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 SNAP_ZuoChenLi_2019_Cu__MO_931672895580_000 fcc [3.633761629462242] 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 12:48:35 -1043.201567 1.7525 MDMin: 1 12:48:38 -1043.418114 1.2738 MDMin: 2 12:48:41 -1043.692640 0.3505 MDMin: 3 12:48:43 -1043.777522 0.1310 MDMin: 4 12:48:48 -1043.796239 0.1367 MDMin: 5 12:48:50 -1043.803299 0.0583 MDMin: 6 12:48:52 -1043.809480 0.0681 MDMin: 7 12:48:56 -1043.814795 0.0766 MDMin: 8 12:48:59 -1043.818171 0.1254 MDMin: 9 12:49:01 -1043.819327 0.0614 MDMin: 10 12:49:03 -1043.820563 0.0521 MDMin: 11 12:49:06 -1043.821833 0.0554 MDMin: 12 12:49:08 -1043.822883 0.0605 MDMin: 13 12:49:10 -1043.823584 0.0378 MDMin: 14 12:49:12 -1043.824216 0.0245 MDMin: 15 12:49:14 -1043.824873 0.0250 MDMin: 16 12:49:16 -1043.825564 0.0336 MDMin: 17 12:49:19 -1043.826069 0.0291 MDMin: 18 12:49:24 -1043.826423 0.0162 MDMin: 19 12:49:27 -1043.826805 0.0148 MDMin: 20 12:49:31 -1043.827203 0.0147 MDMin: 21 12:49:35 -1043.827590 0.0198 MDMin: 22 12:49:37 -1043.827826 0.0128 MDMin: 23 12:49:42 -1043.828015 0.0109 MDMin: 24 12:49:46 -1043.828232 0.0105 MDMin: 25 12:49:50 -1043.828494 0.0116 MDMin: 26 12:49:56 -1043.828684 0.0115 MDMin: 27 12:49:58 -1043.828795 0.0083 MDMin: 28 12:50:03 -1043.828900 0.0078 MDMin: 29 12:50:05 -1043.829036 0.0072 MDMin: 30 12:50:08 -1043.829177 0.0077 MDMin: 31 12:50:12 -1043.829278 0.0087 MDMin: 32 12:50:17 -1043.829325 0.0057 MDMin: 33 12:50:20 -1043.829390 0.0053 MDMin: 34 12:50:23 -1043.829468 0.0058 MDMin: 35 12:50:25 -1043.829564 0.0080 MDMin: 36 12:50:30 -1043.829617 0.0076 MDMin: 37 12:50:34 -1043.829639 0.0048 MDMin: 38 12:50:38 -1043.829677 0.0035 MDMin: 39 12:50:39 -1043.829720 0.0034 MDMin: 40 12:50:42 -1043.829756 0.0045 MDMin: 41 12:50:47 -1043.829778 0.0039 MDMin: 42 12:50:52 -1043.829790 0.0025 MDMin: 43 12:50:56 -1043.829809 0.0023 MDMin: 44 12:50:59 -1043.829833 0.0023 MDMin: 45 12:51:02 -1043.829857 0.0056 MDMin: 46 12:51:05 -1043.829868 0.0071 MDMin: 47 12:51:06 -1043.829871 0.0040 MDMin: 48 12:51:10 -1043.829880 0.0025 MDMin: 49 12:51:12 -1043.829887 0.0017 MDMin: 50 12:51:16 -1043.829895 0.0017 MDMin: 51 12:51:20 -1043.829904 0.0021 MDMin: 52 12:51:23 -1043.829910 0.0017 MDMin: 53 12:51:27 -1043.829914 0.0013 MDMin: 54 12:51:30 -1043.829919 0.0013 MDMin: 55 12:51:34 -1043.829925 0.0012 MDMin: 56 12:51:37 -1043.829931 0.0013 MDMin: 57 12:51:40 -1043.829935 0.0011 MDMin: 58 12:51:44 -1043.829938 0.0010 Optimization terminated successfully. Current function value: 1043.823709 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1885482370435057 Migration Energy: 0.8115770097501809 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:52:15 -2043.911102 1.7549 MDMin: 1 12:52:22 -2044.128194 1.2749 MDMin: 2 12:52:26 -2044.403026 0.3500 MDMin: 3 12:52:33 -2044.487782 0.1310 MDMin: 4 12:52:36 -2044.506363 0.1364 MDMin: 5 12:52:42 -2044.513257 0.0582 MDMin: 6 12:52:46 -2044.519220 0.0683 MDMin: 7 12:52:52 -2044.524259 0.0772 MDMin: 8 12:52:58 -2044.527382 0.1225 MDMin: 9 12:53:04 -2044.528475 0.0580 MDMin: 10 12:53:09 -2044.529703 0.0506 MDMin: 11 12:53:18 -2044.530985 0.0558 MDMin: 12 12:53:24 -2044.532057 0.0622 MDMin: 13 12:53:30 -2044.532783 0.0385 MDMin: 14 12:53:36 -2044.533461 0.0253 MDMin: 15 12:53:41 -2044.534185 0.0266 MDMin: 