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: Na bcc MEAM_LAMMPS_KimKoLee_2020_Na__MO_321355778754_002 [4.195095829665661] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[20.97547915 0. 0. ] [ 0. 20.97547915 0. ] [ 0. 0. 20.97547915]] Unrelaxed Cell Vector: [20.975479148328304, 0.0, 20.975479148328304, 0.0, 0.0, 20.975479148328304] Unrelaxed Cell Energy: -278.2417995997899 Energy of Unrelaxed Cell With Vacancy: -278.2417995997899 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:31 -276.704111* 0.0689 FIRE: 1 13:20:31 -276.704628* 0.0685 FIRE: 2 13:20:31 -276.705649* 0.0677 FIRE: 3 13:20:31 -276.707151* 0.0665 FIRE: 4 13:20:31 -276.709099* 0.0649 FIRE: 5 13:20:31 -276.711449* 0.0630 FIRE: 6 13:20:31 -276.714146* 0.0606 FIRE: 7 13:20:31 -276.717130* 0.0580 FIRE: 8 13:20:31 -276.720687* 0.0546 FIRE: 9 13:20:31 -276.724817* 0.0506 FIRE: 10 13:20:31 -276.729470* 0.0456 FIRE: 11 13:20:31 -276.734526* 0.0397 FIRE: 12 13:20:31 -276.739769* 0.0328 FIRE: 13 13:20:31 -276.744888* 0.0249 FIRE: 14 13:20:31 -276.749491* 0.0162 FIRE: 15 13:20:31 -276.753172* 0.0145 FIRE: 16 13:20:31 -276.755626* 0.0122 FIRE: 17 13:20:31 -276.756752* 0.0108 FIRE: 18 13:20:31 -276.756675* 0.0152 FIRE: 19 13:20:31 -276.756773* 0.0150 FIRE: 20 13:20:31 -276.756963* 0.0145 FIRE: 21 13:20:31 -276.757236* 0.0139 FIRE: 22 13:20:31 -276.757575* 0.0130 FIRE: 23 13:20:31 -276.757962* 0.0119 FIRE: 24 13:20:31 -276.758376* 0.0107 FIRE: 25 13:20:31 -276.758796* 0.0093 FIRE: 26 13:20:31 -276.759240* 0.0076 FIRE: 27 13:20:31 -276.759675* 0.0056 FIRE: 28 13:20:31 -276.760055* 0.0032 FIRE: 29 13:20:31 -276.760325* 0.0017 FIRE: 30 13:20:31 -276.760441* 0.0021 FIRE: 31 13:20:31 -276.760403* 0.0044 FIRE: 32 13:20:31 -276.760409* 0.0044 FIRE: 33 13:20:31 -276.760421* 0.0043 FIRE: 34 13:20:31 -276.760437* 0.0041 FIRE: 35 13:20:31 -276.760458* 0.0039 FIRE: 36 13:20:31 -276.760482* 0.0037 FIRE: 37 13:20:31 -276.760508* 0.0034 FIRE: 38 13:20:31 -276.760534* 0.0031 FIRE: 39 13:20:31 -276.760563* 0.0027 FIRE: 40 13:20:31 -276.760592* 0.0022 FIRE: 41 13:20:31 -276.760619* 0.0017 FIRE: 42 13:20:31 -276.760641* 0.0010 FIRE: 43 13:20:31 -276.760654* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.367795 Iterations: 388 Function evaluations: 703 Current VFE: 0.367795488103809 Energy of Supercell: -278.2417995997899 Unrelaxed Cell Volume: 9228.596778641144 Current Relaxed Cell Volume: 9216.791195678434 Current Relaxation Volume: 11.805582962710105 Current Cell: [[2.09665309e+01 0.00000000e+00 0.00000000e+00] [4.44350486e-05 2.09665323e+01 0.00000000e+00] [4.73392619e-05 5.34974493e-05 2.09665302e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:41 -276.761037* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.367795 Iterations: 247 Function evaluations: 470 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:47 -276.761037* 0.0009 FIRE: 1 13:20:47 -276.761037* 0.0009 FIRE: 2 13:20:47 -276.761038* 0.0009 FIRE: 3 13:20:47 -276.761039* 0.0009 FIRE: 4 13:20:47 -276.761040* 0.0009 FIRE: 5 13:20:47 -276.761041* 0.0009 FIRE: 6 13:20:47 -276.761043* 0.0009 FIRE: 7 13:20:47 -276.761044* 0.0008 FIRE: 8 13:20:47 -276.761046* 0.0008 FIRE: 9 13:20:47 -276.761049* 0.0008 