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: Cu fcc EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Cu__MO_396616545191_001 [3.592786550521851] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.3711462 0. 0. ] [ 0. 14.3711462 0. ] [ 0. 0. 14.3711462]] Unrelaxed Cell Vector: [14.371146202087404, 0.0, 14.371146202087404, 0.0, 0.0, 14.371146202087404] Unrelaxed Cell Energy: -898.9678055502596 Energy of Unrelaxed Cell With Vacancy: -898.9678055502596 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:09 -894.221254* 0.1091 FIRE: 1 19:09:09 -894.222855* 0.1008 FIRE: 2 19:09:09 -894.225582* 0.0848 FIRE: 3 19:09:09 -894.228655* 0.0627 FIRE: 4 19:09:09 -894.231266* 0.0365 FIRE: 5 19:09:09 -894.232874* 0.0213 FIRE: 6 19:09:09 -894.233432* 0.0199 FIRE: 7 19:09:09 -894.233479* 0.0195 FIRE: 8 19:09:09 -894.233567* 0.0187 FIRE: 9 19:09:09 -894.233689* 0.0175 FIRE: 10 19:09:09 -894.233835* 0.0160 FIRE: 11 19:09:09 -894.233991* 0.0141 FIRE: 12 19:09:09 -894.234146* 0.0120 FIRE: 13 19:09:09 -894.234288* 0.0097 FIRE: 14 19:09:09 -894.234421* 0.0071 FIRE: 15 19:09:09 -894.234533* 0.0061 FIRE: 16 19:09:09 -894.234619* 0.0084 FIRE: 17 19:09:09 -894.234684* 0.0108 FIRE: 18 19:09:09 -894.234741* 0.0119 FIRE: 19 19:09:09 -894.234801* 0.0114 FIRE: 20 19:09:09 -894.234860* 0.0089 FIRE: 21 19:09:09 -894.234897* 0.0046 FIRE: 22 19:09:09 -894.234900* 0.0045 FIRE: 23 19:09:09 -894.234906* 0.0042 FIRE: 24 19:09:09 -894.234915* 0.0038 FIRE: 25 19:09:09 -894.234925* 0.0032 FIRE: 26 19:09:09 -894.234936* 0.0026 FIRE: 27 19:09:09 -894.234947* 0.0019 FIRE: 28 19:09:09 -894.234956* 0.0016 FIRE: 29 19:09:09 -894.234964* 0.0012 FIRE: 30 19:09:09 -894.234970* 0.0008 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.220962 Iterations: 479 Function evaluations: 825 Current VFE: 1.2209620583696505 Energy of Supercell: -898.9678055502596 Unrelaxed Cell Volume: 2968.0705711719975 Current Relaxed Cell Volume: 2966.660837012562 Current Relaxation Volume: 1.4097341594356294 Current Cell: [[ 1.43688706e+01 0.00000000e+00 0.00000000e+00] [-3.17976239e-07 1.43688706e+01 0.00000000e+00] [ 1.06972412e-07 7.41309731e-08 1.43688705e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:20 -894.235251* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.220962 Iterations: 120 Function evaluations: 278 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:24 -894.235251* 0.0008 FIRE: 1 19:09:24 -894.235251* 0.0008 FIRE: 2 19:09:24 -894.235252* 0.0007 FIRE: 3 19:09:24 -894.235253* 0.0006 FIRE: 4 19:09:24 -894.235255* 0.0005 FIRE: 5 19:09:24 -894.235256* 0.0004 FIRE: 6 19:09:24 -894.235257* 0.0003 FIRE: 7 19:09:24 -894.235257* 0.0003 FIRE: 8 19:09:24 -894.235257* 0.0003 FIRE: 9 19:09:24 -894.235257* 0.0003 FIRE: 10 19:09:24 -894.235257* 0.0003 FIRE: 11 19:09:24 -894.235257* 0.0002 FIRE: 12 19:09:25 -894.235257* 0.0002 FIRE: 13 19:09:25 -894.235257* 0.0002 FIRE: 14 19:09:25 -894.235257* 0.0002 FIRE: 15 19:09:25 -894.235257* 0.0001 FIRE: 16 19:09:25 -894.235257* 0.0001 FIRE: 17 19:09:25 -894.235257* 0.0001 FIRE: 18 19:09:25 -894.235257* 0.0001 FIRE: 19 19:09:25 -894.235257* 0.0001 FIRE: 20 19:09:25 -894.235257* 0.0001 Optimization terminated successfully. Current function value: 1.220955 Iterations: 174 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.2209551413750432 Vacancy Formation Energy (unrelaxed): 1.2349587044304826 Unrelaxed Cell Volume: 2968.0705711719975 