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: Sr fcc LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [5.36352859139443] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[21.45411437 0. 0. ] [ 0. 21.45411437 0. ] [ 0. 0. 21.45411437]] Unrelaxed Cell Vector: [21.45411436557772, 0.0, 21.45411436557772, 0.0, 0.0, 21.45411436557772] Unrelaxed Cell Energy: -285.41345596497365 Energy of Unrelaxed Cell With Vacancy: -285.41345596497365 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:13 -283.183663* 0.0914 FIRE: 1 13:49:13 -283.184754* 0.0875 FIRE: 2 13:49:13 -283.186742* 0.0797 FIRE: 3 13:49:13 -283.189281* 0.0686 FIRE: 4 13:49:13 -283.191938* 0.0547 FIRE: 5 13:49:13 -283.194290* 0.0387 FIRE: 6 13:49:13 -283.196009* 0.0215 FIRE: 7 13:49:13 -283.196946* 0.0149 FIRE: 8 13:49:13 -283.197187* 0.0151 FIRE: 9 13:49:13 -283.197216* 0.0149 FIRE: 10 13:49:13 -283.197272* 0.0145 FIRE: 11 13:49:13 -283.197353* 0.0139 FIRE: 12 13:49:13 -283.197452* 0.0131 FIRE: 13 13:49:13 -283.197563* 0.0121 FIRE: 14 13:49:13 -283.197681* 0.0110 FIRE: 15 13:49:13 -283.197799* 0.0097 FIRE: 16 13:49:13 -283.197921* 0.0082 FIRE: 17 13:49:13 -283.198038* 0.0064 FIRE: 18 13:49:13 -283.198138* 0.0044 FIRE: 19 13:49:13 -283.198212* 0.0041 FIRE: 20 13:49:13 -283.198256* 0.0063 FIRE: 21 13:49:13 -283.198281* 0.0079 FIRE: 22 13:49:13 -283.198301* 0.0086 FIRE: 23 13:49:13 -283.198330* 0.0082 FIRE: 24 13:49:13 -283.198370* 0.0066 FIRE: 25 13:49:13 -283.198403* 0.0037 FIRE: 26 13:49:13 -283.198401* 0.0022 FIRE: 27 13:49:13 -283.198404* 0.0021 FIRE: 28 13:49:13 -283.198410* 0.0021 FIRE: 29 13:49:13 -283.198419* 0.0019 FIRE: 30 13:49:13 -283.198429* 0.0018 FIRE: 31 13:49:13 -283.198439* 0.0016 FIRE: 32 13:49:13 -283.198450* 0.0015 FIRE: 33 13:49:13 -283.198461* 0.0014 FIRE: 34 13:49:13 -283.198471* 0.0012 FIRE: 35 13:49:13 -283.198480* 0.0010 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.100054 Iterations: 327 Function evaluations: 603 Current VFE: 1.1000541557096426 Energy of Supercell: -285.41345596497365 Unrelaxed Cell Volume: 9874.878804051388 Current Relaxed Cell Volume: 9873.399579354822 Current Relaxation Volume: 1.4792246965662343 Current Cell: [[ 2.14530422e+01 0.00000000e+00 0.00000000e+00] [ 1.10551921e-07 2.14530438e+01 0.00000000e+00] [-7.37075068e-07 9.76559974e-07 2.14530433e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:32 -283.198505* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.100054 Iterations: 111 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:44 -283.198505* 0.0010 FIRE: 1 13:49:44 -283.198506* 0.0010 FIRE: 2 13:49:44 -283.198507* 0.0009 FIRE: 3 13:49:44 -283.198509* 0.0008 FIRE: 4 13:49:44 -283.198511* 0.0007 FIRE: 5 13:49:44 -283.198513* 0.0006 FIRE: 6 13:49:44 -283.198515* 0.0005 FIRE: 7 13:49:44 -283.198517* 0.0004 FIRE: 8 13:49:44 -283.198518* 0.0004 FIRE: 9 13:49:44 -283.198520* 0.0003 FIRE: 10 13:49:44 -283.198520* 0.0002 FIRE: 11 13:49:44 -283.198520* 0.0001 FIRE: 12 13:49:44 -283.198520* 0.0001 FIRE: 13 13:49:44 -283.198520* 0.0001 FIRE: 14 13:49:44 -283.198520* 0.0001 FIRE: 15 13:49:44 -283.198520* 0.0001 FIRE: 16 13:49:44 -283.198520* 0.0001 FIRE: 17 13:49:44 -283.198520* 0.0001 FIRE: 18 13:49:44 -283.198520* 0.0001 FIRE: 19 13:49:44 -283.198520* 0.0001 FIRE: 20 13:49:44 -283.198520* 0.0001 Optimization terminated successfully. Current function value: 1.100039 Iterations: 210 Function evaluations: 463 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1000391838331893 Vacancy Formation Energy (unrelaxed): 