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: Al fcc EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 [3.9946166351437573] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.97846654 0. 0. ] [ 0. 15.97846654 0. ] [ 0. 0. 15.97846654]] Unrelaxed Cell Vector: [15.97846654057503, 0.0, 15.97846654057503, 0.0, 0.0, 15.97846654057503] Unrelaxed Cell Energy: -840.9245643214376 Energy of Unrelaxed Cell With Vacancy: -840.9245643214376 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:45:49 -836.663350* 0.1036 FIRE: 1 16:45:49 -836.664946* 0.0995 FIRE: 2 16:45:49 -836.667878* 0.0916 FIRE: 3 16:45:49 -836.671675* 0.0801 FIRE: 4 16:45:49 -836.675747* 0.0657 FIRE: 5 16:45:49 -836.679496* 0.0489 FIRE: 6 16:45:49 -836.682494* 0.0309 FIRE: 7 16:45:49 -836.684383* 0.0180 FIRE: 8 16:45:49 -836.685283* 0.0184 FIRE: 9 16:45:49 -836.685285* 0.0219 FIRE: 10 16:45:49 -836.685355* 0.0214 FIRE: 11 16:45:49 -836.685489* 0.0204 FIRE: 12 16:45:49 -836.685678* 0.0191 FIRE: 13 16:45:49 -836.685908* 0.0173 FIRE: 14 16:45:49 -836.686163* 0.0151 FIRE: 15 16:45:49 -836.686425* 0.0126 FIRE: 16 16:45:49 -836.686676* 0.0099 FIRE: 17 16:45:49 -836.686923* 0.0075 FIRE: 18 16:45:49 -836.687138* 0.0053 FIRE: 19 16:45:49 -836.687292* 0.0043 FIRE: 20 16:45:49 -836.687368* 0.0056 FIRE: 21 16:45:49 -836.687376* 0.0092 FIRE: 22 16:45:49 -836.687381* 0.0091 FIRE: 23 16:45:49 -836.687392* 0.0089 FIRE: 24 16:45:49 -836.687407* 0.0086 FIRE: 25 16:45:49 -836.687426* 0.0082 FIRE: 26 16:45:49 -836.687448* 0.0078 FIRE: 27 16:45:49 -836.687472* 0.0072 FIRE: 28 16:45:49 -836.687497* 0.0066 FIRE: 29 16:45:49 -836.687525* 0.0058 FIRE: 30 16:45:49 -836.687554* 0.0049 FIRE: 31 16:45:49 -836.687583* 0.0038 FIRE: 32 16:45:49 -836.687609* 0.0026 FIRE: 33 16:45:49 -836.687630* 0.0020 FIRE: 34 16:45:49 -836.687646* 0.0025 FIRE: 35 16:45:49 -836.687659* 0.0029 FIRE: 36 16:45:49 -836.687673* 0.0030 FIRE: 37 16:45:49 -836.687690* 0.0029 FIRE: 38 16:45:49 -836.687712* 0.0026 FIRE: 39 16:45:49 -836.687733* 0.0021 FIRE: 40 16:45:49 -836.687744* 0.0011 FIRE: 41 16:45:49 -836.687736* 0.0013 FIRE: 42 16:45:49 -836.687737* 0.0012 FIRE: 43 16:45:49 -836.687739* 0.0012 FIRE: 44 16:45:49 -836.687740* 0.0011 FIRE: 45 16:45:49 -836.687743* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.951934 Iterations: 425 Function evaluations: 734 Current VFE: 0.9519335957384101 Energy of Supercell: -840.9245643214376 Unrelaxed Cell Volume: 4079.484550290767 Current Relaxed Cell Volume: 4078.5543694633407 Current Relaxation Volume: 0.9301808274262839 Current Cell: [[ 1.59772522e+01 0.00000000e+00 0.00000000e+00] [-2.78608352e-07 1.59772517e+01 0.00000000e+00] [ 7.00487702e-08 5.26354406e-08 1.59772522e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:45:52 -836.687769* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.951934 Iterations: 110 Function evaluations: 270 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:45:53 -836.687769* 0.0009 FIRE: 1 16:45:53 -836.687770* 0.0009 FIRE: 2 16:45:53 -836.687771* 0.0008 FIRE: 3 16:45:53 -836.687772* 