Relaxed Cell Volume: 2966.660837012562 Relaxation Volume: 1.4097341594356294 Relaxed Cell Vector: [14.368871491550912, -3.166182781843113e-07, 14.36887221063472, 1.0743786161720746e-07, 7.579919676047608e-08, 14.368871530027203] Unrelaxed Cell Vector: [14.371146202087404, 0.0, 14.371146202087404, 0.0, 0.0, 14.371146202087404] Relaxed Cell: [[ 1.43688715e+01 0.00000000e+00 0.00000000e+00] [-3.16618278e-07 1.43688722e+01 0.00000000e+00] [ 1.07437862e-07 7.57991968e-08 1.43688715e+01]] Unrelaxed Cell: [[14.3711462 0. 0. ] [ 0. 14.3711462 0. ] [ 0. 0. 14.3711462]] Supercell Size: 5 Unrelaxed Cell: [[17.96393275 0. 0. ] [ 0. 17.96393275 0. ] [ 0. 0. 17.96393275]] Unrelaxed Cell Vector: [17.963932752609256, 0.0, 17.963932752609256, 0.0, 0.0, 17.963932752609256] Unrelaxed Cell Energy: -1755.7964952153502 Energy of Unrelaxed Cell With Vacancy: -1755.7964952153502 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:34 -1751.049944* 0.1091 FIRE: 1 19:09:34 -1751.051544* 0.1008 FIRE: 2 19:09:34 -1751.054272* 0.0848 FIRE: 3 19:09:34 -1751.057345* 0.0627 FIRE: 4 19:09:34 -1751.059956* 0.0365 FIRE: 5 19:09:34 -1751.061564* 0.0213 FIRE: 6 19:09:34 -1751.062122* 0.0199 FIRE: 7 19:09:34 -1751.062169* 0.0195 FIRE: 8 19:09:34 -1751.062257* 0.0187 FIRE: 9 19:09:34 -1751.062379* 0.0175 FIRE: 10 19:09:34 -1751.062525* 0.0160 FIRE: 11 19:09:34 -1751.062681* 0.0141 FIRE: 12 19:09:34 -1751.062836* 0.0120 FIRE: 13 19:09:34 -1751.062978* 0.0097 FIRE: 14 19:09:34 -1751.063111* 0.0071 FIRE: 15 19:09:34 -1751.063224* 0.0061 FIRE: 16 19:09:34 -1751.063311* 0.0084 FIRE: 17 19:09:34 -1751.063380* 0.0108 FIRE: 18 19:09:34 -1751.063445* 0.0119 FIRE: 19 19:09:34 -1751.063520* 0.0115 FIRE: 20 19:09:34 -1751.063606* 0.0091 FIRE: 21 19:09:34 -1751.063681* 0.0049 FIRE: 22 19:09:34 -1751.063711* 0.0022 FIRE: 23 19:09:34 -1751.063714* 0.0022 FIRE: 24 19:09:34 -1751.063721* 0.0021 FIRE: 25 19:09:34 -1751.063729* 0.0019 FIRE: 26 19:09:34 -1751.063739* 0.0018 FIRE: 27 19:09:34 -1751.063750* 0.0016 FIRE: 28 19:09:34 -1751.063760* 0.0015 FIRE: 29 19:09:34 -1751.063769* 0.0013 FIRE: 30 19:09:34 -1751.063777* 0.0012 FIRE: 31 19:09:34 -1751.063784* 0.0010 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.220974 Iterations: 429 Function evaluations: 762 Current VFE: 1.2209740603273076 Energy of Supercell: -1755.7964952153502 Unrelaxed Cell Volume: 5797.012834320301 Current Relaxed Cell Volume: 5795.6027092301265 Current Relaxation Volume: 1.4101250901749154 Current Cell: [[ 1.79624763e+01 0.00000000e+00 0.00000000e+00] [-8.96625600e-07 1.79624759e+01 0.00000000e+00] [-1.48825040e-07 -1.81987016e-07 1.79624759e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:58 -1751.063928* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.220974 Iterations: 116 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:03 -1751.063928* 0.0010 FIRE: 1 19:10:03 -1751.063929* 0.0009 FIRE: 2 19:10:03 -1751.063931* 0.0007 FIRE: 3 19:10:03 -1751.063934* 0.0006 FIRE: 4 19:10:03 -1751.063936* 0.0005 FIRE: 5 19:10:03 -1751.063938* 0.0005 FIRE: 6 19:10:03 -1751.063940* 0.0005 FIRE: 7 19:10:03 -1751.063942* 0.0005 FIRE: 8 19:10:03 -1751.063943* 0.0004 FIRE: 9 19:10:03 -1751.063944* 0.0002 FIRE: 10 19:10:03 -1751.063944* 0.0005 FIRE: 11 19:10:03 -1751.063944* 0.0005 FIRE: 12 19:10:03 -1751.063944* 0.0004 FIRE: 13 19:10:03 -1751.063944* 0.0004 FIRE: 14 19:10:03 -1751.063944* 0.0003 FIRE: 15 19:10:03 -1751.063944* 0.0003 FIRE: 16 19:10:03 -1751.063944* 0.0002 FIRE: 17 19:10:03 -1751.063945* 0.0002 FIRE: 18 19:10:03 -1751.063945* 0.0002 FIRE: 19 19:10:03 -1751.063945* 0.0002 FIRE: 20 19:10:03 -1751.063945* 0.0002 Optimization terminated successfully. Current function value: 1.220957 Iterations: 176 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.22095728109025 Vacancy Formation Energy (unrelaxed): 1.2349587044309374 Unrelaxed Cell Volume: 5797.012834320301 Relaxed Cell Volume: 5795.6027092301265 Relaxation Volume: 1.4101250901749154 Relaxed Cell Vector: [17.962477905359897, -9.014751306635536e-07, 17.96247774000171, -1.5250433755032681e-07, -1.8072303072714292e-07, 17.962478081942926] Unrelaxed Cell Vector: [17.963932752609256, 0.0, 17.963932752609256, 0.0, 0.0, 17.963932752609256] Relaxed Cell: [[ 1.79624779e+01 0.00000000e+00 0.00000000e+00] [-9.01475131e-07 1.79624777e+01 0.00000000e+00] [-1.52504338e-07 -1.80723031e-07 1.79624781e+01]] Unrelaxed Cell: [[17.96393275 0. 0. ] [ 0. 17.96393275 0. ] [ 0. 0. 17.96393275]] Supercell Size: 6 Unrelaxed Cell: [[21.5567193 0. 0. ] [ 0. 21.5567193 0. ] [ 0. 0. 21.5567193]] Unrelaxed Cell Vector: [21.556719303131107, 0.0, 21.556719303131107, 0.0, 0.0, 21.556719303131107] Unrelaxed Cell Energy: -3034.016343732108 Energy of Unrelaxed Cell With Vacancy: -3034.016343732108 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:16 -3029.269792* 0.1091 FIRE: 1 19:10:16 -3029.271393* 0.1008 FIRE: 2 19:10:16 -3029.274120* 0.0848 FIRE: 3 19:10:16 -3029.277193* 0.0627 FIRE: 4 19:10:16 -3029.279804* 0.0365 FIRE: 5 19:10:16 -3029.281412* 0.0213 FIRE: 6 19:10:16 -3029.281971* 0.0199 FIRE: 7 19:10:16 -3029.282017* 0.0195 FIRE: 8 19:10:16 -3029.282105* 0.0187 FIRE: 9 19:10:16 -3029.282228* 0.0175 FIRE: 10 19:10:16 -3029.282374* 0.0160 FIRE: 11 19:10:16 -3029.282530* 0.0141 FIRE: 12 19:10:16 -3029.282684* 0.0120 FIRE: 13 19:10:16 -3029.282826* 0.0097 FIRE: 14 19:10:16 -3029.282959* 0.0071 FIRE: 15 19:10:16 -3029.283072* 0.0061 FIRE: 16 19:10:16 -3029.283160* 0.0084 FIRE: 17 19:10:16 -3029.283229* 0.0108 FIRE: 18 19:10:16 -3029.283294* 0.0119 FIRE: 19 19:10:16 -3029.283369* 0.0115 FIRE: 20 19:10:16 -3029.283455* 0.0091 FIRE: 21 19:10:16 -3029.283532* 0.0049 FIRE: 22 19:10:16 -3029.283567* 0.0023 FIRE: 23 19:10:16 -3029.283571* 0.0022 FIRE: 24 19:10:16 -3029.283578* 0.0021 FIRE: 25 19:10:16 -3029.283588* 0.0020 FIRE: 26 19:10:16 -3029.283599* 0.0018 FIRE: 27 19:10:16 -3029.283612* 0.0015 FIRE: 28 19:10:16 -3029.283624* 0.0014 FIRE: 29 19:10:16 -3029.283636* 0.0013 FIRE: 30 19:10:16 -3029.283647* 0.0012 FIRE: 31 19:10:16 -3029.283657* 0.0010 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.221010 Iterations: 333 Function evaluations: 611 Current VFE: 1.2210102980889133 Energy of Supercell: -3034.016343732108 Unrelaxed Cell Volume: 10017.238177705489 Current Relaxed Cell Volume: 10015.829448594803 Current Relaxation Volume: 1.4087291106861812 Current Cell: [[ 2.15557088e+01 0.00000000e+00 0.00000000e+00] [-1.74535487e-08 2.15557085e+01 0.00000000e+00] [-6.62412642e-08 2.27406558e-07 2.15557089e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:35 -3029.283740* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.221010 Iterations: 128 Function evaluations: 293 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:43 -3029.283740* 0.0010 FIRE: 1 19:10:43 -3029.283742* 0.0009 FIRE: 2 19:10:43 -3029.283746* 