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: Ni EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 fcc [3.518474650382997] 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 16:07:40 -1105.128273 2.1344 MDMin: 1 16:07:41 -1105.431929 1.3136 MDMin: 2 16:07:41 -1105.686090 0.3044 MDMin: 3 16:07:42 -1105.740480 0.2415 MDMin: 4 16:07:42 -1105.762085 0.1194 MDMin: 5 16:07:43 -1105.773522 0.1044 MDMin: 6 16:07:43 -1105.780415 0.0651 MDMin: 7 16:07:44 -1105.785156 0.0580 MDMin: 8 16:07:44 -1105.788600 0.0875 MDMin: 9 16:07:45 -1105.791189 0.0644 MDMin: 10 16:07:46 -1105.792797 0.0547 MDMin: 11 16:07:46 -1105.794054 0.0687 MDMin: 12 16:07:47 -1105.794984 0.0533 MDMin: 13 16:07:47 -1105.795719 0.0386 MDMin: 14 16:07:48 -1105.796424 0.0337 MDMin: 15 16:07:48 -1105.797098 0.0335 MDMin: 16 16:07:49 -1105.797624 0.0286 MDMin: 17 16:07:49 -1105.798058 0.0228 MDMin: 18 16:07:50 -1105.798492 0.0184 MDMin: 19 16:07:51 -1105.798911 0.0232 MDMin: 20 16:07:52 -1105.799236 0.0194 MDMin: 21 16:07:53 -1105.799498 0.0160 MDMin: 22 16:07:54 -1105.799768 0.0147 MDMin: 23 16:07:54 -1105.800030 0.0164 MDMin: 24 16:07:55 -1105.800232 0.0152 MDMin: 25 16:07:56 -1105.800387 0.0110 MDMin: 26 16:07:57 -1105.800550 0.0113 MDMin: 27 16:07:57 -1105.800709 0.0117 MDMin: 28 16:07:58 -1105.800840 0.0119 MDMin: 29 16:07:59 -1105.800928 0.0078 MDMin: 30 16:08:00 -1105.801024 0.0085 MDMin: 31 16:08:00 -1105.801124 0.0090 MDMin: 32 16:08:01 -1105.801206 0.0094 MDMin: 33 16:08:02 -1105.801254 0.0058 MDMin: 34 16:08:03 -1105.801311 0.0063 MDMin: 35 16:08:04 -1105.801375 0.0067 MDMin: 36 16:08:04 -1105.801427 0.0077 MDMin: 37 16:08:05 -1105.801452 0.0044 MDMin: 38 16:08:06 -1105.801485 0.0047 MDMin: 39 16:08:07 -1105.801526 0.0048 MDMin: 40 16:08:08 -1105.801561 0.0066 MDMin: 41 16:08:08 -1105.801573 0.0033 MDMin: 42 16:08:09 -1105.801591 0.0033 MDMin: 43 16:08:10 -1105.801622 0.0032 MDMin: 44 16:08:11 -1105.801644 0.0052 MDMin: 45 16:08:11 -1105.801653 0.0023 MDMin: 46 16:08:12 -1105.801661 0.0023 MDMin: 47 16:08:13 -1105.801673 0.0023 MDMin: 48 16:08:14 -1105.801684 0.0028 MDMin: 49 16:08:14 -1105.801694 0.0032 MDMin: 50 16:08:15 -1105.801697 0.0016 MDMin: 51 16:08:15 -1105.801701 0.0021 MDMin: 52 16:08:16 -1105.801708 0.0020 MDMin: 53 16:08:17 -1105.801711 0.0017 MDMin: 54 16:08:18 -1105.801714 0.0016 MDMin: 55 16:08:18 -1105.801716 0.0019 MDMin: 56 16:08:19 -1105.801722 0.0023 MDMin: 57 16:08:20 -1105.801724 0.0018 MDMin: 58 16:08:20 -1105.801725 0.0013 MDMin: 59 16:08:20 -1105.801728 0.0018 MDMin: 60 16:08:21 -1105.801730 0.0023 MDMin: 61 16:08:22 -1105.801734 0.0011 MDMin: 62 16:08:23 -1105.801735 0.0009 Optimization terminated successfully. Current function value: 1105.797837 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4884538503131353 Migration Energy: 0.8735010534094272 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:08:30 -2165.484446 2.1392 MDMin: 1 16:08:30 -2165.789067 1.3146 MDMin: 2 16:08:31 -2166.043099 0.3053 MDMin: 3 16:08:32 -2166.097398 0.2407 MDMin: 