0.0008 FIRE: 4 16:45:53 -836.687773* 0.0006 FIRE: 5 16:45:53 -836.687775* 0.0005 FIRE: 6 16:45:53 -836.687776* 0.0005 FIRE: 7 16:45:53 -836.687777* 0.0005 FIRE: 8 16:45:53 -836.687778* 0.0005 FIRE: 9 16:45:53 -836.687779* 0.0004 FIRE: 10 16:45:53 -836.687780* 0.0003 FIRE: 11 16:45:53 -836.687781* 0.0002 FIRE: 12 16:45:53 -836.687781* 0.0001 FIRE: 13 16:45:53 -836.687781* 0.0001 FIRE: 14 16:45:53 -836.687781* 0.0001 FIRE: 15 16:45:53 -836.687781* 0.0001 FIRE: 16 16:45:53 -836.687781* 0.0001 FIRE: 17 16:45:54 -836.687781* 0.0001 FIRE: 18 16:45:54 -836.687781* 0.0001 FIRE: 19 16:45:54 -836.687781* 0.0001 FIRE: 20 16:45:54 -836.687781* 0.0001 Optimization terminated successfully. Current function value: 0.951922 Iterations: 184 Function evaluations: 441 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.9519219832004637 Vacancy Formation Energy (unrelaxed): 0.9763522720060109 Unrelaxed Cell Volume: 4079.484550290767 Relaxed Cell Volume: 4078.5543694633407 Relaxation Volume: 0.9301808274262839 Relaxed Cell Vector: [15.977259852878516, -2.7433125200878684e-07, 15.977259738763365, 7.200522021014355e-08, 5.3998510536417636e-08, 15.97725966075578] Unrelaxed Cell Vector: [15.97846654057503, 0.0, 15.97846654057503, 0.0, 0.0, 15.97846654057503] Relaxed Cell: [[ 1.59772599e+01 0.00000000e+00 0.00000000e+00] [-2.74331252e-07 1.59772597e+01 0.00000000e+00] [ 7.20052202e-08 5.39985105e-08 1.59772597e+01]] Unrelaxed Cell: [[15.97846654 0. 0. ] [ 0. 15.97846654 0. ] [ 0. 0. 15.97846654]] Supercell Size: 5 Unrelaxed Cell: [[19.97308318 0. 0. ] [ 0. 19.97308318 0. ] [ 0. 0. 19.97308318]] Unrelaxed Cell Vector: [19.973083175718788, 0.0, 19.973083175718788, 0.0, 0.0, 19.973083175718788] Unrelaxed Cell Energy: -1642.4307896902867 Energy of Unrelaxed Cell With Vacancy: -1642.4307896902867 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:45:55 -1638.169576* 0.1036 FIRE: 1 16:45:55 -1638.171171* 0.0995 FIRE: 2 16:45:55 -1638.174103* 0.0916 FIRE: 3 16:45:55 -1638.177900* 0.0801 FIRE: 4 16:45:55 -1638.181972* 0.0657 FIRE: 5 16:45:55 -1638.185722* 0.0489 FIRE: 6 16:45:55 -1638.188719* 0.0309 FIRE: 7 16:45:55 -1638.190607* 0.0180 FIRE: 8 16:45:55 -1638.191506* 0.0184 FIRE: 9 16:45:55 -1638.191505* 0.0219 FIRE: 10 16:45:55 -1638.191575* 0.0214 FIRE: 11 16:45:55 -1638.191710* 0.0205 FIRE: 12 16:45:55 -1638.191899* 0.0191 FIRE: 13 16:45:55 -1638.192130* 0.0173 FIRE: 14 16:45:55 -1638.192386* 0.0151 FIRE: 15 16:45:55 -1638.192649* 0.0126 FIRE: 16 16:45:55 -1638.192901* 0.0099 FIRE: 17 16:45:55 -1638.193149* 0.0076 FIRE: 18 16:45:55 -1638.193365* 0.0054 FIRE: 19 16:45:55 -1638.193519* 0.0043 FIRE: 20 16:45:55 -1638.193594* 0.0056 FIRE: 21 16:45:55 -1638.193600* 0.0092 FIRE: 22 16:45:55 -1638.193606* 0.0091 FIRE: 23 16:45:55 -1638.193616* 0.0089 FIRE: 24 16:45:55 -1638.193632* 0.0086 FIRE: 25 16:45:55 -1638.193651* 0.0082 FIRE: 26 16:45:55 -1638.193673* 0.0078 FIRE: 27 16:45:55 -1638.193698* 0.0072 FIRE: 28 16:45:55 -1638.193724* 0.0066 FIRE: 29 16:45:55 -1638.193753* 0.0058 FIRE: 30 16:45:56 -1638.193783* 0.0049 FIRE: 31 