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: Ag fcc MEAM_LAMMPS_LeeShimBaskes_2003_Ag__MO_969318541747_001 [4.07293501496315] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.29174006 0. 0. ] [ 0. 16.29174006 0. ] [ 0. 0. 16.29174006]] Unrelaxed Cell Vector: [16.2917400598526, 0.0, 16.2917400598526, 0.0, 0.0, 16.2917400598526] Unrelaxed Cell Energy: -729.600000022847 Energy of Unrelaxed Cell With Vacancy: -729.600000022847 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:11 -725.788232* 0.0704 FIRE: 1 18:58:11 -725.789182* 0.0682 FIRE: 2 18:58:11 -725.790958* 0.0638 FIRE: 3 18:58:11 -725.793335* 0.0573 FIRE: 4 18:58:11 -725.796018* 0.0490 FIRE: 5 18:58:11 -725.798684* 0.0391 FIRE: 6 18:58:11 -725.801037* 0.0281 FIRE: 7 18:58:11 -725.802847* 0.0163 FIRE: 8 18:58:11 -725.804073* 0.0111 FIRE: 9 18:58:11 -725.804524* 0.0095 FIRE: 10 18:58:11 -725.804548* 0.0093 FIRE: 11 18:58:11 -725.804594* 0.0089 FIRE: 12 18:58:11 -725.804660* 0.0084 FIRE: 13 18:58:11 -725.804741* 0.0076 FIRE: 14 18:58:11 -725.804834* 0.0067 FIRE: 15 18:58:11 -725.804931* 0.0058 FIRE: 16 18:58:11 -725.805029* 0.0048 FIRE: 17 18:58:11 -725.805130* 0.0039 FIRE: 18 18:58:11 -725.805228* 0.0034 FIRE: 19 18:58:11 -725.805311* 0.0031 FIRE: 20 18:58:11 -725.805371* 0.0026 FIRE: 21 18:58:11 -725.805402* 0.0038 FIRE: 22 18:58:11 -725.805408* 0.0050 FIRE: 23 18:58:11 -725.805410* 0.0050 FIRE: 24 18:58:11 -725.805414* 0.0048 FIRE: 25 18:58:11 -725.805419* 0.0047 FIRE: 26 18:58:11 -725.805426* 0.0044 FIRE: 27 18:58:11 -725.805434* 0.0041 FIRE: 28 18:58:11 -725.805443* 0.0038 FIRE: 29 18:58:11 -725.805451* 0.0034 FIRE: 30 18:58:11 -725.805460* 0.0029 FIRE: 31 18:58:11 -725.805469* 0.0023 FIRE: 32 18:58:11 -725.805476* 0.0017 FIRE: 33 18:58:11 -725.805481* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.943042 Iterations: 487 Function evaluations: 853 Current VFE: 0.9430417549658614 Energy of Supercell: -729.600000022847 Unrelaxed Cell Volume: 4324.166585224458 Current Relaxed Cell Volume: 4319.814287772217 Current Relaxation Volume: 4.352297452241146 Current Cell: [[1.62862726e+01 0.00000000e+00 0.00000000e+00] [1.60850924e-07 1.62862725e+01 0.00000000e+00] [2.39226053e-07 4.40709752e-08 1.62862719e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:18 -725.806958* 0.0024 FIRE: 1 18:58:18 -725.806959* 0.0023 FIRE: 2 18:58:18 -725.806961* 0.0022 FIRE: 3 18:58:18 -725.806964* 0.0019 FIRE: 4 18:58:18 -725.806966* 0.0016 FIRE: 5 18:58:18 -725.806969* 0.0012 FIRE: 6 18:58:18 -725.806972* 0.0008 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.943028 Iterations: 145 Function evaluations: 325 Current VFE: 0.9430283754034008 Energy of Supercell: -729.600000022847 Unrelaxed Cell Volume: 4324.166585224458 Current Relaxed Cell Volume: 4319.801842657009 Current Relaxation Volume: 4.364742567448957 Current Cell: [[1.62862569e+01 0.00000000e+00 0.00000000e+00] [1.63783920e-07 1.62862567e+01 0.00000000e+00] [2.37694628e-07 4.48148065e-08 1.62862564e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:21 -725.806972* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.943028 Iterations: 