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: Rb bcc EAM_Dynamo_NicholAckland_2016v2_Rb__MO_874930365376_000 [5.58500038087368] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[27.9250019 0. 0. ] [ 0. 27.9250019 0. ] [ 0. 0. 27.9250019]] Unrelaxed Cell Vector: [27.9250019043684, 0.0, 27.9250019043684, 0.0, 0.0, 27.9250019043684] Unrelaxed Cell Energy: -209.99993145490762 Energy of Unrelaxed Cell With Vacancy: -209.99993145490762 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:49 -208.868809* 0.0227 FIRE: 1 13:44:49 -208.868882* 0.0226 FIRE: 2 13:44:49 -208.869026* 0.0226 FIRE: 3 13:44:49 -208.869242* 0.0225 FIRE: 4 13:44:49 -208.869528* 0.0224 FIRE: 5 13:44:49 -208.869881* 0.0222 FIRE: 6 13:44:49 -208.870299* 0.0221 FIRE: 7 13:44:49 -208.870780* 0.0219 FIRE: 8 13:44:49 -208.871381* 0.0216 FIRE: 9 13:44:49 -208.872123* 0.0213 FIRE: 10 13:44:49 -208.873029* 0.0209 FIRE: 11 13:44:49 -208.874122* 0.0204 FIRE: 12 13:44:49 -208.875423* 0.0198 FIRE: 13 13:44:49 -208.876949* 0.0190 FIRE: 14 13:44:49 -208.878708* 0.0181 FIRE: 15 13:44:49 -208.880697* 0.0169 FIRE: 16 13:44:49 -208.882895* 0.0155 FIRE: 17 13:44:49 -208.885258* 0.0139 FIRE: 18 13:44:49 -208.887713* 0.0119 FIRE: 19 13:44:49 -208.890162* 0.0096 FIRE: 20 13:44:49 -208.892481* 0.0070 FIRE: 21 13:44:49 -208.894524* 0.0064 FIRE: 22 13:44:49 -208.896140* 0.0056 FIRE: 23 13:44:49 -208.897194* 0.0043 FIRE: 24 13:44:49 -208.897622* 0.0044 FIRE: 25 13:44:49 -208.897666* 0.0043 FIRE: 26 13:44:49 -208.897753* 0.0041 FIRE: 27 13:44:49 -208.897878* 0.0039 FIRE: 28 13:44:49 -208.898033* 0.0036 FIRE: 29 13:44:49 -208.898213* 0.0033 FIRE: 30 13:44:49 -208.898406* 0.0029 FIRE: 31 13:44:49 -208.898606* 0.0024 FIRE: 32 13:44:49 -208.898821* 0.0021 FIRE: 33 13:44:49 -208.899041* 0.0017 FIRE: 34 13:44:49 -208.899247* 0.0014 FIRE: 35 13:44:49 -208.899417* 0.0012 FIRE: 36 13:44:49 -208.899530* 0.0011 FIRE: 37 13:44:49 -208.899578* 0.0017 FIRE: 38 13:44:49 -208.899568* 0.0022 FIRE: 39 13:44:49 -208.899572* 0.0022 FIRE: 40 13:44:49 -208.899580* 0.0021 FIRE: 41 13:44:49 -208.899593* 0.0021 FIRE: 42 13:44:49 -208.899608* 0.0020 FIRE: 43 13:44:49 -208.899625* 0.0018 FIRE: 44 13:44:49 -208.899644* 0.0017 FIRE: 45 13:44:49 -208.899663* 0.0015 FIRE: 46 13:44:49 -208.899683* 0.0013 FIRE: 47 13:44:49 -208.899704* 0.0011 FIRE: 48 13:44:49 -208.899722* 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259917 Iterations: 262 Function evaluations: 523 Current VFE: 0.25991692032420133 Energy of Supercell: -209.99993145490762 Unrelaxed Cell Volume: 21776.07653323689 Current Relaxed Cell Volume: 21750.17427470338 Current Relaxation Volume: 25.902258533511485 Current Cell: [[2.79139262e+01 0.00000000e+00 0.00000000e+00] [1.24461142e-05 2.79139242e+01 0.00000000e+00] [1.11436586e-04 1.96029819e-05 2.79139259e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:50 -208.900015* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259917 Iterations: 177 Function evaluations: 381 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:52 -208.900015* 0.0010 FIRE: 1 13:44:52 -208.900015* 0.0010 FIRE: 2 13:44:52 -208.900015* 0.0010 FIRE: 3 13:44:52 -208.900015* 0.0010 FIRE: 