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: Mo SNAP_ZuoChenLi_2019quadratic_Mo__MO_692442138123_000 bcc [3.170121654868126] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:48:02 -2697.512442 1.3055 MDMin: 1 17:48:06 -2697.653797 0.8019 MDMin: 2 17:48:07 -2697.793738 0.2045 MDMin: 3 17:48:11 -2697.814591 0.1711 MDMin: 4 17:48:16 -2697.820569 0.0806 MDMin: 5 17:48:20 -2697.823767 0.0788 MDMin: 6 17:48:21 -2697.825874 0.0956 MDMin: 7 17:48:23 -2697.826749 0.0725 MDMin: 8 17:48:29 -2697.827589 0.0511 MDMin: 9 17:48:35 -2697.828324 0.0494 MDMin: 10 17:48:41 -2697.828857 0.0398 MDMin: 11 17:48:47 -2697.829280 0.0251 MDMin: 12 17:48:52 -2697.829696 0.0314 MDMin: 13 17:48:57 -2697.830063 0.0310 MDMin: 14 17:49:01 -2697.830320 0.0264 MDMin: 15 17:49:05 -2697.830526 0.0233 MDMin: 16 17:49:08 -2697.830738 0.0240 MDMin: 17 17:49:12 -2697.830927 0.0240 MDMin: 18 17:49:15 -2697.831059 0.0223 MDMin: 19 17:49:18 -2697.831169 0.0139 MDMin: 20 17:49:25 -2697.831290 0.0175 MDMin: 21 17:49:29 -2697.831398 0.0150 MDMin: 22 17:49:31 -2697.831467 0.0148 MDMin: 23 17:49:35 -2697.831526 0.0086 MDMin: 24 17:49:38 -2697.831595 0.0113 MDMin: 25 17:49:43 -2697.831657 0.0098 MDMin: 26 17:49:47 -2697.831693 0.0095 MDMin: 27 17:49:51 -2697.831723 0.0061 MDMin: 28 17:49:54 -2697.831762 0.0070 MDMin: 29 17:49:59 -2697.831798 0.0079 MDMin: 30 17:50:04 -2697.831817 0.0062 MDMin: 31 17:50:06 -2697.831832 0.0043 MDMin: 32 17:50:10 -2697.831853 0.0041 MDMin: 33 17:50:13 -2697.831875 0.0061 MDMin: 34 17:50:15 -2697.831885 0.0046 MDMin: 35 17:50:21 -2697.831892 0.0031 MDMin: 36 17:50:24 -2697.831903 0.0028 MDMin: 37 17:50:30 -2697.831918 0.0032 MDMin: 38 17:50:35 -2697.831928 0.0050 MDMin: 39 17:50:37 -2697.831930 0.0020 MDMin: 40 17:50:43 -2697.831936 0.0026 MDMin: 41 17:50:47 -2697.831940 0.0026 MDMin: 42 17:50:53 -2697.831942 0.0015 MDMin: 43 17:50:54 -2697.831945 0.0014 MDMin: 44 17:50:59 -2697.831950 0.0014 MDMin: 45 17:51:04 -2697.831953 0.0028 MDMin: 46 17:51:09 -2697.831954 0.0010 Optimization terminated successfully. Current function value: 2697.822581 Iterations: 16 Function evaluations: 32 Formation Energy: 2.7735711517420896 Migration Energy: 1.4817227532275865 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:51:47 -4672.526165 1.3097 MDMin: 1 17:51:52 -4672.668146 0.8038 MDMin: 2 17:51:59 -4672.808360 0.2044 MDMin: 3 17:52:05 -4672.830082 0.1703 MDMin: 4 17:52:08 -4672.835794 0.0818 MDMin: 5 17:52:14 -4672.838570 0.0744 MDMin: 6 17:52:21 -4672.840432 0.0837 MDMin: 7 17:52:28 -4672.841374 0.0796 MDMin: 8 17:52:35 -4672.842110 0.0507 MDMin: 9 17:52:41 -4672.842804 0.0439 MDMin: 10 17:52:48 -4672.843381 0.0408 MDMin: 11 17:52:55 -4672.843837 0.0291 MDMin: 12 17:53:01 -4672.844264 0.0289 MDMin: 13 17:53:09 -4672.844670 0.0278 MDMin: 14 17:53:14 -4672.844992 0.0284 MDMin: 15 17:53:21 -4672.845229 0.0231 MDMin: 16 17:53:26 -4672.845452 0.0198 MDMin: 17 17:53:31 -4672.845673 0.0191 MDMin: 18 17:53:33 -4672.845859 0.0192 MDMin: 19 17:53:38 -4672.846005 0.0128 MDMin: 20 17:53:40 -4672.846148 0.0132 MDMin: 21 17:53:46 -4672.846293 0.0129 MDMin: 22 17:53:50 -4672.846412 0.0138 MDMin: 23 17:53:56 -4672.846502 0.0089 MDMin: 24 17:54:03 -4672.846593 0.0090 MDMin: 25 17:54:08 -4672.846687 0.0094 MDMin: 26 17:54:15 -4672.846763 0.0106 MDMin: 27 17:54:20 -4672.846817 0.0064 MDMin: 28 17:54:27 -4672.846874 0.0064 MDMin: 29 17:54:35 -4672.846935 0.0068 MDMin: 30 17:54:40 -4672.846984 0.0083 MDMin: 31 17:54:44 -4672.847016 0.0047 MDMin: 32 17:54:47 -4672.847052 0.0046 MDMin: 33 17:54:53 -4672.847092 0.0053 MDMin: 34 17:54:57 -4672.847123 0.0066 MDMin: 35 17:55:03 -4672.847142 0.0036 MDMin: 36 17:55:08 -4672.847165 0.0033 MDMin: 37 17:55:15 -4672.847191 0.0043 MDMin: 38 17:55:20 -4672.847211 0.0054 MDMin: 39 17:55:23 -4672.847222 0.0027 MDMin: 40 17:55:25 -4672.847237 0.0025 MDMin: 41 17:55:29 -4672.847255 0.0034 MDMin: 42 17:55:34 -4672.847268 0.0046 MDMin: 43 17:55:39 -4672.847274 0.0021 MDMin: 44 17:55:44 -4672.847284 0.0019 MDMin: 45 17:55:48 -4672.847296 0.0026 MDMin: 46 17:55:53 -4672.847305 0.0041 MDMin: 47 17:55:55 -4672.847309 0.0015 MDMin: 48 17:55:58 -4672.847315 0.0014 MDMin: 49 17:56:01 -4672.847324 0.0015 MDMin: 50 17:56:06 -4672.847332 0.0038 MDMin: 51 17:56:12 -4672.847334 0.0011 MDMin: 52 17:56:15 -4672.847337 0.0010 MDMin: 53 17:56:21 -4672.847341 0.0010 Optimization terminated successfully. Current function value: 4672.837965 Iterations: 15 Function evaluations: 30 Formation Energy: 2.770370854594148 Migration Energy: 1.4822833023126805 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:56:56 -7428.863048 1.3109 MDMin: 1 17:57:01 -7429.005296 0.8042 MDMin: 2 17:57:08 -7429.145660 0.2046 MDMin: 3 17:57:15 -7429.167496 0.1702 MDMin: 4 17:57:23 -7429.173258 0.0822 MDMin: 5 17:57:31 -7429.175943 0.0732 MDMin: 6 17:57:38 -7429.177690 0.0810 MDMin: 7 17:57:44 -7429.178570 0.0777 MDMin: 8 17:57:51 -7429.179253 0.0493 MDMin: 9 17:57:59 -7429.179897 0.0431 MDMin: 10 17:58:06 -7429.180441 0.0412 MDMin: 11 17:58:12 -7429.180877 0.0297 MDMin: 12 17:58:18 -7429.181276 0.0286 MDMin: 13 17:58:23 -7429.181648 0.0271 MDMin: 14 17:58:31 -7429.181949 0.0262 MDMin: 15 17:58:35 -7429.182186 0.0224 MDMin: 16 17:58:39 -7429.182413 0.0204 MDMin: 17 17:58:47 -7429.182641 0.0202 MDMin: 18 17:58:50 -7429.182835 0.0223 MDMin: 19 17:58:55 -7429.182991 0.0152 MDMin: 20 17:59:00 -7429.183144 0.0170 MDMin: 21 17:59:08 -7429.183301 0.0143 MDMin: 22 17:59:14 -7429.183434 0.0186 MDMin: 23 17:59:19 -7429.183537 0.0110 MDMin: 24 17:59:24 -7429.183640 0.0134 MDMin: 25 17:59:28 -7429.183748 0.0112 MDMin: 26 17:59:32 -7429.183839 0.0154 MDMin: 27 17:59:35 -7429.183908 0.0086 MDMin: 28 17:59:39 -7429.183976 0.0105 MDMin: 29 17:59:42 -7429.184051 0.0087 MDMin: 30 17:59:46 -7429.184114 0.0129 MDMin: 31 17:59:49 -7429.184160 0.0068 MDMin: 32 17:59:53 -7429.184206 0.0082 MDMin: 33 17:59:56 -7429.184257 0.0069 MDMin: 34 17:59:59 -7429.184302 0.0108 MDMin: 35 18:00:02 -7429.184333 0.0059 MDMin: 36 18:00:04 -7429.184364 0.0065 MDMin: 37 18:00:07 -7429.184400 0.0059 MDMin: 38 18:00:12 -7429.184431 0.0090 MDMin: 39 18:00:15 -7429.184453 0.0052 MDMin: 40 18:00:17 -7429.184473 0.0050 MDMin: 41 18:00:20 -7429.184498 0.0049 MDMin: 42 18:00:22 -7429.184521 0.0074 MDMin: 43 18:00:25 -7429.184536 0.0047 MDMin: 44 18:00:27 -7429.184550 0.0039 MDMin: 45 18:00:30 -7429.184567 0.0039 MDMin: 46 18:00:32 -7429.184584 0.0060 MDMin: 47 18:00:34 -7429.184595 0.0043 MDMin: 48 18:00:37 -7429.184603 0.0029 MDMin: 49 18:00:40 -7429.184615 0.0030 MDMin: 50 18:00:43 -7429.184628 0.0079 MDMin: 51 18:00:45 -7429.184643 0.0051 MDMin: 52 18:00:48 -7429.184650 0.0040 MDMin: 53 18:00:51 -7429.184658 0.0065 MDMin: 54 18:00:53 -7429.184673 0.0032 MDMin: 55 18:00:57 -7429.184680 0.0068 MDMin: 56 18:00:59 -7429.184689 0.0050 MDMin: 57 18:01:02 -7429.184695 0.0059 MDMin: 58 18:01:06 -7429.184706 0.0031 MDMin: 59 18:01:09 -7429.184710 0.0068 MDMin: 60 18:01:10 -7429.184718 0.0048 MDMin: 61 18:01:12 -7429.184723 0.0032 MDMin: 62 18:01:14 -7429.184727 0.0066 MDMin: 63 18:01:16 -7429.184735 0.0040 MDMin: 64 18:01:18 -7429.184739 0.0028 MDMin: 65 18:01:20 -7429.184741 0.0064 MDMin: 66 18:01:21 -7429.184748 0.0041 MDMin: 67 18:01:23 -7429.184752 0.0060 MDMin: 68 18:01:25 -7429.184758 0.0040 MDMin: 69 18:01:27 -7429.184760 0.0060 MDMin: 70 18:01:29 -7429.184765 0.0040 MDMin: 71 18:01:31 -7429.184768 0.0060 MDMin: 72 18:01:33 -7429.184773 0.0040 MDMin: 73 18:01:35 -7429.184775 0.0060 MDMin: 74 18:01:37 -7429.184780 0.0041 MDMin: 75 18:01:39 -7429.184783 0.0060 MDMin: 76 18:01:41 -7429.184788 0.0040 MDMin: 77 18:01:43 -7429.184789 0.0061 MDMin: 78 18:01:45 -7429.184793 0.0042 MDMin: 79 18:01:47 -7429.184796 0.0021 MDMin: 80 18:01:49 -7429.184795 0.0071 MDMin: 81 18:01:51 -7429.184800 0.0048 MDMin: 82 18:01:52 -7429.184803 0.0025 MDMin: 83 18:01:54 -7429.184804 0.0071 MDMin: 84 18:01:56 -7429.184808 0.0047 MDMin: 85 18:01:58 -7429.184811 0.0023 MDMin: 86 18:02:00 -7429.184810 0.0072 MDMin: 87 18:02:01 -7429.184814 0.0048 MDMin: 88 18:02:03 -7429.184818 0.0022 MDMin: 89 18:02:05 -7429.184817 0.0073 MDMin: 90 18:02:07 -7429.184821 0.0049 MDMin: 91 18:02:08 -7429.184824 0.0022 MDMin: 92 18:02:10 -7429.184823 0.0074 MDMin: 93 18:02:12 -7429.184827 0.0051 MDMin: 94 18:02:14 -7429.184830 0.0023 MDMin: 95 18:02:15 -7429.184829 0.0075 MDMin: 96 18:02:17 -7429.184832 0.0053 MDMin: 97 18:02:19 -7429.184836 0.0023 MDMin: 98 18:02:20 -7429.184835 0.0077 MDMin: 99 18:02:22 -7429.184839 0.0054 MDMin: 100 18:02:24 -7429.184842 0.0022 MDMin: 101 18:02:26 -7429.184840 0.0078 MDMin: 102 18:02:27 -7429.184844 0.0056 MDMin: 103 18:02:29 -7429.184847 