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 EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 [4.049696564674378] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.19878626 0. 0. ] [ 0. 16.19878626 0. ] [ 0. 0. 16.19878626]] Unrelaxed Cell Vector: [16.198786258697513, 0.0, 16.198786258697513, 0.0, 0.0, 16.198786258697513] Unrelaxed Cell Energy: -862.3252604873762 Energy of Unrelaxed Cell With Vacancy: -862.3252604873762 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:34 -858.222784* 0.2398 FIRE: 1 16:41:34 -858.229758* 0.2323 FIRE: 2 16:41:34 -858.242613* 0.2112 FIRE: 3 16:41:34 -858.259208* 0.1835 FIRE: 4 16:41:34 -858.277082* 0.1495 FIRE: 5 16:41:34 -858.293417* 0.1084 FIRE: 6 16:41:34 -858.305946* 0.0634 FIRE: 7 16:41:34 -858.313097* 0.0412 FIRE: 8 16:41:34 -858.314936* 0.0358 FIRE: 9 16:41:34 -858.315092* 0.0353 FIRE: 10 16:41:34 -858.315394* 0.0346 FIRE: 11 16:41:34 -858.315831* 0.0337 FIRE: 12 16:41:34 -858.316387* 0.0328 FIRE: 13 16:41:34 -858.317039* 0.0309 FIRE: 14 16:41:34 -858.317742* 0.0280 FIRE: 15 16:41:34 -858.318453* 0.0252 FIRE: 16 16:41:34 -858.319216* 0.0220 FIRE: 17 16:41:34 -858.319982* 0.0182 FIRE: 18 16:41:34 -858.320669* 0.0139 FIRE: 19 16:41:34 -858.321228* 0.0096 FIRE: 20 16:41:34 -858.321583* 0.0126 FIRE: 21 16:41:34 -858.321733* 0.0180 FIRE: 22 16:41:34 -858.321752* 0.0177 FIRE: 23 16:41:34 -858.321789* 0.0171 FIRE: 24 16:41:34 -858.321841* 0.0163 FIRE: 25 16:41:34 -858.321907* 0.0153 FIRE: 26 16:41:34 -858.321981* 0.0141 FIRE: 27 16:41:34 -858.322062* 0.0129 FIRE: 28 16:41:34 -858.322144* 0.0116 FIRE: 29 16:41:34 -858.322234* 0.0103 FIRE: 30 16:41:34 -858.322327* 0.0086 FIRE: 31 16:41:34 -858.322416* 0.0066 FIRE: 32 16:41:34 -858.322494* 0.0044 FIRE: 33 16:41:34 -858.322558* 0.0043 FIRE: 34 16:41:34 -858.322605* 0.0051 FIRE: 35 16:41:34 -858.322640* 0.0054 FIRE: 36 16:41:34 -858.322665* 0.0061 FIRE: 37 16:41:34 -858.322689* 0.0077 FIRE: 38 16:41:34 -858.322712* 0.0076 FIRE: 39 16:41:34 -858.322720* 0.0062 FIRE: 40 16:41:34 -858.322723* 0.0060 FIRE: 41 16:41:34 -858.322729* 0.0057 FIRE: 42 16:41:34 -858.322737* 0.0052 FIRE: 43 16:41:34 -858.322746* 0.0046 FIRE: 44 16:41:34 -858.322756* 0.0039 FIRE: 45 16:41:34 -858.322765* 0.0031 FIRE: 46 16:41:34 -858.322772* 0.0022 FIRE: 47 16:41:34 -858.322778* 0.0011 FIRE: 48 16:41:34 -858.322782* 0.0007 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.631581 Iterations: 305 Function evaluations: 574 Current VFE: 0.6315810326152587 Energy of Supercell: -862.3252604873762 Unrelaxed Cell Volume: 4250.5724687919 Current Relaxed Cell Volume: 4244.5470267525725 Current Relaxation Volume: 6.025442039327572 Current Cell: [[ 1.61911288e+01 0.00000000e+00 0.00000000e+00] [ 1.75817149e-05 1.61911288e+01 0.00000000e+00] [ 9.30039171e-05 -2.05446045e-05 1.61911275e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:37 -858.325221* 0.0021 FIRE: 1 16:41:37 -858.325225* 0.0019 FIRE: 2 16:41:37 -858.325230* 0.0017 FIRE: 3 16:41:37 -858.325237* 0.0014 FIRE: 4 16:41:37 -858.325244* 0.0011 FIRE: 5 16:41:37 -858.325250* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.631552 Iterations: 240 Function evaluations: 478 Current VFE: 0.6315521543778004 Energy of Supercell: -862.3252604873762 Unrelaxed Cell Volume: 4250.5724687919 Current Relaxed Cell Volume: 4244.499468075266 Current Relaxation Volume: 6.073000716633942 Current Cell: [[ 1.61910683e+01 0.00000000e+00 0.00000000e+00] [ 2.36386474e-05 1.61910677e+01 