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 EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ni__MO_108408461881_001 fcc [3.491938583552837] 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 16:11:34 -1128.899609 3.1835 MDMin: 1 16:11:34 -1129.521098 1.6009 MDMin: 2 16:11:34 -1129.812424 0.7126 MDMin: 3 16:11:34 -1129.885313 0.3023 MDMin: 4 16:11:34 -1129.924231 0.3621 MDMin: 5 16:11:34 -1129.944646 0.1025 MDMin: 6 16:11:34 -1129.959022 0.0729 MDMin: 7 16:11:34 -1129.971543 0.1107 MDMin: 8 16:11:34 -1129.976035 0.2377 MDMin: 9 16:11:35 -1129.978512 0.0988 MDMin: 10 16:11:35 -1129.981168 0.1179 MDMin: 11 16:11:35 -1129.982470 0.0358 MDMin: 12 16:11:35 -1129.984539 0.0439 MDMin: 13 16:11:35 -1129.986655 0.0788 MDMin: 14 16:11:35 -1129.987824 0.0847 MDMin: 15 16:11:35 -1129.988355 0.0383 MDMin: 16 16:11:35 -1129.989247 0.0424 MDMin: 17 16:11:35 -1129.990126 0.0725 MDMin: 18 16:11:36 -1129.990562 0.0471 MDMin: 19 16:11:36 -1129.990870 0.0184 MDMin: 20 16:11:36 -1129.991371 0.0238 MDMin: 21 16:11:36 -1129.991934 0.0510 MDMin: 22 16:11:36 -1129.992229 0.0571 MDMin: 23 16:11:36 -1129.992371 0.0138 MDMin: 24 16:11:36 -1129.992662 0.0220 MDMin: 25 16:11:36 -1129.993005 0.0443 MDMin: 26 16:11:36 -1129.993175 0.0467 MDMin: 27 16:11:36 -1129.993245 0.0101 MDMin: 28 16:11:37 -1129.993435 0.0099 MDMin: 29 16:11:37 -1129.993685 0.0264 MDMin: 30 16:11:37 -1129.993845 0.0574 MDMin: 31 16:11:37 -1129.993880 0.0092 MDMin: 32 16:11:37 -1129.993995 0.0198 MDMin: 33 16:11:37 -1129.994081 0.0310 MDMin: 34 16:11:37 -1129.994114 0.0060 MDMin: 35 16:11:37 -1129.994167 0.0065 MDMin: 36 16:11:37 -1129.994239 0.0118 MDMin: 37 16:11:37 -1129.994288 0.0186 MDMin: 38 16:11:38 -1129.994306 0.0046 MDMin: 39 16:11:38 -1129.994344 0.0046 MDMin: 40 16:11:38 -1129.994400 0.0059 MDMin: 41 16:11:38 -1129.994448 0.0164 MDMin: 42 16:11:38 -1129.994458 0.0033 MDMin: 43 16:11:38 -1129.994473 0.0033 MDMin: 44 16:11:38 -1129.994498 0.0039 MDMin: 45 16:11:38 -1129.994522 0.0084 MDMin: 46 16:11:38 -1129.994531 0.0042 MDMin: 47 16:11:39 -1129.994537 0.0024 MDMin: 48 16:11:39 -1129.994550 0.0022 MDMin: 49 16:11:39 -1129.994570 0.0021 MDMin: 50 16:11:39 -1129.994591 0.0051 MDMin: 51 16:11:39 -1129.994597 0.0038 MDMin: 52 16:11:39 -1129.994599 0.0016 MDMin: 53 16:11:39 -1129.994607 0.0018 MDMin: 54 16:11:39 -1129.994615 0.0029 MDMin: 55 16:11:39 -1129.994619 0.0017 MDMin: 56 16:11:39 -1129.994622 0.0012 MDMin: 57 16:11:39 -1129.994628 0.0013 MDMin: 58 16:11:40 -1129.994636 0.0019 MDMin: 59 16:11:40 -1129.994640 0.0019 MDMin: 60 16:11:40 -1129.994642 0.0011 MDMin: 61 16:11:40 -1129.994647 0.0011 MDMin: 62 16:11:40 -1129.994655 0.0011 MDMin: 63 16:11:40 -1129.994662 0.0023 MDMin: 64 16:11:40 -1129.994664 0.0009 Optimization terminated successfully. Current function value: 1129.988725 Iterations: 15 Function evaluations: 30 Formation Energy: 1.894558622308523 Migration Energy: 1.179622633823783 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:11:41 -2213.084681 3.1844 MDMin: 1 16:11:41 -2213.706475 1.6008 MDMin: 2 16:11:41 -2213.997819 0.7131 MDMin: 3 16:11:41 -2214.070750 0.3024 MDMin: 4 16:11:42 -2214.109605 