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 EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005 [4.090069212019444] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.36027685 0. 0. ] [ 0. 16.36027685 0. ] [ 0. 0. 16.36027685]] Unrelaxed Cell Vector: [16.360276848077778, 0.0, 16.360276848077778, 0.0, 0.0, 16.360276848077778] Unrelaxed Cell Energy: -729.599205842327 Energy of Unrelaxed Cell With Vacancy: -729.599205842327 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:25 -725.610322* 0.1339 FIRE: 1 18:57:25 -725.612531* 0.1282 FIRE: 2 18:57:25 -725.616596* 0.1164 FIRE: 3 18:57:25 -725.621874* 0.0999 FIRE: 4 18:57:25 -725.627580* 0.0796 FIRE: 5 18:57:25 -725.632918* 0.0564 FIRE: 6 18:57:25 -725.637201* 0.0311 FIRE: 7 18:57:25 -725.640062* 0.0246 FIRE: 8 18:57:25 -725.641604* 0.0204 FIRE: 9 18:57:25 -725.641867* 0.0359 FIRE: 10 18:57:25 -725.641964* 0.0351 FIRE: 11 18:57:25 -725.642150* 0.0334 FIRE: 12 18:57:25 -725.642411* 0.0310 FIRE: 13 18:57:25 -725.642727* 0.0278 FIRE: 14 18:57:25 -725.643073* 0.0242 FIRE: 15 18:57:25 -725.643426* 0.0200 FIRE: 16 18:57:25 -725.643761* 0.0154 FIRE: 17 18:57:25 -725.644084* 0.0099 FIRE: 18 18:57:25 -725.644355* 0.0067 FIRE: 19 18:57:25 -725.644538* 0.0056 FIRE: 20 18:57:25 -725.644613* 0.0090 FIRE: 21 18:57:25 -725.644598* 0.0138 FIRE: 22 18:57:25 -725.644605* 0.0136 FIRE: 23 18:57:25 -725.644619* 0.0133 FIRE: 24 18:57:25 -725.644638* 0.0127 FIRE: 25 18:57:25 -725.644662* 0.0120 FIRE: 26 18:57:25 -725.644690* 0.0111 FIRE: 27 18:57:25 -725.644720* 0.0101 FIRE: 28 18:57:25 -725.644750* 0.0090 FIRE: 29 18:57:25 -725.644782* 0.0076 FIRE: 30 18:57:25 -725.644814* 0.0060 FIRE: 31 18:57:25 -725.644843* 0.0041 FIRE: 32 18:57:25 -725.644865* 0.0020 FIRE: 33 18:57:25 -725.644878* 0.0021 FIRE: 34 18:57:25 -725.644881* 0.0024 FIRE: 35 18:57:25 -725.644882* 0.0024 FIRE: 36 18:57:25 -725.644883* 0.0023 FIRE: 37 18:57:25 -725.644884* 0.0023 FIRE: 38 18:57:25 -725.644886* 0.0022 FIRE: 39 18:57:25 -725.644889* 0.0021 FIRE: 40 18:57:25 -725.644891* 0.0019 FIRE: 41 18:57:25 -725.644894* 0.0018 FIRE: 42 18:57:25 -725.644897* 0.0016 FIRE: 43 18:57:25 -725.644901* 0.0014 FIRE: 44 18:57:25 -725.644904* 0.0011 FIRE: 45 18:57:25 -725.644907* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102080 Iterations: 271 Function evaluations: 521 Current VFE: 1.102079798474847 Energy of Supercell: -729.599205842327 Unrelaxed Cell Volume: 4378.969754593587 Current Relaxed Cell Volume: 4373.3849042961365 Current Relaxation Volume: 5.58485029745043 Current Cell: [[1.63533190e+01 0.00000000e+00 0.00000000e+00] [4.63146337e-05 1.63533187e+01 0.00000000e+00] [2.74704094e-05 5.01155726e-05 1.63533184e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:28 -725.647129* 0.0019 FIRE: 1 18:57:28 -725.647130* 0.0018 FIRE: 2 18:57:28 -725.647133* 0.0017 FIRE: 3 18:57:28 -725.647136* 0.0015 FIRE: 4 18:57:28 -725.647139* 0.0013 FIRE: 5 18:57:28 -725.647143* 0.0010 FIRE: 6 18:57:28 -725.647147* 0.0008 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102062 Iterations: 236 Function evaluations: 454 Current VFE: 1.1020615013414954 Energy of Supercell: -729.599205842327 Unrelaxed Cell Volume: 4378.969754593587 Current Relaxed Cell Volume: 4373.372829807655 Current