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: Ag EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ag__MO_303974873468_001 fcc [4.063553899526596] 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 12:02:34 -752.643430 1.8898 MDMin: 1 12:02:34 -752.891160 1.3681 MDMin: 2 12:02:34 -753.199065 0.3672 MDMin: 3 12:02:34 -753.286348 0.1380 MDMin: 4 12:02:34 -753.302597 0.1136 MDMin: 5 12:02:34 -753.310215 0.0538 MDMin: 6 12:02:34 -753.316122 0.0564 MDMin: 7 12:02:34 -753.320784 0.0491 MDMin: 8 12:02:35 -753.323610 0.0687 MDMin: 9 12:02:35 -753.324994 0.0370 MDMin: 10 12:02:35 -753.326293 0.0240 MDMin: 11 12:02:35 -753.327656 0.0293 MDMin: 12 12:02:36 -753.328932 0.0466 MDMin: 13 12:02:36 -753.329759 0.0521 MDMin: 14 12:02:36 -753.330220 0.0233 MDMin: 15 12:02:36 -753.330727 0.0178 MDMin: 16 12:02:36 -753.331286 0.0190 MDMin: 17 12:02:36 -753.331847 0.0325 MDMin: 18 12:02:37 -753.332222 0.0331 MDMin: 19 12:02:37 -753.332451 0.0143 MDMin: 20 12:02:37 -753.332712 0.0118 MDMin: 21 12:02:37 -753.333027 0.0140 MDMin: 22 12:02:37 -753.333351 0.0223 MDMin: 23 12:02:38 -753.333576 0.0263 MDMin: 24 12:02:38 -753.333691 0.0080 MDMin: 25 12:02:38 -753.333833 0.0066 MDMin: 26 12:02:38 -753.334012 0.0071 MDMin: 27 12:02:39 -753.334212 0.0095 MDMin: 28 12:02:39 -753.334374 0.0198 MDMin: 29 12:02:39 -753.334439 0.0059 MDMin: 30 12:02:40 -753.334501 0.0052 MDMin: 31 12:02:40 -753.334577 0.0044 MDMin: 32 12:02:40 -753.334673 0.0049 MDMin: 33 12:02:41 -753.334761 0.0086 MDMin: 34 12:02:41 -753.334819 0.0119 MDMin: 35 12:02:41 -753.334837 0.0038 MDMin: 36 12:02:42 -753.334868 0.0031 MDMin: 37 12:02:42 -753.334911 0.0034 MDMin: 38 12:02:42 -753.334953 0.0037 MDMin: 39 12:02:43 -753.334993 0.0081 MDMin: 40 12:02:43 -753.335010 0.0028 MDMin: 41 12:02:43 -753.335024 0.0025 MDMin: 42 12:02:43 -753.335041 0.0021 MDMin: 43 12:02:44 -753.335063 0.0026 MDMin: 44 12:02:44 -753.335083 0.0036 MDMin: 45 12:02:44 -753.335101 0.0037 MDMin: 46 12:02:44 -753.335107 0.0017 MDMin: 47 12:02:45 -753.335115 0.0015 MDMin: 48 12:02:45 -753.335124 0.0020 MDMin: 49 12:02:45 -753.335136 0.0028 MDMin: 50 12:02:45 -753.335146 0.0037 MDMin: 51 12:02:45 -753.335153 0.0015 MDMin: 52 12:02:46 -753.335157 0.0014 MDMin: 53 12:02:46 -753.335161 0.0016 MDMin: 54 12:02:46 -753.335167 0.0021 MDMin: 55 12:02:46 -753.335173 0.0027 MDMin: 56 12:02:46 -753.335178 0.0025 MDMin: 57 12:02:47 -753.335181 0.0014 MDMin: 58 12:02:47 -753.335184 0.0015 MDMin: 59 12:02:48 -753.335187 0.0017 MDMin: 60 12:02:49 -753.335191 0.0020 MDMin: 61 12:02:49 -753.335193 0.0019 MDMin: 62 12:02:50 -753.335196 0.0008 Optimization terminated successfully. Current function value: 753.331520 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8506175254548225 Migration Energy: 0.7113590096973894 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:02:53 -1474.972560 1.8905 MDMin: 1 12:02:54 -1475.220450 1.3684 MDMin: 2 12:02:56 -1475.528417 0.3670 MDMin: 3 12:02:57 -1475.615608 0.1379 MDMin: 4 12:02:58 -1475.631817 0.1133 MDMin: 5 12:02:59 -1475.639489 0.0538 MDMin: 6 12:03:00 -1475.645407 0.0568 MDMin: 7 12:03:02 -1475.649983 0.0500 MDMin: 8 12:03:02 -1475.652629 0.0679 MDMin: 9 