0.3624 MDMin: 5 16:11:42 -2214.130019 0.1029 MDMin: 6 16:11:42 -2214.144327 0.0726 MDMin: 7 16:11:42 -2214.156423 0.1126 MDMin: 8 16:11:42 -2214.160522 0.2313 MDMin: 9 16:11:42 -2214.162696 0.0953 MDMin: 10 16:11:42 -2214.165178 0.1142 MDMin: 11 16:11:43 -2214.166337 0.0352 MDMin: 12 16:11:43 -2214.168301 0.0430 MDMin: 13 16:11:43 -2214.170340 0.0712 MDMin: 14 16:11:43 -2214.171560 0.0793 MDMin: 15 16:11:43 -2214.172165 0.0411 MDMin: 16 16:11:44 -2214.173091 0.0462 MDMin: 17 16:11:44 -2214.174035 0.0776 MDMin: 18 16:11:44 -2214.174568 0.0519 MDMin: 19 16:11:45 -2214.174957 0.0224 MDMin: 20 16:11:45 -2214.175557 0.0285 MDMin: 21 16:11:45 -2214.176244 0.0583 MDMin: 22 16:11:46 -2214.176659 0.0629 MDMin: 23 16:11:46 -2214.176887 0.0268 MDMin: 24 16:11:46 -2214.177264 0.0384 MDMin: 25 16:11:47 -2214.177696 0.0643 MDMin: 26 16:11:47 -2214.177949 0.0580 MDMin: 27 16:11:47 -2214.178106 0.0141 MDMin: 28 16:11:47 -2214.178393 0.0183 MDMin: 29 16:11:47 -2214.178767 0.0381 MDMin: 30 16:11:47 -2214.179005 0.0519 MDMin: 31 16:11:47 -2214.179097 0.0099 MDMin: 32 16:11:48 -2214.179316 0.0091 MDMin: 33 16:11:48 -2214.179639 0.0094 MDMin: 34 16:11:48 -2214.179994 0.0196 MDMin: 35 16:11:48 -2214.180115 0.0227 MDMin: 36 16:11:48 -2214.180154 0.0083 MDMin: 37 16:11:48 -2214.180289 0.0107 MDMin: 38 16:11:48 -2214.180384 0.0123 MDMin: 39 16:11:49 -2214.180433 0.0065 MDMin: 40 16:11:49 -2214.180514 0.0062 MDMin: 41 16:11:50 -2214.180622 0.0081 MDMin: 42 16:11:50 -2214.180698 0.0109 MDMin: 43 16:11:50 -2214.180729 0.0052 MDMin: 44 16:11:51 -2214.180790 0.0048 MDMin: 45 16:11:51 -2214.180880 0.0064 MDMin: 46 16:11:51 -2214.180957 0.0143 MDMin: 47 16:11:52 -2214.180978 0.0043 MDMin: 48 16:11:52 -2214.181011 0.0038 MDMin: 49 16:11:52 -2214.181063 0.0051 MDMin: 50 16:11:53 -2214.181112 0.0095 MDMin: 51 16:11:53 -2214.181129 0.0045 MDMin: 52 16:11:54 -2214.181147 0.0032 MDMin: 53 16:11:54 -2214.181177 0.0035 MDMin: 54 16:11:54 -2214.181214 0.0060 MDMin: 55 16:11:55 -2214.181235 0.0082 MDMin: 56 16:11:55 -2214.181243 0.0029 MDMin: 57 16:11:56 -2214.181265 0.0025 MDMin: 58 16:11:56 -2214.181295 0.0040 MDMin: 59 16:11:57 -2214.181318 0.0076 MDMin: 60 16:11:57 -2214.181323 0.0022 MDMin: 61 16:11:58 -2214.181339 0.0022 MDMin: 62 16:11:58 -2214.181360 0.0033 MDMin: 63 16:11:59 -2214.181373 0.0061 MDMin: 64 16:11:59 -2214.181377 0.0019 MDMin: 65 16:11:59 -2214.181389 0.0019 MDMin: 66 16:12:00 -2214.181400 0.0040 MDMin: 67 16:12:00 -2214.181406 0.0017 MDMin: 68 16:12:00 -2214.181411 0.0017 MDMin: 69 16:12:01 -2214.181420 0.0014 MDMin: 70 16:12:01 -2214.181430 0.0030 MDMin: 71 16:12:01 -2214.181435 0.0021 MDMin: 72 16:12:02 -2214.181438 0.0014 MDMin: 73 16:12:03 -2214.181445 0.0012 MDMin: 74 16:12:03 -2214.181455 0.0017 MDMin: 75 16:12:04 -2214.181464 0.0038 MDMin: 76 16:12:04 -2214.181466 0.0011 MDMin: 77 16:12:05 -2214.181471 0.0011 MDMin: 78 16:12:06 -2214.181479 0.0012 MDMin: 79 16:12:07 -2214.181488 0.0033 MDMin: 80 16:12:07 -2214.181490 0.0013 MDMin: 81 16:12:09 -2214.181492 0.0009 Optimization terminated successfully. Current function value: 2214.175492 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8944671244207711 