4 16:08:33 -2166.119217 0.1194 MDMin: 5 16:08:34 -2166.130804 0.1072 MDMin: 6 16:08:35 -2166.137850 0.0654 MDMin: 7 16:08:37 -2166.142692 0.0597 MDMin: 8 16:08:37 -2166.146242 0.0962 MDMin: 9 16:08:38 -2166.148743 0.0704 MDMin: 10 16:08:40 -2166.150217 0.0560 MDMin: 11 16:08:41 -2166.151446 0.0674 MDMin: 12 16:08:42 -2166.152434 0.0551 MDMin: 13 16:08:43 -2166.153221 0.0426 MDMin: 14 16:08:44 -2166.153947 0.0362 MDMin: 15 16:08:44 -2166.154670 0.0359 MDMin: 16 16:08:46 -2166.155286 0.0322 MDMin: 17 16:08:46 -2166.155794 0.0265 MDMin: 18 16:08:47 -2166.156271 0.0214 MDMin: 19 16:08:48 -2166.156752 0.0240 MDMin: 20 16:08:48 -2166.157172 0.0228 MDMin: 21 16:08:49 -2166.157513 0.0198 MDMin: 22 16:08:50 -2166.157828 0.0162 MDMin: 23 16:08:51 -2166.158151 0.0172 MDMin: 24 16:08:51 -2166.158443 0.0169 MDMin: 25 16:08:52 -2166.158674 0.0148 MDMin: 26 16:08:53 -2166.158881 0.0130 MDMin: 27 16:08:54 -2166.159090 0.0122 MDMin: 28 16:08:55 -2166.159304 0.0137 MDMin: 29 16:08:56 -2166.159464 0.0116 MDMin: 30 16:08:57 -2166.159593 0.0103 MDMin: 31 16:08:57 -2166.159736 0.0091 MDMin: 32 16:08:58 -2166.159888 0.0109 MDMin: 33 16:08:58 -2166.159997 0.0099 MDMin: 34 16:08:58 -2166.160079 0.0082 MDMin: 35 16:08:59 -2166.160179 0.0069 MDMin: 36 16:08:59 -2166.160276 0.0085 MDMin: 37 16:08:59 -2166.160360 0.0087 MDMin: 38 16:08:59 -2166.160415 0.0065 MDMin: 39 16:08:59 -2166.160477 0.0051 MDMin: 40 16:08:59 -2166.160548 0.0066 MDMin: 41 16:09:00 -2166.160610 0.0076 MDMin: 42 16:09:01 -2166.160644 0.0052 MDMin: 43 16:09:01 -2166.160683 0.0040 MDMin: 44 16:09:02 -2166.160735 0.0051 MDMin: 45 16:09:02 -2166.160775 0.0064 MDMin: 46 16:09:02 -2166.160800 0.0042 MDMin: 47 16:09:03 -2166.160826 0.0032 MDMin: 48 16:09:03 -2166.160856 0.0039 MDMin: 49 16:09:03 -2166.160890 0.0050 MDMin: 50 16:09:03 -2166.160906 0.0037 MDMin: 51 16:09:03 -2166.160921 0.0026 MDMin: 52 16:09:03 -2166.160940 0.0030 MDMin: 53 16:09:04 -2166.160963 0.0036 MDMin: 54 16:09:04 -2166.160980 0.0037 MDMin: 55 16:09:04 -2166.160988 0.0022 MDMin: 56 16:09:04 -2166.161000 0.0023 MDMin: 57 16:09:05 -2166.161017 0.0026 MDMin: 58 16:09:05 -2166.161034 0.0039 MDMin: 59 16:09:06 -2166.161040 0.0017 MDMin: 60 16:09:07 -2166.161046 0.0018 MDMin: 61 16:09:08 -2166.161054 0.0021 MDMin: 62 16:09:08 -2166.161065 0.0026 MDMin: 63 16:09:09 -2166.161071 0.0025 MDMin: 64 16:09:10 -2166.161074 0.0014 MDMin: 65 16:09:11 -2166.161079 0.0019 MDMin: 66 16:09:11 -2166.161086 0.0027 MDMin: 67 16:09:12 -2166.161094 0.0043 MDMin: 68 16:09:13 -2166.161100 0.0037 MDMin: 69 16:09:13 -2166.161102 0.0026 MDMin: 70 16:09:14 -2166.161106 0.0017 MDMin: 71 16:09:15 -2166.161108 0.0017 MDMin: 72 16:09:15 -2166.161109 0.0012 MDMin: 73 16:09:15 -2166.161111 0.0017 MDMin: 74 16:09:16 -2166.161113 0.0018 MDMin: 75 16:09:17 -2166.161116 0.0010 Optimization terminated successfully. Current function value: 2166.157221 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4869739107525675 Migration Energy: 0.8724172025122243 