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: Pb fcc EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Pb__MO_988703794028_000 [4.949355715513235] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[19.79742286 0. 0. ] [ 0. 19.79742286 0. ] [ 0. 0. 19.79742286]] Unrelaxed Cell Vector: [19.79742286205294, 0.0, 19.79742286205294, 0.0, 0.0, 19.79742286205294] Unrelaxed Cell Energy: -517.1195124621153 Energy of Unrelaxed Cell With Vacancy: -517.1195124621153 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:26 -514.466679* 0.0868 FIRE: 1 13:40:26 -514.467374* 0.0854 FIRE: 2 13:40:26 -514.469263* 0.0827 FIRE: 3 13:40:26 -514.471975* 0.0786 FIRE: 4 13:40:26 -514.475352* 0.0733 FIRE: 5 13:40:26 -514.479210* 0.0669 FIRE: 6 13:40:27 -514.483332* 0.0593 FIRE: 7 13:40:27 -514.487495* 0.0508 FIRE: 8 13:40:27 -514.491880* 0.0405 FIRE: 9 13:40:27 -514.496148* 0.0284 FIRE: 10 13:40:27 -514.499843* 0.0162 FIRE: 11 13:40:27 -514.502427* 0.0139 FIRE: 12 13:40:27 -514.503566* 0.0144 FIRE: 13 13:40:27 -514.503337* 0.0256 FIRE: 14 13:40:27 -514.503425* 0.0251 FIRE: 15 13:40:27 -514.503603* 0.0242 FIRE: 16 13:40:27 -514.503851* 0.0228 FIRE: 17 13:40:27 -514.504147* 0.0210 FIRE: 18 13:40:27 -514.504480* 0.0189 FIRE: 19 13:40:27 -514.504828* 0.0164 FIRE: 20 13:40:27 -514.505167* 0.0136 FIRE: 21 13:40:27 -514.505513* 0.0103 FIRE: 22 13:40:27 -514.505826* 0.0064 FIRE: 23 13:40:27 -514.506072* 0.0031 FIRE: 24 13:40:27 -514.506195* 0.0024 FIRE: 25 13:40:27 -514.506186* 0.0064 FIRE: 26 13:40:27 -514.506189* 0.0063 FIRE: 27 13:40:27 -514.506196* 0.0062 FIRE: 28 13:40:27 -514.506205* 0.0060 FIRE: 29 13:40:27 -514.506212* 0.0057 FIRE: 30 13:40:27 -514.506226* 0.0053 FIRE: 31 13:40:27 -514.506245* 0.0049 FIRE: 32 13:40:27 -514.506260* 0.0044 FIRE: 33 13:40:27 -514.506277* 0.0039 FIRE: 34 13:40:27 -514.506295* 0.0032 FIRE: 35 13:40:27 -514.506308* 0.0024 FIRE: 36 13:40:27 -514.506322* 0.0014 FIRE: 37 13:40:27 -514.506332* 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590469 Iterations: 313 Function evaluations: 593 Current VFE: 0.5904694912723016 Energy of Supercell: -517.1195124621153 Unrelaxed Cell Volume: 7759.361371014008 Current Relaxed Cell Volume: 7746.797989614719 Current Relaxation Volume: 12.563381399289028 Current Cell: [[ 1.97855740e+01 0.00000000e+00 0.00000000e+00] [ 1.30986085e-04 1.97886692e+01 0.00000000e+00] [ 2.24315035e-05 -5.67482446e-05 1.97859537e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:30 -514.509045* 0.0015 FIRE: 1 13:40:30 -514.509044* 0.0015 FIRE: 2 13:40:30 -514.509044* 0.0015 FIRE: 3 13:40:30 -514.509045* 0.0014 FIRE: 4 13:40:30 -514.509046* 0.0013 FIRE: 5 13:40:30 -514.509049* 0.0012 FIRE: 6 13:40:30 -514.509051* 0.0011 FIRE: 7 13:40:30 -514.509053* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590459 Iterations: 307 Function evaluations: 624 Current VFE: 0.590459236818333 Energy of Supercell: -517.1195124621153 Unrelaxed Cell Volume: 7759.361371014008 Current Relaxed Cell Volume: 7747.190403277959 Current Relaxation Volume: 12.170967736048624 Current Cell: [[ 1.97880750e+01 0.00000000e+00 0.00000000e+00] [ 1.34556721e-04 1.97853147e+01 0.00000000e+00] [ 2.28628458e-05 -5.60894456e-05 1.97878095e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:35 -514.509055* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590459 Iterations: 350 Function evaluations: 707 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:39 -514.509055* 0.0009 FIRE: 1 13:40:39 -514.509055* 0.0009 FIRE: 2 13:40:39 -514.509055* 0.0009 FIRE: 3 13:40:39 -514.509056* 0.0008 FIRE: 4 13:40:39 -514.509055* 0.0008 FIRE: 5 13:40:39 -514.509056* 0.0007 FIRE: 6 13:40:39 -514.509057* 0.0007 FIRE: 7 13:40:39 -514.509058* 0.0006 FIRE: 8 13:40:39 -514.509060* 0.0006 FIRE: 9 13:40:39 -514.509062* 0.0005 FIRE: 10 13:40:39 -514.509063* 0.0005 FIRE: 11 13:40:39 -514.509065* 0.0004 FIRE: 12 13:40:39 -514.509064* 0.0003 FIRE: 13 13:40:39 -514.509063* 0.0002 FIRE: 14 13:40:39 -514.509063* 0.0001 FIRE: 15 13:40:39 -514.509062* 0.0002 FIRE: 16 13:40:39 -514.509062* 0.0002 FIRE: 17 13:40:39 -514.509062* 0.0002 FIRE: 18 13:40:39 -514.509062* 0.0001 FIRE: 19 13:40:39 -514.509062* 0.0001 FIRE: 20 13:40:39 -514.509062* 0.0001 Optimization terminated successfully. Current function value: 0.590445 Iterations: 228 Function evaluations: 508 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.5904451179621901 Vacancy Formation Energy (unrelaxed): 0.6328356153545656 Unrelaxed Cell Volume: 7759.361371014008 Relaxed Cell Volume: 7747.190403277959 Relaxation Volume: 12.170967736048624 Relaxed Cell Vector: [19.787150392749506, 0.00013680495209599292, 19.787091200360358, 2.334845025203281e-05, -5.5136491369462434e-05, 19.787143521023832] Unrelaxed Cell Vector: [19.79742286205294, 0.0, 19.79742286205294, 0.0, 0.0, 19.79742286205294] Relaxed Cell: [[ 1.97871504e+01 0.00000000e+00 0.00000000e+00] [ 1.36804952e-04 1.97870912e+01 0.00000000e+00] [ 2.33484503e-05 -5.51364914e-05 1.97871435e+01]] Unrelaxed Cell: [[19.79742286 0. 0. ] [ 0. 19.79742286 0. ] [ 0. 0. 19.79742286]] Supercell Size: 5 Unrelaxed Cell: [[24.74677858 0. 0. ] [ 0. 24.74677858 0. ] [ 0. 0. 24.74677858]] Unrelaxed Cell Vector: [24.746778577566175, 0.0, 24.746778577566175, 0.0, 0.0, 24.746778577566175] Unrelaxed Cell Energy: -1009.9990477775254 Energy of Unrelaxed Cell With Vacancy: -1009.9990477775254 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:42 -1007.346214* 0.0868 FIRE: 1 13:40:42 -1007.346805* 0.0854 FIRE: 2 13:40:42 -1007.348617* 0.0827 FIRE: 3 13:40:42 -1007.351274* 0.0786 FIRE: 4 13:40:42 -1007.354599* 0.0733 FIRE: 5 13:40:42 -1007.358425* 0.0669 FIRE: 6 13:40:42 -1007.362540* 0.0593 FIRE: 7 13:40:42 -1007.366713* 0.0508 FIRE: 8 13:40:42 -1007.371102* 0.0405 FIRE: 9 13:40:42 -1007.375382* 0.0284 FIRE: 10 13:40:42 -1007.379093* 0.0163 FIRE: 11 13:40:42 -1007.381708* 0.0140 FIRE: 12 13:40:42 -1007.382924* 0.0143 FIRE: 13 13:40:42 -1007.382817* 0.0256 FIRE: 14 13:40:42 -1007.382909* 0.0251 FIRE: 15 13:40:42 -1007.383089* 0.0242 FIRE: 16 13:40:42 -1007.383345* 0.0228 FIRE: 17 13:40:42 -1007.383669* 0.0210 FIRE: 18 13:40:42 -1007.384030* 0.0188 FIRE: 19 13:40:42 -1007.384428* 0.0163 FIRE: 20 13:40:42 -1007.384812* 0.0135 FIRE: 21 13:40:42 -1007.385202* 0.0102 FIRE: 22 13:40:42 -1007.385577* 0.0064 FIRE: 23 13:40:42 -1007.385888* 0.0035 FIRE: 24 13:40:42 -1007.386096* 0.0028 FIRE: 25 13:40:42 -1007.386197* 0.0065 FIRE: 26 13:40:42 -1007.386206* 0.0097 FIRE: 27 13:40:42 -1007.386215* 0.0095 FIRE: 28 13:40:42 -1007.386233* 0.0093 FIRE: 29 13:40:42 -1007.386258* 0.0089 