Migration Energy: 1.178629556773103 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:12:12 -3830.476452 3.1844 MDMin: 1 16:12:14 -3831.098252 1.6008 MDMin: 2 16:12:15 -3831.389592 0.7131 MDMin: 3 16:12:17 -3831.462517 0.3024 MDMin: 4 16:12:18 -3831.501353 0.3624 MDMin: 5 16:12:19 -3831.521748 0.1030 MDMin: 6 16:12:20 -3831.536039 0.0726 MDMin: 7 16:12:21 -3831.548118 0.1127 MDMin: 8 16:12:22 -3831.552155 0.2308 MDMin: 9 16:12:24 -3831.554322 0.0951 MDMin: 10 16:12:25 -3831.556738 0.1142 MDMin: 11 16:12:27 -3831.557835 0.0368 MDMin: 12 16:12:29 -3831.559709 0.0438 MDMin: 13 16:12:31 -3831.561573 0.0650 MDMin: 14 16:12:33 -3831.562684 0.0632 MDMin: 15 16:12:35 -3831.563299 0.0394 MDMin: 16 16:12:36 -3831.564167 0.0438 MDMin: 17 16:12:38 -3831.565050 0.0714 MDMin: 18 16:12:39 -3831.565565 0.0488 MDMin: 19 16:12:40 -3831.565946 0.0237 MDMin: 20 16:12:41 -3831.566513 0.0290 MDMin: 21 16:12:42 -3831.567155 0.0562 MDMin: 22 16:12:44 -3831.567561 0.0623 MDMin: 23 16:12:45 -3831.567802 0.0298 MDMin: 24 16:12:46 -3831.568167 0.0406 MDMin: 25 16:12:48 -3831.568582 0.0620 MDMin: 26 16:12:50 -3831.568847 0.0562 MDMin: 27 16:12:51 -3831.569028 0.0184 MDMin: 28 16:12:52 -3831.569319 0.0236 MDMin: 29 16:12:53 -3831.569680 0.0417 MDMin: 30 16:12:54 -3831.569916 0.0460 MDMin: 31 16:12:55 -3831.570042 0.0109 MDMin: 32 16:12:56 -3831.570275 0.0121 MDMin: 33 16:12:58 -3831.570598 0.0288 MDMin: 34 16:12:58 -3831.570834 0.0484 MDMin: 35 16:12:59 -3831.570919 0.0084 MDMin: 36 16:13:00 -3831.571100 0.0077 MDMin: 37 16:13:01 -3831.571369 0.0127 MDMin: 38 16:13:02 -3831.571627 0.0374 MDMin: 39 16:13:03 -3831.571702 0.0115 MDMin: 40 16:13:03 -3831.571767 0.0064 MDMin: 41 16:13:04 -3831.571905 0.0065 MDMin: 42 16:13:05 -3831.572100 0.0090 MDMin: 43 16:13:06 -3831.572264 0.0249 MDMin: 44 16:13:07 -3831.572307 0.0052 MDMin: 45 16:13:08 -3831.572387 0.0053 MDMin: 46 16:13:10 -3831.572511 0.0051 MDMin: 47 16:13:10 -3831.572631 0.0136 MDMin: 48 16:13:11 -3831.572671 0.0049 MDMin: 49 16:13:12 -3831.572707 0.0045 MDMin: 50 16:13:13 -3831.572777 0.0042 MDMin: 51 16:13:14 -3831.572875 0.0054 MDMin: 52 16:13:15 -3831.572947 0.0112 MDMin: 53 16:13:17 -3831.572967 0.0036 MDMin: 54 16:13:18 -3831.573020 0.0036 MDMin: 55 16:13:19 -3831.573099 0.0034 MDMin: 56 16:13:20 -3831.573193 0.0078 MDMin: 57 16:13:21 -3831.573239 0.0164 MDMin: 58 16:13:22 -3831.573249 0.0040 MDMin: 59 16:13:23 -3831.573290 0.0083 MDMin: 60 16:13:25 -3831.573308 0.0039 MDMin: 61 16:13:26 -3831.573324 0.0029 MDMin: 62 16:13:27 -3831.573353 0.0027 MDMin: 63 16:13:28 -3831.573388 0.0052 MDMin: 64 16:13:29 -3831.573408 0.0057 MDMin: 65 16:13:30 -3831.573418 0.0024 MDMin: 66 16:13:32 -3831.573440 0.0023 MDMin: 67 16:13:33 -3831.573475 0.0023 MDMin: 68 16:13:35 -3831.573516 0.0029 MDMin: 69 16:13:36 -3831.573536 0.0054 MDMin: 70 16:13:37 -3831.573541 0.0022 MDMin: 71 16:13:38 -3831.573559 0.0028 MDMin: 72 16:13:39 -3831.573569 0.0021 MDMin: 73 16:13:40 -3831.573576 0.0018 MDMin: 74 16:13:41 -3831.573589 0.0018 MDMin: 75 16:13:42 -3831.573606 0.0019 MDMin: 76 16:13:43 -3831.573618 0.0026 MDMin: 77 16:13:45 -3831.573622 0.0016 