12:03:04 -1475.653886 0.0341 MDMin: 10 12:03:05 -1475.655131 0.0231 MDMin: 11 12:03:06 -1475.656455 0.0284 MDMin: 12 12:03:08 -1475.657692 0.0468 MDMin: 13 12:03:09 -1475.658478 0.0510 MDMin: 14 12:03:10 -1475.658917 0.0217 MDMin: 15 12:03:12 -1475.659423 0.0166 MDMin: 16 12:03:13 -1475.659999 0.0185 MDMin: 17 12:03:15 -1475.660593 0.0326 MDMin: 18 12:03:16 -1475.661005 0.0353 MDMin: 19 12:03:17 -1475.661256 0.0153 MDMin: 20 12:03:19 -1475.661540 0.0121 MDMin: 21 12:03:20 -1475.661902 0.0144 MDMin: 22 12:03:21 -1475.662275 0.0224 MDMin: 23 12:03:22 -1475.662581 0.0297 MDMin: 24 12:03:23 -1475.662739 0.0112 MDMin: 25 12:03:24 -1475.662913 0.0073 MDMin: 26 12:03:24 -1475.663138 0.0084 MDMin: 27 12:03:25 -1475.663388 0.0114 MDMin: 28 12:03:26 -1475.663622 0.0212 MDMin: 29 12:03:26 -1475.663746 0.0130 MDMin: 30 12:03:27 -1475.663838 0.0061 MDMin: 31 12:03:29 -1475.663956 0.0050 MDMin: 32 12:03:30 -1475.664106 0.0058 MDMin: 33 12:03:31 -1475.664273 0.0083 MDMin: 34 12:03:32 -1475.664414 0.0176 MDMin: 35 12:03:33 -1475.664476 0.0054 MDMin: 36 12:03:34 -1475.664531 0.0044 MDMin: 37 12:03:35 -1475.664605 0.0037 MDMin: 38 12:03:37 -1475.664695 0.0044 MDMin: 39 12:03:39 -1475.664788 0.0074 MDMin: 40 12:03:40 -1475.664858 0.0128 MDMin: 41 12:03:40 -1475.664884 0.0032 MDMin: 42 12:03:42 -1475.664922 0.0031 MDMin: 43 12:03:43 -1475.664972 0.0030 MDMin: 44 12:03:44 -1475.665032 0.0033 MDMin: 45 12:03:44 -1475.665093 0.0058 MDMin: 46 12:03:45 -1475.665137 0.0100 MDMin: 47 12:03:46 -1475.665167 0.0032 MDMin: 48 12:03:48 -1475.665189 0.0022 MDMin: 49 12:03:50 -1475.665213 0.0025 MDMin: 50 12:03:50 -1475.665241 0.0052 MDMin: 51 12:03:52 -1475.665262 0.0087 MDMin: 52 12:03:53 -1475.665271 0.0019 MDMin: 53 12:03:55 -1475.665282 0.0018 MDMin: 54 12:03:57 -1475.665298 0.0020 MDMin: 55 12:03:58 -1475.665316 0.0028 MDMin: 56 12:04:00 -1475.665334 0.0043 MDMin: 57 12:04:02 -1475.665348 0.0052 MDMin: 58 12:04:02 -1475.665355 0.0019 MDMin: 59 12:04:04 -1475.665362 0.0017 MDMin: 60 12:04:05 -1475.665372 0.0020 MDMin: 61 12:04:07 -1475.665381 0.0027 MDMin: 62 12:04:07 -1475.665391 0.0034 MDMin: 63 12:04:08 -1475.665398 0.0024 MDMin: 64 12:04:10 -1475.665402 0.0013 MDMin: 65 12:04:11 -1475.665407 0.0015 MDMin: 66 12:04:13 -1475.665412 0.0018 MDMin: 67 12:04:14 -1475.665418 0.0023 MDMin: 68 12:04:15 -1475.665423 0.0022 MDMin: 69 12:04:16 -1475.665427 0.0014 MDMin: 70 12:04:18 -1475.665430 0.0014 MDMin: 71 12:04:19 -1475.665434 0.0017 MDMin: 72 12:04:20 -1475.665437 0.0020 MDMin: 73 12:04:22 -1475.665442 0.0017 MDMin: 74 12:04:23 -1475.665444 0.0016 MDMin: 75 12:04:25 -1475.665446 0.0011 MDMin: 76 12:04:27 -1475.665448 0.0014 MDMin: 77 12:04:28 -1475.665450 0.0015 MDMin: 78 12:04:29 -1475.665453 0.0017 MDMin: 79 12:04:31 -1475.665455 0.0017 MDMin: 80 12:04:32 -1475.665458 0.0007 Optimization terminated successfully. Current function value: 1475.661760 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8504993483352337 Migration Energy: 0.7107008113207485 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:04:36 -2552.542313 1.8967 MDMin: 1 12:04:37 -2552.791736 1.3718 MDMin: 2 12:04:38 -2553.100937 0.3669 MDMin: 3 12:04:39 -2553.188457 