0.00000000e+00] [ 6.76851858e-06 -2.92041818e-05 1.61910678e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:38 -858.325250* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.631552 Iterations: 230 Function evaluations: 456 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:40 -858.325250* 0.0010 FIRE: 1 16:41:40 -858.325251* 0.0009 FIRE: 2 16:41:40 -858.325252* 0.0009 FIRE: 3 16:41:40 -858.325253* 0.0008 FIRE: 4 16:41:40 -858.325255* 0.0007 FIRE: 5 16:41:40 -858.325256* 0.0006 FIRE: 6 16:41:40 -858.325258* 0.0005 FIRE: 7 16:41:40 -858.325259* 0.0005 FIRE: 8 16:41:40 -858.325261* 0.0004 FIRE: 9 16:41:40 -858.325262* 0.0003 FIRE: 10 16:41:40 -858.325263* 0.0004 FIRE: 11 16:41:40 -858.325263* 0.0004 FIRE: 12 16:41:40 -858.325263* 0.0003 FIRE: 13 16:41:40 -858.325263* 0.0003 FIRE: 14 16:41:40 -858.325263* 0.0003 FIRE: 15 16:41:40 -858.325263* 0.0003 FIRE: 16 16:41:40 -858.325263* 0.0002 FIRE: 17 16:41:40 -858.325263* 0.0002 FIRE: 18 16:41:40 -858.325263* 0.0002 FIRE: 19 16:41:40 -858.325263* 0.0001 FIRE: 20 16:41:40 -858.325264* 0.0001 Optimization terminated successfully. Current function value: 0.631539 Iterations: 187 Function evaluations: 450 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6315389208081115 Vacancy Formation Energy (unrelaxed): 0.7340182546228107 Unrelaxed Cell Volume: 4250.5724687919 Relaxed Cell Volume: 4244.499468075266 Relaxation Volume: 6.073000716633942 Relaxed Cell Vector: [16.19104986987255, 2.388209486665267e-05, 16.19104996937785, 6.937346335248464e-06, -2.880760302711009e-05, 16.19104994861317] Unrelaxed Cell Vector: [16.198786258697513, 0.0, 16.198786258697513, 0.0, 0.0, 16.198786258697513] Relaxed Cell: [[ 1.61910499e+01 0.00000000e+00 0.00000000e+00] [ 2.38820949e-05 1.61910500e+01 0.00000000e+00] [ 6.93734634e-06 -2.88076030e-05 1.61910499e+01]] Unrelaxed Cell: [[16.19878626 0. 0. ] [ 0. 16.19878626 0. ] [ 0. 0. 16.19878626]] Supercell Size: 5 Unrelaxed Cell: [[20.24848282 0. 0. ] [ 0. 20.24848282 0. ] [ 0. 0. 20.24848282]] Unrelaxed Cell Vector: [20.24848282337189, 0.0, 20.24848282337189, 0.0, 0.0, 20.24848282337189] Unrelaxed Cell Energy: -1684.2290243891255 Energy of Unrelaxed Cell With Vacancy: -1684.2290243891255 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:42 -1680.126548* 0.2398 FIRE: 1 16:41:42 -1680.133522* 0.2323 FIRE: 2 16:41:42 -1680.146377* 0.2112 FIRE: 3 16:41:42 -1680.162972* 0.1835 FIRE: 4 16:41:42 -1680.180847* 0.1495 FIRE: 5 16:41:42 -1680.197184* 0.1084 FIRE: 6 16:41:42 -1680.209719* 0.0634 FIRE: 7 16:41:42 -1680.216882* 0.0412 FIRE: 8 16:41:42 -1680.218751* 0.0359 FIRE: 9 16:41:42 -1680.218908* 0.0355 FIRE: 10 16:41:42 -1680.219214* 0.0347 FIRE: 11 16:41:42 -1680.219656* 0.0339 FIRE: 12 16:41:42 -1680.220220* 0.0329 FIRE: 13 16:41:42 -1680.220880* 0.0311 FIRE: 14 16:41:42 -1680.221595* 0.0282 FIRE: 15 16:41:42 -1680.222320* 0.0254 FIRE: 16 16:41:42 -1680.223103* 0.0222 FIRE: 17 16:41:42 -1680.223898* 0.0185 FIRE: 18 16:41:42 -1680.224625* 0.0140 FIRE: 19 16:41:42 -1680.225239* 0.0098 FIRE: 20 16:41:42 -1680.225671* 0.0126 FIRE: 21 16:41:42 -1680.225923* 0.0181 FIRE: 22 16:41:42 -1680.226083* 0.0213 FIRE: 23 16:41:42 -1680.226250* 0.0202 FIRE: 24 16:41:42 -1680.226486* 0.0176 FIRE: 25 16:41:42 -1680.226769* 0.0123 FIRE: 26 16:41:42 -1680.226896* 0.0072 FIRE: 27 16:41:42 -1680.226922* 0.0071 FIRE: 28 16:41:42 -1680.226972* 0.0069 FIRE: 29 16:41:42 -1680.227040* 0.0067 FIRE: 30 16:41:42 -1680.227119* 0.0064 FIRE: 31 