120 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:23 -725.806972* 0.0008 FIRE: 1 18:58:23 -725.806972* 0.0008 FIRE: 2 18:58:23 -725.806972* 0.0007 FIRE: 3 18:58:23 -725.806973* 0.0007 FIRE: 4 18:58:23 -725.806974* 0.0006 FIRE: 5 18:58:23 -725.806975* 0.0005 FIRE: 6 18:58:23 -725.806975* 0.0004 FIRE: 7 18:58:23 -725.806976* 0.0003 FIRE: 8 18:58:23 -725.806977* 0.0002 FIRE: 9 18:58:23 -725.806977* 0.0001 FIRE: 10 18:58:23 -725.806978* 0.0001 FIRE: 11 18:58:23 -725.806978* 0.0002 FIRE: 12 18:58:23 -725.806978* 0.0002 FIRE: 13 18:58:23 -725.806978* 0.0002 FIRE: 14 18:58:23 -725.806978* 0.0002 FIRE: 15 18:58:23 -725.806978* 0.0002 FIRE: 16 18:58:23 -725.806978* 0.0001 FIRE: 17 18:58:23 -725.806978* 0.0001 FIRE: 18 18:58:23 -725.806978* 0.0001 FIRE: 19 18:58:23 -725.806978* 0.0001 FIRE: 20 18:58:23 -725.806978* 0.0001 Optimization terminated successfully. Current function value: 0.943022 Iterations: 186 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.9430221777816996 Vacancy Formation Energy (unrelaxed): 0.9617675593729018 Unrelaxed Cell Volume: 4324.166585224458 Relaxed Cell Volume: 4319.801842657009 Relaxation Volume: 4.364742567448957 Relaxed Cell Vector: [16.286244366482382, 1.679501413401255e-07, 16.286244037687293, 2.406685198517539e-07, 4.59634074956002e-08, 16.2862441419093] Unrelaxed Cell Vector: [16.2917400598526, 0.0, 16.2917400598526, 0.0, 0.0, 16.2917400598526] Relaxed Cell: [[1.62862444e+01 0.00000000e+00 0.00000000e+00] [1.67950141e-07 1.62862440e+01 0.00000000e+00] [2.40668520e-07 4.59634075e-08 1.62862441e+01]] Unrelaxed Cell: [[16.29174006 0. 0. ] [ 0. 16.29174006 0. ] [ 0. 0. 16.29174006]] Supercell Size: 5 Unrelaxed Cell: [[20.36467507 0. 0. ] [ 0. 20.36467507 0. ] [ 0. 0. 20.36467507]] Unrelaxed Cell Vector: [20.36467507481575, 0.0, 20.36467507481575, 0.0, 0.0, 20.36467507481575] Unrelaxed Cell Energy: -1425.0000000446207 Energy of Unrelaxed Cell With Vacancy: -1425.0000000446207 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:28 -1421.188232* 0.0704 FIRE: 1 18:58:28 -1421.189182* 0.0682 FIRE: 2 18:58:28 -1421.190958* 0.0638 FIRE: 3 18:58:28 -1421.193335* 0.0573 FIRE: 4 18:58:28 -1421.196018* 0.0490 FIRE: 5 18:58:28 -1421.198686* 0.0391 FIRE: 6 18:58:28 -1421.201041* 0.0281 FIRE: 7 18:58:28 -1421.202858* 0.0163 FIRE: 8 18:58:28 -1421.204104* 0.0116 FIRE: 9 18:58:28 -1421.204605* 0.0100 FIRE: 10 18:58:28 -1421.204632* 0.0098 FIRE: 11 18:58:28 -1421.204684* 0.0095 FIRE: 12 18:58:28 -1421.204758* 0.0090 FIRE: 13 18:58:28 -1421.204851* 0.0084 FIRE: 14 18:58:28 -1421.204958* 0.0077 FIRE: 15 18:58:28 -1421.205072* 0.0069 FIRE: 16 18:58:28 -1421.205189* 0.0059 FIRE: 17 18:58:28 -1421.205314* 0.0049 FIRE: 18 18:58:28 -1421.205441* 0.0037 FIRE: 19 18:58:28 -1421.205561* 0.0034 FIRE: 20 18:58:28 -1421.205665* 0.0030 FIRE: 21 18:58:28 -1421.205746* 0.0039 FIRE: 22 18:58:28 -1421.205807* 0.0053 FIRE: 23 18:58:28 -1421.205854* 0.0060 FIRE: 24 18:58:28 -1421.205895* 0.0059 FIRE: 25 18:58:28 -1421.205929* 0.0048 FIRE: 26 18:58:28 -1421.205946* 0.0028 FIRE: 27 18:58:28 -1421.205950* 0.0027 FIRE: 28 18:58:28 -1421.205956* 0.0026 FIRE: 29 