1.114896312355711 Unrelaxed Cell Volume: 9874.878804051388 Relaxed Cell Volume: 9873.399579354822 Relaxation Volume: 1.4792246965662343 Relaxed Cell Vector: [21.45305544197638, 1.1368688906257429e-07, 21.45305516910601, -7.210588036696369e-07, 1.0087797779408139e-06, 21.45305584922064] Unrelaxed Cell Vector: [21.45411436557772, 0.0, 21.45411436557772, 0.0, 0.0, 21.45411436557772] Relaxed Cell: [[ 2.14530554e+01 0.00000000e+00 0.00000000e+00] [ 1.13686889e-07 2.14530552e+01 0.00000000e+00] [-7.21058804e-07 1.00877978e-06 2.14530558e+01]] Unrelaxed Cell: [[21.45411437 0. 0. ] [ 0. 21.45411437 0. ] [ 0. 0. 21.45411437]] Supercell Size: 5 Unrelaxed Cell: [[26.81764296 0. 0. ] [ 0. 26.81764296 0. ] [ 0. 0. 26.81764296]] Unrelaxed Cell Vector: [26.81764295697215, 0.0, 26.81764295697215, 0.0, 0.0, 26.81764295697215] Unrelaxed Cell Energy: -557.4481561815625 Energy of Unrelaxed Cell With Vacancy: -557.4481561815625 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:04 -555.218364* 0.0914 FIRE: 1 13:50:04 -555.219455* 0.0875 FIRE: 2 13:50:04 -555.221443* 0.0797 FIRE: 3 13:50:04 -555.223981* 0.0686 FIRE: 4 13:50:04 -555.226640* 0.0547 FIRE: 5 13:50:04 -555.228993* 0.0387 FIRE: 6 13:50:04 -555.230712* 0.0215 FIRE: 7 13:50:04 -555.231650* 0.0149 FIRE: 8 13:50:04 -555.231894* 0.0151 FIRE: 9 13:50:04 -555.231924* 0.0149 FIRE: 10 13:50:04 -555.231980* 0.0145 FIRE: 11 13:50:04 -555.232061* 0.0139 FIRE: 12 13:50:04 -555.232160* 0.0131 FIRE: 13 13:50:04 -555.232272* 0.0121 FIRE: 14 13:50:04 -555.232390* 0.0110 FIRE: 15 13:50:04 -555.232508* 0.0097 FIRE: 16 13:50:04 -555.232631* 0.0082 FIRE: 17 13:50:04 -555.232748* 0.0064 FIRE: 18 13:50:04 -555.232847* 0.0044 FIRE: 19 13:50:04 -555.232920* 0.0041 FIRE: 20 13:50:04 -555.232963* 0.0063 FIRE: 21 13:50:04 -555.232986* 0.0079 FIRE: 22 13:50:04 -555.233006* 0.0086 FIRE: 23 13:50:04 -555.233038* 0.0082 FIRE: 24 13:50:04 -555.233086* 0.0066 FIRE: 25 13:50:04 -555.233134* 0.0037 FIRE: 26 13:50:04 -555.233154* 0.0019 FIRE: 27 13:50:04 -555.233158* 0.0019 FIRE: 28 13:50:04 -555.233164* 0.0019 FIRE: 29 13:50:04 -555.233172* 0.0018 FIRE: 30 13:50:05 -555.233182* 0.0017 FIRE: 31 13:50:05 -555.233192* 0.0016 FIRE: 32 13:50:05 -555.233203* 0.0014 FIRE: 33 13:50:05 -555.233213* 0.0013 FIRE: 34 13:50:05 -555.233222* 0.0010 FIRE: 35 13:50:05 -555.233229* 0.0007 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.100017 Iterations: 314 Function evaluations: 589 Current VFE: 1.100017176280062 Energy of Supercell: -557.4481561815625 Unrelaxed Cell Volume: 19286.87266416285 Current Relaxed Cell Volume: 19285.399835788077 Current Relaxation Volume: 1.4728283747717796 Current Cell: [[ 2.68169600e+01 0.00000000e+00 0.00000000e+00] [ 2.81127765e-07 2.68169601e+01 0.00000000e+00] [-1.47921354e-07 6.84307142e-07 2.68169609e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:37 -555.233243* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.100017 Iterations: 113 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:50 -555.233243* 0.0007 FIRE: 1 13:50:50 -555.233243* 0.0007 FIRE: 2 13:50:50 -555.233244* 0.0007 FIRE: 3 13:50:50 -555.233246* 0.0006 FIRE: 4 13:50:50 -555.233248* 0.0005 FIRE: 5 13:50:50 -555.233250* 0.0005 FIRE: 6 13:50:50 -555.233252* 0.0004 FIRE: 7 13:50:50 -555.233253* 0.0003 FIRE: 8 13:50:50 -555.233255* 0.0003 FIRE: 9 13:50:50 -555.233256* 0.0002 FIRE: 10 13:50:50 -555.233258* 0.0002 FIRE: 11 13:50:50 -555.233258* 0.0002 FIRE: 12 13:50:50 -555.233258* 0.0003 FIRE: 13 13:50:50 -555.233258* 0.0003 FIRE: 14 