4 13:44:52 -208.900016* 0.0010 FIRE: 5 13:44:52 -208.900016* 0.0009 FIRE: 6 13:44:52 -208.900017* 0.0009 FIRE: 7 13:44:52 -208.900018* 0.0009 FIRE: 8 13:44:52 -208.900019* 0.0009 FIRE: 9 13:44:52 -208.900020* 0.0009 FIRE: 10 13:44:52 -208.900021* 0.0009 FIRE: 11 13:44:52 -208.900023* 0.0009 FIRE: 12 13:44:52 -208.900025* 0.0008 FIRE: 13 13:44:52 -208.900028* 0.0008 FIRE: 14 13:44:52 -208.900031* 0.0007 FIRE: 15 13:44:52 -208.900034* 0.0007 FIRE: 16 13:44:52 -208.900038* 0.0006 FIRE: 17 13:44:52 -208.900042* 0.0005 FIRE: 18 13:44:52 -208.900046* 0.0005 FIRE: 19 13:44:52 -208.900051* 0.0004 FIRE: 20 13:44:52 -208.900055* 0.0003 Optimization terminated successfully. Current function value: 0.259876 Iterations: 264 Function evaluations: 573 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.2598762938209802 Vacancy Formation Energy (unrelaxed): 0.2911226716444446 Unrelaxed Cell Volume: 21776.07653323689 Relaxed Cell Volume: 21750.17427470338 Relaxation Volume: 25.902258533511485 Relaxed Cell Vector: [27.91385646267819, 1.7585321274634475e-05, 27.913854909292873, 1.4137715077644307e-06, 2.121758328415853e-05, 27.913856984295315] Unrelaxed Cell Vector: [27.9250019043684, 0.0, 27.9250019043684, 0.0, 0.0, 27.9250019043684] Relaxed Cell: [[2.79138565e+01 0.00000000e+00 0.00000000e+00] [1.75853213e-05 2.79138549e+01 0.00000000e+00] [1.41377151e-06 2.12175833e-05 2.79138570e+01]] Unrelaxed Cell: [[27.9250019 0. 0. ] [ 0. 27.9250019 0. ] [ 0. 0. 27.9250019]] Supercell Size: 6 Unrelaxed Cell: [[33.51000229 0. 0. ] [ 0. 33.51000229 0. ] [ 0. 0. 33.51000229]] Unrelaxed Cell Vector: [33.51000228524208, 0.0, 33.51000228524208, 0.0, 0.0, 33.51000228524208] Unrelaxed Cell Energy: -362.8798815540917 Energy of Unrelaxed Cell With Vacancy: -362.8798815540917 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:54 -361.748759* 0.0227 FIRE: 1 13:44:54 -361.748832* 0.0226 FIRE: 2 13:44:54 -361.748976* 0.0226 FIRE: 3 13:44:54 -361.749192* 0.0225 FIRE: 4 13:44:54 -361.749478* 0.0224 FIRE: 5 13:44:54 -361.749831* 0.0222 FIRE: 6 13:44:54 -361.750249* 0.0221 FIRE: 7 13:44:54 -361.750730* 0.0219 FIRE: 8 13:44:54 -361.751331* 0.0216 FIRE: 9 13:44:54 -361.752073* 0.0213 FIRE: 10 13:44:54 -361.752979* 0.0209 FIRE: 11 13:44:55 -361.754072* 0.0204 FIRE: 12 13:44:55 -361.755373* 0.0198 FIRE: 13 13:44:55 -361.756899* 0.0190 FIRE: 14 13:44:55 -361.758658* 0.0181 FIRE: 15 13:44:55 -361.760647* 0.0169 FIRE: 16 13:44:55 -361.762845* 0.0155 FIRE: 17 13:44:55 -361.765208* 0.0139 FIRE: 18 13:44:55 -361.767663* 0.0119 FIRE: 19 13:44:55 -361.770112* 0.0096 FIRE: 20 13:44:55 -361.772431* 0.0070 FIRE: 21 13:44:55 -361.774475* 0.0064 FIRE: 22 13:44:55 -361.776092* 0.0057 FIRE: 23 13:44:55 -361.777148* 0.0043 FIRE: 24 13:44:55 -361.777582* 0.0044 FIRE: 25 13:44:55 -361.777627* 0.0043 FIRE: 26 13:44:55 -361.777715* 0.0041 FIRE: 27 13:44:55 -361.777841* 0.0039 FIRE: 28 13:44:55 -361.777999* 0.0036 FIRE: 29 13:44:55 -361.778182* 0.0033 FIRE: 30 13:44:55 -361.778380* 0.0029 FIRE: 31 13:44:55 -361.778585* 0.0024 FIRE: 32 13:44:55 -361.778809* 0.0021 FIRE: 33 13:44:55 -361.779041* 0.0018 FIRE: 34 13:44:55 -361.779265* 0.0015 FIRE: 35 13:44:55 -361.779463* 