18:58:28 -1421.205965* 0.0023 FIRE: 30 18:58:28 -1421.205975* 0.0020 FIRE: 31 18:58:28 -1421.205986* 0.0017 FIRE: 32 18:58:28 -1421.205996* 0.0013 FIRE: 33 18:58:28 -1421.206005* 0.0008 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.943232 Iterations: 404 Function evaluations: 735 Current VFE: 0.9432322243228555 Energy of Supercell: -1425.0000000446207 Unrelaxed Cell Volume: 8445.63786176651 Current Relaxed Cell Volume: 8441.273255671122 Current Relaxation Volume: 4.364606095388808 Current Cell: [[2.03611657e+01 0.00000000e+00 0.00000000e+00] [7.91072208e-05 2.03611668e+01 0.00000000e+00] [2.98828132e-05 3.96101655e-05 2.03611667e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:37 -1421.206768* 0.0016 FIRE: 1 18:58:37 -1421.206769* 0.0016 FIRE: 2 18:58:37 -1421.206771* 0.0014 FIRE: 3 18:58:37 -1421.206774* 0.0012 FIRE: 4 18:58:37 -1421.206778* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.943222 Iterations: 277 Function evaluations: 536 Current VFE: 0.9432222339928558 Energy of Supercell: -1425.0000000446207 Unrelaxed Cell Volume: 8445.63786176651 Current Relaxed Cell Volume: 8441.269473079741 Current Relaxation Volume: 4.368388686769322 Current Cell: [[ 2.03611637e+01 0.00000000e+00 0.00000000e+00] [-4.31986029e-07 2.03611639e+01 0.00000000e+00] [-1.63372368e-07 2.25934165e-07 2.03611625e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:41 -1421.206778* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.943222 Iterations: 131 Function evaluations: 305 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:43 -1421.206778* 0.0009 FIRE: 1 18:58:43 -1421.206778* 0.0008 FIRE: 2 18:58:43 -1421.206779* 0.0008 FIRE: 3 18:58:43 -1421.206781* 0.0006 FIRE: 4 18:58:43 -1421.206783* 0.0005 FIRE: 5 18:58:43 -1421.206784* 0.0004 FIRE: 6 18:58:43 -1421.206786* 0.0003 FIRE: 7 18:58:43 -1421.206787* 0.0003 FIRE: 8 18:58:43 -1421.206788* 0.0003 FIRE: 9 18:58:43 -1421.206788* 0.0005 FIRE: 10 18:58:43 -1421.206788* 0.0005 FIRE: 11 18:58:43 -1421.206788* 0.0005 FIRE: 12 18:58:43 -1421.206789* 0.0005 FIRE: 13 18:58:43 -1421.206789* 0.0005 FIRE: 14 18:58:43 -1421.206789* 0.0004 FIRE: 15 18:58:43 -1421.206789* 0.0004 FIRE: 16 18:58:43 -1421.206789* 0.0004 FIRE: 17 18:58:43 -1421.206789* 0.0003 FIRE: 18 18:58:43 -1421.206789* 0.0002 FIRE: 19 18:58:43 -1421.206789* 0.0002 FIRE: 20 18:58:43 -1421.206789* 0.0001 Optimization terminated successfully. Current function value: 0.943211 Iterations: 181 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9432106052220206 Vacancy Formation Energy (unrelaxed): 0.9617675593729018 Unrelaxed Cell Volume: 8445.63786176651 Relaxed Cell Volume: 8441.269473079741 Relaxation Volume: 4.368388686769322 Relaxed Cell Vector: [20.36116107588262, -4.288286765849317e-07, 20.36116055556505, -1.6464251419753175e-07, 2.3242952561144015e-07, 20.36116062891865] Unrelaxed Cell Vector: [20.36467507481575, 0.0, 20.36467507481575, 0.0, 0.0, 20.36467507481575] Relaxed Cell: [[ 2.03611611e+01 0.00000000e+00 0.00000000e+00] [-4.28828677e-07 2.03611606e+01 0.00000000e+00] [-1.64642514e-07 2.32429526e-07 2.03611606e+01]] Unrelaxed Cell: [[20.36467507 0. 