FIRE: 30 13:40:42 -1007.386289* 0.0084 FIRE: 31 13:40:42 -1007.386326* 0.0078 FIRE: 32 13:40:42 -1007.386366* 0.0071 FIRE: 33 13:40:42 -1007.386412* 0.0063 FIRE: 34 13:40:42 -1007.386457* 0.0053 FIRE: 35 13:40:42 -1007.386504* 0.0042 FIRE: 36 13:40:42 -1007.386549* 0.0028 FIRE: 37 13:40:42 -1007.386589* 0.0014 FIRE: 38 13:40:42 -1007.386616* 0.0014 FIRE: 39 13:40:42 -1007.386645* 0.0016 FIRE: 40 13:40:42 -1007.386660* 0.0027 FIRE: 41 13:40:42 -1007.386681* 0.0034 FIRE: 42 13:40:42 -1007.386691* 0.0036 FIRE: 43 13:40:42 -1007.386713* 0.0032 FIRE: 44 13:40:42 -1007.386733* 0.0022 FIRE: 45 13:40:42 -1007.386740* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590805 Iterations: 299 Function evaluations: 574 Current VFE: 0.5908051451782512 Energy of Supercell: -1009.9990477775254 Unrelaxed Cell Volume: 15155.002677761719 Current Relaxed Cell Volume: 15142.579580041132 Current Relaxation Volume: 12.423097720586156 Current Cell: [[2.47400242e+01 0.00000000e+00 0.00000000e+00] [8.66064545e-05 2.47400101e+01 0.00000000e+00] [1.02475452e-04 1.44921548e-04 2.47400101e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:47 -1007.388245* 0.0010 FIRE: 1 13:40:47 -1007.388245* 0.0010 FIRE: 2 13:40:47 -1007.388246* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590803 Iterations: 396 Function evaluations: 756 Current VFE: 0.5908032724817076 Energy of Supercell: -1009.9990477775254 Unrelaxed Cell Volume: 15155.002677761719 Current Relaxed Cell Volume: 15142.589495016331 Current Relaxation Volume: 12.41318274538753 Current Cell: [[2.47400175e+01 0.00000000e+00 0.00000000e+00] [9.58667934e-05 2.47400258e+01 0.00000000e+00] [1.25247859e-04 1.01332918e-04 2.47400173e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:55 -1007.388246* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590803 Iterations: 184 Function evaluations: 406 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:59 -1007.388246* 0.0010 FIRE: 1 13:40:59 -1007.388247* 0.0009 FIRE: 2 13:40:59 -1007.388248* 0.0009 FIRE: 3 13:40:59 -1007.388249* 0.0008 FIRE: 4 13:40:59 -1007.388251* 0.0007 FIRE: 5 13:40:59 -1007.388253* 0.0006 FIRE: 6 13:40:59 -1007.388255* 0.0005 FIRE: 7 13:40:59 -1007.388257* 0.0004 FIRE: 8 13:40:59 -1007.388259* 0.0004 FIRE: 9 13:40:59 -1007.388260* 0.0004 FIRE: 10 13:40:59 -1007.388264* 0.0003 FIRE: 11 13:40:59 -1007.388270* 0.0003 FIRE: 12 13:40:59 -1007.388270* 0.0002 FIRE: 13 13:40:59 -1007.388271* 0.0003 FIRE: 14 13:40:59 -1007.388271* 0.0002 FIRE: 15 13:40:59 -1007.388271* 0.0003 FIRE: 16 13:40:59 -1007.388272* 0.0004 FIRE: 17 13:40:59 -1007.388272* 0.0004 FIRE: 18 13:40:59 -1007.388272* 0.0004 FIRE: 19 13:40:59 -1007.388272* 0.0004 FIRE: 20 13:40:59 -1007.388272* 0.0003 Optimization terminated successfully. Current function value: 0.590772 Iterations: 350 Function evaluations: 711 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.5907717518939535 Vacancy Formation Energy (unrelaxed): 0.6328356153561572 Unrelaxed Cell Volume: 15155.002677761719 Relaxed Cell Volume: 15142.589495016331 Relaxation Volume: 12.41318274538753 Relaxed Cell Vector: [24.73902088337148, 9.638031172338774e-05, 24.740502454306668, 0.00012691718170046868, 9.91690738033791e-05, 24.74050258494973] Unrelaxed Cell Vector: [24.746778577566175, 0.0, 24.746778577566175, 0.0, 0.0, 24.746778577566175] Relaxed Cell: [[2.47390209e+01 0.00000000e+00 0.00000000e+00] [9.63803117e-05 2.47405025e+01 0.00000000e+00] [1.26917182e-04 9.91690738e-05 2.47405026e+01]] Unrelaxed Cell: [[24.74677858 0. 