0.0012 FIRE: 36 13:44:55 -361.779618* 0.0012 FIRE: 37 13:44:55 -361.779724* 0.0017 FIRE: 38 13:44:55 -361.779788* 0.0022 FIRE: 39 13:44:55 -361.779827* 0.0025 FIRE: 40 13:44:55 -361.779858* 0.0024 FIRE: 41 13:44:55 -361.779866* 0.0024 FIRE: 42 13:44:55 -361.779883* 0.0023 FIRE: 43 13:44:55 -361.779907* 0.0022 FIRE: 44 13:44:55 -361.779935* 0.0021 FIRE: 45 13:44:55 -361.779967* 0.0019 FIRE: 46 13:44:55 -361.780000* 0.0017 FIRE: 47 13:44:55 -361.780032* 0.0014 FIRE: 48 13:44:55 -361.780063* 0.0012 FIRE: 49 13:44:55 -361.780091* 0.0008 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259622 Iterations: 262 Function evaluations: 519 Current VFE: 0.25962234944068996 Energy of Supercell: -362.8798815540917 Unrelaxed Cell Volume: 37629.06024943338 Current Relaxed Cell Volume: 37603.23397418772 Current Relaxation Volume: 25.826275245657598 Current Cell: [[ 3.35023316e+01 0.00000000e+00 0.00000000e+00] [ 1.09063962e-04 3.35023320e+01 0.00000000e+00] [ 2.02203471e-05 -2.12826855e-05 3.35023387e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:59 -361.780259* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259622 Iterations: 198 Function evaluations: 416 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:04 -361.780259* 0.0009 FIRE: 1 13:45:04 -361.780260* 0.0009 FIRE: 2 13:45:04 -361.780260* 0.0009 FIRE: 3 13:45:04 -361.780260* 0.0009 FIRE: 4 13:45:04 -361.780261* 0.0009 FIRE: 5 13:45:04 -361.780261* 0.0009 FIRE: 6 13:45:04 -361.780262* 0.0009 FIRE: 7 13:45:04 -361.780263* 0.0009 FIRE: 8 13:45:04 -361.780264* 0.0008 FIRE: 9 13:45:04 -361.780265* 0.0008 FIRE: 10 13:45:04 -361.780266* 0.0008 FIRE: 11 13:45:04 -361.780268* 0.0008 FIRE: 12 13:45:04 -361.780271* 0.0008 FIRE: 13 13:45:04 -361.780273* 0.0007 FIRE: 14 13:45:04 -361.780276* 0.0007 FIRE: 15 13:45:04 -361.780280* 0.0006 FIRE: 16 13:45:04 -361.780284* 0.0006 FIRE: 17 13:45:04 -361.780288* 0.0005 FIRE: 18 13:45:04 -361.780292* 0.0004 FIRE: 19 13:45:04 -361.780297* 0.0003 FIRE: 20 13:45:04 -361.780301* 0.0002 Optimization terminated successfully. Current function value: 0.259581 Iterations: 259 Function evaluations: 548 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.2595810702773065 Vacancy Formation Energy (unrelaxed): 0.2911226716443025 Unrelaxed Cell Volume: 37629.06024943338 Relaxed Cell Volume: 37603.23397418772 Relaxation Volume: 25.826275245657598 Relaxed Cell Vector: [33.502288113926724, 3.5508298270271646e-06, 33.502291605662535, 2.6688969488360935e-05, -2.8795458059762153e-05, 33.50229038987683] Unrelaxed Cell Vector: [33.51000228524208, 0.0, 33.51000228524208, 0.0, 0.0, 33.51000228524208] Relaxed Cell: [[ 3.35022881e+01 0.00000000e+00 0.00000000e+00] [ 3.55082983e-06 3.35022916e+01 0.00000000e+00] [ 2.66889695e-05 -2.87954581e-05 3.35022904e+01]] Unrelaxed Cell: [[33.51000229 0. 0. ] [ 0. 33.51000229 0. ] [ 0. 0. 33.51000229]] Supercell Size: 7 Unrelaxed Cell: [[39.09500267 0. 0. ] [ 0. 39.09500267 0. ] [ 0. 0. 