0.1383 MDMin: 4 12:04:40 -2553.204867 0.1144 MDMin: 5 12:04:41 -2553.212603 0.0544 MDMin: 6 12:04:43 -2553.218598 0.0570 MDMin: 7 12:04:45 -2553.223260 0.0499 MDMin: 8 12:04:47 -2553.225967 0.0690 MDMin: 9 12:04:48 -2553.227239 0.0347 MDMin: 10 12:04:48 -2553.228481 0.0233 MDMin: 11 12:04:50 -2553.229800 0.0286 MDMin: 12 12:04:51 -2553.231012 0.0468 MDMin: 13 12:04:53 -2553.231775 0.0500 MDMin: 14 12:04:54 -2553.232197 0.0213 MDMin: 15 12:04:55 -2553.232684 0.0162 MDMin: 16 12:04:58 -2553.233243 0.0181 MDMin: 17 12:05:00 -2553.233811 0.0323 MDMin: 18 12:05:01 -2553.234199 0.0342 MDMin: 19 12:05:02 -2553.234436 0.0146 MDMin: 20 12:05:04 -2553.234715 0.0115 MDMin: 21 12:05:04 -2553.235056 0.0139 MDMin: 22 12:05:05 -2553.235431 0.0218 MDMin: 23 12:05:06 -2553.235720 0.0293 MDMin: 24 12:05:07 -2553.235878 0.0110 MDMin: 25 12:05:08 -2553.236051 0.0071 MDMin: 26 12:05:10 -2553.236270 0.0082 MDMin: 27 12:05:12 -2553.236527 0.0110 MDMin: 28 12:05:14 -2553.236764 0.0208 MDMin: 29 12:05:15 -2553.236907 0.0144 MDMin: 30 12:05:16 -2553.236998 0.0059 MDMin: 31 12:05:17 -2553.237123 0.0050 MDMin: 32 12:05:19 -2553.237285 0.0055 MDMin: 33 12:05:21 -2553.237467 0.0080 MDMin: 34 12:05:23 -2553.237639 0.0181 MDMin: 35 12:05:25 -2553.237723 0.0103 MDMin: 36 12:05:27 -2553.237778 0.0042 MDMin: 37 12:05:28 -2553.237857 0.0037 MDMin: 38 12:05:29 -2553.237962 0.0039 MDMin: 39 12:05:30 -2553.238085 0.0036 MDMin: 40 12:05:32 -2553.238214 0.0095 MDMin: 41 12:05:33 -2553.238302 0.0148 MDMin: 42 12:05:35 -2553.238331 0.0040 MDMin: 43 12:05:36 -2553.238378 0.0034 MDMin: 44 12:05:37 -2553.238435 0.0028 MDMin: 45 12:05:38 -2553.238499 0.0042 MDMin: 46 12:05:39 -2553.238561 0.0053 MDMin: 47 12:05:40 -2553.238600 0.0055 MDMin: 48 12:05:42 -2553.238626 0.0028 MDMin: 49 12:05:44 -2553.238658 0.0027 MDMin: 50 12:05:45 -2553.238697 0.0038 MDMin: 51 12:05:47 -2553.238738 0.0066 MDMin: 52 12:05:48 -2553.238768 0.0073 MDMin: 53 12:05:50 -2553.238785 0.0022 MDMin: 54 12:05:50 -2553.238807 0.0021 MDMin: 55 12:05:52 -2553.238836 0.0021 MDMin: 56 12:05:54 -2553.238870 0.0034 MDMin: 57 12:05:55 -2553.238902 0.0065 MDMin: 58 12:05:58 -2553.238921 0.0040 MDMin: 59 12:06:00 -2553.238933 0.0018 MDMin: 60 12:06:04 -2553.238950 0.0018 MDMin: 61 12:06:05 -2553.238972 0.0021 MDMin: 62 12:06:07 -2553.238998 0.0029 MDMin: 63 12:06:09 -2553.239021 0.0049 MDMin: 64 12:06:11 -2553.239036 0.0029 MDMin: 65 12:06:12 -2553.239043 0.0015 MDMin: 66 12:06:13 -2553.239055 0.0015 MDMin: 67 12:06:14 -2553.239070 0.0020 MDMin: 68 12:06:15 -2553.239088 0.0028 MDMin: 69 12:06:17 -2553.239104 0.0044 MDMin: 70 12:06:18 -2553.239114 0.0025 MDMin: 71 12:06:20 -2553.239119 0.0013 MDMin: 72 12:06:21 -2553.239127 0.0014 MDMin: 73 12:06:23 -2553.239138 0.0019 MDMin: 74 12:06:25 -2553.239149 0.0027 MDMin: 75 12:06:27 -2553.239161 0.0035 MDMin: 76 12:06:29 -2553.239167 0.0020 MDMin: 77 12:06:30 -2553.239172 0.0013 MDMin: 78 12:06:32 -2553.239177 0.0014 MDMin: 79 12:06:33 -2553.239185 0.0019 MDMin: 80 12:06:34 -2553.239192 0.0026 MDMin: 81 12:06:35 -2553.239200 0.0027 MDMin: 82 12:06:37 -2553.239204 0.0014 MDMin: 83 12:06:39 -2553.239207 0.0011 MDMin: 84 12:06:40 -2553.239212 0.0015 