FIRE: 10 13:20:47 -276.761052* 0.0007 FIRE: 11 13:20:47 -276.761055* 0.0007 FIRE: 12 13:20:47 -276.761059* 0.0006 FIRE: 13 13:20:47 -276.761063* 0.0005 FIRE: 14 13:20:47 -276.761068* 0.0005 FIRE: 15 13:20:47 -276.761073* 0.0004 FIRE: 16 13:20:47 -276.761077* 0.0003 FIRE: 17 13:20:47 -276.761082* 0.0002 FIRE: 18 13:20:47 -276.761086* 0.0002 FIRE: 19 13:20:47 -276.761090* 0.0001 FIRE: 20 13:20:47 -276.761091* 0.0001 Optimization terminated successfully. Current function value: 0.367742 Iterations: 294 Function evaluations: 603 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.3677415356958704 Vacancy Formation Energy (unrelaxed): 0.42472115573713154 Unrelaxed Cell Volume: 9228.596778641144 Relaxed Cell Volume: 9216.791195678434 Relaxation Volume: 11.805582962710105 Relaxed Cell Vector: [20.966452119125023, 6.447188362597415e-05, 20.9664531136045, 2.9707077457426973e-05, 2.033405196261859e-05, 20.96645297734242] Unrelaxed Cell Vector: [20.975479148328304, 0.0, 20.975479148328304, 0.0, 0.0, 20.975479148328304] Relaxed Cell: [[2.09664521e+01 0.00000000e+00 0.00000000e+00] [6.44718836e-05 2.09664531e+01 0.00000000e+00] [2.97070775e-05 2.03340520e-05 2.09664530e+01]] Unrelaxed Cell: [[20.97547915 0. 0. ] [ 0. 20.97547915 0. ] [ 0. 0. 20.97547915]] Supercell Size: 6 Unrelaxed Cell: [[25.17057498 0. 0. ] [ 0. 25.17057498 0. ] [ 0. 0. 25.17057498]] Unrelaxed Cell Vector: [25.170574977993965, 0.0, 25.170574977993965, 0.0, 0.0, 25.170574977993965] Unrelaxed Cell Energy: -480.80182970842435 Energy of Unrelaxed Cell With Vacancy: -480.80182970842435 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:59 -479.264141* 0.0689 FIRE: 1 13:20:59 -479.264658* 0.0685 FIRE: 2 13:20:59 -479.265679* 0.0677 FIRE: 3 13:20:59 -479.267181* 0.0665 FIRE: 4 13:20:59 -479.269129* 0.0649 FIRE: 5 13:20:59 -479.271479* 0.0630 FIRE: 6 13:20:59 -479.274176* 0.0606 FIRE: 7 13:20:59 -479.277161* 0.0580 FIRE: 8 13:20:59 -479.280717* 0.0546 FIRE: 9 13:20:59 -479.284847* 0.0506 FIRE: 10 13:20:59 -479.289501* 0.0456 FIRE: 11 13:20:59 -479.294556* 0.0397 FIRE: 12 13:20:59 -479.299800* 0.0328 FIRE: 13 13:20:59 -479.304920* 0.0249 FIRE: 14 13:20:59 -479.309524* 0.0162 FIRE: 15 13:20:59 -479.313207* 0.0145 FIRE: 16 13:20:59 -479.315663* 0.0122 FIRE: 17 13:20:59 -479.316791* 0.0108 FIRE: 18 13:20:59 -479.316718* 0.0152 FIRE: 19 13:20:59 -479.316816* 0.0150 FIRE: 20 13:20:59 -479.317007* 0.0145 FIRE: 21 13:20:59 -479.317281* 0.0139 FIRE: 22 13:20:59 -479.317622* 0.0130 FIRE: 23 13:20:59 -479.318011* 0.0119 FIRE: 24 13:20:59 -479.318429* 0.0107 FIRE: 25 13:20:59 -479.318854* 0.0093 FIRE: 26 13:20:59 -479.319305* 0.0076 FIRE: 27 13:20:59 -479.319751* 0.0056 FIRE: 28 13:20:59 -479.320149* 0.0032 FIRE: 29 13:20:59 -479.320448* 0.0018 FIRE: 30 13:20:59 -479.320610* 0.0020 FIRE: 31 13:20:59 -479.320636* 0.0044 FIRE: 32 13:20:59 -479.320643* 0.0043 FIRE: 33 13:20:59 -479.320657* 0.0042 FIRE: 34 13:20:59 -479.320677* 0.0041 FIRE: 35 13:20:59 -479.320702* 0.0039 FIRE: 36 13:20:59 -479.320732* 0.0037 FIRE: 37 13:20:59 -479.320763* 0.0034 FIRE: 38 13:20:59 -479.320797* 0.0031 FIRE: 39 13:21:00 -479.320834* 0.0027 FIRE: 40 13:21:00 -479.320872* 0.0022 FIRE: 41 13:21:00 -479.320910* 