0. ] [ 0. 24.74677858 0. ] [ 0. 0. 24.74677858]] Supercell Size: 6 Unrelaxed Cell: [[29.69613429 0. 0. ] [ 0. 29.69613429 0. ] [ 0. 0. 29.69613429]] Unrelaxed Cell Vector: [29.69613429307941, 0.0, 29.69613429307941, 0.0, 0.0, 29.69613429307941] Unrelaxed Cell Energy: -1745.2783545594987 Energy of Unrelaxed Cell With Vacancy: -1745.2783545594987 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:07 -1742.625521* 0.0868 FIRE: 1 13:41:07 -1742.626060* 0.0854 FIRE: 2 13:41:07 -1742.627840* 0.0827 FIRE: 3 13:41:07 -1742.630388* 0.0786 FIRE: 4 13:41:07 -1742.633621* 0.0733 FIRE: 5 13:41:07 -1742.637375* 0.0669 FIRE: 6 13:41:08 -1742.641486* 0.0593 FIRE: 7 13:41:08 -1742.645623* 0.0508 FIRE: 8 13:41:08 -1742.649976* 0.0405 FIRE: 9 13:41:08 -1742.654276* 0.0284 FIRE: 10 13:41:08 -1742.657955* 0.0163 FIRE: 11 13:41:08 -1742.660509* 0.0140 FIRE: 12 13:41:08 -1742.661722* 0.0143 FIRE: 13 13:41:08 -1742.661619* 0.0256 FIRE: 14 13:41:08 -1742.661712* 0.0251 FIRE: 15 13:41:08 -1742.661894* 0.0242 FIRE: 16 13:41:08 -1742.662152* 0.0228 FIRE: 17 13:41:08 -1742.662488* 0.0210 FIRE: 18 13:41:08 -1742.662857* 0.0188 FIRE: 19 13:41:08 -1742.663273* 0.0163 FIRE: 20 13:41:08 -1742.663655* 0.0135 FIRE: 21 13:41:08 -1742.664058* 0.0102 FIRE: 22 13:41:08 -1742.664457* 0.0064 FIRE: 23 13:41:08 -1742.664797* 0.0036 FIRE: 24 13:41:08 -1742.665046* 0.0028 FIRE: 25 13:41:08 -1742.665200* 0.0065 FIRE: 26 13:41:08 -1742.665261* 0.0097 FIRE: 27 13:41:08 -1742.665271* 0.0096 FIRE: 28 13:41:08 -1742.665295* 0.0093 FIRE: 29 13:41:08 -1742.665327* 0.0089 FIRE: 30 13:41:08 -1742.665362* 0.0084 FIRE: 31 13:41:08 -1742.665404* 0.0078 FIRE: 32 13:41:08 -1742.665450* 0.0071 FIRE: 33 13:41:08 -1742.665498* 0.0063 FIRE: 34 13:41:08 -1742.665560* 0.0053 FIRE: 35 13:41:08 -1742.665617* 0.0042 FIRE: 36 13:41:08 -1742.665684* 0.0029 FIRE: 37 13:41:08 -1742.665744* 0.0015 FIRE: 38 13:41:08 -1742.665792* 0.0015 FIRE: 39 13:41:08 -1742.665855* 0.0017 FIRE: 40 13:41:08 -1742.665915* 0.0025 FIRE: 41 13:41:08 -1742.665963* 0.0033 FIRE: 42 13:41:08 -1742.666018* 0.0034 FIRE: 43 13:41:08 -1742.666074* 0.0030 FIRE: 44 13:41:08 -1742.666159* 0.0018 FIRE: 45 13:41:08 -1742.666197* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.591099 Iterations: 290 Function evaluations: 577 Current VFE: 0.5910992754813833 Energy of Supercell: -1745.2783545594987 Unrelaxed Cell Volume: 26187.844627172224 Current Relaxed Cell Volume: 26174.457736837976 Current Relaxation Volume: 13.386890334248164 Current Cell: [[2.96916788e+01 0.00000000e+00 0.00000000e+00] [1.40771254e-04 2.96915332e+01 0.00000000e+00] [1.01499419e-04 1.59957539e-06 2.96900080e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:16 -1742.667257* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.591099 Iterations: 278 Function evaluations: 537 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:22 -1742.667258* 0.0009 FIRE: 1 13:41:22 -1742.667257* 0.0008 FIRE: 2 13:41:22 -1742.667258* 0.0008 FIRE: 3 13:41:22 -1742.667260* 0.0007 FIRE: 4 13:41:22 -1742.667261* 0.0006 FIRE: 5 13:41:22 -1742.667263* 0.0005 FIRE: 6 13:41:22 -1742.667265* 0.0004 FIRE: 7 13:41:22 -1742.667267* 0.0003 FIRE: 8 13:41:22 -1742.667269* 0.0003 FIRE: 9 13:41:22 -1742.667269* 0.0003 FIRE: 10 13:41:22 -1742.667268* 0.0003 FIRE: 11 13:41:22 -1742.667265* 0.0003 FIRE: 12 13:41:22 -1742.667265* 0.0003 FIRE: 13 13:41:22 -1742.667263* 0.0004 FIRE: 14 13:41:22 -1742.667264* 0.0003 FIRE: 15 13:41:22 -1742.667264* 0.0003 FIRE: 16 13:41:22 -1742.667266* 0.0004 FIRE: 17 13:41:22 -1742.667266* 0.0005 FIRE: 18 13:41:22 -1742.667263* 0.0004 FIRE: 19 13:41:22 -1742.667263* 0.0004 FIRE: 20 13:41:22 -1742.667264* 0.0003 Optimization terminated successfully. Current function value: 0.591086 Iterations: 486 Function evaluations: 933 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.5910857490791841 Vacancy Formation Energy (unrelaxed): 0.6328356153665027 Unrelaxed Cell Volume: 26187.844627172224 Relaxed Cell Volume: 26174.457736837976 Relaxation Volume: 13.386890334248164 Relaxed Cell Vector: [29.691722240034302, 0.00014089105777373133, 29.691808399063245, 0.00010104121857375494, 1.6696355743528408e-06, 29.689556997614712] Unrelaxed Cell Vector: [29.69613429307941, 0.0, 29.69613429307941, 0.0, 0.0, 29.69613429307941] Relaxed Cell: [[2.96917222e+01 0.00000000e+00 0.00000000e+00] [1.40891058e-04 2.96918084e+01 0.00000000e+00] [1.01041219e-04 1.66963557e-06 2.96895570e+01]] Unrelaxed Cell: [[29.69613429 0. 0. ] [ 0. 29.69613429 0. ] [ 0. 0. 29.69613429]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.6328356153545656, 0.6328356153561572, 0.6328356153665027] Formation Energy By Size: [0.5904451179621901, 0.5907717518939535, 0.5910857490791841] Relaxation Volume By Size: [12.170967736048624, 12.41318274538753, 13.386890334248164] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.63283562 0.63283562] Fitting Results: (array([ 6.32835615e-01, -2.08734788e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.59044512 0.59077175] Fitting Results: (array([ 0.59111445, -0.04283724]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [12.17096774 12.41318275] Fitting Results: (array([ 12.66730997, -31.76590286]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.63283562 0.63283562] Fitting Results: (array([ 6.32835615e-01, -3.06954283e-09]), 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: [0.59077175 0.59108575] Fitting Results: (array([ 0.59151706, -0.093164 ]), 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: [12.41318275 13.38689033] Fitting Results: (array([ 14.72440076, -288.90225164]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 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: [0.63283562 0.63283562 0.63283562] Fitting Results: (array([ 6.32835615e-01, -9.36237906e-10]), array([2.8388866e-23]), 2, array([1.73212763, 0.00796621])) 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: [0.59044512 0.59077175 0.59108575] Fitting Results: (array([ 0.59129152, -0.05563523]), array([8.78557379e-09]), 2, array([1.73212763, 0.00796621])) 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: [12.17096774 12.41318275 13.38689033] Fitting Results: (array([ 13.57204116, -97.15514556]), array([0.22935018]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.63283562 0.63283562 0.63283562] Fitting Results: (array([ 