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_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002 [4.0320824623107905] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.12832985 0. 0. ] [ 0. 16.12832985 0. ] [ 0. 0. 16.12832985]] Unrelaxed Cell Vector: [16.128329849243162, 0.0, 16.128329849243162, 0.0, 0.0, 16.128329849243162] Unrelaxed Cell Energy: -860.1600002821403 Energy of Unrelaxed Cell With Vacancy: -860.1600002821403 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:04 -856.018521* 0.2309 FIRE: 1 16:46:04 -856.025876* 0.2194 FIRE: 2 16:46:04 -856.039100* 0.1972 FIRE: 3 16:46:04 -856.055556* 0.1652 FIRE: 4 16:46:04 -856.072061* 0.1253 FIRE: 5 16:46:04 -856.085629* 0.0799 FIRE: 6 16:46:04 -856.094231* 0.0429 FIRE: 7 16:46:04 -856.097503* 0.0417 FIRE: 8 16:46:04 -856.096707* 0.0527 FIRE: 9 16:46:04 -856.096969* 0.0516 FIRE: 10 16:46:04 -856.097474* 0.0494 FIRE: 11 16:46:04 -856.098184* 0.0461 FIRE: 12 16:46:04 -856.099044* 0.0419 FIRE: 13 16:46:04 -856.099990* 0.0367 FIRE: 14 16:46:04 -856.100953* 0.0308 FIRE: 15 16:46:04 -856.101863* 0.0242 FIRE: 16 16:46:04 -856.102734* 0.0164 FIRE: 17 16:46:04 -856.103455* 0.0102 FIRE: 18 16:46:04 -856.103909* 0.0070 FIRE: 19 16:46:04 -856.104029* 0.0124 FIRE: 20 16:46:04 -856.104038* 0.0123 FIRE: 21 16:46:04 -856.104056* 0.0121 FIRE: 22 16:46:04 -856.104081* 0.0117 FIRE: 23 16:46:04 -856.104114* 0.0113 FIRE: 24 16:46:04 -856.104154* 0.0108 FIRE: 25 16:46:04 -856.104198* 0.0101 FIRE: 26 16:46:04 -856.104245* 0.0094 FIRE: 27 16:46:04 -856.104300* 0.0085 FIRE: 28 16:46:04 -856.104362* 0.0074 FIRE: 29 16:46:04 -856.104428* 0.0062 FIRE: 30 16:46:04 -856.104496* 0.0047 FIRE: 31 16:46:04 -856.104563* 0.0034 FIRE: 32 16:46:04 -856.104625* 0.0039 FIRE: 33 16:46:04 -856.104683* 0.0042 FIRE: 34 16:46:04 -856.104736* 0.0043 FIRE: 35 16:46:04 -856.104788* 0.0042 FIRE: 36 16:46:04 -856.104839* 0.0037 FIRE: 37 16:46:04 -856.104882* 0.0028 FIRE: 38 16:46:04 -856.104903* 0.0018 FIRE: 39 16:46:04 -856.104903* 0.0017 FIRE: 40 16:46:04 -856.104904* 0.0017 FIRE: 41 16:46:04 -856.104905* 0.0015 FIRE: 42 16:46:04 -856.104907* 0.0014 FIRE: 43 16:46:04 -856.104908* 0.0012 FIRE: 44 16:46:04 -856.104910* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692438 Iterations: 393 Function evaluations: 709 Current VFE: 0.6924384714030793 Energy of Supercell: -860.1600002821403 Unrelaxed Cell Volume: 4195.349928035238 Current Relaxed Cell Volume: 4188.7080378064275 Current Relaxation Volume: 6.641890228810553 Current Cell: [[1.61198139e+01 0.00000000e+00 0.00000000e+00] [5.94336049e-06 1.61198141e+01 0.00000000e+00] [1.04781962e-05 8.90138321e-06 1.61198144e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:07 -856.107562* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692438 Iterations: 127 Function evaluations: 295 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:08 -856.107562* 0.0007 FIRE: 1 16:46:08 -856.107562* 0.0006 FIRE: 2 16:46:08 -856.107563* 0.0006 FIRE: 3 16:46:08 -856.107563* 0.0005 FIRE: 4 16:46:08 -856.107564* 0.0004 FIRE: 5 16:46:08 -856.107564* 0.0003 FIRE: 6 16:46:08 -856.107565* 0.0003 FIRE: 7 16:46:08 -856.107565* 0.0002 FIRE: 8 16:46:08 -856.107565* 0.0002 FIRE: 9 16:46:08 -856.107565* 0.0003 FIRE: 10 16:46:08 -856.107565* 0.0003 FIRE: 11 16:46:08 -856.107565* 0.0003 FIRE: 12 16:46:08 -856.107565* 0.0003 FIRE: 13 16:46:08 -856.107565* 0.0003 FIRE: 14 16:46:08 -856.107565* 0.0002 FIRE: 15 16:46:08 -856.107565* 0.0002 FIRE: 16 16:46:08 -856.107565* 0.0002 FIRE: 17 16:46:08 -856.107565* 0.0001 FIRE: 18 16:46:08 -856.107566* 0.0001 FIRE: 19 16:46:08 -856.107566* 0.0001 FIRE: 20 16:46:08 -856.107566* 0.0001 Optimization terminated successfully. Current function value: 0.692435 Iterations: 228 Function evaluations: 499 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6924347444794421 Vacancy Formation Energy (unrelaxed): 0.7814796948962339 Unrelaxed Cell Volume: 4195.349928035238 Relaxed Cell Volume: 4188.7080378064275 Relaxation Volume: 6.641890228810553 Relaxed Cell Vector: [16.11981235463703, 9.182865870255566e-06, 16.119814032816386, 1.1642227551330264e-06, 4.637508137580649e-06, 16.11981211541051] Unrelaxed Cell Vector: [16.128329849243162, 0.0, 16.128329849243162, 0.0, 0.0, 16.128329849243162] Relaxed Cell: [[1.61198124e+01 0.00000000e+00 0.00000000e+00] [9.18286587e-06 1.61198140e+01 0.00000000e+00] [1.16422276e-06 4.63750814e-06 1.61198121e+01]] Unrelaxed Cell: [[16.12832985 0. 0. ] [ 0. 16.12832985 0. ] [ 0. 0. 16.12832985]] Supercell Size: 5 Unrelaxed Cell: [[20.16041231 0. 0. ] [ 0. 20.16041231 0. ] [ 0. 0. 20.16041231]] Unrelaxed Cell Vector: [20.16041231155395, 0.0, 20.16041231155395, 0.0, 0.0, 20.16041231155395] Unrelaxed Cell Energy: -1680.0000005509544 Energy of Unrelaxed Cell With Vacancy: -1680.0000005509544 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:10 -1675.858521* 0.2309 FIRE: 1 16:46:10 -1675.865876* 0.2194 FIRE: 2 16:46:10 -1675.879101* 0.1972 FIRE: 3 16:46:10 -1675.895560* 0.1652 FIRE: 4 16:46:10 -1675.912072* 0.1254 FIRE: 5 16:46:10 -1675.925655* 0.0799 FIRE: 6 16:46:10 -1675.934284* 0.0430 FIRE: 7 16:46:10 -1675.937604* 0.0418 FIRE: 8 16:46:10 -1675.936890* 0.0526 FIRE: 9 16:46:10 -1675.937156* 0.0515 FIRE: 10 16:46:10 -1675.937667* 0.0493 FIRE: 11 16:46:10 -1675.938387* 0.0460 FIRE: 12 16:46:10 -1675.939260* 0.0418 FIRE: 13 16:46:10 -1675.940222* 0.0366 FIRE: 14 16:46:10 -1675.941205* 0.0307 FIRE: 15 16:46:10 -1675.942138* 0.0241 FIRE: 16 16:46:10 -1675.943038* 0.0163 FIRE: 17 16:46:10 -1675.943798* 0.0105 FIRE: 18 16:46:10 -1675.944304* 0.0073 FIRE: 19 16:46:10 -1675.944492* 0.0124 FIRE: 20 16:46:10 -1675.944502* 0.0123 FIRE: 21 16:46:10 -1675.944522* 0.0121 FIRE: 22 16:46:10 -1675.944552* 0.0118 FIRE: 23 16:46:10 -1675.944590* 0.0113 FIRE: 24 16:46:10 -1675.944636* 0.0108 FIRE: 25 16:46:10 -1675.944688* 0.0102 FIRE: 26 16:46:10 -1675.944744* 0.0095 FIRE: 27 16:46:10 -1675.944810* 0.0086 FIRE: 28 16:46:10 -1675.944886* 0.0076 FIRE: 29 16:46:10 -1675.944970* 0.0064 FIRE: 30 16:46:10 -1675.945060* 0.0050 FIRE: 31 16:46:10 -1675.945154* 0.0038 FIRE: 32 16:46:10 -1675.945249* 0.0043 FIRE: 33 16:46:10 -1675.945344* 0.0047 FIRE: 34 16:46:10 -1675.945442* 0.0048 FIRE: 35 16:46:10 -1675.945543* 0.0046 FIRE: 36 16:46:10 -1675.945647* 0.0041 FIRE: 37 16:46:10 -1675.945747* 0.0029 FIRE: 38 16:46:10 -1675.945821* 0.0014 FIRE: 39 16:46:10 -1675.945848* 0.0015 FIRE: 40 16:46:10 -1675.945849* 0.0014 