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: V bcc EAM_Dynamo_Olsson_2009_V__MO_944449444863_000 [3.029959537088871] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.14979769 0. 0. ] [ 0. 15.14979769 0. ] [ 0. 0. 15.14979769]] Unrelaxed Cell Vector: [15.149797685444355, 0.0, 15.149797685444355, 0.0, 0.0, 15.149797685444355] Unrelaxed Cell Energy: -1327.500047003495 Energy of Unrelaxed Cell With Vacancy: -1327.500047003495 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:08 -1320.024759* 0.2414 FIRE: 1 19:10:08 -1320.031749* 0.2316 FIRE: 2 19:10:08 -1320.044669* 0.2125 FIRE: 3 19:10:08 -1320.061597* 0.1854 FIRE: 4 19:10:08 -1320.080092* 0.1519 FIRE: 5 19:10:08 -1320.097616* 0.1137 FIRE: 6 19:10:08 -1320.111943* 0.0727 FIRE: 7 19:10:08 -1320.121488* 0.0308 FIRE: 8 19:10:08 -1320.125645* 0.0209 FIRE: 9 19:10:08 -1320.123245* 0.0527 FIRE: 10 19:10:08 -1320.123375* 0.0520 FIRE: 11 19:10:08 -1320.123624* 0.0505 FIRE: 12 19:10:08 -1320.123978* 0.0484 FIRE: 13 19:10:08 -1320.124412* 0.0455 FIRE: 14 19:10:08 -1320.124899* 0.0420 FIRE: 15 19:10:08 -1320.125408* 0.0378 FIRE: 16 19:10:08 -1320.125909* 0.0331 FIRE: 17 19:10:08 -1320.126416* 0.0273 FIRE: 18 19:10:08 -1320.126882* 0.0202 FIRE: 19 19:10:08 -1320.127243* 0.0119 FIRE: 20 19:10:08 -1320.127428* 0.0044 FIRE: 21 19:10:08 -1320.127395* 0.0073 FIRE: 22 19:10:08 -1320.127398* 0.0073 FIRE: 23 19:10:08 -1320.127405* 0.0071 FIRE: 24 19:10:08 -1320.127414* 0.0068 FIRE: 25 19:10:08 -1320.127425* 0.0065 FIRE: 26 19:10:08 -1320.127438* 0.0061 FIRE: 27 19:10:08 -1320.127452* 0.0056 FIRE: 28 19:10:08 -1320.127466* 0.0051 FIRE: 29 19:10:08 -1320.127481* 0.0044 FIRE: 30 19:10:08 -1320.127495* 0.0036 FIRE: 31 19:10:08 -1320.127507* 0.0026 FIRE: 32 19:10:08 -1320.127516* 0.0015 FIRE: 33 19:10:08 -1320.127519* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.060836 Iterations: 382 Function evaluations: 683 Current VFE: 2.060836093040507 Energy of Supercell: -1327.500047003495 Unrelaxed Cell Volume: 3477.1265696325163 Current Relaxed Cell Volume: 3473.650265890966 Current Relaxation Volume: 3.4763037415505096 Current Cell: [[1.51447478e+01 0.00000000e+00 0.00000000e+00] [3.30579730e-05 1.51447469e+01 0.00000000e+00] [5.23922651e-05 6.96038809e-05 1.51447471e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:14 -1320.129211* 0.0038 FIRE: 1 19:10:14 -1320.129212* 0.0035 FIRE: 2 19:10:14 -1320.129215* 0.0029 FIRE: 3 19:10:14 -1320.129218* 0.0022 FIRE: 4 19:10:14 -1320.129220* 0.0012 FIRE: 5 19:10:14 -1320.129221* 0.0006 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.060826 Iterations: 403 Function evaluations: 709 Current VFE: 2.0608256821556097 Energy of Supercell: -1327.500047003495 Unrelaxed Cell Volume: 3477.1265696325163 Current Relaxed Cell Volume: 3473.637037550127 Current Relaxation Volume: 3.48953208238936 Current Cell: [[ 1.51447278e+01 0.00000000e+00 0.00000000e+00] [ 4.25207577e-07 1.51447281e+01 0.00000000e+00] [-1.54874701e-06 -8.02138605e-07 1.51447282e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:20 -1320.129221* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.060826 Iterations: 113 Function evaluations: 277 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:24 -1320.129221* 0.0006 FIRE: 1 19:10:24 -1320.129221* 0.0006 FIRE: 2 19:10:24 -1320.129221* 0.0005 FIRE: 3 19:10:24 -1320.129222* 