0. ] [ 0. 20.36467507 0. ] [ 0. 0. 20.36467507]] Supercell Size: 6 Unrelaxed Cell: [[24.43761009 0. 0. ] [ 0. 24.43761009 0. ] [ 0. 0. 24.43761009]] Unrelaxed Cell Vector: [24.4376100897789, 0.0, 24.4376100897789, 0.0, 0.0, 24.4376100897789] Unrelaxed Cell Energy: -2462.4000000772203 Energy of Unrelaxed Cell With Vacancy: -2462.4000000772203 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:46 -2458.588233* 0.0704 FIRE: 1 18:58:46 -2458.589182* 0.0682 FIRE: 2 18:58:46 -2458.590958* 0.0638 FIRE: 3 18:58:46 -2458.593335* 0.0573 FIRE: 4 18:58:46 -2458.596018* 0.0490 FIRE: 5 18:58:46 -2458.598686* 0.0391 FIRE: 6 18:58:46 -2458.601041* 0.0281 FIRE: 7 18:58:46 -2458.602858* 0.0163 FIRE: 8 18:58:46 -2458.604104* 0.0116 FIRE: 9 18:58:46 -2458.604608* 0.0100 FIRE: 10 18:58:46 -2458.604635* 0.0098 FIRE: 11 18:58:46 -2458.604687* 0.0095 FIRE: 12 18:58:46 -2458.604763* 0.0090 FIRE: 13 18:58:46 -2458.604857* 0.0084 FIRE: 14 18:58:46 -2458.604964* 0.0077 FIRE: 15 18:58:46 -2458.605081* 0.0069 FIRE: 16 18:58:46 -2458.605200* 0.0060 FIRE: 17 18:58:46 -2458.605329* 0.0049 FIRE: 18 18:58:46 -2458.605461* 0.0037 FIRE: 19 18:58:46 -2458.605589* 0.0034 FIRE: 20 18:58:46 -2458.605703* 0.0030 FIRE: 21 18:58:46 -2458.605801* 0.0039 FIRE: 22 18:58:46 -2458.605882* 0.0053 FIRE: 23 18:58:46 -2458.605957* 0.0061 FIRE: 24 18:58:46 -2458.606031* 0.0060 FIRE: 25 18:58:46 -2458.606105* 0.0050 FIRE: 26 18:58:46 -2458.606164* 0.0030 FIRE: 27 18:58:46 -2458.606185* 0.0014 FIRE: 28 18:58:46 -2458.606188* 0.0014 FIRE: 29 18:58:46 -2458.606194* 0.0013 FIRE: 30 18:58:46 -2458.606201* 0.0012 FIRE: 31 18:58:46 -2458.606210* 0.0011 FIRE: 32 18:58:46 -2458.606219* 0.0010 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.943338 Iterations: 278 Function evaluations: 536 Current VFE: 0.943338367312208 Energy of Supercell: -2462.4000000772203 Unrelaxed Cell Volume: 14594.06222513254 Current Relaxed Cell Volume: 14589.692107653833 Current Relaxation Volume: 4.370117478707471 Current Cell: [[ 2.44351715e+01 0.00000000e+00 0.00000000e+00] [-1.32131444e-05 2.44351697e+01 0.00000000e+00] [ 5.33498288e-06 -9.76909450e-06 2.44351706e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:52 -2458.606662* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.943338 Iterations: 197 Function evaluations: 408 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:55 -2458.606662* 0.0010 FIRE: 1 18:58:55 -2458.606663* 0.0009 FIRE: 2 18:58:55 -2458.606666* 0.0009 FIRE: 3 18:58:55 -2458.606671* 0.0008 FIRE: 4 18:58:55 -2458.606676* 0.0007 FIRE: 5 18:58:55 -2458.606681* 0.0006 FIRE: 6 18:58:55 -2458.606685* 0.0005 FIRE: 7 18:58:55 -2458.606689* 0.0005 FIRE: 8 18:58:55 -2458.606693* 0.0004 FIRE: 9 18:58:55 -2458.606695* 0.0004 FIRE: 10 18:58:55 -2458.606695* 0.0005 FIRE: 11 18:58:55 -2458.606695* 0.0005 FIRE: 12 18:58:55 -2458.606696* 0.0005 FIRE: 13 18:58:55 -2458.606696* 0.0004 FIRE: 14 18:58:55 -2458.606696* 0.0004 FIRE: 15 18:58:55 -2458.606696* 0.0004 FIRE: 16 18:58:55 -2458.606696* 0.0003 FIRE: 17 18:58:55 -2458.606696* 0.0003 FIRE: 18 18:58:55 -2458.606697* 0.0002 FIRE: 19 18:58:55 -2458.606697* 0.0002 