FIRE: 41 16:46:10 -1675.945851* 0.0013 FIRE: 42 16:46:10 -1675.945854* 0.0012 FIRE: 43 16:46:10 -1675.945857* 0.0011 FIRE: 44 16:46:10 -1675.945860* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692788 Iterations: 261 Function evaluations: 520 Current VFE: 0.6927882357467752 Energy of Supercell: -1680.0000005509544 Unrelaxed Cell Volume: 8194.042828193831 Current Relaxed Cell Volume: 8187.414141407578 Current Relaxation Volume: 6.628686786252729 Current Cell: [[2.01549745e+01 0.00000000e+00 0.00000000e+00] [1.14115989e-04 2.01549755e+01 0.00000000e+00] [4.73921126e-05 3.74474467e-05 2.01549735e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:13 -1675.947212* 0.0011 FIRE: 1 16:46:13 -1675.947214* 0.0010 FIRE: 2 16:46:13 -1675.947216* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692785 Iterations: 292 Function evaluations: 559 Current VFE: 0.6927847465783543 Energy of Supercell: -1680.0000005509544 Unrelaxed Cell Volume: 8194.042828193831 Current Relaxed Cell Volume: 8187.41346835471 Current Relaxation Volume: 6.629359839121207 Current Cell: [[ 2.01549739e+01 0.00000000e+00 0.00000000e+00] [-7.31597187e-07 2.01549738e+01 0.00000000e+00] [-4.21953167e-07 4.09573514e-07 2.01549741e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:17 -1675.947216* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692785 Iterations: 113 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:19 -1675.947216* 0.0009 FIRE: 1 16:46:19 -1675.947217* 0.0009 FIRE: 2 16:46:19 -1675.947219* 0.0008 FIRE: 3 16:46:19 -1675.947221* 0.0007 FIRE: 4 16:46:19 -1675.947224* 0.0006 FIRE: 5 16:46:19 -1675.947227* 0.0006 FIRE: 6 16:46:19 -1675.947230* 0.0005 FIRE: 7 16:46:19 -1675.947232* 0.0004 FIRE: 8 16:46:19 -1675.947235* 0.0004 FIRE: 9 16:46:19 -1675.947236* 0.0003 FIRE: 10 16:46:19 -1675.947237* 0.0002 FIRE: 11 16:46:19 -1675.947237* 0.0002 FIRE: 12 16:46:19 -1675.947237* 0.0002 FIRE: 13 16:46:19 -1675.947237* 0.0002 FIRE: 14 16:46:19 -1675.947237* 0.0002 FIRE: 15 16:46:19 -1675.947238* 0.0002 FIRE: 16 16:46:19 -1675.947238* 0.0002 FIRE: 17 16:46:19 -1675.947238* 0.0002 FIRE: 18 16:46:19 -1675.947238* 0.0001 FIRE: 19 16:46:19 -1675.947238* 0.0001 FIRE: 20 16:46:19 -1675.947238* 0.0001 Optimization terminated successfully. Current function value: 0.692762 Iterations: 166 Function evaluations: 406 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6927624713266596 Vacancy Formation Energy (unrelaxed): 0.7814796948982803 Unrelaxed Cell Volume: 8194.042828193831 Relaxed Cell Volume: 8187.41346835471 Relaxation Volume: 6.629359839121207 Relaxed Cell Vector: [20.154971818985807, -7.36055113540187e-07, 20.154970748671353, -4.3248613746520266e-07, 4.2032062676159394e-07, 20.154972032877986] Unrelaxed Cell Vector: [20.16041231155395, 0.0, 20.16041231155395, 0.0, 0.0, 20.16041231155395] Relaxed Cell: [[ 2.01549718e+01 0.00000000e+00 0.00000000e+00] [-7.36055114e-07 2.01549707e+01 0.00000000e+00] [-4.32486137e-07 4.20320627e-07 2.01549720e+01]] Unrelaxed Cell: [[20.16041231 0. 0. ] [ 0. 20.16041231 0. ] [ 0. 0. 20.16041231]] Supercell Size: 6 Unrelaxed Cell: [[24.19249477 0. 0. ] [ 0. 24.19249477 0. ] [ 0. 0. 