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:09:20 -3747.330262 2.1351 MDMin: 1 16:09:21 -3747.633986 1.3132 MDMin: 2 16:09:21 -3747.887523 0.3052 MDMin: 3 16:09:22 -3747.941593 0.2404 MDMin: 4 16:09:24 -3747.963296 0.1187 MDMin: 5 16:09:25 -3747.974854 0.1069 MDMin: 6 16:09:26 -3747.981889 0.0654 MDMin: 7 16:09:27 -3747.986726 0.0598 MDMin: 8 16:09:28 -3747.990257 0.0940 MDMin: 9 16:09:29 -3747.992767 0.0683 MDMin: 10 16:09:30 -3747.994282 0.0558 MDMin: 11 16:09:31 -3747.995524 0.0687 MDMin: 12 16:09:32 -3747.996500 0.0551 MDMin: 13 16:09:33 -3747.997277 0.0418 MDMin: 14 16:09:34 -3747.998008 0.0363 MDMin: 15 16:09:35 -3747.998727 0.0360 MDMin: 16 16:09:36 -3747.999331 0.0312 MDMin: 17 16:09:36 -3747.999831 0.0258 MDMin: 18 16:09:37 -3748.000311 0.0202 MDMin: 19 16:09:37 -3748.000792 0.0244 MDMin: 20 16:09:38 -3748.001206 0.0201 MDMin: 21 16:09:39 -3748.001544 0.0191 MDMin: 22 16:09:40 -3748.001869 0.0161 MDMin: 23 16:09:41 -3748.002193 0.0176 MDMin: 24 16:09:41 -3748.002501 0.0166 MDMin: 25 16:09:42 -3748.002737 0.0142 MDMin: 26 16:09:43 -3748.002959 0.0130 MDMin: 27 16:09:44 -3748.003193 0.0127 MDMin: 28 16:09:45 -3748.003420 0.0137 MDMin: 29 16:09:46 -3748.003591 0.0109 MDMin: 30 16:09:46 -3748.003740 0.0105 MDMin: 31 16:09:47 -3748.003919 0.0093 MDMin: 32 16:09:47 -3748.004087 0.0112 MDMin: 33 16:09:48 -3748.004210 0.0086 MDMin: 34 16:09:49 -3748.004324 0.0085 MDMin: 35 16:09:49 -3748.004450 0.0073 MDMin: 36 16:09:50 -3748.004575 0.0091 MDMin: 37 16:09:51 -3748.004676 0.0071 MDMin: 38 16:09:52 -3748.004755 0.0069 MDMin: 39 16:09:53 -3748.004843 0.0060 MDMin: 40 16:09:54 -3748.004946 0.0074 MDMin: 41 16:09:55 -3748.005023 0.0061 MDMin: 42 16:09:56 -3748.005079 0.0057 MDMin: 43 16:09:57 -3748.005146 0.0049 MDMin: 44 16:09:58 -3748.005219 0.0059 MDMin: 45 16:09:58 -3748.005286 0.0052 MDMin: 46 16:09:59 -3748.005326 0.0048 MDMin: 47 16:10:00 -3748.005372 0.0041 MDMin: 48 16:10:01 -3748.005431 0.0048 MDMin: 49 16:10:02 -3748.005480 0.0043 MDMin: 50 16:10:03 -3748.005514 0.0042 MDMin: 51 16:10:04 -3748.005546 0.0034 MDMin: 52 16:10:05 -3748.005586 0.0039 MDMin: 53 16:10:06 -3748.005629 0.0035 MDMin: 54 16:10:07 -3748.005654 0.0037 MDMin: 55 16:10:08 -3748.005678 0.0029 MDMin: 56 16:10:09 -3748.005705 0.0032 MDMin: 57 16:10:09 -3748.005740 0.0029 MDMin: 58 16:10:10 -3748.005763 0.0034 MDMin: 59 16:10:11 -3748.005778 0.0025 MDMin: 60 16:10:12 -3748.005797 0.0026 MDMin: 61 16:10:13 -3748.005825 0.0024 MDMin: 62 16:10:14 -3748.005847 0.0032 MDMin: 63 16:10:14 -3748.005858 0.0021 MDMin: 64 16:10:15 -3748.005871 0.0022 MDMin: 65 16:10:16 -3748.005891 0.0023 MDMin: 66 16:10:16 -3748.005910 0.0027 MDMin: 67 16:10:16 -3748.005919 0.0018 MDMin: 68 16:10:17 -3748.005927 0.0019 MDMin: 69 16:10:18 -3748.005940 0.0020 MDMin: 70 16:10:18 -3748.005954 0.0024 MDMin: 71 16:10:19 -3748.005963 0.0017 MDMin: 72 16:10:20 -3748.005968 0.0016 MDMin: 73 16:10:21 -3748.005976 0.0019 MDMin: 74 16:10:22 -3748.005988 0.0024 MDMin: 75 16:10:22 -3748.006000 0.0019 MDMin: 76 16:10:23 -3748.006003 0.0021 