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: Cd hcp LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [2.800983773754492, 4.5740786091783585] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.00491887 0. 0. ] [-7.00245943 12.12861552 0. ] [ 0. 0. 22.87039305]] Unrelaxed Cell Vector: [14.00491886877246, -7.00245943438623, 12.128615518296971, 0.0, 0.0, 22.87039304589179] Unrelaxed Cell Energy: -78.57577872129362 Energy of Unrelaxed Cell With Vacancy: -78.57577872129362 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:08 -77.947172* 0.0347 FIRE: 1 13:27:08 -77.947332* 0.0339 FIRE: 2 13:27:08 -77.947635* 0.0324 FIRE: 3 13:27:08 -77.948056* 0.0302 FIRE: 4 13:27:08 -77.948555* 0.0273 FIRE: 5 13:27:08 -77.949089* 0.0238 FIRE: 6 13:27:08 -77.949613* 0.0199 FIRE: 7 13:27:08 -77.950084* 0.0157 FIRE: 8 13:27:08 -77.950506* 0.0108 FIRE: 9 13:27:08 -77.950818* 0.0059 FIRE: 10 13:27:08 -77.950976* 0.0057 FIRE: 11 13:27:08 -77.950975* 0.0070 FIRE: 12 13:27:08 -77.950983* 0.0068 FIRE: 13 13:27:08 -77.950998* 0.0066 FIRE: 14 13:27:08 -77.951018* 0.0062 FIRE: 15 13:27:08 -77.951044* 0.0058 FIRE: 16 13:27:08 -77.951073* 0.0052 FIRE: 17 13:27:08 -77.951103* 0.0046 FIRE: 18 13:27:09 -77.951134* 0.0041 FIRE: 19 13:27:09 -77.951164* 0.0035 FIRE: 20 13:27:09 -77.951193* 0.0028 FIRE: 21 13:27:09 -77.951216* 0.0020 FIRE: 22 13:27:09 -77.951229* 0.0011 FIRE: 23 13:27:09 -77.951230* 0.0018 FIRE: 24 13:27:09 -77.951230* 0.0018 FIRE: 25 13:27:09 -77.951231* 0.0018 FIRE: 26 13:27:09 -77.951232* 0.0017 FIRE: 27 13:27:09 -77.951233* 0.0017 FIRE: 28 13:27:09 -77.951234* 0.0016 FIRE: 29 13:27:09 -77.951235* 0.0015 FIRE: 30 13:27:09 -77.951237* 0.0014 FIRE: 31 13:27:09 -77.951239* 0.0013 FIRE: 32 13:27:09 -77.951241* 0.0011 FIRE: 33 13:27:09 -77.951243* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.310227 Iterations: 432 Function evaluations: 762 Current VFE: 0.3102265935739865 Energy of Supercell: -78.57577872129362 Unrelaxed Cell Volume: 3884.771282420152 Current Relaxed Cell Volume: 3884.2156636064424 Current Relaxation Volume: 0.5556188137097706 Current Cell: [[ 1.40042589e+01 0.00000000e+00 0.00000000e+00] [-7.00212953e+00 1.21280445e+01 0.00000000e+00] [ 3.16419880e-07 -2.98751013e-07 2.28692763e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:00 -77.951249* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.310227 Iterations: 145 Function evaluations: 329 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:27 -77.951249* 0.0010 FIRE: 1 13:28:27 -77.951249* 0.0010 FIRE: 2 13:28:27 -77.951250* 0.0009 FIRE: 3 13:28:27 -77.951250* 0.0009 FIRE: 4 13:28:27 -77.951251* 0.0008 FIRE: 5 13:28:27 -77.951252* 0.0007 FIRE: 6 13:28:27 -77.951253* 0.0006 FIRE: 7 13:28:27 -77.951255* 0.0005 FIRE: 8 13:28:28 -77.951256* 0.0004 FIRE: 9 13:28:28 -77.951257* 0.0004 FIRE: 10 13:28:28 -77.951258* 0.0004 FIRE: 11 13:28:28 -77.951260* 0.0004 FIRE: 12 13:28:28 -77.951261* 0.0004 FIRE: 13 13:28:28 -77.951262* 0.0003 FIRE: 14 13:28:28 -77.951263* 0.0002 FIRE: 15 13:28:28 -77.951264* 0.0002 FIRE: 16 13:28:28 -77.951264* 0.0003 FIRE: 17 13:28:28 -77.951264* 0.0003 FIRE: 18 13:28:28 -77.951264* 0.0003 FIRE: 19 13:28:28 -77.951264* 0.0002 FIRE: 20 13:28:28 -77.951264* 0.0002 Optimization terminated successfully. Current function value: 0.310211 Iterations: 206 Function evaluations: 478 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.3102112211516328 Vacancy Formation Energy (unrelaxed): 0.3143031148850497 Unrelaxed Cell Volume: 3884.771282420152 Relaxed Cell Volume: 3884.2156636064424 Relaxation Volume: 0.5556188137097706 Relaxed Cell Vector: [14.004245443384486, -7.002123178469342, 12.128032289305661, 3.239486544583219e-07, -3.0353834833222974e-07, 22.869206657232827] Unrelaxed Cell Vector: [14.00491886877246, -7.00245943438623, 12.128615518296971, 0.0, 0.0, 22.87039304589179] Relaxed Cell: [[ 1.40042454e+01 0.00000000e+00 0.00000000e+00] [-7.00212318e+00 1.21280323e+01 0.00000000e+00] [ 3.23948654e-07 -3.03538348e-07 2.28692067e+01]] Unrelaxed Cell: [[14.00491887 0. 