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: Cu EAM_NN_Johnson_1988_Cu__MO_887933271505_003 fcc [3.61472986638546] 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 11:49:28 -900.264953 1.3923 MDMin: 1 11:49:28 -900.392685 1.0468 MDMin: 2 11:49:28 -900.577444 0.3317 MDMin: 3 11:49:28 -900.647766 0.1405 MDMin: 4 11:49:28 -900.663953 0.1924 MDMin: 5 11:49:28 -900.927001 0.1824 MDMin: 6 11:49:28 -900.936676 0.1491 MDMin: 7 11:49:29 -900.950314 0.2769 MDMin: 8 11:49:29 -900.952120 0.1933 MDMin: 9 11:49:29 -900.953165 0.1353 MDMin: 10 11:49:29 -900.953985 0.1165 MDMin: 11 11:49:29 -900.954595 0.1276 MDMin: 12 11:49:29 -900.954988 0.0922 MDMin: 13 11:49:29 -900.955329 0.0486 MDMin: 14 11:49:29 -900.955635 0.0326 MDMin: 15 11:49:29 -900.955888 0.0257 MDMin: 16 11:49:29 -900.956092 0.0208 MDMin: 17 11:49:29 -900.956276 0.0178 MDMin: 18 11:49:29 -900.956445 0.0181 MDMin: 19 11:49:30 -900.956584 0.0172 MDMin: 20 11:49:30 -900.956685 0.0150 MDMin: 21 11:49:30 -900.956763 0.0109 MDMin: 22 11:49:30 -900.956830 0.0106 MDMin: 23 11:49:30 -900.956885 0.0107 MDMin: 24 11:49:30 -900.956920 0.0111 MDMin: 25 11:49:30 -900.956940 0.0080 MDMin: 26 11:49:30 -900.956951 0.0063 MDMin: 27 11:49:30 -900.956955 0.0065 MDMin: 28 11:49:30 -900.956951 0.0073 MDMin: 29 11:49:30 -900.956941 0.0071 MDMin: 30 11:49:30 -900.956929 0.0041 MDMin: 31 11:49:30 -900.956911 0.0037 MDMin: 32 11:49:30 -900.956886 0.0039 MDMin: 33 11:49:30 -900.956856 0.0056 MDMin: 34 11:49:30 -900.956831 0.0038 MDMin: 35 11:49:30 -900.956810 0.0023 MDMin: 36 11:49:31 -900.956781 0.0022 MDMin: 37 11:49:31 -900.956741 0.0027 MDMin: 38 11:49:31 -900.956697 0.0037 MDMin: 39 11:49:31 -900.956672 0.0024 MDMin: 40 11:49:31 -900.956649 0.0020 MDMin: 41 11:49:31 -900.956616 0.0020 MDMin: 42 11:49:31 -900.956569 0.0019 MDMin: 43 11:49:31 -900.956516 0.0028 MDMin: 44 11:49:31 -900.956489 0.0018 MDMin: 45 11:49:31 -900.956472 0.0018 MDMin: 46 11:49:31 -900.956442 0.0018 MDMin: 47 11:49:31 -900.956396 0.0017 MDMin: 48 11:49:31 -900.956333 0.0016 MDMin: 49 11:49:31 -900.956078 0.0471 MDMin: 50 11:49:31 -900.956134 0.0296 MDMin: 51 11:49:31 -900.956178 0.0169 MDMin: 52 11:49:32 -900.956135 0.0116 MDMin: 53 11:49:32 -900.956045 0.0079 MDMin: 54 11:49:32 -900.955963 0.0049 MDMin: 55 11:49:32 -900.955895 0.0029 MDMin: 56 11:49:32 -900.955831 0.0022 MDMin: 57 11:49:32 -900.955769 0.0016 MDMin: 58 11:49:32 -900.955706 0.0017 MDMin: 59 11:49:32 -900.955646 0.0013 MDMin: 60 11:49:32 -900.955589 0.0013 MDMin: 61 11:49:32 -900.955534 0.0013 MDMin: 62 11:49:32 -900.955478 0.0012 MDMin: 63 11:49:32 -900.955422 0.0012 MDMin: 64 11:49:32 -900.955368 0.0012 MDMin: 65 11:49:32 -900.955315 0.0012 MDMin: 66 11:49:32 -900.955263 0.0012 MDMin: 67 11:49:32 -900.955210 0.0011 MDMin: 68 11:49:32 -900.955158 0.0011 MDMin: 69 11:49:33 -900.955108 0.0011 MDMin: 70 11:49:33 -900.955061 0.0011 MDMin: 71 11:49:33 -900.955012 0.0011 MDMin: 72 11:49:33 -900.954963 0.0011 MDMin: 73 11:49:33 -900.954915 0.0010 MDMin: 74 11:49:33 -900.954871 0.0010 MDMin: 75 11:49:33 -900.954827 0.0010 MDMin: 76 11:49:33 -900.954782 0.0010 MDMin: 77 11:49:33 -900.954736 0.0010 MDMin: 78 