MDMin: 77 16:10:24 -3748.006008 0.0014 MDMin: 78 16:10:25 -3748.006015 0.0020 MDMin: 79 16:10:26 -3748.006022 0.0024 MDMin: 80 16:10:26 -3748.006027 0.0013 MDMin: 81 16:10:27 -3748.006030 0.0011 MDMin: 82 16:10:28 -3748.006034 0.0018 MDMin: 83 16:10:29 -3748.006040 0.0022 MDMin: 84 16:10:30 -3748.006046 0.0014 MDMin: 85 16:10:30 -3748.006049 0.0009 Optimization terminated successfully. Current function value: 3748.002164 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4863410653024403 Migration Energy: 0.8718883675205689 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8735010534094272, 1.4884538503131353] [5, 0.8724172025122243, 1.4869739107525675] [6, 0.8718883675205689, 1.4863410653024403] [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: [0.8735010534094272, 0.8724172025122243] Fitting Results: (array([0.87128005, 0.14214438]), 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: [0.8724172025122243, 0.8718883675205689] Fitting Results: (array([0.87116195, 0.15690709]), 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: [0.8735010534094272, 0.8724172025122243, 0.8718883675205689] Fitting Results: (array([0.87122811, 0.14589851]), array([7.55969102e-10]), 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: [1.4884538503131353, 1.4869739107525675] Fitting Results: (array([1.48542119, 0.19409043]), 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: [1.4869739107525675, 1.4863410653024403] Fitting Results: (array([1.48547177, 0.18776733]), 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: [1.4884538503131353, 1.4869739107525675, 1.4863410653024403] Fitting Results: (array([1.48544344, 0.19248248]), array([1.38686e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8711619458287346, 6.615923996833306e-05] Vacancy Formation Energy: [1.4854717721017163, 2.833706039084838e-05] 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" 0.8711619458287346 "source-unit" "eV" "source-std-uncert-value" 6.615923996833306e-05 } "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" 3.518474650382997 "source-unit" "angstrom" } "host-b" { "source-value" 3.518474650382997 "source-unit" "angstrom" } "host-c" { "source-value" 3.518474650382997 "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" [ "Ni" ] } } { "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" 1.4854717721017163 "source-unit" "eV" "source-std-uncert-value" 2.833706039084838e-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" [ "fcc" ] } "host-a" { "source-value" 3.518474650382997 "source-unit" "angstrom" } "host-b" { "source-value" 3.518474650382997 "source-unit" "angstrom" } "host-c" { "source-value" 3.518474650382997 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.38289869330809 "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" 3.518474650382997 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.518474650382997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.518474650382997 "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" [ "Ni" ] } } ]