0. ] [-7.00245943 12.12861552 0. ] [ 0. 0. 22.87039305]] Supercell Size: 6 Unrelaxed Cell: [[16.80590264 0. 0. ] [-8.40295132 14.55433862 0. ] [ 0. 0. 27.44447166]] Unrelaxed Cell Vector: [16.805902642526952, -8.402951321263476, 14.554338621956367, 0.0, 0.0, 27.444471655070153] Unrelaxed Cell Energy: -135.7789456304151 Energy of Unrelaxed Cell With Vacancy: -135.7789456304151 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:53 -135.150339* 0.0347 FIRE: 1 13:28:53 -135.150499* 0.0339 FIRE: 2 13:28:53 -135.150802* 0.0324 FIRE: 3 13:28:53 -135.151223* 0.0302 FIRE: 4 13:28:53 -135.151722* 0.0273 FIRE: 5 13:28:54 -135.152257* 0.0238 FIRE: 6 13:28:54 -135.152780* 0.0199 FIRE: 7 13:28:54 -135.153252* 0.0157 FIRE: 8 13:28:54 -135.153674* 0.0108 FIRE: 9 13:28:54 -135.153986* 0.0058 FIRE: 10 13:28:54 -135.154145* 0.0056 FIRE: 11 13:28:54 -135.154149* 0.0070 FIRE: 12 13:28:54 -135.154157* 0.0069 FIRE: 13 13:28:54 -135.154172* 0.0066 FIRE: 14 13:28:54 -135.154193* 0.0063 FIRE: 15 13:28:54 -135.154220* 0.0058 FIRE: 16 13:28:54 -135.154250* 0.0052 FIRE: 17 13:28:54 -135.154282* 0.0045 FIRE: 18 13:28:54 -135.154314* 0.0040 FIRE: 19 13:28:54 -135.154347* 0.0035 FIRE: 20 13:28:54 -135.154379* 0.0029 FIRE: 21 13:28:54 -135.154405* 0.0022 FIRE: 22 13:28:54 -135.154422* 0.0014 FIRE: 23 13:28:54 -135.154427* 0.0019 FIRE: 24 13:28:54 -135.154428* 0.0019 FIRE: 25 13:28:54 -135.154428* 0.0019 FIRE: 26 13:28:54 -135.154429* 0.0018 FIRE: 27 13:28:54 -135.154431* 0.0017 FIRE: 28 13:28:54 -135.154432* 0.0017 FIRE: 29 13:28:54 -135.154434* 0.0016 FIRE: 30 13:28:54 -135.154436* 0.0015 FIRE: 31 13:28:54 -135.154438* 0.0013 FIRE: 32 13:28:54 -135.154440* 0.0012 FIRE: 33 13:28:55 -135.154443* 0.0010 FIRE: 34 13:28:55 -135.154446* 0.0008 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.310193 Iterations: 300 Function evaluations: 567 Current VFE: 0.31019312296055546 Energy of Supercell: -135.7789456304151 Unrelaxed Cell Volume: 6712.884776022029 Current Relaxed Cell Volume: 6712.327334676518 Current Relaxation Volume: 0.5574413455105969 Current Cell: [[ 1.68054402e+01 0.00000000e+00 0.00000000e+00] [-8.40272022e+00 1.45539383e+01 0.00000000e+00] [ 6.85443862e-07 -6.39037719e-08 2.74437027e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:30:13 -135.154449* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.310193 Iterations: 141 Function evaluations: 317 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:30:54 -135.154449* 0.0009 FIRE: 1 13:30:54 -135.154450* 0.0009 FIRE: 2 13:30:54 -135.154450* 0.0008 FIRE: 3 13:30:54 -135.154451* 0.0008 FIRE: 4 13:30:54 -135.154452* 0.0007 FIRE: 5 13:30:54 -135.154453* 0.0007 FIRE: 6 13:30:54 -135.154455* 0.0007 FIRE: 7 13:30:54 -135.154456* 0.0007 FIRE: 8 13:30:54 -135.154458* 0.0006 FIRE: 9 13:30:54 -135.154460* 0.0006 FIRE: 10 13:30:54 -135.154462* 0.0005 FIRE: 11 13:30:54 -135.154464* 0.0004 FIRE: 12 13:30:54 -135.154465* 0.0003 FIRE: 13 13:30:55 -135.154467* 0.0002 FIRE: 14 13:30:55 -135.154468* 0.0001 FIRE: 15 13:30:55 -135.154468* 0.0002 FIRE: 16 