24.19249477]] Unrelaxed Cell Vector: [24.192494773864745, 0.0, 24.192494773864745, 0.0, 0.0, 24.192494773864745] Unrelaxed Cell Energy: -2903.0400009532946 Energy of Unrelaxed Cell With Vacancy: -2903.0400009532946 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:21 -2898.898521* 0.2309 FIRE: 1 16:46:21 -2898.905877* 0.2194 FIRE: 2 16:46:21 -2898.919102* 0.1972 FIRE: 3 16:46:21 -2898.935560* 0.1652 FIRE: 4 16:46:21 -2898.952072* 0.1254 FIRE: 5 16:46:21 -2898.965656* 0.0799 FIRE: 6 16:46:21 -2898.974287* 0.0430 FIRE: 7 16:46:21 -2898.977609* 0.0418 FIRE: 8 16:46:21 -2898.976900* 0.0526 FIRE: 9 16:46:21 -2898.977167* 0.0515 FIRE: 10 16:46:21 -2898.977679* 0.0493 FIRE: 11 16:46:21 -2898.978400* 0.0460 FIRE: 12 16:46:21 -2898.979275* 0.0418 FIRE: 13 16:46:21 -2898.980240* 0.0366 FIRE: 14 16:46:21 -2898.981225* 0.0307 FIRE: 15 16:46:21 -2898.982162* 0.0241 FIRE: 16 16:46:21 -2898.983067* 0.0163 FIRE: 17 16:46:21 -2898.983834* 0.0105 FIRE: 18 16:46:21 -2898.984349* 0.0073 FIRE: 19 16:46:21 -2898.984552* 0.0124 FIRE: 20 16:46:21 -2898.984563* 0.0123 FIRE: 21 16:46:21 -2898.984584* 0.0121 FIRE: 22 16:46:21 -2898.984615* 0.0118 FIRE: 23 16:46:21 -2898.984654* 0.0113 FIRE: 24 16:46:21 -2898.984702* 0.0108 FIRE: 25 16:46:21 -2898.984756* 0.0102 FIRE: 26 16:46:21 -2898.984815* 0.0095 FIRE: 27 16:46:21 -2898.984885* 0.0086 FIRE: 28 16:46:21 -2898.984966* 0.0076 FIRE: 29 16:46:21 -2898.985056* 0.0064 FIRE: 30 16:46:21 -2898.985153* 0.0050 FIRE: 31 16:46:21 -2898.985256* 0.0039 FIRE: 32 16:46:21 -2898.985363* 0.0044 FIRE: 33 16:46:21 -2898.985474* 0.0048 FIRE: 34 16:46:21 -2898.985589* 0.0049 FIRE: 35 16:46:21 -2898.985713* 0.0047 FIRE: 36 16:46:21 -2898.985844* 0.0042 FIRE: 37 16:46:21 -2898.985974* 0.0031 FIRE: 38 16:46:21 -2898.986084* 0.0014 FIRE: 39 16:46:21 -2898.986150* 0.0015 FIRE: 40 16:46:21 -2898.986164* 0.0028 FIRE: 41 16:46:21 -2898.986167* 0.0027 FIRE: 42 16:46:21 -2898.986173* 0.0025 FIRE: 43 16:46:21 -2898.986180* 0.0023 FIRE: 44 16:46:21 -2898.986188* 0.0020 FIRE: 45 16:46:21 -2898.986197* 0.0016 FIRE: 46 16:46:21 -2898.986205* 0.0012 FIRE: 47 16:46:21 -2898.986212* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.693007 Iterations: 176 Function evaluations: 393 Current VFE: 0.6930068919755286 Energy of Supercell: -2903.0400009532946 Unrelaxed Cell Volume: 14159.306007118927 Current Relaxed Cell Volume: 14152.6793525021 Current Relaxation Volume: 6.626654616826272 Current Cell: [[ 2.41887202e+01 0.00000000e+00 0.00000000e+00] [ 8.27124655e-05 2.41887194e+01 0.00000000e+00] [-5.16762844e-05 1.04130201e-04 2.41887207e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:25 -2898.986994* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.693007 Iterations: 273 Function evaluations: 525 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:30 -2898.986994* 0.0009 FIRE: 1 16:46:30 -2898.986995* 0.0009 FIRE: 2 16:46:30 -2898.986998* 0.0008 FIRE: 3 16:46:30 -2898.987001* 0.0007 FIRE: 4 16:46:30 -2898.987005* 0.0006 FIRE: 5 16:46:30 -2898.987009* 0.0005 FIRE: 6 16:46:30 -2898.987014* 0.0004 FIRE: 7 16:46:30 -2898.987019* 0.0003 FIRE: 8 16:46:30 -2898.987024* 0.0003 FIRE: 9 16:46:30 -2898.987028* 0.0003 FIRE: 10 16:46:30 -2898.987032* 0.0002 FIRE: 11 16:46:30 -2898.987035* 0.0002 FIRE: 12 16:46:30 -2898.987036* 0.0003 FIRE: 13 16:46:30 -2898.987036* 0.0003 FIRE: 14 16:46:30 -2898.987036* 0.0003 FIRE: 15 16:46:30 -2898.987036* 0.0003 FIRE: 16 16:46:30 -2898.987036* 0.0003 FIRE: 17 16:46:30 -2898.987036* 0.0002 FIRE: 18 16:46:30 -2898.987037* 0.0002 FIRE: 19 16:46:30 -2898.987037* 0.0002 FIRE: 20 16:46:30 -2898.987037* 0.0002 Optimization terminated successfully. Current function value: 0.692964 Iterations: 335 Function evaluations: 653 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6929639547079205 Vacancy Formation Energy (unrelaxed): 0.7814796949032825 Unrelaxed Cell Volume: 14159.306007118927 Relaxed Cell Volume: 14152.6793525021 Relaxation Volume: 6.626654616826272 Relaxed Cell Vector: [24.188720805478304, -6.611579811466772e-07, 24.188718851810588, 1.870135187160151e-07, -5.269435835715801e-07, 24.188719445474263] Unrelaxed Cell Vector: [24.192494773864745, 0.0, 24.192494773864745, 0.0, 0.0, 24.192494773864745] Relaxed Cell: [[ 2.41887208e+01 0.00000000e+00 0.00000000e+00] [-6.61157981e-07 2.41887189e+01 0.00000000e+00] [ 1.87013519e-07 -5.26943584e-07 2.41887194e+01]] Unrelaxed Cell: [[24.19249477 0. 0. ] [ 0. 24.19249477 0. ] [ 0. 0. 24.19249477]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7814796948962339, 0.7814796948982803, 0.7814796949032825] Formation Energy By Size: [0.6924347444794421, 0.6927624713266596, 0.6929639547079205] Relaxation Volume By Size: [6.641890228810553, 6.629359839121207, 6.626654616826272] [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: [0.78147969 0.78147969] Fitting Results: (array([ 7.81479695e-01, -2.68367414e-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: [0.69243474 0.69276247] Fitting Results: (array([ 0.69310632, -0.04298057]), 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: [6.64189023 6.62935984] Fitting Results: (array([6.6162132, 1.6433298]), 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: [0.78147969 0.78147969] Fitting Results: (array([ 7.81479695e-01, -1.48420322e-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: [0.69276247 0.69296395] Fitting Results: (array([ 0.69324072, -0.05978078]), 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: [6.62935984 6.62665462] Fitting Results: (array([6.62293865, 0.80264837]), 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: [0.78147969 0.78147969 0.78147969] Fitting Results: (array([ 7.81479695e-01, -5.77527073e-10]), array([5.12765968e-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: [0.69243474 0.69276247 0.69296395] Fitting Results: (array([ 0.69316543, -0.04725283]), array([9.79042911e-10]), 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: [6.64189023 6.62935984 6.62665462] Fitting Results: (array([6.61917113, 1.42954625]), array([2.45151771e-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: [0.78147969 0.78147969 0.78147969] Fitting Results: (array([ 7.81479695e-01, -6.75731078e-09, 2.14540381e-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: [0.69243474 0.69276247 0.69296395] Fitting Results: (array([ 0.69334931, -0.13264431, 0.29644922]), 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: [6.64189023 6.62935984 6.62665462] Fitting Results: (array([ 6.62837246, -2.84343706, 