11:49:33 -900.954692 0.0010 Optimization terminated successfully. Current function value: 900.954303 Iterations: 17 Function evaluations: 34 Formation Energy: 1.337094468760256 Migration Energy: 0.4086021987612867 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:49:34 -1764.024301 1.3937 MDMin: 1 11:49:34 -1764.152288 1.0476 MDMin: 2 11:49:34 -1764.337305 0.3317 MDMin: 3 11:49:34 -1764.407706 0.1407 MDMin: 4 11:49:34 -1764.423983 0.1925 MDMin: 5 11:49:34 -1764.687021 0.1824 MDMin: 6 11:49:34 -1764.696822 0.1496 MDMin: 7 11:49:34 -1764.710485 0.2786 MDMin: 8 11:49:34 -1764.712390 0.1963 MDMin: 9 11:49:34 -1764.713466 0.1384 MDMin: 10 11:49:35 -1764.714261 0.1194 MDMin: 11 11:49:35 -1764.714820 0.1327 MDMin: 12 11:49:35 -1764.715167 0.0956 MDMin: 13 11:49:35 -1764.715465 0.0530 MDMin: 14 11:49:35 -1764.715731 0.0349 MDMin: 15 11:49:35 -1764.715953 0.0253 MDMin: 16 11:49:35 -1764.716141 0.0198 MDMin: 17 11:49:35 -1764.716319 0.0174 MDMin: 18 11:49:35 -1764.716487 0.0180 MDMin: 19 11:49:35 -1764.716630 0.0171 MDMin: 20 11:49:35 -1764.716741 0.0149 MDMin: 21 11:49:35 -1764.716835 0.0114 MDMin: 22 11:49:35 -1764.716922 0.0116 MDMin: 23 11:49:36 -1764.716998 0.0119 MDMin: 24 11:49:36 -1764.717056 0.0124 MDMin: 25 11:49:36 -1764.717096 0.0097 MDMin: 26 11:49:36 -1764.717129 0.0079 MDMin: 27 11:49:36 -1764.717157 0.0083 MDMin: 28 11:49:36 -1764.717178 0.0091 MDMin: 29 11:49:36 -1764.717189 0.0095 MDMin: 30 11:49:36 -1764.717194 0.0064 MDMin: 31 11:49:36 -1764.717195 0.0057 MDMin: 32 11:49:36 -1764.717192 0.0057 MDMin: 33 11:49:36 -1764.717184 0.0076 MDMin: 34 11:49:36 -1764.717173 0.0065 MDMin: 35 11:49:36 -1764.717162 0.0047 MDMin: 36 11:49:37 -1764.717148 0.0035 MDMin: 37 11:49:37 -1764.717128 0.0046 MDMin: 38 11:49:37 -1764.717104 0.0053 MDMin: 39 11:49:37 -1764.717083 0.0056 MDMin: 40 11:49:37 -1764.717066 0.0026 MDMin: 41 11:49:37 -1764.717045 0.0026 MDMin: 42 11:49:37 -1764.717016 0.0028 MDMin: 43 11:49:37 -1764.716983 0.0048 MDMin: 44 11:49:37 -1764.716957 0.0040 MDMin: 45 11:49:37 -1764.716939 0.0018 MDMin: 46 11:49:37 -1764.716915 0.0017 MDMin: 47 11:49:37 -1764.716881 0.0019 MDMin: 48 11:49:37 -1764.716839 0.0031 MDMin: 49 11:49:37 -1764.716777 0.0474 MDMin: 50 11:49:38 -1764.716831 0.0305 MDMin: 51 11:49:38 -1764.716874 0.0172 MDMin: 52 11:49:38 -1764.716832 0.0120 MDMin: 53 11:49:38 -1764.716735 0.0086 MDMin: 54 11:49:38 -1764.716649 0.0055 MDMin: 55 11:49:38 -1764.716585 0.0033 MDMin: 56 11:49:38 -1764.716522 0.0023 MDMin: 57 11:49:38 -1764.716450 0.0019 MDMin: 58 11:49:38 -1764.716375 0.0024 MDMin: 59 11:49:38 -1764.716312 0.0021 MDMin: 60 11:49:38 -1764.716261 0.0016 MDMin: 61 11:49:38 -1764.716205 0.0013 MDMin: 62 11:49:38 -1764.716140 0.0014 MDMin: 63 11:49:38 -1764.716075 0.0016 MDMin: 64 11:49:39 -1764.716022 0.0013 MDMin: 65 11:49:39 -1764.715975 0.0012 MDMin: 66 11:49:39 -1764.715921 0.0012 MDMin: 67 11:49:39 -1764.715857 0.0012 MDMin: 68 11:49:39 -1764.715796 0.0014 MDMin: 69 11:49:39 -1764.715749 0.0011 MDMin: 70 11:49:39 -1764.715707 0.0011 MDMin: 71 11:49:39 -1764.715655 0.0011 MDMin: 72 11:49:39 -1764.715593 0.0011 MDMin: 73 11:49:39 -1764.715535 0.0011 