0.0004 FIRE: 4 19:10:24 -1320.129222* 0.0004 FIRE: 5 19:10:24 -1320.129222* 0.0004 FIRE: 6 19:10:24 -1320.129222* 0.0003 FIRE: 7 19:10:24 -1320.129222* 0.0002 FIRE: 8 19:10:24 -1320.129222* 0.0001 FIRE: 9 19:10:24 -1320.129222* 0.0001 FIRE: 10 19:10:24 -1320.129222* 0.0001 FIRE: 11 19:10:24 -1320.129222* 0.0001 FIRE: 12 19:10:24 -1320.129222* 0.0001 FIRE: 13 19:10:24 -1320.129222* 0.0001 FIRE: 14 19:10:24 -1320.129222* 0.0001 FIRE: 15 19:10:24 -1320.129222* 0.0000 FIRE: 16 19:10:24 -1320.129222* 0.0000 FIRE: 17 19:10:24 -1320.129222* 0.0000 FIRE: 18 19:10:24 -1320.129222* 0.0001 FIRE: 19 19:10:24 -1320.129222* 0.0001 FIRE: 20 19:10:24 -1320.129222* 0.0000 Optimization terminated successfully. Current function value: 2.060825 Iterations: 176 Function evaluations: 422 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.060824558404647 Vacancy Formation Energy (unrelaxed): 2.1652876948048743 Unrelaxed Cell Volume: 3477.1265696325163 Relaxed Cell Volume: 3473.637037550127 Relaxation Volume: 3.48953208238936 Relaxed Cell Vector: [15.144723589329708, 4.203452569356179e-07, 15.144723880268392, -1.5831998055944183e-06, -8.239471792402674e-07, 15.144723945468302] Unrelaxed Cell Vector: [15.149797685444355, 0.0, 15.149797685444355, 0.0, 0.0, 15.149797685444355] Relaxed Cell: [[ 1.51447236e+01 0.00000000e+00 0.00000000e+00] [ 4.20345257e-07 1.51447239e+01 0.00000000e+00] [-1.58319981e-06 -8.23947179e-07 1.51447239e+01]] Unrelaxed Cell: [[15.14979769 0. 0. ] [ 0. 15.14979769 0. ] [ 0. 0. 15.14979769]] Supercell Size: 6 Unrelaxed Cell: [[18.17975722 0. 0. ] [ 0. 18.17975722 0. ] [ 0. 0. 18.17975722]] Unrelaxed Cell Vector: [18.179757222533226, 0.0, 18.179757222533226, 0.0, 0.0, 18.179757222533226] Unrelaxed Cell Energy: -2293.920081221993 Energy of Unrelaxed Cell With Vacancy: -2293.920081221993 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:32 -2286.444793* 0.2414 FIRE: 1 19:10:32 -2286.451783* 0.2316 FIRE: 2 19:10:32 -2286.464704* 0.2125 FIRE: 3 19:10:33 -2286.481632* 0.1854 FIRE: 4 19:10:33 -2286.500131* 0.1519 FIRE: 5 19:10:33 -2286.517666* 0.1137 FIRE: 6 19:10:33 -2286.532026* 0.0727 FIRE: 7 19:10:33 -2286.541653* 0.0312 FIRE: 8 19:10:33 -2286.546009* 0.0248 FIRE: 9 19:10:33 -2286.543974* 0.0524 FIRE: 10 19:10:33 -2286.544108* 0.0517 FIRE: 11 19:10:33 -2286.544366* 0.0502 FIRE: 12 19:10:33 -2286.544731* 0.0480 FIRE: 13 19:10:33 -2286.545179* 0.0451 FIRE: 14 19:10:33 -2286.545680* 0.0416 FIRE: 15 19:10:33 -2286.546202* 0.0374 FIRE: 16 19:10:33 -2286.546714* 0.0326 FIRE: 17 19:10:33 -2286.547231* 0.0267 FIRE: 18 19:10:33 -2286.547705* 0.0196 FIRE: 19 19:10:33 -2286.548070* 0.0112 FIRE: 20 19:10:33 -2286.548261* 0.0051 FIRE: 21 19:10:33 -2286.548236* 0.0080 FIRE: 22 19:10:33 -2286.548240* 0.0079 FIRE: 23 19:10:33 -2286.548247* 0.0077 FIRE: 24 19:10:33 -2286.548258* 0.0074 FIRE: 25 19:10:33 -2286.548271* 0.0071 FIRE: 26 19:10:33 -2286.548285* 0.0067 FIRE: 27 19:10:33 -2286.548301* 0.0062 FIRE: 28 19:10:33 -2286.548317* 0.0056 FIRE: 29 19:10:33 -2286.548334* 0.0049 FIRE: 30 19:10:33 -2286.548350* 0.0040 FIRE: 31 19:10:33 -2286.548364* 0.0029 FIRE: 32 19:10:33 -2286.548374* 0.0017 FIRE: 33 19:10:33 -2286.548377* 0.0011 FIRE: 34 19:10:33 -2286.548377* 0.0011 FIRE: 35 19:10:33 -2286.548377* 0.0010 FIRE: 36 19:10:33 -2286.548378* 0.0010 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.060729 