16 12:53:47 -2044.534971 0.0369 MDMin: 17 12:53:51 -2044.535579 0.0350 MDMin: 18 12:53:58 -2044.536015 0.0204 MDMin: 19 12:54:03 -2044.536481 0.0166 MDMin: 20 12:54:12 -2044.536989 0.0184 MDMin: 21 12:54:17 -2044.537515 0.0239 MDMin: 22 12:54:24 -2044.537882 0.0197 MDMin: 23 12:54:28 -2044.538148 0.0125 MDMin: 24 12:54:34 -2044.538455 0.0121 MDMin: 25 12:54:37 -2044.538833 0.0135 MDMin: 26 12:54:41 -2044.539156 0.0179 MDMin: 27 12:54:47 -2044.539387 0.0138 MDMin: 28 12:54:53 -2044.539559 0.0098 MDMin: 29 12:55:00 -2044.539755 0.0087 MDMin: 30 12:55:08 -2044.540008 0.0096 MDMin: 31 12:55:12 -2044.540233 0.0132 MDMin: 32 12:55:18 -2044.540386 0.0105 MDMin: 33 12:55:24 -2044.540479 0.0070 MDMin: 34 12:55:31 -2044.540613 0.0070 MDMin: 35 12:55:36 -2044.540767 0.0063 MDMin: 36 12:55:42 -2044.540939 0.0082 MDMin: 37 12:55:47 -2044.541044 0.0093 MDMin: 38 12:55:53 -2044.541103 0.0052 MDMin: 39 12:56:00 -2044.541183 0.0049 MDMin: 40 12:56:06 -2044.541273 0.0056 MDMin: 41 12:56:11 -2044.541383 0.0065 MDMin: 42 12:56:17 -2044.541450 0.0086 MDMin: 43 12:56:23 -2044.541475 0.0041 MDMin: 44 12:56:28 -2044.541519 0.0043 MDMin: 45 12:56:33 -2044.541576 0.0052 MDMin: 46 12:56:38 -2044.541650 0.0056 MDMin: 47 12:56:41 -2044.541711 0.0097 MDMin: 48 12:56:46 -2044.541738 0.0040 MDMin: 49 12:56:50 -2044.541757 0.0029 MDMin: 50 12:56:56 -2044.541784 0.0028 MDMin: 51 12:57:01 -2044.541816 0.0037 MDMin: 52 12:57:08 -2044.541846 0.0068 MDMin: 53 12:57:15 -2044.541861 0.0029 MDMin: 54 12:57:19 -2044.541872 0.0024 MDMin: 55 12:57:25 -2044.541889 0.0022 MDMin: 56 12:57:32 -2044.541910 0.0026 MDMin: 57 12:57:38 -2044.541932 0.0056 MDMin: 58 12:57:44 -2044.541943 0.0048 MDMin: 59 12:57:51 -2044.541950 0.0019 MDMin: 60 12:57:55 -2044.541961 0.0017 MDMin: 61 12:58:01 -2044.541975 0.0017 MDMin: 62 12:58:06 -2044.541991 0.0038 MDMin: 63 12:58:13 -2044.542005 0.0059 MDMin: 64 12:58:19 -2044.542015 0.0026 MDMin: 65 12:58:26 -2044.542023 0.0013 MDMin: 66 12:58:30 -2044.542032 0.0016 MDMin: 67 12:58:35 -2044.542040 0.0038 MDMin: 68 12:58:39 -2044.542047 0.0029 MDMin: 69 12:58:43 -2044.542051 0.0025 MDMin: 70 12:58:49 -2044.542054 0.0031 MDMin: 71 12:58:55 -2044.542062 0.0012 MDMin: 72 12:59:01 -2044.542066 0.0032 MDMin: 73 12:59:07 -2044.542075 0.0046 MDMin: 74 12:59:12 -2044.542082 0.0036 MDMin: 75 12:59:17 -2044.542086 0.0029 MDMin: 76 12:59:20 -2044.542089 0.0032 MDMin: 77 12:59:25 -2044.542093 0.0033 MDMin: 78 12:59:29 -2044.542097 0.0033 MDMin: 79 12:59:34 -2044.542100 0.0032 MDMin: 80 12:59:40 -2044.542103 0.0031 MDMin: 81 12:59:44 -2044.542106 0.0031 MDMin: 82 12:59:49 -2044.542108 0.0030 MDMin: 83 12:59:53 -2044.542111 0.0030 MDMin: 84 12:59:57 -2044.542113 0.0029 MDMin: 85 13:00:03 -2044.542116 0.0029 MDMin: 86 13:00:09 -2044.542117 0.0029 MDMin: 87 13:00:15 -2044.542120 0.0012 MDMin: 88 13:00:20 -2044.542120 0.0037 MDMin: 89 13:00:25 -2044.542124 0.0010 MDMin: 90 13:00:30 -2044.542124 0.0035 MDMin: 91 13:00:35 -2044.542128 0.0010 Optimization terminated successfully. Current function value: 2044.535869 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1875093425437626 Migration Energy: 0.810321736178139 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 13:01:14 -3536.774670 1.7525 MDMin: 1 13:01:24 -3536.991260 1.2732 MDMin: 2 13:01:33 -3537.265566 0.3494 