MDMin: 74 11:49:39 -1764.715495 0.0011 MDMin: 75 11:49:39 -1764.715457 0.0011 MDMin: 76 11:49:39 -1764.715408 0.0010 MDMin: 77 11:49:40 -1764.715348 0.0010 MDMin: 78 11:49:40 -1764.715293 0.0010 MDMin: 79 11:49:40 -1764.715259 0.0010 MDMin: 80 11:49:40 -1764.715225 0.0010 Optimization terminated successfully. Current function value: 1764.714791 Iterations: 17 Function evaluations: 34 Formation Energy: 1.3369132527261627 Migration Energy: 0.4082955285107346 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:49:40 -3052.584340 1.3937 MDMin: 1 11:49:40 -3052.712315 1.0475 MDMin: 2 11:49:40 -3052.897306 0.3316 MDMin: 3 11:49:41 -3052.967704 0.1407 MDMin: 4 11:49:41 -3052.983987 0.1925 MDMin: 5 11:49:41 -3053.247051 0.1824 MDMin: 6 11:49:41 -3053.256871 0.1496 MDMin: 7 11:49:41 -3053.270498 0.2784 MDMin: 8 11:49:41 -3053.272408 0.1962 MDMin: 9 11:49:41 -3053.273489 0.1387 MDMin: 10 11:49:41 -3053.274295 0.1195 MDMin: 11 11:49:41 -3053.274862 0.1328 MDMin: 12 11:49:42 -3053.275211 0.0957 MDMin: 13 11:49:42 -3053.275507 0.0533 MDMin: 14 11:49:42 -3053.275768 0.0351 MDMin: 15 11:49:42 -3053.275981 0.0257 MDMin: 16 11:49:42 -3053.276160 0.0195 MDMin: 17 11:49:42 -3053.276329 0.0171 MDMin: 18 11:49:42 -3053.276487 0.0178 MDMin: 19 11:49:42 -3053.276621 0.0167 MDMin: 20 11:49:42 -3053.276723 0.0143 MDMin: 21 11:49:42 -3053.276811 0.0109 MDMin: 22 11:49:43 -3053.276893 0.0112 MDMin: 23 11:49:43 -3053.276966 0.0116 MDMin: 24 11:49:43 -3053.277022 0.0120 MDMin: 25 11:49:43 -3053.277061 0.0093 MDMin: 26 11:49:43 -3053.277094 0.0076 MDMin: 27 11:49:43 -3053.277124 0.0081 MDMin: 28 11:49:43 -3053.277148 0.0089 MDMin: 29 11:49:44 -3053.277164 0.0094 MDMin: 30 11:49:44 -3053.277173 0.0065 MDMin: 31 11:49:44 -3053.277179 0.0058 MDMin: 32 11:49:44 -3053.277181 0.0057 MDMin: 33 11:49:44 -3053.277180 0.0077 MDMin: 34 11:49:45 -3053.277176 0.0068 MDMin: 35 11:49:45 -3053.277170 0.0052 MDMin: 36 11:49:45 -3053.277162 0.0038 MDMin: 37 11:49:45 -3053.277150 0.0048 MDMin: 38 11:49:45 -3053.277135 0.0054 MDMin: 39 11:49:45 -3053.277120 0.0064 MDMin: 40 11:49:46 -3053.277108 0.0033 MDMin: 41 11:49:46 -3053.277093 0.0031 MDMin: 42 11:49:46 -3053.277073 0.0031 MDMin: 43 11:49:46 -3053.277049 0.0050 MDMin: 44 11:49:47 -3053.277028 0.0049 MDMin: 45 11:49:47 -3053.277012 0.0028 MDMin: 46 11:49:47 -3053.276994 0.0019 MDMin: 47 11:49:47 -3053.276969 0.0026 MDMin: 48 11:49:47 -3053.276940 0.0035 MDMin: 49 11:49:47 -3053.276902 0.0474 MDMin: 50 11:49:47 -3053.276963 0.0283 MDMin: 51 11:49:47 -3053.277004 0.0165 MDMin: 52 11:49:48 -3053.276957 0.0112 MDMin: 53 11:49:48 -3053.276854 0.0076 MDMin: 54 11:49:49 -3053.276759 0.0050 MDMin: 55 11:49:49 -3053.276694 0.0032 MDMin: 56 11:49:51 -3053.276638 0.0026 MDMin: 57 11:49:52 -3053.276574 0.0019 MDMin: 58 11:49:54 -3053.276501 0.0018 MDMin: 59 11:49:55 -3053.276430 0.0021 MDMin: 60 11:49:57 -3053.276373 0.0017 MDMin: 61 11:49:59 -3053.276321 0.0014 MDMin: 62 11:50:00 -3053.276261 0.0015 MDMin: 63 11:50:01 -3053.276193 0.0015 MDMin: 64 11:50:02 -3053.276129 0.0020 MDMin: 65 11:50:02 -3053.276079 0.0017 MDMin: 66 11:50:02 -3053.276033 0.0012 MDMin: 67 11:50:02 -3053.275979 