Iterations: 257 Function evaluations: 504 Current VFE: 2.060728673491667 Energy of Supercell: -2293.920081221993 Unrelaxed Cell Volume: 6008.474712324994 Current Relaxed Cell Volume: 6005.010860987151 Current Relaxation Volume: 3.463851337842243 Current Cell: [[ 1.81762629e+01 0.00000000e+00 0.00000000e+00] [-4.60934771e-05 1.81762629e+01 0.00000000e+00] [ 1.20089454e-05 -6.81261938e-05 1.81762633e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:44 -2286.549352* 0.0027 FIRE: 1 19:10:44 -2286.549353* 0.0025 FIRE: 2 19:10:44 -2286.549355* 0.0020 FIRE: 3 19:10:44 -2286.549356* 0.0015 FIRE: 4 19:10:44 -2286.549358* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.060723 Iterations: 243 Function evaluations: 481 Current VFE: 2.060723187606527 Energy of Supercell: -2293.920081221993 Unrelaxed Cell Volume: 6008.474712324994 Current Relaxed Cell Volume: 6005.0045653358075 Current Relaxation Volume: 3.470146989186105 Current Cell: [[ 1.81762561e+01 0.00000000e+00 0.00000000e+00] [-1.69620579e-06 1.81762571e+01 0.00000000e+00] [ 1.95749928e-05 -1.20851883e-06 1.81762569e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:54 -2286.549358* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.060723 Iterations: 182 Function evaluations: 379 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:59 -2286.549358* 0.0008 FIRE: 1 19:10:59 -2286.549358* 0.0008 FIRE: 2 19:10:59 -2286.549358* 0.0007 FIRE: 3 19:10:59 -2286.549359* 0.0006 FIRE: 4 19:10:59 -2286.549359* 0.0004 FIRE: 5 19:10:59 -2286.549359* 0.0003 FIRE: 6 19:10:59 -2286.549360* 0.0002 FIRE: 7 19:10:59 -2286.549360* 0.0001 FIRE: 8 19:10:59 -2286.549360* 0.0001 FIRE: 9 19:10:59 -2286.549360* 0.0002 FIRE: 10 19:10:59 -2286.549360* 0.0002 FIRE: 11 19:10:59 -2286.549360* 0.0002 FIRE: 12 19:10:59 -2286.549360* 0.0002 FIRE: 13 19:10:59 -2286.549360* 0.0002 FIRE: 14 19:10:59 -2286.549360* 0.0001 FIRE: 15 19:10:59 -2286.549360* 0.0001 FIRE: 16 19:10:59 -2286.549360* 0.0001 FIRE: 17 19:10:59 -2286.549360* 0.0000 FIRE: 18 19:10:59 -2286.549360* 0.0000 FIRE: 19 19:10:59 -2286.549360* 0.0000 FIRE: 20 19:10:59 -2286.549360* 0.0000 Optimization terminated successfully. Current function value: 2.060721 Iterations: 240 Function evaluations: 510 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.0607209887721183 Vacancy Formation Energy (unrelaxed): 2.165287694802373 Unrelaxed Cell Volume: 6008.474712324994 Relaxed Cell Volume: 6005.0045653358075 Relaxation Volume: 3.470146989186105 Relaxed Cell Vector: [18.176252462720363, -2.1601302085828647e-06, 18.17625097918829, -7.237500742016141e-09, -1.4868962448167117e-06, 18.176251326896463] Unrelaxed Cell Vector: [18.179757222533226, 0.0, 18.179757222533226, 0.0, 0.0, 18.179757222533226] Relaxed Cell: [[ 1.81762525e+01 0.00000000e+00 0.00000000e+00] [-2.16013021e-06 1.81762510e+01 0.00000000e+00] [-7.23750074e-09 -1.48689624e-06 1.81762513e+01]] Unrelaxed Cell: [[18.17975722 0. 0. ] [ 0. 18.17975722 0. ] [ 0. 0. 18.17975722]] Supercell Size: 7 Unrelaxed Cell: [[21.20971676 0. 0. ] [ 0. 21.20971676 0. ] [ 0. 0. 