MDMin: 85 12:06:41 -2553.239216 0.0019 MDMin: 86 12:06:42 -2553.239222 0.0016 MDMin: 87 12:06:44 -2553.239226 0.0021 MDMin: 88 12:06:45 -2553.239229 0.0011 MDMin: 89 12:06:46 -2553.239231 0.0014 MDMin: 90 12:06:48 -2553.239235 0.0015 MDMin: 91 12:06:49 -2553.239239 0.0019 MDMin: 92 12:06:50 -2553.239242 0.0021 MDMin: 93 12:06:52 -2553.239246 0.0011 MDMin: 94 12:06:53 -2553.239248 0.0012 MDMin: 95 12:06:55 -2553.239250 0.0014 MDMin: 96 12:06:57 -2553.239253 0.0016 MDMin: 97 12:06:58 -2553.239255 0.0018 MDMin: 98 12:06:59 -2553.239258 0.0008 Optimization terminated successfully. Current function value: 2553.235545 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8504120327261262 Migration Energy: 0.7104641774017182 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7113590096973894, 0.8506175254548225] [5, 0.7107008113207485, 0.8504993483352337] [6, 0.7104641774017182, 0.8504120327261262] [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: [0.7113590096973894, 0.7107008113207485] Fitting Results: (array([0.71001024, 0.0863211 ]), 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: [0.7107008113207485, 0.7104641774017182] Fitting Results: (array([0.71013913, 0.07021006]), 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: [0.7113590096973894, 0.7107008113207485, 0.7104641774017182] Fitting Results: (array([0.71006693, 0.0822241 ]), array([9.0036582e-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: [0.8506175254548225, 0.8504993483352337] Fitting Results: (array([0.85037536, 0.01549864]), 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: [0.8504993483352337, 0.8504120327261262] Fitting Results: (array([0.85029209, 0.02590683]), 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: [0.8506175254548225, 0.8504993483352337, 0.8504120327261262] Fitting Results: (array([0.85033874, 0.01814542]), array([3.75770424e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7101391308096439, 7.220179335332144e-05] Vacancy Formation Energy: [0.850292093702627, 4.6644429111841745e-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" 0.7101391308096439 "source-unit" "eV" "source-std-uncert-value" 7.220179335332144e-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" 4.063553899526596 "source-unit" "angstrom" } "host-b" { "source-value" 4.063553899526596 "source-unit" "angstrom" } "host-c" { "source-value" 4.063553899526596 "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" [ "Ag" ] } } { "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" 0.850292093702627 "source-unit" "eV" "source-std-uncert-value" 4.6644429111841745e-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" 4.063553899526596 "source-unit" "angstrom" } "host-b" { "source-value" 4.063553899526596 "source-unit" "angstrom" } "host-c" { "source-value" 4.063553899526596 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" -11.841466611997408 "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" 4.063553899526596 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.063553899526596 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.063553899526596 "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" [ "Ag" ] } } ]