0.0023 MDMin: 104 18:02:31 -7429.184846 0.0011 MDMin: 105 18:02:33 -7429.184844 0.0081 MDMin: 106 18:02:34 -7429.184849 0.0048 MDMin: 107 18:02:36 -7429.184851 0.0020 MDMin: 108 18:02:38 -7429.184850 0.0008 Optimization terminated successfully. Current function value: 7429.175443 Iterations: 16 Function evaluations: 32 Formation Energy: 2.7688886008845657 Migration Energy: 1.4827551428534207 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.4817227532275865, 2.7735711517420896] [6, 1.4822833023126805, 2.770370854594148] [7, 1.4827551428534207, 2.7688886008845657] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.4817227532275865, 1.4822833023126805] Fitting Results: (array([ 1.48305329, -0.16631676]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.4822833023126805, 1.4827551428534207] Fitting Results: (array([ 1.48355764, -0.27525765]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.4817227532275865, 1.4822833023126805, 1.4827551428534207] Fitting Results: (array([ 1.48327939, -0.19793838]), array([9.8663972e-09]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.7735711517420896, 2.770370854594148] Fitting Results: (array([2.76597484, 0.94953871]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.770370854594148, 2.7688886008845657] Fitting Results: (array([2.7663676 , 0.86470246]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.7735711517420896, 2.770370854594148, 2.7688886008845657] Fitting Results: (array([2.76615092, 0.92491381]), array([5.98328484e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.4835576433006643, 0.0002782544193908887] Vacancy Formation Energy: [2.76636760244937, 0.0002166868780100195] 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" 1.4835576433006643 "source-unit" "eV" "source-std-uncert-value" 0.0002782544193908887 } "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" [ "bcc" ] } "host-a" { "source-value" 3.170121654868126 "source-unit" "angstrom" } "host-b" { "source-value" 3.170121654868126 "source-unit" "angstrom" } "host-c" { "source-value" 3.170121654868126 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } } { "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" 2.76636760244937 "source-unit" "eV" "source-std-uncert-value" 0.0002166868780100195 } "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" [ "bcc" ] } "host-a" { "source-value" 3.170121654868126 "source-unit" "angstrom" } "host-b" { "source-value" 3.170121654868126 "source-unit" "angstrom" } "host-c" { "source-value" 3.170121654868126 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" -21.70343675011285 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.170121654868126 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.170121654868126 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.170121654868126 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mo" ] } } ]