13:50:50 -555.233258* 0.0003 FIRE: 15 13:50:50 -555.233258* 0.0003 FIRE: 16 13:50:50 -555.233258* 0.0003 FIRE: 17 13:50:50 -555.233258* 0.0002 FIRE: 18 13:50:50 -555.233258* 0.0002 FIRE: 19 13:50:50 -555.233259* 0.0002 FIRE: 20 13:50:50 -555.233259* 0.0002 Optimization terminated successfully. Current function value: 1.100001 Iterations: 173 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1000010706468402 Vacancy Formation Energy (unrelaxed): 1.1148963123671365 Unrelaxed Cell Volume: 19286.87266416285 Relaxed Cell Volume: 19285.399835788077 Relaxation Volume: 1.4728283747717796 Relaxed Cell Vector: [26.816967663000806, 2.869715426296599e-07, 26.8169668666835, -1.51161852252541e-07, 6.946937919083542e-07, 26.81696721822147] Unrelaxed Cell Vector: [26.81764295697215, 0.0, 26.81764295697215, 0.0, 0.0, 26.81764295697215] Relaxed Cell: [[ 2.68169677e+01 0.00000000e+00 0.00000000e+00] [ 2.86971543e-07 2.68169669e+01 0.00000000e+00] [-1.51161852e-07 6.94693792e-07 2.68169672e+01]] Unrelaxed Cell: [[26.81764296 0. 0. ] [ 0. 26.81764296 0. ] [ 0. 0. 26.81764296]] Supercell Size: 6 Unrelaxed Cell: [[32.18117155 0. 0. ] [ 0. 32.18117155 0. ] [ 0. 0. 32.18117155]] Unrelaxed Cell Vector: [32.18117154836658, 0.0, 32.18117154836658, 0.0, 0.0, 32.18117154836658] Unrelaxed Cell Energy: -963.2704138824832 Energy of Unrelaxed Cell With Vacancy: -963.2704138824832 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:51:07 -961.040621* 0.0914 FIRE: 1 13:51:07 -961.041712* 0.0875 FIRE: 2 13:51:07 -961.043701* 0.0797 FIRE: 3 13:51:07 -961.046239* 0.0686 FIRE: 4 13:51:07 -961.048897* 0.0547 FIRE: 5 13:51:07 -961.051250* 0.0387 FIRE: 6 13:51:07 -961.052970* 0.0215 FIRE: 7 13:51:07 -961.053908* 0.0149 FIRE: 8 13:51:07 -961.054152* 0.0151 FIRE: 9 13:51:07 -961.054181* 0.0149 FIRE: 10 13:51:07 -961.054238* 0.0145 FIRE: 11 13:51:07 -961.054318* 0.0139 FIRE: 12 13:51:07 -961.054418* 0.0131 FIRE: 13 13:51:07 -961.054530* 0.0121 FIRE: 14 13:51:07 -961.054648* 0.0110 FIRE: 15 13:51:07 -961.054766* 0.0097 FIRE: 16 13:51:07 -961.054889* 0.0082 FIRE: 17 13:51:07 -961.055006* 0.0064 FIRE: 18 13:51:07 -961.055106* 0.0044 FIRE: 19 13:51:07 -961.055179* 0.0041 FIRE: 20 13:51:07 -961.055222* 0.0063 FIRE: 21 13:51:07 -961.055245* 0.0079 FIRE: 22 13:51:07 -961.055265* 0.0086 FIRE: 23 13:51:07 -961.055297* 0.0082 FIRE: 24 13:51:08 -961.055343* 0.0066 FIRE: 25 13:51:08 -961.055390* 0.0037 FIRE: 26 13:51:08 -961.055408* 0.0019 FIRE: 27 13:51:08 -961.055412* 0.0019 FIRE: 28 13:51:08 -961.055418* 0.0019 FIRE: 29 13:51:08 -961.055426* 0.0018 FIRE: 30 13:51:08 -961.055437* 0.0017 FIRE: 31 13:51:08 -961.055448* 0.0016 FIRE: 32 13:51:08 -961.055460* 0.0014 FIRE: 33 13:51:08 -961.055470* 0.0013 FIRE: 34 13:51:08 -961.055481* 0.0011 FIRE: 35 13:51:08 -961.055490* 0.0008 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.100020 Iterations: 239 Function evaluations: 478 Current VFE: 1.1000197150489157 Energy of Supercell: -963.2704138824832 Unrelaxed Cell Volume: 33327.71596367337 Current Relaxed Cell Volume: 33326.242508457406 Current Relaxation Volume: 1.47345521596435 Current Cell: [[3.21807009e+01 0.00000000e+00 0.00000000e+00] [2.66678909e-05 3.21807003e+01 0.00000000e+00] [4.50714816e-06 6.08120524e-06 3.21806907e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:13 -961.055498* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.100020 Iterations: 179 Function evaluations: 379 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:22 -961.055498* 0.0008 FIRE: 1 13:53:22 -961.055499* 