Relaxation Volume: 5.59692478593206 Current Cell: [[1.63533035e+01 0.00000000e+00 0.00000000e+00] [1.40300659e-05 1.63533027e+01 0.00000000e+00] [4.84783016e-05 3.11295160e-05 1.63533048e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:38 -725.647147* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102061 Iterations: 318 Function evaluations: 574 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:42 -725.647147* 0.0008 FIRE: 1 18:57:42 -725.647148* 0.0007 FIRE: 2 18:57:42 -725.647149* 0.0007 FIRE: 3 18:57:42 -725.647150* 0.0007 FIRE: 4 18:57:42 -725.647151* 0.0006 FIRE: 5 18:57:42 -725.647153* 0.0006 FIRE: 6 18:57:42 -725.647155* 0.0005 FIRE: 7 18:57:42 -725.647156* 0.0005 FIRE: 8 18:57:42 -725.647158* 0.0004 FIRE: 9 18:57:42 -725.647159* 0.0003 FIRE: 10 18:57:42 -725.647160* 0.0001 FIRE: 11 18:57:42 -725.647160* 0.0001 FIRE: 12 18:57:42 -725.647160* 0.0001 FIRE: 13 18:57:42 -725.647160* 0.0001 FIRE: 14 18:57:42 -725.647160* 0.0001 FIRE: 15 18:57:42 -725.647160* 0.0001 FIRE: 16 18:57:42 -725.647160* 0.0001 FIRE: 17 18:57:42 -725.647160* 0.0001 FIRE: 18 18:57:42 -725.647161* 0.0001 FIRE: 19 18:57:42 -725.647161* 0.0001 FIRE: 20 18:57:42 -725.647161* 0.0000 Optimization terminated successfully. Current function value: 1.102048 Iterations: 358 Function evaluations: 691 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1020484049274728 Vacancy Formation Energy (unrelaxed): 1.1388866632469217 Unrelaxed Cell Volume: 4378.969754593587 Relaxed Cell Volume: 4373.372829807655 Relaxation Volume: 5.59692478593206 Relaxed Cell Vector: [16.353283625264613, 1.9023416392150744e-05, 16.35328352466216, -1.4501055558587075e-07, 3.445498204817506e-06, 16.353282647426113] Unrelaxed Cell Vector: [16.360276848077778, 0.0, 16.360276848077778, 0.0, 0.0, 16.360276848077778] Relaxed Cell: [[ 1.63532836e+01 0.00000000e+00 0.00000000e+00] [ 1.90234164e-05 1.63532835e+01 0.00000000e+00] [-1.45010556e-07 3.44549820e-06 1.63532826e+01]] Unrelaxed Cell: [[16.36027685 0. 0. ] [ 0. 16.36027685 0. ] [ 0. 0. 16.36027685]] Supercell Size: 5 Unrelaxed Cell: [[20.45034606 0. 0. ] [ 0. 20.45034606 0. ] [ 0. 0. 20.45034606]] Unrelaxed Cell Vector: [20.45034606009722, 0.0, 20.45034606009722, 0.0, 0.0, 20.45034606009722] Unrelaxed Cell Energy: -1424.9984489104568 Energy of Unrelaxed Cell With Vacancy: -1424.9984489104568 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:48 -1421.009565* 0.1339 FIRE: 1 18:57:48 -1421.011774* 0.1282 FIRE: 2 18:57:48 -1421.015839* 0.1164 FIRE: 3 18:57:48 -1421.021118* 0.0999 FIRE: 4 18:57:48 -1421.026824* 0.0796 FIRE: 5 18:57:48 -1421.032163* 0.0564 FIRE: 6 18:57:48 -1421.036449* 0.0311 FIRE: 7 18:57:48 -1421.039317* 0.0246 FIRE: 8 18:57:48 -1421.040873* 0.0205 FIRE: 9 18:57:48 -1421.041170* 0.0359 FIRE: 10 18:57:48 -1421.041269* 0.0351 FIRE: 11 18:57:48 -1421.041460* 0.0334 FIRE: 12 18:57:48 -1421.041728* 0.0309 FIRE: 13 18:57:48 -1421.042054* 0.0278 FIRE: 14 18:57:48 -1421.042413* 0.0241 FIRE: 15 18:57:48 -1421.042782* 0.0200 FIRE: 16 18:57:48 -1421.043137* 0.0154 FIRE: 17 18:57:48 -1421.043486* 0.0099 FIRE: 18 18:57:48 -1421.043794* 0.0070 FIRE: 19 18:57:48 -1421.044028* 0.0059 FIRE: 20 18:57:48 -1421.044174* 0.0089 FIRE: 21 18:57:48 -1421.044248* 0.0139 FIRE: 22 