MDMin: 3 13:01:41 -3537.350272 0.1310 MDMin: 4 13:01:48 -3537.368857 0.1368 MDMin: 5 13:01:56 -3537.375713 0.0580 MDMin: 6 13:02:05 -3537.381663 0.0679 MDMin: 7 13:02:14 -3537.386681 0.0771 MDMin: 8 13:02:21 -3537.389745 0.1230 MDMin: 9 13:02:30 -3537.390771 0.0551 MDMin: 10 13:02:38 -3537.391975 0.0488 MDMin: 11 13:02:47 -3537.393222 0.0559 MDMin: 12 13:02:53 -3537.394233 0.0615 MDMin: 13 13:03:00 -3537.394896 0.0360 MDMin: 14 13:03:07 -3537.395542 0.0244 MDMin: 15 13:03:15 -3537.396235 0.0263 MDMin: 16 13:03:22 -3537.396982 0.0366 MDMin: 17 13:03:31 -3537.397540 0.0327 MDMin: 18 13:03:40 -3537.397944 0.0181 MDMin: 19 13:03:48 -3537.398396 0.0152 MDMin: 20 13:03:57 -3537.398889 0.0168 MDMin: 21 13:04:05 -3537.399397 0.0226 MDMin: 22 13:04:11 -3537.399741 0.0165 MDMin: 23 13:04:20 -3537.400004 0.0114 MDMin: 24 13:04:27 -3537.400312 0.0114 MDMin: 25 13:04:33 -3537.400699 0.0127 MDMin: 26 13:04:42 -3537.401039 0.0140 MDMin: 27 13:04:50 -3537.401266 0.0123 MDMin: 28 13:04:57 -3537.401443 0.0093 MDMin: 29 13:05:05 -3537.401667 0.0084 MDMin: 30 13:05:11 -3537.401941 0.0091 MDMin: 31 13:05:19 -3537.402198 0.0126 MDMin: 32 13:05:26 -3537.402363 0.0089 MDMin: 33 13:05:34 -3537.402482 0.0069 MDMin: 34 13:05:42 -3537.402640 0.0069 MDMin: 35 13:05:49 -3537.402841 0.0064 MDMin: 36 13:05:56 -3537.403035 0.0081 MDMin: 37 13:06:05 -3537.403169 0.0076 MDMin: 38 13:06:12 -3537.403248 0.0056 MDMin: 39 13:06:20 -3537.403354 0.0052 MDMin: 40 13:06:29 -3537.403493 0.0054 MDMin: 41 13:06:37 -3537.403656 0.0080 MDMin: 42 13:06:44 -3537.403762 0.0119 MDMin: 43 13:06:51 -3537.403800 0.0044 MDMin: 44 13:06:57 -3537.403876 0.0043 MDMin: 45 13:07:05 -3537.403976 0.0041 MDMin: 46 13:07:12 -3537.404093 0.0062 MDMin: 47 13:07:20 -3537.404218 0.0079 MDMin: 48 13:07:28 -3537.404278 0.0063 MDMin: 49 13:07:36 -3537.404298 0.0036 MDMin: 50 13:07:44 -3537.404344 0.0035 MDMin: 51 13:07:50 -3537.404404 0.0034 MDMin: 52 13:07:58 -3537.404471 0.0044 MDMin: 53 13:08:05 -3537.404521 0.0079 MDMin: 54 13:08:12 -3537.404542 0.0029 MDMin: 55 13:08:20 -3537.404575 0.0028 MDMin: 56 13:08:27 -3537.404618 0.0037 MDMin: 57 13:08:34 -3537.404664 0.0069 MDMin: 58 13:08:41 -3537.404702 0.0088 MDMin: 59 13:08:46 -3537.404717 0.0025 MDMin: 60 13:08:53 -3537.404741 0.0024 MDMin: 61 13:08:59 -3537.404775 0.0024 MDMin: 62 13:09:05 -3537.404815 0.0023 MDMin: 63 13:09:13 -3537.404849 0.0038 MDMin: 64 13:09:18 -3537.404862 0.0023 MDMin: 65 13:09:25 -3537.404877 0.0020 MDMin: 66 13:09:30 -3537.404896 0.0036 MDMin: 67 13:09:36 -3537.404920 0.0051 MDMin: 68 13:09:41 -3537.404947 0.0038 MDMin: 69 13:09:46 -3537.404962 0.0023 MDMin: 70 13:09:52 -3537.404971 0.0017 MDMin: 71 13:09:57 -3537.404982 0.0037 MDMin: 72 13:10:03 -3537.404999 0.0045 MDMin: 73 13:10:08 -3537.405018 0.0029 MDMin: 74 13:10:14 -3537.405029 0.0027 MDMin: 75 13:10:19 -3537.405040 0.0029 MDMin: 76 13:10:25 -3537.405048 0.0033 MDMin: 77 13:10:31 -3537.405058 0.0038 MDMin: 78 13:10:36 -3537.405069 0.0045 MDMin: 79 13:10:41 -3537.405079 0.0045 MDMin: 80 13:10:47 -3537.405090 0.0037 MDMin: 81 13:10:53 -3537.405095 0.0033 MDMin: 82 13:10:58 -3537.405103 0.0035 MDMin: 83 13:11:04 -3537.405109 0.0038 MDMin: 84 13:11:10 -3537.405118 0.0039 MDMin: 85 13:11:15 -3537.405124 0.0037 MDMin: 86 13:11:21 -3537.405130 0.0035 MDMin: 87 13:11:26 -3537.405135 