FIRE: 20 18:58:55 -2458.606697* 0.0001 Optimization terminated successfully. Current function value: 0.943303 Iterations: 245 Function evaluations: 523 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9433031213129652 Vacancy Formation Energy (unrelaxed): 0.9617675593744934 Unrelaxed Cell Volume: 14594.06222513254 Relaxed Cell Volume: 14589.692107653833 Relaxation Volume: 4.370117478707471 Relaxed Cell Vector: [24.43517035652581, -2.733890772830583e-06, 24.435171386048772, 9.16106461540463e-06, -3.358869479441123e-06, 24.43517107754959] Unrelaxed Cell Vector: [24.4376100897789, 0.0, 24.4376100897789, 0.0, 0.0, 24.4376100897789] Relaxed Cell: [[ 2.44351704e+01 0.00000000e+00 0.00000000e+00] [-2.73389077e-06 2.44351714e+01 0.00000000e+00] [ 9.16106462e-06 -3.35886948e-06 2.44351711e+01]] Unrelaxed Cell: [[24.43761009 0. 0. ] [ 0. 24.43761009 0. ] [ 0. 0. 24.43761009]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.9617675593729018, 0.9617675593729018, 0.9617675593744934] Formation Energy By Size: [0.9430221777816996, 0.9432106052220206, 0.9433031213129652] Relaxation Volume By Size: [4.364742567448957, 4.368388686769322, 4.370117478707471] [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: [0.96176756 0.96176756] Fitting Results: (array([ 9.61767559e-01, -5.88656141e-18]), 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: [0.94302218 0.94321061] Fitting Results: (array([ 0.9434083, -0.0247118]), 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: [4.36474257 4.36838869] Fitting Results: (array([ 4.37221412, -0.47817958]), 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: [0.96176756 0.96176756] Fitting Results: (array([ 9.61767559e-01, -4.72233774e-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: [0.94321061 0.94330312] Fitting Results: (array([ 0.9434302 , -0.02744983]), 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: [4.36838869 4.37011748] Fitting Results: (array([ 4.37249219, -0.51293827]), 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: [0.96176756 0.96176756 0.96176756] Fitting Results: (array([ 9.61767559e-01, -1.20080659e-10]), array([7.73595695e-25]), 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: [0.94302218 0.94321061 0.94330312] Fitting Results: (array([ 0.94341793, -0.02540807]), array([2.60045727e-11]), 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: [4.36474257 4.36838869 4.37011748] Fitting Results: (array([ 4.37233642, -0.48701864]), array([4.19081794e-09]), 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: [0.96176756 0.96176756 0.96176756] Fitting Results: (array([ 9.61767559e-01, -2.52040926e-09, 8.33309767e-09]), 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: [0.94302218 0.94321061 0.94330312] Fitting Results: (array([ 0.9434479 , -0.03932484, 0.04831415]), 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: [4.36474257 4.36838869 4.37011748] Fitting Results: (array([ 4.37271686, -0.66368875, 0.61333655]), 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: [0.96176756 0.96176756 0.96176756] Fitting Results: (array([ 9.61767559e-01, -1.38698707e-09, 