13:30:55 -135.154468* 0.0002 FIRE: 17 13:30:55 -135.154468* 0.0002 FIRE: 18 13:30:55 -135.154468* 0.0002 FIRE: 19 13:30:55 -135.154469* 0.0002 FIRE: 20 13:30:55 -135.154469* 0.0002 Optimization terminated successfully. Current function value: 0.310174 Iterations: 210 Function evaluations: 490 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.3101739118150988 Vacancy Formation Energy (unrelaxed): 0.31430311488617235 Unrelaxed Cell Volume: 6712.884776022029 Relaxed Cell Volume: 6712.327334676518 Relaxation Volume: 0.5574413455105969 Relaxed Cell Vector: [16.805422562959794, -8.402711366370859, 14.55392302154774, 7.053523755533868e-07, -6.458547826840598e-08, 27.443670927918244] Unrelaxed Cell Vector: [16.805902642526952, -8.402951321263476, 14.554338621956367, 0.0, 0.0, 27.444471655070153] Relaxed Cell: [[ 1.68054226e+01 0.00000000e+00 0.00000000e+00] [-8.40271137e+00 1.45539230e+01 0.00000000e+00] [ 7.05352376e-07 -6.45854783e-08 2.74436709e+01]] Unrelaxed Cell: [[16.80590264 0. 0. ] [-8.40295132 14.55433862 0. ] [ 0. 0. 27.44447166]] Supercell Size: 7 Unrelaxed Cell: [[19.60688642 0. 0. ] [-9.80344321 16.98006173 0. ] [ 0. 0. 32.01855026]] Unrelaxed Cell Vector: [19.606886416281444, -9.803443208140722, 16.980061725615762, 0.0, 0.0, 32.01855026424851] Unrelaxed Cell Energy: -215.61193681130982 Energy of Unrelaxed Cell With Vacancy: -215.61193681130982 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:41 -214.983331* 0.0347 FIRE: 1 13:31:41 -214.983490* 0.0339 FIRE: 2 13:31:41 -214.983794* 0.0324 FIRE: 3 13:31:41 -214.984214* 0.0302 FIRE: 4 13:31:41 -214.984713* 0.0273 FIRE: 5 13:31:41 -214.985248* 0.0238 FIRE: 6 13:31:41 -214.985772* 0.0199 FIRE: 7 13:31:42 -214.986244* 0.0157 FIRE: 8 13:31:42 -214.986665* 0.0108 FIRE: 9 13:31:42 -214.986978* 0.0058 FIRE: 10 13:31:42 -214.987137* 0.0055 FIRE: 11 13:31:42 -214.987141* 0.0070 FIRE: 12 13:31:42 -214.987149* 0.0069 FIRE: 13 13:31:42 -214.987164* 0.0066 FIRE: 14 13:31:42 -214.987186* 0.0063 FIRE: 15 13:31:42 -214.987212* 0.0058 FIRE: 16 13:31:42 -214.987243* 0.0052 FIRE: 17 13:31:43 -214.987275* 0.0046 FIRE: 18 13:31:43 -214.987307* 0.0040 FIRE: 19 13:31:43 -214.987341* 0.0035 FIRE: 20 13:31:43 -214.987373* 0.0029 FIRE: 21 13:31:43 -214.987400* 0.0022 FIRE: 22 13:31:43 -214.987418* 0.0014 FIRE: 23 13:31:43 -214.987425* 0.0019 FIRE: 24 13:31:43 -214.987425* 0.0019 FIRE: 25 13:31:43 -214.987426* 0.0018 FIRE: 26 13:31:43 -214.987427* 0.0018 FIRE: 27 13:31:43 -214.987428* 0.0017 FIRE: 28 13:31:43 -214.987430* 0.0017 FIRE: 29 13:31:43 -214.987432* 0.0016 FIRE: 30 13:31:43 -214.987434* 0.0015 FIRE: 31 13:31:43 -214.987437* 0.0014 FIRE: 32 13:31:43 -214.987439* 0.0012 FIRE: 33 13:31:43 -214.987442* 0.0010 FIRE: 34 13:31:43 -214.987446* 0.0009 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.310186 Iterations: 293 Function evaluations: 555 Current VFE: 0.31018559154040304 Energy of Supercell: -215.61193681130982 Unrelaxed Cell Volume: 10659.812398960908 Current Relaxed Cell Volume: 10659.255919120164 Current Relaxation Volume: 0.5564798407449416 Current Cell: [[ 1.96065469e+01 0.00000000e+00 0.00000000e+00] [-9.80327387e+00 1.69797684e+01 0.00000000e+00] [ 1.43031763e-07 -8.35215818e-07 3.20179862e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:10 -214.987448* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.310186 Iterations: 149 Function evaluations: 329 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:10 -214.987448* 0.0009 FIRE: 1 13:34:10 -214.987448* 0.0009 FIRE: 2 13:34:10 -214.987449* 0.0008 