16:45:56 -1638.193814* 0.0039 FIRE: 32 16:45:56 -1638.193844* 0.0027 FIRE: 33 16:45:56 -1638.193870* 0.0019 FIRE: 34 16:45:56 -1638.193892* 0.0024 FIRE: 35 16:45:56 -1638.193913* 0.0028 FIRE: 36 16:45:56 -1638.193934* 0.0030 FIRE: 37 16:45:56 -1638.193961* 0.0029 FIRE: 38 16:45:56 -1638.193992* 0.0025 FIRE: 39 16:45:56 -1638.194024* 0.0020 FIRE: 40 16:45:56 -1638.194046* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.951869 Iterations: 332 Function evaluations: 614 Current VFE: 0.9518689829658342 Energy of Supercell: -1642.4307896902867 Unrelaxed Cell Volume: 7967.743262286646 Current Relaxed Cell Volume: 7966.812654396902 Current Relaxation Volume: 0.9306078897443513 Current Cell: [[ 1.99723056e+01 0.00000000e+00 0.00000000e+00] [-1.62147630e-07 1.99723057e+01 0.00000000e+00] [-1.04912331e-07 -3.98066044e-08 1.99723053e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:00 -1638.194059* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.951869 Iterations: 96 Function evaluations: 247 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:01 -1638.194059* 0.0009 FIRE: 1 16:46:01 -1638.194060* 0.0009 FIRE: 2 16:46:01 -1638.194061* 0.0008 FIRE: 3 16:46:01 -1638.194063* 0.0007 FIRE: 4 16:46:01 -1638.194065* 0.0005 FIRE: 5 16:46:01 -1638.194067* 0.0004 FIRE: 6 16:46:01 -1638.194069* 0.0004 FIRE: 7 16:46:01 -1638.194070* 0.0004 FIRE: 8 16:46:01 -1638.194072* 0.0004 FIRE: 9 16:46:01 -1638.194073* 0.0004 FIRE: 10 16:46:01 -1638.194075* 0.0005 FIRE: 11 16:46:01 -1638.194076* 0.0005 FIRE: 12 16:46:01 -1638.194078* 0.0005 FIRE: 13 16:46:01 -1638.194080* 0.0004 FIRE: 14 16:46:01 -1638.194081* 0.0002 FIRE: 15 16:46:01 -1638.194081* 0.0002 FIRE: 16 16:46:01 -1638.194081* 0.0002 FIRE: 17 16:46:01 -1638.194081* 0.0002 FIRE: 18 16:46:01 -1638.194081* 0.0002 FIRE: 19 16:46:01 -1638.194081* 0.0002 FIRE: 20 16:46:01 -1638.194081* 0.0002 Optimization terminated successfully. Current function value: 0.951847 Iterations: 163 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9518466238655492 Vacancy Formation Energy (unrelaxed): 0.9763522720036235 Unrelaxed Cell Volume: 7967.743262286646 Relaxed Cell Volume: 7966.812654396902 Relaxation Volume: 0.9306078897443513 Relaxed Cell Vector: [19.97230839257817, -1.6557399832103922e-07, 19.972308311755334, -1.05974383974513e-07, -4.1406425596332516e-08, 19.97230824396932] Unrelaxed Cell Vector: [19.973083175718788, 0.0, 19.973083175718788, 0.0, 0.0, 19.973083175718788] Relaxed Cell: [[ 1.99723084e+01 0.00000000e+00 0.00000000e+00] [-1.65573998e-07 1.99723083e+01 0.00000000e+00] [-1.05974384e-07 -4.14064256e-08 1.99723082e+01]] Unrelaxed Cell: [[19.97308318 0. 0. ] [ 0. 19.97308318 0. ] [ 0. 0. 19.97308318]] Supercell Size: 6 Unrelaxed Cell: [[23.96769981 0. 0. ] [ 0. 23.96769981 0. ] [ 0. 0. 