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 EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000 [3.613580609858036] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45432244 0. 0. ] [ 0. 14.45432244 0. ] [ 0. 0. 14.45432244]] Unrelaxed Cell Vector: [14.454322439432143, 0.0, 14.454322439432143, 0.0, 0.0, 14.454322439432143] Unrelaxed Cell Energy: -906.4247260107963 Energy of Unrelaxed Cell With Vacancy: -906.4247260107963 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:03 -901.574717* 0.1665 FIRE: 1 18:33:03 -901.578163* 0.1554 FIRE: 2 18:33:03 -901.584196* 0.1340 FIRE: 3 18:33:03 -901.591359* 0.1040 FIRE: 4 18:33:03 -901.598039* 0.0679 FIRE: 5 18:33:03 -901.602962* 0.0345 FIRE: 6 18:33:03 -901.605619* 0.0315 FIRE: 7 18:33:03 -901.606411* 0.0368 FIRE: 8 18:33:03 -901.606525* 0.0358 FIRE: 9 18:33:03 -901.606745* 0.0339 FIRE: 10 18:33:03 -901.607052* 0.0310 FIRE: 11 18:33:03 -901.607420* 0.0272 FIRE: 12 18:33:03 -901.607822* 0.0227 FIRE: 13 18:33:03 -901.608227* 0.0176 FIRE: 14 18:33:03 -901.608607* 0.0121 FIRE: 15 18:33:03 -901.608970* 0.0101 FIRE: 16 18:33:03 -901.609280* 0.0099 FIRE: 17 18:33:03 -901.609508* 0.0092 FIRE: 18 18:33:03 -901.609651* 0.0150 FIRE: 19 18:33:03 -901.609738* 0.0196 FIRE: 20 18:33:03 -901.609817* 0.0217 FIRE: 21 18:33:03 -901.609917* 0.0208 FIRE: 22 18:33:03 -901.610032* 0.0164 FIRE: 23 18:33:03 -901.610108* 0.0088 FIRE: 24 18:33:03 -901.610120* 0.0086 FIRE: 25 18:33:03 -901.610143* 0.0081 FIRE: 26 18:33:03 -901.610174* 0.0074 FIRE: 27 18:33:03 -901.610210* 0.0065 FIRE: 28 18:33:03 -901.610248* 0.0054 FIRE: 29 18:33:03 -901.610284* 0.0042 FIRE: 30 18:33:03 -901.610315* 0.0029 FIRE: 31 18:33:03 -901.610340* 0.0020 FIRE: 32 18:33:03 -901.610354* 0.0012 FIRE: 33 18:33:03 -901.610354* 0.0023 FIRE: 34 18:33:03 -901.610354* 0.0023 FIRE: 35 18:33:03 -901.610355* 0.0022 FIRE: 36 18:33:03 -901.610355* 0.0022 FIRE: 37 18:33:03 -901.610356* 0.0021 FIRE: 38 18:33:03 -901.610357* 0.0020 FIRE: 39 18:33:03 -901.610359* 0.0019 FIRE: 40 18:33:03 -901.610360* 0.0017 FIRE: 41 18:33:03 -901.610361* 0.0016 FIRE: 42 18:33:03 -901.610363* 0.0014 FIRE: 43 18:33:03 -901.610364* 0.0011 FIRE: 44 18:33:03 -901.610366* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271864 Iterations: 306 Function evaluations: 589 Current VFE: 1.2718641285566719 Energy of Supercell: -906.4247260107963 Unrelaxed Cell Volume: 3019.9045434883233 Current Relaxed Cell Volume: 3016.3787391897717 Current Relaxation Volume: 3.5258042985515203 Current Cell: [[1.44486952e+01 0.00000000e+00 0.00000000e+00] [4.53450795e-05 1.44486953e+01 0.00000000e+00] [6.01606658e-05 3.19267182e-05 1.44486946e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:20 -901.612140* 0.0010 FIRE: 1 18:33:20 -901.612141* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271864 Iterations: 261 Function evaluations: 504 Current VFE: 1.2718637985057057 Energy of Supercell: -906.4247260107963 Unrelaxed Cell Volume: 3019.9045434883233 Current Relaxed Cell Volume: 3016.3784773803573 Current Relaxation Volume: 3.5260661079660167 Current Cell: [[ 1.44486943e+01 0.00000000e+00 0.00000000e+00] [-2.75345539e-07 