0.0017 FIRE: 42 13:21:00 -479.320945* 0.0011 FIRE: 43 13:21:00 -479.320973* 0.0011 FIRE: 44 13:21:00 -479.320995* 0.0012 FIRE: 45 13:21:00 -479.321012* 0.0013 FIRE: 46 13:21:00 -479.321029* 0.0014 FIRE: 47 13:21:00 -479.321050* 0.0013 FIRE: 48 13:21:00 -479.321074* 0.0012 FIRE: 49 13:21:00 -479.321098* 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.367538 Iterations: 269 Function evaluations: 523 Current VFE: 0.36753757162449574 Energy of Supercell: -480.80182970842435 Unrelaxed Cell Volume: 15947.015233491882 Current Relaxed Cell Volume: 15935.086520264658 Current Relaxation Volume: 11.928713227223852 Current Cell: [[2.51642967e+01 0.00000000e+00 0.00000000e+00] [6.46807306e-05 2.51642974e+01 0.00000000e+00] [4.87035352e-06 6.17049939e-05 2.51642980e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:10 -479.321325* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.367538 Iterations: 189 Function evaluations: 399 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:19 -479.321325* 0.0008 FIRE: 1 13:21:19 -479.321325* 0.0008 FIRE: 2 13:21:19 -479.321326* 0.0008 FIRE: 3 13:21:19 -479.321327* 0.0007 FIRE: 4 13:21:19 -479.321328* 0.0007 FIRE: 5 13:21:19 -479.321330* 0.0007 FIRE: 6 13:21:19 -479.321331* 0.0006 FIRE: 7 13:21:19 -479.321333* 0.0006 FIRE: 8 13:21:19 -479.321335* 0.0005 FIRE: 9 13:21:19 -479.321338* 0.0005 FIRE: 10 13:21:19 -479.321340* 0.0004 FIRE: 11 13:21:19 -479.321343* 0.0003 FIRE: 12 13:21:19 -479.321345* 0.0002 FIRE: 13 13:21:19 -479.321347* 0.0002 FIRE: 14 13:21:19 -479.321349* 0.0001 FIRE: 15 13:21:19 -479.321349* 0.0002 FIRE: 16 13:21:19 -479.321349* 0.0002 FIRE: 17 13:21:19 -479.321349* 0.0002 FIRE: 18 13:21:19 -479.321349* 0.0002 FIRE: 19 13:21:19 -479.321349* 0.0002 FIRE: 20 13:21:19 -479.321349* 0.0002 Optimization terminated successfully. Current function value: 0.367513 Iterations: 295 Function evaluations: 604 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.36751333691756827 Vacancy Formation Energy (unrelaxed): 0.4247211557373589 Unrelaxed Cell Volume: 15947.015233491882 Relaxed Cell Volume: 15935.086520264658 Relaxation Volume: 11.928713227223852 Relaxed Cell Vector: [25.16431384371805, 1.6262320244912764e-08, 25.16431379580912, 9.836226577282051e-06, 6.320862808993363e-07, 25.16431385968241] Unrelaxed Cell Vector: [25.170574977993965, 0.0, 25.170574977993965, 0.0, 0.0, 25.170574977993965] Relaxed Cell: [[2.51643138e+01 0.00000000e+00 0.00000000e+00] [1.62623202e-08 2.51643138e+01 0.00000000e+00] [9.83622658e-06 6.32086281e-07 2.51643139e+01]] Unrelaxed Cell: [[25.17057498 0. 0. ] [ 0. 25.17057498 0. ] [ 0. 0. 25.17057498]] Supercell Size: 7 Unrelaxed Cell: [[29.36567081 0. 0. ] [ 0. 29.36567081 0. ] [ 0. 0. 