23.96769981]] Unrelaxed Cell Vector: [23.967699810862545, 0.0, 23.967699810862545, 0.0, 0.0, 23.967699810862545] Unrelaxed Cell Energy: -2838.1204045847903 Energy of Unrelaxed Cell With Vacancy: -2838.1204045847903 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:04 -2833.859191* 0.1036 FIRE: 1 16:46:04 -2833.860786* 0.0995 FIRE: 2 16:46:04 -2833.863718* 0.0916 FIRE: 3 16:46:04 -2833.867515* 0.0801 FIRE: 4 16:46:04 -2833.871587* 0.0657 FIRE: 5 16:46:04 -2833.875336* 0.0489 FIRE: 6 16:46:04 -2833.878334* 0.0309 FIRE: 7 16:46:04 -2833.880222* 0.0180 FIRE: 8 16:46:04 -2833.881120* 0.0184 FIRE: 9 16:46:04 -2833.881120* 0.0219 FIRE: 10 16:46:04 -2833.881190* 0.0214 FIRE: 11 16:46:04 -2833.881325* 0.0205 FIRE: 12 16:46:04 -2833.881514* 0.0191 FIRE: 13 16:46:04 -2833.881745* 0.0173 FIRE: 14 16:46:04 -2833.882000* 0.0151 FIRE: 15 16:46:04 -2833.882263* 0.0126 FIRE: 16 16:46:04 -2833.882516* 0.0099 FIRE: 17 16:46:04 -2833.882763* 0.0076 FIRE: 18 16:46:04 -2833.882979* 0.0054 FIRE: 19 16:46:04 -2833.883134* 0.0043 FIRE: 20 16:46:04 -2833.883209* 0.0056 FIRE: 21 16:46:04 -2833.883216* 0.0092 FIRE: 22 16:46:04 -2833.883221* 0.0091 FIRE: 23 16:46:04 -2833.883232* 0.0089 FIRE: 24 16:46:04 -2833.883247* 0.0086 FIRE: 25 16:46:04 -2833.883266* 0.0082 FIRE: 26 16:46:04 -2833.883289* 0.0078 FIRE: 27 16:46:04 -2833.883313* 0.0072 FIRE: 28 16:46:04 -2833.883339* 0.0066 FIRE: 29 16:46:04 -2833.883368* 0.0058 FIRE: 30 16:46:04 -2833.883399* 0.0049 FIRE: 31 16:46:04 -2833.883430* 0.0039 FIRE: 32 16:46:04 -2833.883459* 0.0027 FIRE: 33 16:46:04 -2833.883485* 0.0019 FIRE: 34 16:46:05 -2833.883507* 0.0024 FIRE: 35 16:46:05 -2833.883527* 0.0028 FIRE: 36 16:46:05 -2833.883549* 0.0030 FIRE: 37 16:46:05 -2833.883575* 0.0029 FIRE: 38 16:46:05 -2833.883607* 0.0025 FIRE: 39 16:46:05 -2833.883640* 0.0020 FIRE: 40 16:46:05 -2833.883665* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.951870 Iterations: 315 Function evaluations: 581 Current VFE: 0.9518701557653912 Energy of Supercell: -2838.1204045847903 Unrelaxed Cell Volume: 13768.260357231335 Current Relaxed Cell Volume: 13767.330273916124 Current Relaxation Volume: 0.9300833152101404 Current Cell: [[ 2.39671605e+01 0.00000000e+00 0.00000000e+00] [ 7.01894734e-08 2.39671600e+01 0.00000000e+00] [ 2.09182867e-07 -2.29217374e-07 2.39671599e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:10 -2833.883673* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.951870 Iterations: 122 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:13 -2833.883673* 0.0010 FIRE: 1 16:46:13 -2833.883674* 0.0009 FIRE: 2 16:46:13 -2833.883675* 0.0008 FIRE: 3 16:46:13 -2833.883677* 0.0007 FIRE: 4 16:46:13 -2833.883680* 0.0006 FIRE: 5 16:46:13 -2833.883683* 0.0004 FIRE: 6 16:46:13 -2833.883685* 0.0004 FIRE: 7 16:46:13 -2833.883688* 0.0004 FIRE: 8 16:46:13 -2833.883690* 0.0005 FIRE: 9 16:46:13 -2833.883693* 0.0005 FIRE: 10 16:46:13 -2833.883697* 0.0005 FIRE: 11 16:46:13 -2833.883700* 0.0005 FIRE: 12 16:46:13 -2833.883704* 0.0005 FIRE: 13 16:46:13 -2833.883707* 0.0004 FIRE: 14 16:46:13 -2833.883709* 0.0002 FIRE: 15 16:46:13 -2833.883711* 0.0003 FIRE: 16 16:46:13 -2833.883711* 0.0003 FIRE: 17 16:46:13 -2833.883711* 0.0002 FIRE: 18 16:46:13 -2833.883712* 0.0002 FIRE: 19 16:46:13 -2833.883712* 0.0002 FIRE: 20 16:46:13 -2833.883712* 0.0001 Optimization terminated