16:41:42 -1680.227202* 0.0061 FIRE: 32 16:41:42 -1680.227282* 0.0057 FIRE: 33 16:41:42 -1680.227354* 0.0053 FIRE: 34 16:41:42 -1680.227419* 0.0046 FIRE: 35 16:41:42 -1680.227473* 0.0036 FIRE: 36 16:41:42 -1680.227511* 0.0023 FIRE: 37 16:41:42 -1680.227532* 0.0021 FIRE: 38 16:41:42 -1680.227534* 0.0016 FIRE: 39 16:41:42 -1680.227535* 0.0015 FIRE: 40 16:41:42 -1680.227538* 0.0014 FIRE: 41 16:41:42 -1680.227541* 0.0013 FIRE: 42 16:41:42 -1680.227546* 0.0012 FIRE: 43 16:41:42 -1680.227550* 0.0010 FIRE: 44 16:41:42 -1680.227555* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.631793 Iterations: 296 Function evaluations: 574 Current VFE: 0.6317932747458599 Energy of Supercell: -1684.2290243891255 Unrelaxed Cell Volume: 8301.899353109171 Current Relaxed Cell Volume: 8296.031572746097 Current Relaxation Volume: 5.8677803630744165 Current Cell: [[2.02437119e+01 0.00000000e+00 0.00000000e+00] [1.75969598e-05 2.02437110e+01 0.00000000e+00] [8.08880730e-05 9.28141228e-05 2.02437106e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:45 -1680.228773* 0.0013 FIRE: 1 16:41:45 -1680.228776* 0.0013 FIRE: 2 16:41:45 -1680.228781* 0.0011 FIRE: 3 16:41:45 -1680.228787* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.631780 Iterations: 223 Function evaluations: 439 Current VFE: 0.6317795631039189 Energy of Supercell: -1684.2290243891255 Unrelaxed Cell Volume: 8301.899353109171 Current Relaxed Cell Volume: 8296.019176631082 Current Relaxation Volume: 5.880176478089197 Current Cell: [[ 2.02437017e+01 0.00000000e+00 0.00000000e+00] [ 2.29618746e-05 2.02437012e+01 0.00000000e+00] [ 4.22523131e-07 -4.05560205e-07 2.02437004e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:47 -1680.228787* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.631780 Iterations: 174 Function evaluations: 365 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:49 -1680.228787* 0.0010 FIRE: 1 16:41:49 -1680.228788* 0.0009 FIRE: 2 16:41:49 -1680.228791* 0.0009 FIRE: 3 16:41:49 -1680.228795* 0.0008 FIRE: 4 16:41:49 -1680.228798* 0.0007 FIRE: 5 16:41:49 -1680.228802* 0.0006 FIRE: 6 16:41:49 -1680.228805* 0.0005 FIRE: 7 16:41:49 -1680.228806* 0.0004 FIRE: 8 16:41:49 -1680.228808* 0.0005 FIRE: 9 16:41:49 -1680.228808* 0.0005 FIRE: 10 16:41:49 -1680.228808* 0.0005 FIRE: 11 16:41:49 -1680.228808* 0.0005 FIRE: 12 16:41:49 -1680.228808* 0.0004 FIRE: 13 16:41:49 -1680.228808* 0.0004 FIRE: 14 16:41:49 -1680.228809* 0.0003 FIRE: 15 16:41:49 -1680.228809* 0.0003 FIRE: 16 16:41:49 -1680.228809* 0.0002 FIRE: 17 16:41:49 -1680.228809* 0.0002 FIRE: 18 16:41:49 -1680.228810* 0.0001 FIRE: 19 16:41:49 -1680.228810* 0.0001 FIRE: 20 16:41:49 -1680.228810* 0.0001 Optimization terminated successfully. Current function value: 0.631756 Iterations: 219 Function evaluations: 485 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6317564763905921 Vacancy Formation Energy (unrelaxed): 0.734018254619059 Unrelaxed Cell Volume: 8301.899353109171 Relaxed Cell Volume: 8296.019176631082 Relaxation Volume: 5.880176478089197 Relaxed Cell Vector: [20.24365382818369, 2.2823893060881744e-05, 20.24365471821345, 4.32643385018571e-07, -4.1232608036319905e-07, 20.243654870515133] Unrelaxed Cell Vector: [20.24848282337189, 0.0, 20.24848282337189, 0.0, 0.0, 20.24848282337189] Relaxed Cell: [[ 2.02436538e+01 0.00000000e+00 0.00000000e+00] [ 2.28238931e-05 2.02436547e+01 0.00000000e+00] [ 4.32643385e-07 -4.12326080e-07 2.02436549e+01]] Unrelaxed Cell: [[20.24848282 0. 