39.09500267]] Unrelaxed Cell Vector: [39.09500266611576, 0.0, 39.09500266611576, 0.0, 0.0, 39.09500266611576] Unrelaxed Cell Energy: -576.2398119121838 Energy of Unrelaxed Cell With Vacancy: -576.2398119121838 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:11 -575.108690* 0.0227 FIRE: 1 13:45:11 -575.108762* 0.0226 FIRE: 2 13:45:11 -575.108907* 0.0226 FIRE: 3 13:45:11 -575.109123* 0.0225 FIRE: 4 13:45:11 -575.109408* 0.0224 FIRE: 5 13:45:11 -575.109761* 0.0222 FIRE: 6 13:45:11 -575.110180* 0.0221 FIRE: 7 13:45:11 -575.110660* 0.0219 FIRE: 8 13:45:11 -575.111261* 0.0216 FIRE: 9 13:45:11 -575.112004* 0.0213 FIRE: 10 13:45:11 -575.112910* 0.0209 FIRE: 11 13:45:11 -575.114003* 0.0204 FIRE: 12 13:45:11 -575.115303* 0.0198 FIRE: 13 13:45:11 -575.116829* 0.0190 FIRE: 14 13:45:11 -575.118588* 0.0181 FIRE: 15 13:45:11 -575.120578* 0.0169 FIRE: 16 13:45:11 -575.122776* 0.0155 FIRE: 17 13:45:11 -575.125138* 0.0139 FIRE: 18 13:45:11 -575.127593* 0.0119 FIRE: 19 13:45:11 -575.130043* 0.0096 FIRE: 20 13:45:11 -575.132361* 0.0070 FIRE: 21 13:45:11 -575.134405* 0.0064 FIRE: 22 13:45:11 -575.136022* 0.0057 FIRE: 23 13:45:11 -575.137078* 0.0043 FIRE: 24 13:45:11 -575.137513* 0.0044 FIRE: 25 13:45:11 -575.137558* 0.0043 FIRE: 26 13:45:11 -575.137646* 0.0041 FIRE: 27 13:45:11 -575.137772* 0.0039 FIRE: 28 13:45:11 -575.137930* 0.0036 FIRE: 29 13:45:11 -575.138113* 0.0033 FIRE: 30 13:45:11 -575.138312* 0.0029 FIRE: 31 13:45:11 -575.138518* 0.0024 FIRE: 32 13:45:11 -575.138742* 0.0021 FIRE: 33 13:45:11 -575.138976* 0.0018 FIRE: 34 13:45:11 -575.139202* 0.0015 FIRE: 35 13:45:11 -575.139403* 0.0012 FIRE: 36 13:45:11 -575.139564* 0.0012 FIRE: 37 13:45:11 -575.139679* 0.0017 FIRE: 38 13:45:11 -575.139760* 0.0022 FIRE: 39 13:45:11 -575.139824* 0.0025 FIRE: 40 13:45:11 -575.139892* 0.0025 FIRE: 41 13:45:11 -575.139972* 0.0021 FIRE: 42 13:45:11 -575.140049* 0.0014 FIRE: 43 13:45:11 -575.140093* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259614 Iterations: 269 Function evaluations: 531 Current VFE: 0.2596141632873241 Energy of Supercell: -576.2398119121838 Unrelaxed Cell Volume: 59753.55400720198 Current Relaxed Cell Volume: 59727.85215938829 Current Relaxation Volume: 25.7018478136888 Current Cell: [[3.90893902e+01 0.00000000e+00 0.00000000e+00] [8.49247342e-05 3.90893991e+01 0.00000000e+00] [4.05306579e-05 1.81189295e-05 3.90894003e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:17 -575.140198* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259614 Iterations: 226 Function evaluations: 452 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:20 -575.140198* 0.0009 FIRE: 1 13:45:20 -575.140199* 0.0009 FIRE: 2 13:45:20 -575.140200* 0.0009 FIRE: 3 13:45:20 -575.140201* 0.0008 FIRE: 4 13:45:20 -575.140203* 0.0008 FIRE: 5 13:45:20 -575.140206* 0.0008 FIRE: 6 13:45:20 -575.140208* 0.0008 FIRE: 7 13:45:20 -575.140212* 0.0008 FIRE: 8 13:45:20 -575.140216* 0.0008 FIRE: 9 13:45:20 -575.140221* 0.0008 FIRE: 10 13:45:20 -575.140227* 0.0008 FIRE: 11 13:45:20 -575.140235* 0.0007 FIRE: 12 13:45:20 -575.140244* 0.0007 FIRE: 13 13:45:20 -575.140254* 0.0007 FIRE: 14 13:45:20 -575.140266* 0.0006 FIRE: 15 13:45:20 -575.140279* 0.0005 FIRE: 16 13:45:20 -575.140293* 0.0005 FIRE: 17 13:45:20 -575.140307* 0.0004 FIRE: 18 13:45:20 -575.140322* 0.0003 FIRE: 19 13:45:20 -575.140335* 0.0003 FIRE: 20 13:45:20 -575.140345* 0.0003 Optimization