successfully. Current function value: 0.951831 Iterations: 175 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9518309043887712 Vacancy Formation Energy (unrelaxed): 0.9763522720036235 Unrelaxed Cell Volume: 13768.260357231335 Relaxed Cell Volume: 13767.330273916124 Relaxation Volume: 0.9300833152101404 Relaxed Cell Vector: [23.967161111360777, 7.035613116686835e-08, 23.967160719525346, 2.1449297024574965e-07, -2.3341013101275957e-07, 23.967161139292557] Unrelaxed Cell Vector: [23.967699810862545, 0.0, 23.967699810862545, 0.0, 0.0, 23.967699810862545] Relaxed Cell: [[ 2.39671611e+01 0.00000000e+00 0.00000000e+00] [ 7.03561312e-08 2.39671607e+01 0.00000000e+00] [ 2.14492970e-07 -2.33410131e-07 2.39671611e+01]] Unrelaxed Cell: [[23.96769981 0. 0. ] [ 0. 23.96769981 0. ] [ 0. 0. 23.96769981]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.9763522720060109, 0.9763522720036235, 0.9763522720036235] Formation Energy By Size: [0.9519219832004637, 0.9518466238655492, 0.9518309043887712] Relaxation Volume By Size: [0.9301808274262839, 0.9306078897443513, 0.9300833152101404] [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: [0.97635227 0.97635227] Fitting Results: (array([9.76352272e-01, 3.13071284e-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: [0.95192198 0.95184662] Fitting Results: (array([0.95176756, 0.00988319]), 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: [0.93018083 0.93060789] Fitting Results: (array([ 0.93105596, -0.05600817]), 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: [0.97635227 0.97635227] Fitting Results: (array([ 9.76352272e-01, -4.65832954e-14]), 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: [0.95184662 0.9518309 ] Fitting Results: (array([0.95180931, 0.00466402]), 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: [0.93060789 0.93008332] Fitting Results: (array([0.92936275, 0.15564299]), 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: [0.97635227 0.97635227 0.97635227] Fitting Results: (array([9.76352272e-01, 2.33476445e-10]), array([3.40038115e-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: [0.95192198 0.95184662 0.9518309 ] Fitting Results: (array([0.95178592, 0.00855597]), array([9.4487676e-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: [0.93018083 0.93060789 0.93008332] Fitting Results: (array([ 0.93031126, -0.00218572]), array([1.55386565e-07]), 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: [0.97635227 0.97635227 0.97635227] Fitting Results: (array([ 9.76352272e-01, -1.35791668e-09, 5.52475789e-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: [0.95192198 0.95184662 0.9518309 ] Fitting Results: (array([ 0.95184305, -0.01797183, 0.09209521]), 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: [0.93018083 0.93060789 0.93008332] Fitting Results: (array([ 0.92799472, 1.07358672, -3.73470397]), 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: [0.97635227 0.97635227 0.97635227] Fitting Results: (array([ 9.76352272e-01, -6.06469453e-10, 1.06793912e-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: [0.95192198 0.95184662 0.9518309 ] Fitting Results: (array([ 0.95183322, -0.00544555, 0.17802061]), 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: [0.93018083 0.93060789 0.93008332] Fitting Results: (array([ 0.92839313, 0.56561279, -7.21920589]), 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: [0.97635227 0.97635227 0.97635227] Fitting Results: (array([ 9.76352272e-01, -3.59632137e-10, 2.84752713e-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: [0.95192198 0.95184662 0.9518309 ] Fitting Results: (array([ 0.95182689, -0.00133088, 0.47466986]), 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: [0.93018083 0.93060789 0.93008332] Fitting Results: (array([ 0.92864982, 0.39875221, -19.24911662]), 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: [[0.9763522720011182, 0.9763522720036238], [0.9763522720022203], [0.9763522720056476], [0.9763522720050581], [0.9763522720046779]] Formation Energy Fits By Size: [[0.951767558333835, 0.9518093117008894], [0.951785921924579], [0.9518430462093701], [0.95183322167255], [0.9518268920659645]] Relaxation Volume Fits By Size: [[0.931055955127241, 0.9293627457950158], [0.9303112630122364], [0.9279947223610318], [0.9283931332821728], [0.9286498155498674]] [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" 0.9763522720036238 "source-unit" "eV" "source-std-uncert-value" 3.925137662008643e-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" 3.9946166351437573 "source-unit" "angstrom" } "host-b" { "source-value" 3.9946166351437573 "source-unit" "angstrom" } "host-c" { "source-value" 3.9946166351437573 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.284861579380606 "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" 3.9946166351437573 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9946166351437573 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9946166351437573 "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" [ "Al" ] } } { "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" 0.9518093117008894 "source-unit" "eV" "source-std-uncert-value" 5.1756039541324815e-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" 3.9946166351437573 "source-unit" "angstrom" } "host-b" { "source-value" 3.9946166351437573 "source-unit" "angstrom" } "host-c" { "source-value" 3.9946166351437573 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.284861579380606 "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" 3.9946166351437573 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9946166351437573 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9946166351437573 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.9293627457950158 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002049679280619092 } "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" 3.9946166351437573 "source-unit" "angstrom" } "host-b" { "source-value" 3.9946166351437573 "source-unit" "angstrom" } "host-c" { "source-value" 3.9946166351437573 "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" [ "Al" ] } } ]