FIRE: 3 13:34:10 -214.987450* 0.0008 FIRE: 4 13:34:10 -214.987452* 0.0008 FIRE: 5 13:34:10 -214.987453* 0.0008 FIRE: 6 13:34:10 -214.987455* 0.0008 FIRE: 7 13:34:10 -214.987457* 0.0008 FIRE: 8 13:34:10 -214.987459* 0.0007 FIRE: 9 13:34:10 -214.987462* 0.0007 FIRE: 10 13:34:10 -214.987464* 0.0007 FIRE: 11 13:34:10 -214.987467* 0.0006 FIRE: 12 13:34:10 -214.987470* 0.0005 FIRE: 13 13:34:11 -214.987472* 0.0003 FIRE: 14 13:34:11 -214.987474* 0.0001 FIRE: 15 13:34:11 -214.987475* 0.0001 FIRE: 16 13:34:11 -214.987475* 0.0003 FIRE: 17 13:34:11 -214.987475* 0.0003 FIRE: 18 13:34:11 -214.987475* 0.0003 FIRE: 19 13:34:11 -214.987475* 0.0002 FIRE: 20 13:34:11 -214.987475* 0.0002 Optimization terminated successfully. Current function value: 0.310159 Iterations: 225 Function evaluations: 513 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.31015882934011074 Vacancy Formation Energy (unrelaxed): 0.3143031148856039 Unrelaxed Cell Volume: 10659.812398960908 Relaxed Cell Volume: 10659.255919120164 Relaxation Volume: 0.5564798407449416 Relaxed Cell Vector: [19.60652966463706, -9.803265304878408, 16.979752521133918, 1.480401238927423e-07, -8.52208290005696e-07, 32.01796546986368] Unrelaxed Cell Vector: [19.606886416281444, -9.803443208140722, 16.980061725615762, 0.0, 0.0, 32.01855026424851] Relaxed Cell: [[ 1.96065297e+01 0.00000000e+00 0.00000000e+00] [-9.80326530e+00 1.69797525e+01 0.00000000e+00] [ 1.48040124e-07 -8.52208290e-07 3.20179655e+01]] Unrelaxed Cell: [[19.60688642 0. 0. ] [-9.80344321 16.98006173 0. ] [ 0. 0. 32.01855026]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.3143031148850497, 0.31430311488617235, 0.3143031148856039] Formation Energy By Size: [0.3102112211516328, 0.3101739118150988, 0.31015882934011074] Relaxation Volume By Size: [0.5556188137097706, 0.5574413455105969, 0.5564798407449416] [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: [0.31430311 0.31430311] Fitting Results: (array([ 3.14303115e-01, -3.33107192e-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: [0.31021122 0.31017391] Fitting Results: (array([0.31012266, 0.0110698 ]), 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: [0.55561881 0.55744135] Fitting Results: (array([ 0.55994482, -0.54075119]), 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: [0.31430311 0.31430311] Fitting Results: (array([3.14303115e-01, 3.31617873e-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: [0.31017391 0.31015883] Fitting Results: (array([0.31013318, 0.00879866]), 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: [0.55744135 0.55647984] Fitting Results: (array([0.55484453, 0.56091311]), 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: [0.31430311 0.31430311 0.31430311] Fitting Results: (array([ 3.14303115e-01, -1.40150599e-10]), array([3.67300728e-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: [0.31021122 0.31017391 0.31015883] Fitting Results: (array([0.31012738, 0.01041057]), array([4.28809098e-12]), 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: [0.55561881 0.55744135 0.55647984] Fitting Results: (array([ 0.55765837, -0.22097771]), array([1.00896313e-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: [0.31430311 0.31430311 0.31430311] Fitting Results: (array([ 3.14303115e-01, 3.89655154e-09, -1.72085172e-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: [0.31021122 0.31017391 0.31015883] Fitting Results: (array([ 0.3101442 , -0.00338208, 0.05879827]), 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: [0.55561881 0.55744135 0.55647984] Fitting