MDMin: 193 17:52:10 -1379.651405 0.0014 MDMin: 194 17:52:11 -1379.651413 0.0014 MDMin: 195 17:52:12 -1379.651422 0.0014 MDMin: 196 17:52:13 -1379.651431 0.0013 MDMin: 197 17:52:14 -1379.651440 0.0016 MDMin: 198 17:52:15 -1379.651447 0.0013 MDMin: 199 17:52:16 -1379.651454 0.0013 MDMin: 200 17:52:17 -1379.651461 0.0013 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1379.649335 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4116864614959468 Migration Energy: 0.259178642724919 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.26867830708090423, 1.412754546883093] [5, 0.2634988234586899, 1.4119474586434535] [6, 0.259178642724919, 1.4116864614959468] [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: [0.26867830708090423, 0.2634988234586899] Fitting Results: (array([0.25806461, 0.67927654]), 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: [0.2634988234586899, 0.259178642724919] Fitting Results: (array([0.25324433, 1.28181187]), 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: [0.26867830708090423, 0.2634988234586899, 0.259178642724919] Fitting Results: (array([0.2559446 , 0.83250003]), array([1.25932308e-06]), 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: [1.412754546883093, 1.4119474586434535] Fitting Results: (array([1.41110068, 0.10584764]), 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: [1.4119474586434535, 1.4116864614959468] Fitting Results: (array([1.41132795, 0.07743871]), 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: [1.412754546883093, 1.4119474586434535, 1.4116864614959468] Fitting Results: (array([1.41120063, 0.09862331]), array([2.79950792e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.25324432853017875, 0.002700269219129192] Vacancy Formation Energy: [1.4113279489306905, 0.000127314929913247] 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" 0.25324432853017875 "source-unit" "eV" "source-std-uncert-value" 0.002700269219129192 } "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" 6.126234233379364 "source-unit" "angstrom" } "host-b" { "source-value" 6.126234233379364 "source-unit" "angstrom" } "host-c" { "source-value" 6.126234233379364 "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" 1.4113279489306905 "source-unit" "eV" "source-std-uncert-value" 0.000127314929913247 } "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" 6.126234233379364 "source-unit" "angstrom" } "host-b" { "source-value" 6.126234233379364 "source-unit" "angstrom" } "host-c" { "source-value" 6.126234233379364 "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" -6.402411126605216 "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" 6.126234233379364 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.126234233379364 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.126234233379364 "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" ] } } ]