0.0008 FIRE: 3 19:10:43 -3029.283750* 0.0007 FIRE: 4 19:10:43 -3029.283755* 0.0006 FIRE: 5 19:10:43 -3029.283759* 0.0006 FIRE: 6 19:10:43 -3029.283764* 0.0006 FIRE: 7 19:10:43 -3029.283768* 0.0005 FIRE: 8 19:10:43 -3029.283773* 0.0004 FIRE: 9 19:10:43 -3029.283776* 0.0003 FIRE: 10 19:10:43 -3029.283779* 0.0006 FIRE: 11 19:10:43 -3029.283781* 0.0007 FIRE: 12 19:10:43 -3029.283782* 0.0006 FIRE: 13 19:10:43 -3029.283782* 0.0004 FIRE: 14 19:10:43 -3029.283782* 0.0003 FIRE: 15 19:10:43 -3029.283782* 0.0003 FIRE: 16 19:10:43 -3029.283783* 0.0003 FIRE: 17 19:10:43 -3029.283783* 0.0002 FIRE: 18 19:10:43 -3029.283783* 0.0002 FIRE: 19 19:10:44 -3029.283784* 0.0002 FIRE: 20 19:10:44 -3029.283784* 0.0002 Optimization terminated successfully. Current function value: 1.220967 Iterations: 174 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.220966728876192 Vacancy Formation Energy (unrelaxed): 1.2349587044295731 Unrelaxed Cell Volume: 10017.238177705489 Relaxed Cell Volume: 10015.829448594803 Relaxation Volume: 1.4087291106861812 Relaxed Cell Vector: [21.555708856208817, -1.7347452936269805e-08, 21.555709439087693, -6.79842084591089e-08, 2.3673297259349646e-07, 21.555709894664496] Unrelaxed Cell Vector: [21.556719303131107, 0.0, 21.556719303131107, 0.0, 0.0, 21.556719303131107] Relaxed Cell: [[ 2.15557089e+01 0.00000000e+00 0.00000000e+00] [-1.73474529e-08 2.15557094e+01 0.00000000e+00] [-6.79842085e-08 2.36732973e-07 2.15557099e+01]] Unrelaxed Cell: [[21.5567193 0. 0. ] [ 0. 21.5567193 0. ] [ 0. 0. 21.5567193]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2349587044304826, 1.2349587044309374, 1.2349587044295731] Formation Energy By Size: [1.2209551413750432, 1.22095728109025, 1.220966728876192] Relaxation Volume By Size: [1.4097341594356294, 1.4101250901749154, 1.4087291106861812] [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: [1.2349587 1.2349587] Fitting Results: (array([ 1.23495870e+00, -5.96738154e-11]), 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: [1.22095514 1.22095728] Fitting Results: (array([ 1.22095953e+00, -2.80618388e-04]), 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: [1.40973416 1.41012509] Fitting Results: (array([ 1.41053525, -0.05126961]), 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: [1.2349587 1.2349587] Fitting Results: (array([1.23495870e+00, 4.04731878e-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: [1.22095728 1.22096673] Fitting Results: (array([ 1.22097971, -0.00280319]), 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: [1.41012509 1.40872911] Fitting Results: (array([1.40681156, 0.41419172]), 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: [1.2349587 1.2349587 1.2349587] Fitting Results: (array([1.23495870e+00, 5.84527746e-11]), array([7.48173714e-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: [1.22095514 1.22095728 1.22096673] Fitting Results: (array([ 1.22096840e+00, -9.22102947e-04]), array([2.20728738e-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: [1.40973416 1.41012509 1.40872911] Fitting Results: (array([1.40889753, 0.06709625]), array([7.51517903e-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: [1.2349587 1.2349587 1.2349587] Fitting Results: (array([ 1.23495870e+00, 2.41901201e-09, -8.19503236e-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: [1.22095514 1.22095728 1.22096673] Fitting Results: (array([ 1.22099601, -0.01374373, 