0.0012 MDMin: 68 11:50:03 -3053.275918 0.0014 MDMin: 69 11:50:03 -3053.275862 0.0017 MDMin: 70 11:50:03 -3053.275819 0.0014 MDMin: 71 11:50:03 -3053.275778 0.0011 MDMin: 72 11:50:03 -3053.275728 0.0011 MDMin: 73 11:50:03 -3053.275670 0.0012 MDMin: 74 11:50:03 -3053.275618 0.0018 MDMin: 75 11:50:05 -3053.275580 0.0010 MDMin: 76 11:50:06 -3053.275542 0.0010 MDMin: 77 11:50:07 -3053.275496 0.0010 MDMin: 78 11:50:09 -3053.275441 0.0011 MDMin: 79 11:50:10 -3053.275391 0.0014 MDMin: 80 11:50:12 -3053.275357 0.0010 Optimization terminated successfully. Current function value: 3053.274919 Iterations: 15 Function evaluations: 30 Formation Energy: 1.3368466487586375 Migration Energy: 0.4082343162799589 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.4086021987612867, 1.337094468760256] [5, 0.4082955285107346, 1.3369132527261627] [6, 0.4082343162799589, 1.3368466487586375] [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: [0.4086021987612867, 0.4082955285107346] Fitting Results: (array([0.40797378, 0.04021905]), 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: [0.4082955285107346, 0.4082343162799589] Fitting Results: (array([0.40815023, 0.01816187]), 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: [0.4086021987612867, 0.4082955285107346, 0.4082343162799589] Fitting Results: (array([0.40805138, 0.03460995]), array([1.68760986e-09]), 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: [1.337094468760256, 1.3369132527261627] Fitting Results: (array([1.33672312, 0.02376604]), 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: [1.3369132527261627, 1.3368466487586375] Fitting Results: (array([1.33675516, 0.01976162]), 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: [1.337094468760256, 1.3369132527261627, 1.3368466487586375] Fitting Results: (array([1.33673721, 0.02274772]), array([5.56226263e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.40815023354537694, 9.884950786009927e-05] Vacancy Formation Energy: [1.3367551597922567, 1.794585813286176e-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" 0.40815023354537694 "source-unit" "eV" "source-std-uncert-value" 9.884950786009927e-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" 3.61472986638546 "source-unit" "angstrom" } "host-b" { "source-value" 3.61472986638546 "source-unit" "angstrom" } "host-c" { "source-value" 3.61472986638546 "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" [ "Cu" ] } } { "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" 1.3367551597922567 "source-unit" "eV" "source-std-uncert-value" 1.794585813286176e-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" 3.61472986638546 "source-unit" "angstrom" } "host-b" { "source-value" 3.61472986638546 "source-unit" "angstrom" } "host-c" { "source-value" 3.61472986638546 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.160000000000032 "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" 3.61472986638546 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61472986638546 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61472986638546 "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" [ "Cu" ] } } ]