21.20971676]] Unrelaxed Cell Vector: [21.209716759622097, 0.0, 21.209716759622097, 0.0, 0.0, 21.209716759622097] Unrelaxed Cell Energy: -3642.660128977418 Energy of Unrelaxed Cell With Vacancy: -3642.660128977418 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:11 -3635.184841* 0.2414 FIRE: 1 19:11:11 -3635.191831* 0.2316 FIRE: 2 19:11:11 -3635.204751* 0.2125 FIRE: 3 19:11:11 -3635.221680* 0.1854 FIRE: 4 19:11:11 -3635.240179* 0.1519 FIRE: 5 19:11:11 -3635.257715* 0.1137 FIRE: 6 19:11:11 -3635.272077* 0.0727 FIRE: 7 19:11:11 -3635.281711* 0.0311 FIRE: 8 19:11:11 -3635.286094* 0.0249 FIRE: 9 19:11:11 -3635.284135* 0.0524 FIRE: 10 19:11:11 -3635.284272* 0.0517 FIRE: 11 19:11:11 -3635.284537* 0.0502 FIRE: 12 19:11:11 -3635.284912* 0.0480 FIRE: 13 19:11:11 -3635.285372* 0.0451 FIRE: 14 19:11:11 -3635.285888* 0.0415 FIRE: 15 19:11:11 -3635.286426* 0.0373 FIRE: 16 19:11:11 -3635.286953* 0.0325 FIRE: 17 19:11:11 -3635.287488* 0.0266 FIRE: 18 19:11:11 -3635.287979* 0.0195 FIRE: 19 19:11:11 -3635.288362* 0.0111 FIRE: 20 19:11:11 -3635.288569* 0.0053 FIRE: 21 19:11:11 -3635.288559* 0.0081 FIRE: 22 19:11:11 -3635.288563* 0.0080 FIRE: 23 19:11:11 -3635.288571* 0.0079 FIRE: 24 19:11:11 -3635.288582* 0.0076 FIRE: 25 19:11:11 -3635.288597* 0.0072 FIRE: 26 19:11:11 -3635.288613* 0.0068 FIRE: 27 19:11:11 -3635.288631* 0.0063 FIRE: 28 19:11:11 -3635.288649* 0.0057 FIRE: 29 19:11:11 -3635.288668* 0.0050 FIRE: 30 19:11:11 -3635.288687* 0.0042 FIRE: 31 19:11:11 -3635.288705* 0.0031 FIRE: 32 19:11:11 -3635.288718* 0.0019 FIRE: 33 19:11:11 -3635.288726* 0.0013 FIRE: 34 19:11:11 -3635.288728* 0.0014 FIRE: 35 19:11:11 -3635.288728* 0.0014 FIRE: 36 19:11:11 -3635.288728* 0.0013 FIRE: 37 19:11:11 -3635.288729* 0.0013 FIRE: 38 19:11:11 -3635.288730* 0.0012 FIRE: 39 19:11:11 -3635.288731* 0.0011 FIRE: 40 19:11:11 -3635.288732* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.060783 Iterations: 269 Function evaluations: 517 Current VFE: 2.060782734485201 Energy of Supercell: -3642.660128977418 Unrelaxed Cell Volume: 9541.235307071634 Current Relaxed Cell Volume: 9537.773340395423 Current Relaxation Volume: 3.461966676211887 Current Cell: [[ 2.12071500e+01 0.00000000e+00 0.00000000e+00] [ 3.02619715e-05 2.12071509e+01 0.00000000e+00] [-3.28709543e-05 6.47407711e-05 2.12071527e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:21 -3635.289346* 0.0020 FIRE: 1 19:11:21 -3635.289347* 0.0018 FIRE: 2 19:11:21 -3635.289348* 0.0015 FIRE: 3 19:11:21 -3635.289350* 0.0011 FIRE: 4 19:11:21 -3635.289352* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.060777 Iterations: 265 Function evaluations: 512 Current VFE: 2.0607766553202964 Energy of Supercell: -3642.660128977418 Unrelaxed Cell Volume: 9541.235307071634 Current Relaxed Cell Volume: 9537.769227756238 Current Relaxation Volume: 3.4660793153962004 Current Cell: [[2.12071487e+01 0.00000000e+00 0.00000000e+00] [1.38278918e-06 2.12071483e+01 0.00000000e+00] [2.19952865e-06 3.26379092e-06 2.12071474e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:35 -3635.289352* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.060777 Iterations: 117 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:42 -3635.289352* 0.0007 FIRE: 1 19:11:42 -3635.289352* 0.0007 FIRE: 2 19:11:42 -3635.289353* 0.0006 FIRE: 3 19:11:42 -3635.289354* 0.0006 FIRE: 4 19:11:42 -3635.289354* 0.0005 FIRE: 5 19:11:42 -3635.289355* 0.0004 FIRE: 6 19:11:42 -3635.289356* 0.0003 FIRE: 7 19:11:42 -3635.289357* 0.0002 FIRE: 8 19:11:42 -3635.289358* 0.0002 FIRE: 9 19:11:42 -3635.289358* 0.0001 FIRE: 10 19:11:42 -3635.289359* 0.0001 FIRE: 11 19:11:42 -3635.289359* 0.0001 FIRE: 12 19:11:42 -3635.289359* 0.0001 FIRE: 13 19:11:42 -3635.289359* 0.0001 FIRE: 14 19:11:42 -3635.289359* 0.0001 FIRE: 15 19:11:42 -3635.289359* 0.0001 FIRE: 16 19:11:42 -3635.289359* 0.0001 FIRE: 17 19:11:42 -3635.289359* 0.0001 FIRE: 18 19:11:42 -3635.289359* 0.0001 FIRE: 19 19:11:42 -3635.289359* 0.0000 FIRE: 20 19:11:42 -3635.289359* 0.0000 Optimization terminated successfully. Current function value: 2.060770 Iterations: 164 Function evaluations: 412 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.0607696707343166 Vacancy Formation Energy (unrelaxed): 2.165287694802828 Unrelaxed Cell Volume: 9541.235307071634 Relaxed Cell Volume: 9537.769227756238 Relaxation Volume: 3.4660793153962004 Relaxed Cell Vector: [21.2071448477602, 1.4027558693018485e-06, 21.20714564122048, 2.2348991631568976e-06, 3.3359438113494272e-06, 21.20714562306862] Unrelaxed Cell Vector: [21.209716759622097, 0.0, 21.209716759622097, 0.0, 0.0, 21.209716759622097] Relaxed Cell: [[2.12071448e+01 0.00000000e+00 0.00000000e+00] [1.40275587e-06 2.12071456e+01 0.00000000e+00] [2.23489916e-06 3.33594381e-06 2.12071456e+01]] Unrelaxed Cell: [[21.20971676 0. 0. ] [ 0. 21.20971676 0. ] [ 0. 0. 21.20971676]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.1652876948048743, 2.165287694802373, 2.165287694802828] Formation Energy By Size: [2.060824558404647, 2.0607209887721183, 2.0607696707343166] Relaxation Volume By Size: [3.48953208238936, 3.470146989186105, 3.4660793153962004] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.16528769 2.16528769] Fitting Results: (array([2.16528769e+00, 7.42008443e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.06082456 2.06072099] Fitting Results: (array([2.06057872, 0.03072945]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.48953208 3.47014699] Fitting Results: (array([3.44351911, 5.75162106]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.16528769 2.16528769] Fitting Results: (array([ 2.16528769e+00, -2.65257660e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.06072099 2.06076967] Fitting Results: (array([ 2.06085247, -0.0283996 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.47014699 3.46607932] Fitting Results: (array([3.45916107, 2.37295918]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 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: [2.16528769 2.16528769 2.16528769] Fitting Results: (array([2.16528769e+00, 4.49839965e-10]), array([8.44011094e-25]), 2, array([1.73207406, 0.00365829])) 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: [2.06082456 2.06072099 2.06076967] Fitting Results: (array([2.06070144, 0.01356642]), array([2.90655515e-09]), 2, array([1.73207406, 0.00365829])) 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: [3.48953208 3.47014699 3.46607932] Fitting Results: (array([3.45053136, 4.77091717]), array([9.48999987e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.16528769 2.16528769 2.16528769] Fitting Results: (array([ 2.16528769e+00, -5.66929297e-09, 2.60859486e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.06082456 2.06072099 2.06076967] Fitting Results: (array([ 2.06113946, -0.34552506, 1.53081194]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [3.48953208 3.47014699 3.46607932] Fitting Results: (array([ 3.47555989, -15.74773897, 