0. ] [ 0. 20.24848282 0. ] [ 0. 0. 20.24848282]] Supercell Size: 6 Unrelaxed Cell: [[24.29817939 0. 0. ] [ 0. 24.29817939 0. ] [ 0. 0. 24.29817939]] Unrelaxed Cell Vector: [24.29817938804627, 0.0, 24.29817938804627, 0.0, 0.0, 24.29817938804627] Unrelaxed Cell Energy: -2910.347754144766 Energy of Unrelaxed Cell With Vacancy: -2910.347754144766 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:52 -2906.245278* 0.2398 FIRE: 1 16:41:52 -2906.252252* 0.2323 FIRE: 2 16:41:52 -2906.265107* 0.2112 FIRE: 3 16:41:52 -2906.281702* 0.1835 FIRE: 4 16:41:52 -2906.299576* 0.1495 FIRE: 5 16:41:52 -2906.315914* 0.1084 FIRE: 6 16:41:52 -2906.328449* 0.0634 FIRE: 7 16:41:52 -2906.335613* 0.0412 FIRE: 8 16:41:52 -2906.337483* 0.0359 FIRE: 9 16:41:52 -2906.337640* 0.0355 FIRE: 10 16:41:52 -2906.337947* 0.0347 FIRE: 11 16:41:52 -2906.338389* 0.0339 FIRE: 12 16:41:52 -2906.338953* 0.0329 FIRE: 13 16:41:52 -2906.339614* 0.0311 FIRE: 14 16:41:52 -2906.340330* 0.0282 FIRE: 15 16:41:52 -2906.341056* 0.0254 FIRE: 16 16:41:52 -2906.341841* 0.0222 FIRE: 17 16:41:52 -2906.342639* 0.0185 FIRE: 18 16:41:52 -2906.343370* 0.0140 FIRE: 19 16:41:52 -2906.343990* 0.0098 FIRE: 20 16:41:52 -2906.344434* 0.0126 FIRE: 21 16:41:52 -2906.344703* 0.0181 FIRE: 22 16:41:52 -2906.344890* 0.0213 FIRE: 23 16:41:52 -2906.345098* 0.0203 FIRE: 24 16:41:52 -2906.345392* 0.0177 FIRE: 25 16:41:52 -2906.345754* 0.0124 FIRE: 26 16:41:52 -2906.345979* 0.0070 FIRE: 27 16:41:52 -2906.346007* 0.0069 FIRE: 28 16:41:52 -2906.346059* 0.0067 FIRE: 29 16:41:52 -2906.346131* 0.0065 FIRE: 30 16:41:52 -2906.346214* 0.0062 FIRE: 31 16:41:52 -2906.346302* 0.0058 FIRE: 32 16:41:52 -2906.346386* 0.0054 FIRE: 33 16:41:52 -2906.346462* 0.0050 FIRE: 34 16:41:52 -2906.346530* 0.0043 FIRE: 35 16:41:52 -2906.346588* 0.0033 FIRE: 36 16:41:52 -2906.346630* 0.0020 FIRE: 37 16:41:52 -2906.346658* 0.0020 FIRE: 38 16:41:52 -2906.346670* 0.0018 FIRE: 39 16:41:52 -2906.346671* 0.0018 FIRE: 40 16:41:52 -2906.346675* 0.0017 FIRE: 41 16:41:52 -2906.346679* 0.0016 FIRE: 42 16:41:52 -2906.346685* 0.0015 FIRE: 43 16:41:52 -2906.346691* 0.0013 FIRE: 44 16:41:52 -2906.346698* 0.0011 FIRE: 45 16:41:52 -2906.346704* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.631887 Iterations: 182 Function evaluations: 401 Current VFE: 0.6318866716433149 Energy of Supercell: -2910.347754144766 Unrelaxed Cell Volume: 14345.68208217266 Current Relaxed Cell Volume: 14339.762045777576 Current Relaxation Volume: 5.920036395084026 Current Cell: [[ 2.42948356e+01 0.00000000e+00 0.00000000e+00] [ 6.92847028e-05 2.42948366e+01 0.00000000e+00] [-2.47703609e-05 9.32153285e-05 2.42948374e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:56 -2906.347409* 0.0011 FIRE: 1 16:41:56 -2906.347411* 0.0011 FIRE: 2 16:41:56 -2906.347415* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.631881 Iterations: 249 Function evaluations: 482 Current VFE: 0.631881124778829 Energy of Supercell: -2910.347754144766 Unrelaxed Cell Volume: 14345.68208217266 Current Relaxed Cell Volume: 14339.754924012213 Current Relaxation Volume: 5.927158160446197 Current Cell: [[ 2.42948322e+01 0.00000000e+00 0.00000000e+00] [-9.46004253e-06 2.42948325e+01 0.00000000e+00] [-3.14250406e-05 1.60597870e-06 2.42948329e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:59 -2906.347415* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.631881 Iterations: 166 Function evaluations: 363 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:02 -2906.347415* 0.0010 FIRE: 1 16:42:02 -2906.347416* 0.0009 FIRE: 2 16:42:02 -2906.347419* 0.0008 FIRE: 3 16:42:02 -2906.347423* 0.0007 FIRE: 4 16:42:02 -2906.347427* 0.0007 FIRE: 5 16:42:02 -2906.347430* 0.0005 FIRE: 6 16:42:02 -2906.347434* 0.0004 FIRE: 7 16:42:02 -2906.347436* 0.0004 FIRE: 8 16:42:02 -2906.347438* 0.0005 FIRE: 9 16:42:02 -2906.347439* 0.0005 FIRE: 10 16:42:02 -2906.347441* 0.0005 FIRE: 11 16:42:02 -2906.347442* 0.0004 FIRE: 12 16:42:02 -2906.347443* 0.0003 FIRE: 13 16:42:02 -2906.347444* 0.0003 FIRE: 14 16:42:02 -2906.347445* 0.0005 FIRE: 15 16:42:02 -2906.347445* 0.0005 FIRE: 16 16:42:02 -2906.347445* 0.0005 FIRE: 17 16:42:02 -2906.347445* 0.0004 FIRE: 18 16:42:02 -2906.347446* 0.0003 FIRE: 19 16:42:02 -2906.347446* 0.0003 FIRE: 20 16:42:02 -2906.347447* 0.0002 Optimization terminated successfully. Current function value: 0.631850 Iterations: 223 Function evaluations: 484 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6318495223408718 Vacancy Formation Energy (unrelaxed): 0.734018254626335 Unrelaxed Cell Volume: 14345.68208217266 Relaxed Cell Volume: 14339.754924012213 Relaxation Volume: 5.927158160446197 Relaxed Cell Vector: [24.29483183916063, -9.604344154505587e-06, 24.29483119811095, -1.8022007208893316e-06, 2.1631370723992544e-06, 24.294831853501723] Unrelaxed Cell Vector: [24.29817938804627, 0.0, 24.29817938804627, 0.0, 0.0, 24.29817938804627] Relaxed Cell: [[ 2.42948318e+01 0.00000000e+00 0.00000000e+00] [-9.60434415e-06 2.42948312e+01 0.00000000e+00] [-1.80220072e-06 2.16313707e-06 2.42948319e+01]] Unrelaxed Cell: [[24.29817939 0. 0. ] [ 0. 24.29817939 0. ] [ 0. 0. 24.29817939]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7340182546228107, 0.734018254619059, 0.734018254626335] Formation Energy By Size: [0.6315389208081115, 0.6317564763905921, 0.6318495223408718] Relaxation Volume By Size: [6.073000716633942, 5.880176478089197, 5.927158160446197] [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: [0.73401825 0.73401825] Fitting Results: (array([7.34018255e-01, 4.92010348e-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: [0.63153892 0.63175648] Fitting Results: (array([ 0.63198473, -0.02853188]), 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: [6.07300072 5.88017648] Fitting Results: (array([ 5.67786908, 25.28842473]), 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: [0.73401825 0.73401825] Fitting Results: (array([ 7.34018255e-01, -2.15884952e-09]), 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: [0.63175648 0.63184952] Fitting Results: (array([ 0.63197733, -0.02760704]), 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: [5.88017648 5.92715816] Fitting Results: (array([ 5.99169344, -13.93962004]), 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: [0.73401825 0.73401825 0.73401825] Fitting Results: (array([ 7.34018255e-01, -1.82062007e-10]), array([2.43747367e-23]), 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: [0.63153892 0.63175648 0.63184952] Fitting Results: (array([ 0.63198148, -0.02829669]), array([2.96691328e-12]), 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: [6.07300072 5.88017648 5.92715816] Fitting Results: (array([ 5.81589249, 15.31281392]), array([0.00533784]), 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: [0.73401825 0.73401825 0.73401825] Fitting Results: (array([ 7.34018255e-01, -1.36556618e-08, 4.67756053e-08]), 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: [0.63153892 0.63175648 0.63184952] Fitting Results: (array([ 0.63197135, -0.02359596, -0.01631931]), 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: [6.07300072 5.88017648 5.92715816] Fitting Results: (array([ 6.24524689, -184.07398829, 692.20093193]), 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: [0.73401825 0.73401825 0.73401825] Fitting Results: (array([ 7.34018255e-01, -7.29350088e-09, 9.04175345e-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: [0.63153892 0.63175648 0.63184952] Fitting Results: (array([ 0.6319731 , -0.02581562, -0.03154533]), 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: [6.07300072 5.88017648 5.92715816] Fitting Results: (array([ 6.17140425, -89.92461895, 1338.02868429]), 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: [0.73401825 0.73401825 0.73401825] Fitting Results: (array([ 7.34018255e-01, -5.20364184e-09, 2.41087135e-07]), 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: [0.63153892 0.63175648 0.63184952] Fitting Results: (array([ 0.63197422, -0.02654474, -0.08411172]), 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: [6.07300072 5.88017648 5.92715816] Fitting Results: (array([ 6.12383001, -58.99819104, 3567.68743988]), 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: [[0.7340182546151225, 0.7340182546363296], [0.7340182546244496], [0.7340182546534637], [0.734018254648474], [0.7340182546452585]] Formation Energy Fits By Size: [[0.6319847314279483, 0.6319773327121354], [0.6319814773912371], [0.631971354941743], [0.6319730958541785], [0.6319742174633712]] Relaxation Volume Fits By Size: [[5.6778690802717575, 5.991693438409112], [5.815892489754235], [6.245246893328032], [6.171404250707096], [6.1238300102564125]] [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" 0.7340182546363296 "source-unit" "eV" "source-std-uncert-value" 3.1602437957194626e-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" 4.049696564674378 "source-unit" "angstrom" } "host-b" { "source-value" 4.049696564674378 "source-unit" "angstrom" } "host-c" { "source-value" 4.049696564674378 "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" 3.368458048778802 "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" 4.049696564674378 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049696564674378 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049696564674378 "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" 0.6319773327121354 "source-unit" "eV" "source-std-uncert-value" 3.216283295518356e-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" 4.049696564674378 "source-unit" "angstrom" } "host-b" { "source-value" 4.049696564674378 "source-unit" "angstrom" } "host-c" { "source-value" 4.049696564674378 "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" 3.368458048778802 "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" 4.049696564674378 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049696564674378 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049696564674378 "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" 5.991693438409112 "source-unit" "angstrom^3" "source-std-uncert-value" 0.25355843262078426 } "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" 4.049696564674378 "source-unit" "angstrom" } "host-b" { "source-value" 4.049696564674378 "source-unit" "angstrom" } "host-c" { "source-value" 4.049696564674378 "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" ] } } ]