18:57:49 -1421.044293* 0.0171 FIRE: 23 18:57:49 -1421.044307* 0.0168 FIRE: 24 18:57:49 -1421.044332* 0.0163 FIRE: 25 18:57:49 -1421.044369* 0.0155 FIRE: 26 18:57:49 -1421.044414* 0.0145 FIRE: 27 18:57:49 -1421.044465* 0.0132 FIRE: 28 18:57:49 -1421.044519* 0.0118 FIRE: 29 18:57:49 -1421.044574* 0.0102 FIRE: 30 18:57:49 -1421.044631* 0.0082 FIRE: 31 18:57:49 -1421.044687* 0.0059 FIRE: 32 18:57:49 -1421.044736* 0.0034 FIRE: 33 18:57:49 -1421.044774* 0.0023 FIRE: 34 18:57:49 -1421.044798* 0.0028 FIRE: 35 18:57:49 -1421.044813* 0.0041 FIRE: 36 18:57:49 -1421.044827* 0.0057 FIRE: 37 18:57:49 -1421.044845* 0.0064 FIRE: 38 18:57:49 -1421.044872* 0.0060 FIRE: 39 18:57:49 -1421.044903* 0.0045 FIRE: 40 18:57:49 -1421.044924* 0.0022 FIRE: 41 18:57:49 -1421.044920* 0.0020 FIRE: 42 18:57:49 -1421.044922* 0.0020 FIRE: 43 18:57:49 -1421.044924* 0.0018 FIRE: 44 18:57:49 -1421.044928* 0.0016 FIRE: 45 18:57:49 -1421.044932* 0.0013 FIRE: 46 18:57:49 -1421.044935* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102355 Iterations: 256 Function evaluations: 515 Current VFE: 1.1023545769926386 Energy of Supercell: -1424.9984489104568 Unrelaxed Cell Volume: 8552.67530194059 Current Relaxed Cell Volume: 8547.036882546305 Current Relaxation Volume: 5.638419394284938 Current Cell: [[2.04458528e+01 0.00000000e+00 0.00000000e+00] [5.69809225e-05 2.04458513e+01 0.00000000e+00] [2.16463778e-05 4.04447200e-05 2.04458492e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:00 -1421.046097* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102355 Iterations: 256 Function evaluations: 481 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:13 -1421.046097* 0.0010 FIRE: 1 18:58:13 -1421.046098* 0.0009 FIRE: 2 18:58:13 -1421.046099* 0.0008 FIRE: 3 18:58:13 -1421.046100* 0.0007 FIRE: 4 18:58:13 -1421.046102* 0.0005 FIRE: 5 18:58:13 -1421.046103* 0.0003 FIRE: 6 18:58:13 -1421.046104* 0.0003 FIRE: 7 18:58:13 -1421.046104* 0.0004 FIRE: 8 18:58:13 -1421.046105* 0.0005 FIRE: 9 18:58:13 -1421.046105* 0.0005 FIRE: 10 18:58:13 -1421.046106* 0.0004 FIRE: 11 18:58:13 -1421.046106* 0.0002 FIRE: 12 18:58:13 -1421.046107* 0.0002 FIRE: 13 18:58:13 -1421.046107* 0.0003 FIRE: 14 18:58:13 -1421.046107* 0.0003 FIRE: 15 18:58:13 -1421.046107* 0.0003 FIRE: 16 18:58:14 -1421.046107* 0.0002 FIRE: 17 18:58:14 -1421.046107* 0.0002 FIRE: 18 18:58:14 -1421.046107* 0.0001 FIRE: 19 18:58:14 -1421.046107* 0.0001 FIRE: 20 18:58:14 -1421.046107* 0.0001 Optimization terminated successfully. Current function value: 1.102345 Iterations: 327 Function evaluations: 648 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1023449501019513 Vacancy Formation Energy (unrelaxed): 1.1388866632444206 Unrelaxed Cell Volume: 8552.67530194059 Relaxed Cell Volume: 8547.036882546305 Relaxation Volume: 5.638419394284938 Relaxed Cell Vector: [20.44585417421439, -5.445344372429066e-07, 20.445854130557, 1.279961407031112e-06, 4.906263549505592e-07, 20.445853991118817] Unrelaxed Cell Vector: [20.45034606009722, 0.0, 20.45034606009722, 0.0, 0.0, 20.45034606009722] Relaxed Cell: [[ 2.04458542e+01 0.00000000e+00 0.00000000e+00] [-5.44534437e-07 2.04458541e+01 0.00000000e+00] [ 1.27996141e-06 4.90626355e-07 2.04458540e+01]] Unrelaxed Cell: [[20.45034606 0. 0. ] [ 0. 