0.0035 MDMin: 88 13:11:32 -3537.405140 0.0036 MDMin: 89 13:11:37 -3537.405146 0.0035 MDMin: 90 13:11:43 -3537.405150 0.0034 MDMin: 91 13:11:49 -3537.405155 0.0011 MDMin: 92 13:11:54 -3537.405157 0.0035 MDMin: 93 13:12:00 -3537.405163 0.0034 MDMin: 94 13:12:06 -3537.405166 0.0029 MDMin: 95 13:12:11 -3537.405169 0.0030 MDMin: 96 13:12:16 -3537.405172 0.0034 MDMin: 97 13:12:22 -3537.405175 0.0035 MDMin: 98 13:12:28 -3537.405179 0.0012 MDMin: 99 13:12:33 -3537.405181 0.0035 MDMin: 100 13:12:39 -3537.405185 0.0036 MDMin: 101 13:12:45 -3537.405188 0.0013 MDMin: 102 13:12:50 -3537.405189 0.0035 MDMin: 103 13:12:56 -3537.405193 0.0035 MDMin: 104 13:13:01 -3537.405195 0.0031 MDMin: 105 13:13:07 -3537.405197 0.0030 MDMin: 106 13:13:13 -3537.405199 0.0009 Optimization terminated successfully. Current function value: 3537.398934 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1870245793406866 Migration Energy: 0.8099990088576305 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8115770097501809, 1.1885482370435057] [5, 0.810321736178139, 1.1875093425437626] [6, 0.8099990088576305, 1.1870245793406866] [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: [0.8115770097501809, 0.810321736178139] Fitting Results: (array([0.80900473, 0.16462604]), 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: [0.810321736178139, 0.8099990088576305] Fitting Results: (array([0.8095557 , 0.09575426]), 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: [0.8115770097501809, 0.810321736178139, 0.8099990088576305] Fitting Results: (array([0.80924705, 0.14711209]), array([1.64533668e-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: [1.1885482370435057, 1.1875093425437626] Fitting Results: (array([1.18641935, 0.13624846]), 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: [1.1875093425437626, 1.1870245793406866] Fitting Results: (array([1.1863587 , 0.14383084]), 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: [1.1885482370435057, 1.1875093425437626, 1.1870245793406866] Fitting Results: (array([1.18639268, 0.13817664]), array([1.99426743e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8095557020986907, 0.00030864971059496593] Vacancy Formation Energy: [1.186358695819978, 3.398053272785084e-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" 0.8095557020986907 "source-unit" "eV" "source-std-uncert-value" 0.00030864971059496593 } "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" 3.633761629462242 "source-unit" "angstrom" } "host-b" { "source-value" 3.633761629462242 "source-unit" "angstrom" } "host-c" { "source-value" 3.633761629462242 "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" 1.186358695819978 "source-unit" "eV" "source-std-uncert-value" 3.398053272785084e-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" 3.633761629462242 "source-unit" "angstrom" } "host-b" { "source-value" 3.633761629462242 "source-unit" "angstrom" } "host-c" { "source-value" 3.633761629462242 "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" -16.405079757243634 "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" 3.633761629462242 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.633761629462242 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.633761629462242 "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" ] } } ]