0.0008 FIRE: 2 13:53:23 -961.055500* 0.0007 FIRE: 3 13:53:23 -961.055502* 0.0006 FIRE: 4 13:53:23 -961.055504* 0.0006 FIRE: 5 13:53:23 -961.055507* 0.0005 FIRE: 6 13:53:23 -961.055509* 0.0004 FIRE: 7 13:53:23 -961.055512* 0.0004 FIRE: 8 13:53:23 -961.055514* 0.0003 FIRE: 9 13:53:23 -961.055517* 0.0003 FIRE: 10 13:53:23 -961.055519* 0.0002 FIRE: 11 13:53:23 -961.055520* 0.0002 FIRE: 12 13:53:23 -961.055521* 0.0004 FIRE: 13 13:53:23 -961.055521* 0.0004 FIRE: 14 13:53:23 -961.055521* 0.0004 FIRE: 15 13:53:23 -961.055521* 0.0004 FIRE: 16 13:53:23 -961.055521* 0.0004 FIRE: 17 13:53:23 -961.055522* 0.0003 FIRE: 18 13:53:23 -961.055522* 0.0003 FIRE: 19 13:53:24 -961.055522* 0.0003 FIRE: 20 13:53:24 -961.055523* 0.0002 Optimization terminated successfully. Current function value: 1.099995 Iterations: 251 Function evaluations: 543 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.099995030784271 Vacancy Formation Energy (unrelaxed): 1.114896312369865 Unrelaxed Cell Volume: 33327.71596367337 Relaxed Cell Volume: 33326.242508457406 Relaxation Volume: 1.47345521596435 Relaxed Cell Vector: [32.18070399608834, 1.2466205863366085e-06, 32.18070235652523, 5.0699745655903766e-06, 9.405482478522437e-06, 32.18070354109803] Unrelaxed Cell Vector: [32.18117154836658, 0.0, 32.18117154836658, 0.0, 0.0, 32.18117154836658] Relaxed Cell: [[3.21807040e+01 0.00000000e+00 0.00000000e+00] [1.24662059e-06 3.21807024e+01 0.00000000e+00] [5.06997457e-06 9.40548248e-06 3.21807035e+01]] Unrelaxed Cell: [[32.18117155 0. 0. ] [ 0. 32.18117155 0. ] [ 0. 0. 32.18117155]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.114896312355711, 1.1148963123671365, 1.114896312369865] Formation Energy By Size: [1.1000391838331893, 1.1000010706468402, 1.099995030784271] Relaxation Volume By Size: [1.4792246965662343, 1.4728283747717796, 1.47345521596435] [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: [1.11489631 1.11489631] Fitting Results: (array([ 1.11489631e+00, -1.49843447e-09]), 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: [1.10003918 1.10000107] Fitting Results: (array([1.09996108, 0.00499845]), 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: [1.4792247 1.47282837] Fitting Results: (array([1.46611748, 0.83886187]), 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: [1.11489631 1.11489631] Fitting Results: (array([ 1.11489631e+00, -8.09556926e-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: [1.10000107 1.09999503] Fitting Results: (array([1.09998673, 0.00179205]), 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: [1.47282837 1.47345522] Fitting Results: (array([ 1.47431626, -0.18598585]), 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: [1.11489631 1.11489631 1.11489631] Fitting Results: (array([ 1.11489631e+00, -1.32327264e-09]), array([1.64626011e-24]), 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: [1.10003918 1.10000107 1.09999503] Fitting Results: (array([1.09997236, 0.00418307]), array([3.56622296e-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: [1.4792247 1.47282837 1.47345522] Fitting Results: (array([1.46972339, 0.57824521]), array([3.64326545e-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: [1.11489631 1.11489631 1.11489631] Fitting Results: (array([ 1.11489631e+00, 2.17829812e-09, -1.21562235e-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: [1.10003918 1.10000107 1.09999503] Fitting Results: (array([ 1.10000746, -0.01211432, 0.0565788 ]), 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: [1.4792247 1.47282837 1.47345522] Fitting Results: (array([ 1.48094044, -4.63081151, 18.08401497]), 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: [1.11489631 1.11489631 1.11489631] Fitting Results: (array([ 1.11489631e+00, 5.24875359e-10, -2.34980553e-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: [1.10003918 1.10000107 1.09999503] Fitting Results: (array([ 1.10000142, -0.00441878, 0.10936716]), 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: [1.4792247 1.47282837 1.47345522] Fitting Results: (array([ 1.47901128, -2.1711231 , 34.95651284]), 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: [1.11489631 1.11489631 1.11489631] Fitting Results: (array([ 1.11489631e+00, -1.82452308e-11, -6.26546484e-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: [1.10003918 1.10000107 1.09999503] Fitting Results: (array([ 1.09999753, -0.00189093, 0.29161396]), 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: [1.4792247 1.47282837 1.47345522] Fitting Results: (array([ 1.47776838, -1.36315831, 93.20720344]), 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: [[1.1148963123791233, 1.1148963123736129], [1.1148963123767], [1.1148963123691604], [1.1148963123704574], [1.114896312371292]] Formation Energy Fits By Size: [[1.0999610830414897, 1.0999867342697531], [1.099972364734228], [1.1000074591031843], [1.1000014233878797], [1.0999975347869162]] Relaxation Volume Fits By Size: [[1.4661174797743182, 1.4743162615585403], [1.4697233943125576], [1.4809404428676465], [1.4790112754925817], [1.4777683802045274]] [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" 1.1148963123736129 "source-unit" "eV" "source-std-uncert-value" 2.4684264644748003e-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" 5.36352859139443 "source-unit" "angstrom" } "host-b" { "source-value" 5.36352859139443 "source-unit" "angstrom" } "host-c" { "source-value" 5.36352859139443 "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" [ "Sr" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1148963123636886 "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" 5.36352859139443 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.36352859139443 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.36352859139443 "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" [ "Sr" ] } } { "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" 1.0999867342697531 "source-unit" "eV" "source-std-uncert-value" 3.2230911277875725e-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" 5.36352859139443 "source-unit" "angstrom" } "host-b" { "source-value" 5.36352859139443 "source-unit" "angstrom" } "host-c" { "source-value" 5.36352859139443 "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" [ "Sr" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1148963123636886 "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" 5.36352859139443 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.36352859139443 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.36352859139443 "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" [ "Sr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.4743162615585403 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01981671775855036 } "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" 5.36352859139443 "source-unit" "angstrom" } "host-b" { "source-value" 5.36352859139443 "source-unit" "angstrom" } "host-c" { "source-value" 5.36352859139443 "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" [ "Sr" ] } } ]