29.36567081]] Unrelaxed Cell Vector: [29.365670807659626, 0.0, 29.365670807659626, 0.0, 0.0, 29.365670807659626] Unrelaxed Cell Energy: -763.4954981017677 Energy of Unrelaxed Cell With Vacancy: -763.4954981017677 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:29 -761.957810* 0.0689 FIRE: 1 13:21:29 -761.958326* 0.0685 FIRE: 2 13:21:29 -761.959348* 0.0677 FIRE: 3 13:21:29 -761.960850* 0.0665 FIRE: 4 13:21:29 -761.962798* 0.0649 FIRE: 5 13:21:29 -761.965147* 0.0630 FIRE: 6 13:21:29 -761.967844* 0.0606 FIRE: 7 13:21:29 -761.970829* 0.0580 FIRE: 8 13:21:29 -761.974385* 0.0546 FIRE: 9 13:21:29 -761.978515* 0.0506 FIRE: 10 13:21:29 -761.983169* 0.0456 FIRE: 11 13:21:29 -761.988225* 0.0397 FIRE: 12 13:21:29 -761.993469* 0.0328 FIRE: 13 13:21:29 -761.998588* 0.0249 FIRE: 14 13:21:29 -762.003192* 0.0162 FIRE: 15 13:21:29 -762.006876* 0.0145 FIRE: 16 13:21:29 -762.009331* 0.0122 FIRE: 17 13:21:29 -762.010460* 0.0108 FIRE: 18 13:21:29 -762.010387* 0.0152 FIRE: 19 13:21:29 -762.010486* 0.0150 FIRE: 20 13:21:29 -762.010677* 0.0145 FIRE: 21 13:21:29 -762.010950* 0.0139 FIRE: 22 13:21:29 -762.011291* 0.0130 FIRE: 23 13:21:29 -762.011680* 0.0119 FIRE: 24 13:21:29 -762.012098* 0.0107 FIRE: 25 13:21:30 -762.012523* 0.0093 FIRE: 26 13:21:30 -762.012974* 0.0076 FIRE: 27 13:21:30 -762.013421* 0.0056 FIRE: 28 13:21:30 -762.013819* 0.0032 FIRE: 29 13:21:30 -762.014119* 0.0018 FIRE: 30 13:21:30 -762.014284* 0.0020 FIRE: 31 13:21:30 -762.014316* 0.0044 FIRE: 32 13:21:30 -762.014323* 0.0043 FIRE: 33 13:21:30 -762.014338* 0.0042 FIRE: 34 13:21:30 -762.014359* 0.0041 FIRE: 35 13:21:30 -762.014385* 0.0039 FIRE: 36 13:21:30 -762.014416* 0.0037 FIRE: 37 13:21:30 -762.014450* 0.0034 FIRE: 38 13:21:30 -762.014485* 0.0031 FIRE: 39 13:21:30 -762.014525* 0.0027 FIRE: 40 13:21:30 -762.014567* 0.0022 FIRE: 41 13:21:30 -762.014610* 0.0017 FIRE: 42 13:21:30 -762.014650* 0.0011 FIRE: 43 13:21:30 -762.014687* 0.0011 FIRE: 44 13:21:30 -762.014718* 0.0012 FIRE: 45 13:21:30 -762.014747* 0.0013 FIRE: 46 13:21:30 -762.014776* 0.0014 FIRE: 47 13:21:30 -762.014811* 0.0013 FIRE: 48 13:21:30 -762.014851* 0.0012 FIRE: 49 13:21:30 -762.014890* 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.367499 Iterations: 247 Function evaluations: 503 Current VFE: 0.3674985691297934 Energy of Supercell: -763.4954981017677 Unrelaxed Cell Volume: 25323.269560591325 Current Relaxed Cell Volume: 25311.354788913304 Current Relaxation Volume: 11.91477167802077 Current Cell: [[ 2.93610679e+01 0.00000000e+00 0.00000000e+00] [-6.35290372e-06 2.93610606e+01 0.00000000e+00] [ 2.44847702e-05 8.51057593e-05 2.93610650e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:39 -762.015032* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.367499 Iterations: 233 Function evaluations: 452 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:45 -762.015032* 0.0008 FIRE: 1 13:21:45 -762.015033* 0.0008 FIRE: 2 13:21:45 -762.015033* 0.0008 FIRE: 3 13:21:45 -762.015035* 0.0007 FIRE: 4 13:21:45 -762.015036* 0.0007 FIRE: 5 13:21:45 -762.015038* 0.0007 FIRE: 6 13:21:45 -762.015040* 0.0006 FIRE: 7 13:21:45 -762.015042* 0.0006 FIRE: 8 13:21:45 -762.015044* 0.0005 FIRE: 9 13:21:45 -762.015047* 0.0005 FIRE: 10 13:21:45 -762.015050* 0.0004 FIRE: 11 13:21:45 -762.015054* 0.0004 FIRE: 12 13:21:45 -762.015057* 0.0003 FIRE: 13 13:21:45 -762.015060* 0.0002 FIRE: 14 13:21:45 -762.015063* 0.0002 FIRE: 15 13:21:45 -762.015065* 0.0002 FIRE: 16 13:21:45 -762.015067* 0.0003 FIRE: 17 13:21:45 -762.015068* 0.0004 FIRE: 18 13:21:45 -762.015070* 0.0005 FIRE: 19 13:21:45 -762.015072* 0.0005 FIRE: 20 13:21:45 -762.015074* 0.0004 Optimization terminated successfully. Current function