terminated successfully. Current function value: 0.259467 Iterations: 251 Function evaluations: 548 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.2594669158005445 Vacancy Formation Energy (unrelaxed): 0.2911226716444162 Unrelaxed Cell Volume: 59753.55400720198 Relaxed Cell Volume: 59727.85215938829 Relaxation Volume: 25.7018478136888 Relaxed Cell Vector: [39.08936029366296, 2.924947882546749e-06, 39.08936380836752, 3.808955588879317e-05, 2.9153313496245836e-05, 39.08936202130521] Unrelaxed Cell Vector: [39.09500266611576, 0.0, 39.09500266611576, 0.0, 0.0, 39.09500266611576] Relaxed Cell: [[3.90893603e+01 0.00000000e+00 0.00000000e+00] [2.92494788e-06 3.90893638e+01 0.00000000e+00] [3.80895559e-05 2.91533135e-05 3.90893620e+01]] Unrelaxed Cell: [[39.09500267 0. 0. ] [ 0. 39.09500267 0. ] [ 0. 0. 39.09500267]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.2911226716444446, 0.2911226716443025, 0.2911226716444162] Formation Energy By Size: [0.2598762938209802, 0.2595810702773065, 0.2594669158005445] Relaxation Volume By Size: [25.902258533511485, 25.826275245657598, 25.7018478136888] [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: [0.29112267 0.29112267] Fitting Results: (array([2.91122672e-01, 4.21595708e-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: [0.25987629 0.25958107] Fitting Results: (array([0.25917554, 0.0875938 ]), 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: [25.90225853 25.82627525] Fitting Results: (array([25.7219026, 22.544492 ]), 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: [0.29112267 0.29112267] Fitting Results: (array([ 2.91122672e-01, -6.63602120e-11]), 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: [0.25958107 0.25946692] Fitting Results: (array([0.25927276, 0.06659431]), 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: [25.82627525 25.70184781] Fitting Results: (array([25.4902232 , 72.58724079]), 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: [0.29112267 0.29112267 0.29112267] Fitting Results: (array([2.91122672e-01, 1.06784656e-11]), array([9.78507405e-27]), 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: [0.25987629 0.25958107 0.25946692] Fitting Results: (array([0.25921913, 0.0814984 ]), array([3.6660159e-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: [25.90225853 25.82627525 25.70184781] Fitting Results: (array([25.61804129, 37.07010007]), array([0.0020819]), 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: [0.29112267 0.29112267 0.29112267] Fitting Results: (array([ 2.91122672e-01, -6.48188707e-10, 2.80875989e-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: [0.25987629 0.25958107 0.25946692] Fitting Results: (array([ 0.25937469, -0.04603178, 0.54366294]), 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: [25.90225853 25.82627525 25.70184781] Fitting Results: (array([ 25.24733352, 340.98034349, -1295.57358356]), 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: [0.29112267 0.29112267 0.29112267] Fitting Results: (array([ 2.91122672e-01, -3.31753491e-10, 6.58445332e-09]), 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: [0.25987629 0.25958107 0.25946692] Fitting