MDMin: 78 16:13:47 -3831.573633 0.0015 MDMin: 79 16:13:47 -3831.573650 0.0015 MDMin: 80 16:13:49 -3831.573672 0.0014 MDMin: 81 16:13:50 -3831.573694 0.0034 MDMin: 82 16:13:52 -3831.573698 0.0013 MDMin: 83 16:13:53 -3831.573701 0.0012 MDMin: 84 16:13:54 -3831.573707 0.0012 MDMin: 85 16:13:56 -3831.573717 0.0012 MDMin: 86 16:13:58 -3831.573725 0.0021 MDMin: 87 16:13:59 -3831.573728 0.0011 MDMin: 88 16:14:00 -3831.573734 0.0010 MDMin: 89 16:14:01 -3831.573742 0.0010 MDMin: 90 16:14:02 -3831.573752 0.0017 MDMin: 91 16:14:04 -3831.573755 0.0010 MDMin: 92 16:14:05 -3831.573756 0.0009 Optimization terminated successfully. Current function value: 3831.567710 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8944493928329393 Migration Energy: 1.1781858523218034 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.179622633823783, 1.894558622308523] [5, 1.178629556773103, 1.8944671244207711] [6, 1.1781858523218034, 1.8944493928329393] [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: [1.179622633823783, 1.178629556773103] Fitting Results: (array([1.17758764, 0.13023961]), 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: [1.178629556773103, 1.1781858523218034] Fitting Results: (array([1.17757637, 0.13164857]), 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: [1.179622633823783, 1.178629556773103, 1.1781858523218034] Fitting Results: (array([1.17758268, 0.13059791]), array([6.88604128e-12]), 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: [1.894558622308523, 1.8944671244207711] Fitting Results: (array([1.89437113, 0.01199972]), 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: [1.8944671244207711, 1.8944493928329393] Fitting Results: (array([1.89442504, 0.00526102]), 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: [1.894558622308523, 1.8944671244207711, 1.8944493928329393] Fitting Results: (array([1.89439484, 0.01028608]), array([1.57516006e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.1775763681854028, 6.314272137375454e-06] Vacancy Formation Energy: [1.8944250362562474, 3.019957494454495e-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" 1.1775763681854028 "source-unit" "eV" "source-std-uncert-value" 6.314272137375454e-06 } "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" 3.491938583552837 "source-unit" "angstrom" } "host-b" { "source-value" 3.491938583552837 "source-unit" "angstrom" } "host-c" { "source-value" 3.491938583552837 "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" 1.8944250362562474 "source-unit" "eV" "source-std-uncert-value" 3.019957494454495e-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" 3.491938583552837 "source-unit" "angstrom" } "host-b" { "source-value" 3.491938583552837 "source-unit" "angstrom" } "host-c" { "source-value" 3.491938583552837 "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" -17.77353578267453 "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" 3.491938583552837 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.491938583552837 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.491938583552837 "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" ] } } ]