value: 0.367457 Iterations: 244 Function evaluations: 525 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.3674565160886232 Vacancy Formation Energy (unrelaxed): 0.4247211557370747 Unrelaxed Cell Volume: 25323.269560591325 Relaxed Cell Volume: 25311.354788913304 Relaxation Volume: 11.91477167802077 Relaxed Cell Vector: [29.361074660762707, -1.0763713841220774e-05, 29.361074650582694, 2.584410099763028e-05, 6.618689230957124e-07, 29.36107294655844] Unrelaxed Cell Vector: [29.365670807659626, 0.0, 29.365670807659626, 0.0, 0.0, 29.365670807659626] Relaxed Cell: [[ 2.93610747e+01 0.00000000e+00 0.00000000e+00] [-1.07637138e-05 2.93610747e+01 0.00000000e+00] [ 2.58441010e-05 6.61868923e-07 2.93610729e+01]] Unrelaxed Cell: [[29.36567081 0. 0. ] [ 0. 29.36567081 0. ] [ 0. 0. 29.36567081]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.42472115573713154, 0.4247211557373589, 0.4247211557370747] Formation Energy By Size: [0.3677415356958704, 0.36751333691756827, 0.3674565160886232] Relaxation Volume By Size: [11.805582962710105, 11.928713227223852, 11.91477167802077] [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: [0.42472116 0.42472116] Fitting Results: (array([ 4.24721156e-01, -6.74786051e-11]), 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: [0.36774154 0.36751334] Fitting Results: (array([0.36719988, 0.06770733]), 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: [11.80558296 11.92871323] Fitting Results: (array([ 12.09784821, -36.53315541]), 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: [0.42472116 0.42472116] Fitting Results: (array([4.24721156e-01, 1.65831836e-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: [0.36751334 0.36745652] Fitting Results: (array([0.36735988, 0.03314757]), 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: [11.92871323 11.91477168] Fitting Results: (array([11.89106007, 8.13308266]), 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: [0.42472116 0.42472116 0.42472116] Fitting Results: (array([4.24721156e-01, 2.42432678e-13]), array([4.52377301e-26]), 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: [0.36774154 0.36751334 0.36745652] Fitting Results: (array([0.3672716 , 0.05767588]), array([9.92928867e-10]), 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: [11.80558296 11.92871323 11.91477168] Fitting Results: (array([ 12.00514559, -23.56815481]), array([0.00165858]), 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: [0.42472116 0.42472116 0.42472116] Fitting Results: (array([ 4.24721156e-01, 1.41690433e-09, -6.03924931e-09]), 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: [0.36774154 0.36751334 0.36745652] Fitting Results: (array([ 0.36752762, -0.15220597, 0.89472923]), 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: [11.80558296 11.92871323 11.91477168] Fitting Results: (array([ 11.67426605, 247.6904713 , -1156.37928602]), 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: [0.42472116 0.42472116 0.42472116] Fitting Results: (array([ 4.24721156e-01, 7.36521798e-10, -1.41575488e-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: [0.36774154 0.36751334 0.36745652] Fitting Results: (array([ 0.36748159, -0.05140567, 