Results: (array([0.25934672, 0.01521735, 1.27448532]), 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: [25.90225853 25.82627525 25.70184781] Fitting Results: (array([ 25.31398168, 195.02087294, -3037.1566543 ]), 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: [0.29112267 0.29112267 0.29112267] Fitting Results: (array([ 2.91122672e-01, -2.27313857e-10, 2.13373915e-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: [0.25987629 0.25958107 0.25946692] Fitting Results: (array([0.25932851, 0.03543266, 4.13006075]), 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: [25.90225853 25.82627525 25.70184781] Fitting Results: (array([ 25.35737952, 146.84686258, -9842.1231841 ]), 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: [[0.29112267164410743, 0.2911226716446097], [0.2911226716443325], [0.291122671645136], [0.2911226716449916], [0.2911226716448977]] Formation Energy Fits By Size: [[0.2591755434316008, 0.2592727633046342], [0.2592191268646118], [0.25937468736507263], [0.25934671972587425], [0.2593285086446766]] Relaxation Volume Fits By Size: [[25.721902597506656, 25.490223204985966], [25.618041288405234], [25.247333519278772], [25.313981679346785], [25.35737951661401]] [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" 0.2911226716446097 "source-unit" "eV" "source-std-uncert-value" 0.00014724748677963362 } "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" 5.58500038087368 "source-unit" "angstrom" } "host-b" { "source-value" 5.58500038087368 "source-unit" "angstrom" } "host-c" { "source-value" 5.58500038087368 "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" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.8399997258195956 "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" 5.58500038087368 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.58500038087368 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.58500038087368 "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" [ "Rb" ] } } { "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" 0.2592727633046342 "source-unit" "eV" "source-std-uncert-value" 0.00017908192666813287 } "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" 5.58500038087368 "source-unit" "angstrom" } "host-b" { "source-value" 5.58500038087368 "source-unit" "angstrom" } "host-c" { "source-value" 5.58500038087368 "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" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.8399997258195956 "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" 5.58500038087368 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.58500038087368 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.58500038087368 "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" [ "Rb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 25.490223204985966 "source-unit" "angstrom^3" "source-std-uncert-value" 0.28983383838437854 } "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" 5.58500038087368 "source-unit" "angstrom" } "host-b" { "source-value" 5.58500038087368 "source-unit" "angstrom" } "host-c" { "source-value" 5.58500038087368 "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" [ "Rb" ] } } ]