6.32835615e-01, -1.54770178e-08, 5.04804796e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.59044512 0.59077175 0.59108575] Fitting Results: (array([ 0.59184235, -0.31143417, 0.88804406]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [12.17096774 12.41318275 13.38689033] Fitting Results: (array([ 16.38642113, -1404.11792229, 4537.31561978]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.63283562 0.63283562 0.63283562] Fitting Results: (array([ 6.32835615e-01, -8.61094020e-09, 9.75790794e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.59044512 0.59077175 0.59108575] Fitting Results: (array([ 0.59174762, -0.19064729, 1.71659467]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [12.17096774 12.41318275 13.38689033] Fitting Results: (array([ 15.90238917, -786.97716965, 8770.65916688]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.63283562 0.63283562 0.63283562] Fitting Results: (array([ 6.32835615e-01, -6.35555331e-09, 2.60182506e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.59044512 0.59077175 0.59108575] Fitting Results: (array([ 0.59168659, -0.15097091, 4.57708666]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [12.17096774 12.41318275 13.38689033] Fitting Results: (array([ 1.55905442e+01, -5.84257182e+02, 2.33858742e+04]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[0.6328356153578266, 0.6328356153807135], [0.6328356153678927], [0.6328356153992046], [0.6328356153938197], [0.6328356153903498]] Formation Energy Fits By Size: [[0.5911144497895737, 0.5915170638940614], [0.5912915239075198], [0.5918423547599388], [0.5917476199547494], [0.5916865856222664]] Relaxation Volume Fits By Size: [[12.66730996830047, 14.724400758507281], [13.572041156677768], [16.386421132051833], [15.902389169199624], [15.590544249120661]] [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" 0.6328356153807135 "source-unit" "eV" "source-std-uncert-value" 1.3526402199216952e-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" [ "fcc" ] } "host-a" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355715513235 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.0199980955550805 "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" 4.949355715513235 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.949355715513235 "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" [ "Pb" ] } } { "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" 0.5915170638940614 "source-unit" "eV" "source-std-uncert-value" 0.00032557197511414506 } "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" [ "fcc" ] } "host-a" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355715513235 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.0199980955550805 "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" 4.949355715513235 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.949355715513235 "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" [ "Pb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 14.724400758507281 "source-unit" "angstrom^3" "source-std-uncert-value" 1.6661153732739382 } "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" [ "fcc" ] } "host-a" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355715513235 "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" [ "Pb" ] } } ]