Results: (array([ 0.54949744, 6.46944348, -28.52135835]), 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: [0.31430311 0.31430311 0.31430311] Fitting Results: (array([ 3.14303115e-01, 1.95783799e-09, -4.03411765e-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: [0.31021122 0.31017391 0.31015883] Fitting Results: (array([0.31014118, 0.00324214, 0.13783822]), 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: [0.55561881 0.55744135 0.55647984] Fitting Results: (array([ 0.55096466, 3.25622393, -66.86137661]), 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: [0.31430311 0.31430311 0.31430311] Fitting Results: (array([ 3.14303115e-01, 1.31796443e-09, -1.30728465e-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: [0.31021122 0.31017391 0.31015883] Fitting Results: (array([0.31013921, 0.00542847, 0.44667461]), 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: [0.55561881 0.55744135 0.55647984] Fitting Results: (array([ 0.55192004, 2.1956989 , -216.66906906]), 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: [[0.31430311488771456, 0.31430311488463714], [0.31430311488633494], [0.3143031148814109], [0.31430311488229623], [0.31430311488287277]] Formation Energy Fits By Size: [[0.3101226627264531, 0.31013317725666667], [0.3101273763648164], [0.3101442005544706], [0.31014117579648487], [0.3101392062304127]] Relaxation Volume Fits By Size: [[0.5599448232589845, 0.554844525552961], [0.5576583721819546], [0.549497439248259], [0.5509646627859554], [0.5519200429233606]] [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" 0.31430311488463714 "source-unit" "eV" "source-std-uncert-value" 2.676220029229645e-05 } "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" [ "hcp" ] } "host-a" { "source-value" 2.800983773754492 "source-unit" "angstrom" } "host-b" { "source-value" 2.800983773754492 "source-unit" "angstrom" } "host-c" { "source-value" 4.5740786091783585 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Cd" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.3143031148852418 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.800983773754492 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.800983773754492 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.5740786091783585 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cd" ] } } { "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" 0.31013317725666667 "source-unit" "eV" "source-std-uncert-value" 2.8943539157461133e-05 } "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" [ "hcp" ] } "host-a" { "source-value" 2.800983773754492 "source-unit" "angstrom" } "host-b" { "source-value" 2.800983773754492 "source-unit" "angstrom" } "host-c" { "source-value" 4.5740786091783585 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Cd" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.3143031148852418 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.800983773754492 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.800983773754492 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.5740786091783585 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.554844525552961 "source-unit" "angstrom^3" "source-std-uncert-value" 0.02681275349521908 } "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" [ "hcp" ] } "host-a" { "source-value" 2.800983773754492 "source-unit" "angstrom" } "host-b" { "source-value" 2.800983773754492 "source-unit" "angstrom" } "host-c" { "source-value" 4.5740786091783585 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Cd" ] } } ]