20.45034606 0. ] [ 0. 0. 20.45034606]] Supercell Size: 6 Unrelaxed Cell: [[24.54041527 0. 0. ] [ 0. 24.54041527 0. ] [ 0. 0. 24.54041527]] Unrelaxed Cell Vector: [24.540415272116668, 0.0, 24.540415272116668, 0.0, 0.0, 24.540415272116668] Unrelaxed Cell Energy: -2462.397319716817 Energy of Unrelaxed Cell With Vacancy: -2462.397319716817 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:26 -2458.408436* 0.1339 FIRE: 1 18:58:26 -2458.410645* 0.1282 FIRE: 2 18:58:26 -2458.414710* 0.1164 FIRE: 3 18:58:26 -2458.419989* 0.0999 FIRE: 4 18:58:26 -2458.425695* 0.0796 FIRE: 5 18:58:26 -2458.431034* 0.0564 FIRE: 6 18:58:26 -2458.435320* 0.0311 FIRE: 7 18:58:26 -2458.438188* 0.0246 FIRE: 8 18:58:26 -2458.439745* 0.0205 FIRE: 9 18:58:26 -2458.440044* 0.0359 FIRE: 10 18:58:26 -2458.440143* 0.0351 FIRE: 11 18:58:26 -2458.440334* 0.0334 FIRE: 12 18:58:26 -2458.440603* 0.0309 FIRE: 13 18:58:26 -2458.440930* 0.0278 FIRE: 14 18:58:26 -2458.441290* 0.0241 FIRE: 15 18:58:26 -2458.441661* 0.0200 FIRE: 16 18:58:26 -2458.442017* 0.0154 FIRE: 17 18:58:26 -2458.442369* 0.0099 FIRE: 18 18:58:26 -2458.442682* 0.0070 FIRE: 19 18:58:26 -2458.442924* 0.0059 FIRE: 20 18:58:26 -2458.443081* 0.0089 FIRE: 21 18:58:26 -2458.443172* 0.0139 FIRE: 22 18:58:26 -2458.443243* 0.0171 FIRE: 23 18:58:26 -2458.443344* 0.0181 FIRE: 24 18:58:26 -2458.443503* 0.0163 FIRE: 25 18:58:26 -2458.443703* 0.0119 FIRE: 26 18:58:26 -2458.443883* 0.0053 FIRE: 27 18:58:26 -2458.443967* 0.0037 FIRE: 28 18:58:26 -2458.443979* 0.0035 FIRE: 29 18:58:26 -2458.444001* 0.0031 FIRE: 30 18:58:26 -2458.444030* 0.0028 FIRE: 31 18:58:26 -2458.444061* 0.0023 FIRE: 32 18:58:26 -2458.444091* 0.0017 FIRE: 33 18:58:26 -2458.444116* 0.0012 FIRE: 34 18:58:26 -2458.444134* 0.0010 FIRE: 35 18:58:26 -2458.444146* 0.0015 FIRE: 36 18:58:26 -2458.444152* 0.0019 FIRE: 37 18:58:26 -2458.444155* 0.0020 FIRE: 38 18:58:26 -2458.444155* 0.0020 FIRE: 39 18:58:26 -2458.444157* 0.0019 FIRE: 40 18:58:26 -2458.444159* 0.0018 FIRE: 41 18:58:26 -2458.444161* 0.0016 FIRE: 42 18:58:26 -2458.444163* 0.0015 FIRE: 43 18:58:26 -2458.444166* 0.0012 FIRE: 44 18:58:26 -2458.444168* 0.0010 FIRE: 45 18:58:26 -2458.444170* 0.0007 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102479 Iterations: 404 Function evaluations: 716 Current VFE: 1.102479412498269 Energy of Supercell: -2462.397319716817 Unrelaxed Cell Volume: 14779.022921753352 Current Relaxed Cell Volume: 14773.368791055535 Current Relaxation Volume: 5.654130697817891 Current Cell: [[2.45372881e+01 0.00000000e+00 0.00000000e+00] [1.02838765e-06 2.45372826e+01 0.00000000e+00] [4.01147932e-06 1.68882811e-06 2.45372853e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:51 -2458.444843* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102479 Iterations: 124 Function evaluations: 293 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:05 -2458.444843* 0.0007 FIRE: 1 18:59:05 -2458.444844* 0.0007 FIRE: 2 18:59:06 -2458.444844* 0.0006 FIRE: 3 18:59:06 -2458.444845* 0.0005 FIRE: 4 18:59:06 -2458.444846* 0.0003 FIRE: 5 18:59:06 -2458.444846* 0.0002 FIRE: 6 18:59:06 -2458.444847* 0.0002 FIRE: 7 18:59:06 -2458.444847* 0.0003 FIRE: 8 18:59:06 -2458.444847* 0.0003 FIRE: 9 18:59:06 -2458.444847* 0.0003 FIRE: 10 18:59:06 -2458.444847* 0.0003 FIRE: 11 18:59:06 -2458.444847* 0.0002 FIRE: 12 18:59:06 -2458.444847* 0.0001 FIRE: 13 18:59:06 -2458.444847* 0.0001 FIRE: 14 18:59:06 -2458.444848* 0.0001 FIRE: 15 18:59:06 -2458.444848* 0.0001 FIRE: 16 18:59:06 -2458.444848* 0.0001 FIRE: 17 18:59:06 -2458.444848* 0.0001 FIRE: 18 18:59:06 -2458.444848* 0.0001 FIRE: 19 18:59:06 -2458.444848* 0.0001 FIRE: 20 18:59:06 -2458.444848* 0.0001 Optimization terminated successfully. Current function value: 1.102475 Iterations: 172 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1024749994362537 Vacancy Formation Energy (unrelaxed): 1.1388866632432837 Unrelaxed Cell Volume: 14779.022921753352 Relaxed Cell Volume: 14773.368791055535 Relaxation Volume: 5.654130697817891 Relaxed Cell Vector: [24.53728454246213, 1.0309612290031681e-06, 24.53728597690413, 4.082756485168135e-06, 1.7041577451320546e-06, 24.537283959186375] Unrelaxed Cell Vector: [24.540415272116668, 0.0, 24.540415272116668, 0.0, 0.0, 24.540415272116668] Relaxed Cell: [[2.45372845e+01 0.00000000e+00 0.00000000e+00] [1.03096123e-06 2.45372860e+01 0.00000000e+00] [4.08275649e-06 1.70415775e-06 2.45372840e+01]] Unrelaxed Cell: [[24.54041527 0. 0. ] [ 0. 24.54041527 0. ] [ 0. 0. 24.54041527]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1388866632469217, 1.1388866632444206, 1.1388866632432837] Formation Energy By Size: [1.1020484049274728, 1.1023449501019513, 1.1024749994362537] Relaxation Volume By Size: [5.59692478593206, 5.638419394284938, 5.654130697817891] [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: [1.13888666 1.13888666] Fitting Results: (array([1.13888666e+00, 3.28020624e-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: [1.1020484 1.10234495] Fitting Results: (array([ 1.10265608, -0.03889117]), 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: [5.59692479 5.63841939] Fitting Results: (array([ 5.68195472, -5.44191585]), 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: [1.13888666 1.13888666] Fitting Results: (array([1.13888666e+00, 3.37276564e-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: [1.10234495 1.102475 ] Fitting Results: (array([ 1.10265364, -0.03858607]), 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: [5.63841939 5.6541307 ] Fitting Results: (array([ 5.67571216, -4.66159555]), 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: [1.13888666 1.13888666 1.13888666] Fitting Results: (array([1.13888666e+00, 3.30405669e-10]), array([2.97584663e-28]), 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: [1.1020484 1.10234495 1.102475 ] Fitting Results: (array([ 1.10265501, -0.03881358]), array([3.22900347e-13]), 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: [5.59692479 5.63841939 5.6541307 ] Fitting Results: (array([ 5.67920917, -5.24348201]), array([2.11211685e-06]), 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: [1.13888666 1.13888666 1.13888666] Fitting Results: (array([ 1.13888666e+00, 3.77483775e-10, -1.63438634e-10]), 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: [1.1020484 1.10234495 1.102475 ] Fitting Results: (array([ 1.10265167, -0.03726281, -0.00538374]), 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: [5.59692479 5.63841939 5.6541307 ] Fitting Results: (array([ 5.6706685 , -1.27729992, -13.76919087]), 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: [1.13888666 1.13888666 1.13888666] Fitting Results: (array([ 1.13888666e+00, 3.55253758e-10, -3.15927889e-10]), 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: [1.1020484 1.10234495 1.102475 ] Fitting Results: (array([ 1.10265224, -0.03799508, -0.01040679]), 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: [5.59692479 5.63841939 5.6541307 ] Fitting Results: (array([ 5.67213737, -3.15010965, -26.61593115]), 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: [1.13888666 1.13888666 1.13888666] Fitting Results: (array([ 1.13888666e+00, 3.47951567e-10, -8.42382512e-10]), 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: [1.1020484 1.10234495 1.102475 ] Fitting Results: (array([ 1.10265261, -0.03823561, -0.02774842]), 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: [5.59692479 5.63841939 5.6541307 ] Fitting Results: (array([ 5.67308371, -3.76529502, -70.96807743]), 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: [[1.1388866632417955, 1.138886663241722], [1.1388866632417634], [1.138886663241663], [1.1388866632416803], [1.1388866632416907]] Formation Energy Fits By Size: [[1.1026560794653377, 1.1026536386317243], [1.1026550059598288], [1.1026516665674795], [1.102652240893849], [1.1026526109123072]] Relaxation Volume Fits By Size: [[5.681954721081396, 5.675712158714805], [5.679209173390779], [5.670668499054378], [5.672137369427004], [5.673083711402554]] [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" 1.138886663241722 "source-unit" "eV" "source-std-uncert-value" 4.4130620153737254e-06 } "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" 4.090069212019444 "source-unit" "angstrom" } "host-b" { "source-value" 4.090069212019444 "source-unit" "angstrom" } "host-c" { "source-value" 4.090069212019444 "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" 2.8499968978215566 "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" 4.090069212019444 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.090069212019444 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.090069212019444 "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" 1.1026536386317243 "source-unit" "eV" "source-std-uncert-value" 4.833648077500576e-06 } "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" 4.090069212019444 "source-unit" "angstrom" } "host-b" { "source-value" 4.090069212019444 "source-unit" "angstrom" } "host-c" { "source-value" 4.090069212019444 "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" 2.8499968978215566 "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" 4.090069212019444 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.090069212019444 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.090069212019444 "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" 5.675712158714805 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005125422445673892 } "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" 4.090069212019444 "source-unit" "angstrom" } "host-b" { "source-value" 4.090069212019444 "source-unit" "angstrom" } "host-c" { "source-value" 4.090069212019444 "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" ] } } ]