0.04451218]), 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: [1.40973416 1.41012509 1.40872911] Fitting Results: (array([ 1.40380301, 2.43292521, -8.21332703]), 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: [1.2349587 1.2349587 1.2349587] Fitting Results: (array([ 1.23495870e+00, 1.30436872e-09, -1.58410483e-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: [1.22095514 1.22095728 1.22096673] Fitting Results: (array([ 1.22099126, -0.00768943, 0.08604232]), 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: [1.40973416 1.41012509 1.40872911] Fitting Results: (array([ 1.40467919, 1.31579357, -15.87641198]), 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: [1.2349587 1.2349587 1.2349587] Fitting Results: (array([ 1.23495870e+00, 9.38227795e-10, -4.22381894e-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: [1.22095514 1.22095728 1.22096673] Fitting Results: (array([ 1.2209882 , -0.00570069, 0.22942118]), 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: [1.40973416 1.41012509 1.40872911] Fitting Results: (array([ 1.40524369, 0.94883529, -42.3324823 ]), 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: [[1.2349587044314139, 1.2349587044276995], [1.23495870442978], [1.2349587044246981], [1.234958704425572], [1.2349587044261343]] Formation Energy Fits By Size: [[1.2209595260373516, 1.2209797066041348], [1.2209684016729119], [1.220996011432926], [1.2209912629602784], [1.2209882036848847]] Relaxation Volume Fits By Size: [[1.4105352470161325, 1.4068115564434147], [1.4088975268858193], [1.4038030117422782], [1.4046791934186282], [1.4052436867285851]] [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" 1.2349587044276995 "source-unit" "eV" "source-std-uncert-value" 4.3569212721195174e-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" 3.592786550521851 "source-unit" "angstrom" } "host-b" { "source-value" 3.592786550521851 "source-unit" "angstrom" } "host-c" { "source-value" 3.592786550521851 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5115929904307075 "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" 3.592786550521851 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.592786550521851 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.592786550521851 "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" [ "Cu" ] } } { "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" 1.2209797066041348 "source-unit" "eV" "source-std-uncert-value" 4.652014336878468e-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" 3.592786550521851 "source-unit" "angstrom" } "host-b" { "source-value" 3.592786550521851 "source-unit" "angstrom" } "host-c" { "source-value" 3.592786550521851 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5115929904307075 "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" 3.592786550521851 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.592786550521851 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.592786550521851 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.4068115564434147 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0031426485405632748 } "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" 3.592786550521851 "source-unit" "angstrom" } "host-b" { "source-value" 3.592786550521851 "source-unit" "angstrom" } "host-c" { "source-value" 3.592786550521851 "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" [ "Cu" ] } } ]