1.61079294e-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: [0.94302218 0.94321061 0.94330312] Fitting Results: (array([ 0.94344275, -0.03275342, 0.09339154]), 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: [4.36474257 4.36838869 4.37011748] Fitting Results: (array([ 4.37265143, -0.58026608, 1.18558335]), 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: [0.96176756 0.96176756 0.96176756] Fitting Results: (array([ 9.61767559e-01, -1.01467764e-09, 4.29497947e-08]), 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: [0.94302218 0.94321061 0.94330312] Fitting Results: (array([ 0.94343943, -0.03059482, 0.24901696]), 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: [4.36474257 4.36838869 4.37011748] Fitting Results: (array([ 4.37260927, -0.55286319, 3.16121087]), 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: [[0.9617675593729011, 0.9617675593766799], [0.9617675593745632], [0.9617675593797327], [0.9617675593788437], [0.9617675593782703]] Formation Energy Fits By Size: [[0.9434082995856355, 0.9434302038554717], [0.9434179333247849], [0.943447901345008], [0.9434427472862887], [0.9434394267059284]] Relaxation Volume Fits By Size: [[4.372214123433309, 4.372492192908226], [4.372336421451312], [4.372716858311798], [4.372651428767126], [4.3726092747923975]] [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" 0.9617675593766799 "source-unit" "eV" "source-std-uncert-value" 3.52459992427613e-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" 4.07293501496315 "source-unit" "angstrom" } "host-b" { "source-value" 4.07293501496315 "source-unit" "angstrom" } "host-c" { "source-value" 4.07293501496315 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.8500000000892967 "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" 4.07293501496315 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.07293501496315 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.07293501496315 "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" [ "Ag" ] } } { "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" 0.9434302038554717 "source-unit" "eV" "source-std-uncert-value" 3.9439594299480165e-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" 4.07293501496315 "source-unit" "angstrom" } "host-b" { "source-value" 4.07293501496315 "source-unit" "angstrom" } "host-c" { "source-value" 4.07293501496315 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.8500000000892967 "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" 4.07293501496315 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.07293501496315 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.07293501496315 "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" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.372492192908226 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0006373850492314396 } "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" 4.07293501496315 "source-unit" "angstrom" } "host-b" { "source-value" 4.07293501496315 "source-unit" "angstrom" } "host-c" { "source-value" 4.07293501496315 "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" [ "Ag" ] } } ]