87.47131577]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.16528769 2.16528769 2.16528769] Fitting Results: (array([ 2.16528769e+00, -2.73044697e-09, 6.11521517e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.06082456 2.06072099 2.06076967] Fitting Results: (array([ 2.06106071, -0.17306361, 3.58861567]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [3.48953208 3.47014699 3.46607932] Fitting Results: (array([ 3.4710601 , -5.89321037, 205.0551911 ]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.16528769 2.16528769 2.16528769] Fitting Results: (array([ 2.16528769e+00, -1.76047908e-09, 1.98167918e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.06082456 2.06072099 2.06076967] Fitting Results: (array([ 2.06100943, -0.1161426 , 11.62916552]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [3.48953208 3.47014699 3.46607932] Fitting Results: (array([ 3.46813008, -2.64071732, 664.49600072]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[2.165287694798938, 2.1652876948036015], [2.1652876948010285], [2.165287694808492], [2.1652876948071498], [2.165287694806277]] Formation Energy Fits By Size: [[2.06057872279337, 2.060852468402308], [2.0607014422851457], [2.061139459766516], [2.0610607102456204], [2.0610094326276167]] Relaxation Volume Fits By Size: [[3.44351911390691, 3.459161067060614], [3.450531363523811], [3.4755598889153045], [3.471060104164396], [3.468130076896456]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 2.1652876948036015 "source-unit" "eV" "source-std-uncert-value" 6.984585979809601e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.029959537088871 "source-unit" "angstrom" } "host-b" { "source-value" 3.029959537088871 "source-unit" "angstrom" } "host-c" { "source-value" 3.029959537088871 "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" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.310000188013882 "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" 3.029959537088871 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.029959537088871 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.029959537088871 "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" [ "V" ] } } { "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" 2.060852468402308 "source-unit" "eV" "source-std-uncert-value" 0.0002870763444992667 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.029959537088871 "source-unit" "angstrom" } "host-b" { "source-value" 3.029959537088871 "source-unit" "angstrom" } "host-c" { "source-value" 3.029959537088871 "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" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.310000188013882 "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" 3.029959537088871 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.029959537088871 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.029959537088871 "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" [ "V" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.459161067060614 "source-unit" "angstrom^3" "source-std-uncert-value" 0.016818566765672678 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.029959537088871 "source-unit" "angstrom" } "host-b" { "source-value" 3.029959537088871 "source-unit" "angstrom" } "host-c" { "source-value" 3.029959537088871 "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" [ "V" ] } } ]