2.09747471]), 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: [11.80558296 11.92871323 11.91477168] Fitting Results: (array([ 11.73375364, 117.4126465 , -2710.84953257]), 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: [0.42472116 0.42472116 0.42472116] Fitting Results: (array([ 4.24721156e-01, 5.11961140e-10, -4.58785487e-08]), 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: [0.36774154 0.36751334 0.36745652] Fitting Results: (array([ 0.36745162, -0.01813647, 6.7970167 ]), 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: [11.80558296 11.92871323 11.91477168] Fitting Results: (array([ 11.77248889, 74.41437268, -8784.7016371 ]), 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: [[0.42472115573767133, 0.42472115573659136], [0.4247211557371873], [0.42472115573545904], [0.42472115573576974], [0.42472115573597224]] Formation Energy Fits By Size: [[0.3671998770572632, 0.3673598759386063], [0.36727160416725885], [0.36752761670130485], [0.36748158916757195], [0.3674516184164409]] Relaxation Volume Fits By Size: [[12.097848205951532, 11.891060066777733], [12.005145585284392], [11.674266049901975], [11.733753641136879], [11.772488886058818]] [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" 0.42472115573659136 "source-unit" "eV" "source-std-uncert-value" 4.2053041170220254e-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" [ "bcc" ] } "host-a" { "source-value" 4.195095829665661 "source-unit" "angstrom" } "host-b" { "source-value" 4.195095829665661 "source-unit" "angstrom" } "host-c" { "source-value" 4.195095829665661 "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" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1129671983991645 "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" 4.195095829665661 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.195095829665661 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.195095829665661 "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" [ "Na" ] } } { "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" 0.3673598759386063 "source-unit" "eV" "source-std-uncert-value" 0.00017293184132007928 } "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" 4.195095829665661 "source-unit" "angstrom" } "host-b" { "source-value" 4.195095829665661 "source-unit" "angstrom" } "host-c" { "source-value" 4.195095829665661 "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" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1129671983991645 "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" 4.195095829665661 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.195095829665661 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.195095829665661 "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" [ "Na" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 11.891060066777733 "source-unit" "angstrom^3" "source-std-uncert-value" 0.2182062992392208 } "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" 4.195095829665661 "source-unit" "angstrom" } "host-b" { "source-value" 4.195095829665661 "source-unit" "angstrom" } "host-c" { "source-value" 4.195095829665661 "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" [ "Na" ] } } ]