14.83429692]), 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: [0.78147969 0.78147969 0.78147969] Fitting Results: (array([ 7.81479695e-01, -3.83925034e-09, 4.14707883e-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: [0.69243474 0.69276247 0.69296395] Fitting Results: (array([ 0.69331768, -0.09232291, 0.57303818]), 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: [6.64189023 6.62935984 6.62665462] Fitting Results: (array([ 6.62678997, -0.82575746, 28.67478774]), 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: [0.78147969 0.78147969 0.78147969] Fitting Results: (array([ 7.81479695e-01, -2.88071833e-09, 1.10576711e-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: [0.69243474 0.69276247 0.69296395] Fitting Results: (array([ 0.69329731, -0.07907804, 1.52793519]), 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: [6.64189023 6.62935984 6.62665462] Fitting Results: (array([ 6.62577042, -0.16298486, 76.45776302]), 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: [[0.7814796949004268, 0.781479694910154], [0.7814796949047049], [0.7814796949180126], [0.7814796949157242], [0.7814796949142491]] Formation Energy Fits By Size: [[0.6931063158876741, 0.6932407175942681], [0.6931654272386684], [0.6933493070525752], [0.693317682429023], [0.6932973077865174]] Relaxation Volume Fits By Size: [[6.616213200758611, 6.622938652135429], [6.619171128354949], [6.628372460532586], [6.626789966727994], [6.6257704211361865]] [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" 0.781479694910154 "source-unit" "eV" "source-std-uncert-value" 4.2937267608068205e-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" 4.0320824623107905 "source-unit" "angstrom" } "host-b" { "source-value" 4.0320824623107905 "source-unit" "angstrom" } "host-c" { "source-value" 4.0320824623107905 "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" 3.360000001102206 "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" 4.0320824623107905 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0320824623107905 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0320824623107905 "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" 0.6932407175942681 "source-unit" "eV" "source-std-uncert-value" 0.00011677019913098433 } "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" 4.0320824623107905 "source-unit" "angstrom" } "host-b" { "source-value" 4.0320824623107905 "source-unit" "angstrom" } "host-c" { "source-value" 4.0320824623107905 "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" 3.360000001102206 "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" 4.0320824623107905 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0320824623107905 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0320824623107905 "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" 6.622938652135429 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005478582964124369 } "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" 4.0320824623107905 "source-unit" "angstrom" } "host-b" { "source-value" 4.0320824623107905 "source-unit" "angstrom" } "host-c" { "source-value" 4.0320824623107905 "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" ] } } ]