1.44486950e+01 0.00000000e+00] [ 2.50492665e-08 9.27920955e-07 1.44486944e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:33 -901.612141* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271864 Iterations: 100 Function evaluations: 256 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:39 -901.612141* 0.0009 FIRE: 1 18:33:39 -901.612141* 0.0008 FIRE: 2 18:33:40 -901.612141* 0.0006 FIRE: 3 18:33:40 -901.612142* 0.0004 FIRE: 4 18:33:40 -901.612142* 0.0004 FIRE: 5 18:33:40 -901.612143* 0.0003 FIRE: 6 18:33:40 -901.612143* 0.0004 FIRE: 7 18:33:40 -901.612143* 0.0005 FIRE: 8 18:33:40 -901.612143* 0.0005 FIRE: 9 18:33:40 -901.612143* 0.0005 FIRE: 10 18:33:40 -901.612143* 0.0005 FIRE: 11 18:33:40 -901.612143* 0.0004 FIRE: 12 18:33:40 -901.612143* 0.0004 FIRE: 13 18:33:40 -901.612143* 0.0003 FIRE: 14 18:33:40 -901.612143* 0.0003 FIRE: 15 18:33:40 -901.612143* 0.0002 FIRE: 16 18:33:40 -901.612143* 0.0001 FIRE: 17 18:33:40 -901.612143* 0.0001 FIRE: 18 18:33:40 -901.612143* 0.0001 FIRE: 19 18:33:40 -901.612143* 0.0001 FIRE: 20 18:33:40 -901.612143* 0.0001 Optimization terminated successfully. Current function value: 1.271861 Iterations: 187 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.2718609512999137 Vacancy Formation Energy (unrelaxed): 1.3092875300877722 Unrelaxed Cell Volume: 3019.9045434883233 Relaxed Cell Volume: 3016.3784773803573 Relaxation Volume: 3.5260661079660167 Relaxed Cell Vector: [14.448692552924475, -2.676136695107432e-07, 14.448692706812453, 2.5632574497912236e-08, 9.534423032147625e-07, 14.448693095101065] Unrelaxed Cell Vector: [14.454322439432143, 0.0, 14.454322439432143, 0.0, 0.0, 14.454322439432143] Relaxed Cell: [[ 1.44486926e+01 0.00000000e+00 0.00000000e+00] [-2.67613670e-07 1.44486927e+01 0.00000000e+00] [ 2.56325745e-08 9.53442303e-07 1.44486931e+01]] Unrelaxed Cell: [[14.45432244 0. 0. ] [ 0. 14.45432244 0. ] [ 0. 0. 14.45432244]] Supercell Size: 5 Unrelaxed Cell: [[18.06790305 0. 0. ] [ 0. 18.06790305 0. ] [ 0. 0. 18.06790305]] Unrelaxed Cell Vector: [18.06790304929018, 0.0, 18.06790304929018, 0.0, 0.0, 18.06790304929018] Unrelaxed Cell Energy: -1770.360792989914 Energy of Unrelaxed Cell With Vacancy: -1770.360792989914 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:49 -1765.510784* 0.1665 FIRE: 1 18:33:49 -1765.514230* 0.1554 FIRE: 2 18:33:49 -1765.520263* 0.1340 FIRE: 3 18:33:49 -1765.527426* 0.1040 FIRE: 4 18:33:49 -1765.534107* 0.0679 FIRE: 5 18:33:49 -1765.539032* 0.0345 FIRE: 6 18:33:49 -1765.541694* 0.0315 FIRE: 7 18:33:49 -1765.542495* 0.0368 FIRE: 8 18:33:49 -1765.542610* 0.0358 FIRE: 9 18:33:49 -1765.542831* 0.0339 FIRE: 10 18:33:49 -1765.543140* 0.0310 FIRE: 11 18:33:49 -1765.543512* 0.0272 FIRE: 12 18:33:49 -1765.543917* 0.0227 FIRE: 13 18:33:49 -1765.544327* 0.0176 FIRE: 14 18:33:49 -1765.544714* 0.0122 FIRE: 15 18:33:49 -1765.545086* 0.0102 FIRE: 16 18:33:49 -1765.545411* 0.0099 FIRE: 17 18:33:49 -1765.545661* 0.0094 FIRE: 18 18:33:49 -1765.545837* 0.0150 FIRE: 19 18:33:49 -1765.545975* 0.0197 FIRE: 20 18:33:49 -1765.546125* 0.0220 FIRE: 21 18:33:49 -1765.546323* 0.0211 FIRE: 22 18:33:49 -1765.546560* 0.0168 FIRE: 23 18:33:49 -1765.546771* 0.0092 FIRE: 24 18:33:49 -1765.546861* 0.0049 FIRE: 25 18:33:49 -1765.546872* 0.0048 FIRE: 26 18:33:49 -1765.546891* 0.0044 FIRE: 27 18:33:49 -1765.546916* 0.0039 FIRE: 28 18:33:49 -1765.546945* 0.0033 FIRE: 29 18:33:49 -1765.546972* 0.0027 FIRE: 30 18:33:49 -1765.546997* 0.0022 FIRE: 31 18:33:49 -1765.547016* 0.0016 FIRE: 32 18:33:49 -1765.547029* 0.0016 FIRE: 33 18:33:49 -1765.547038* 0.0021 FIRE: 34 18:33:49 -1765.547041* 0.0022 FIRE: 35 18:33:49 -1765.547042* 0.0022 FIRE: 36 18:33:49 -1765.547043* 0.0021 FIRE: 37 18:33:49 -1765.547044* 0.0020 FIRE: 38 18:33:49 -1765.547046* 0.0018 FIRE: 39 18:33:49 -1765.547048* 0.0016 FIRE: 40 18:33:50 -1765.547050* 0.0013 FIRE: 41 18:33:50 -1765.547052* 0.0011 FIRE: 42 18:33:50 -1765.547054* 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.272108 Iterations: 390 Function evaluations: 713 Current VFE: 1.2721075732133613 Energy of Supercell: -1770.360792989914 Unrelaxed Cell Volume: 5898.251061500625 Current Relaxed Cell Volume: 5894.725248225706 Current Relaxation Volume: 3.525813274918619 Current Cell: [[1.80643020e+01 0.00000000e+00 0.00000000e+00] [2.89983345e-05 1.80643022e+01 0.00000000e+00] [5.69113900e-05 1.03698117e-05 1.80643023e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:10 -1765.547964* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.272108 Iterations: 214 Function evaluations: 433 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:21 -1765.547964* 0.0008 FIRE: 1 18:34:21 -1765.547964* 0.0008 FIRE: 2 18:34:21 -1765.547965* 0.0006 FIRE: 3 18:34:21 -1765.547966* 0.0004 FIRE: 4 18:34:22 -1765.547967* 0.0002 FIRE: 5 18:34:22 -1765.547968* 0.0003 FIRE: 6 18:34:22 -1765.547968* 0.0004 FIRE: 7 18:34:22 -1765.547968* 0.0004 FIRE: 8 18:34:22 -1765.547969* 0.0004 FIRE: 9 18:34:22 -1765.547969* 0.0003 FIRE: 10 18:34:22 -1765.547969* 0.0002 FIRE: 11 18:34:22 -1765.547969* 0.0004 FIRE: 12 18:34:22 -1765.547969* 0.0004 FIRE: 13 18:34:22 -1765.547969* 0.0003 FIRE: 14 18:34:22 -1765.547970* 0.0003 FIRE: 15 18:34:22 -1765.547970* 0.0002 FIRE: 16 18:34:22 -1765.547970* 0.0002 FIRE: 17 18:34:22 -1765.547970* 0.0001 FIRE: 18 18:34:22 -1765.547970* 0.0001 FIRE: 19 18:34:22 -1765.547970* 0.0001 FIRE: 20 18:34:22 -1765.547970* 0.0001 Optimization terminated successfully. Current function value: 1.272102 Iterations: 262 Function evaluations: 549 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.2721016343843985 Vacancy Formation Energy (unrelaxed): 1.3092875300858395 Unrelaxed Cell Volume: 5898.251061500625 Relaxed Cell Volume: 5894.725248225706 Relaxation Volume: 3.525813274918619 Relaxed Cell Vector: [18.064301415219607, 3.0939988066730377e-07, 18.06430127053212, 1.4511078698930974e-06, 1.4935275404538525e-05, 18.064302999311916] Unrelaxed Cell Vector: [18.06790304929018, 0.0, 18.06790304929018, 0.0, 0.0, 18.06790304929018] Relaxed Cell: [[1.80643014e+01 0.00000000e+00 0.00000000e+00] [3.09399881e-07 1.80643013e+01 0.00000000e+00] [1.45110787e-06 1.49352754e-05 1.80643030e+01]] Unrelaxed Cell: [[18.06790305 0. 0. ] [ 0. 18.06790305 0. ] [ 0. 0. 18.06790305]] Supercell Size: 6 Unrelaxed Cell: [[21.68148366 0. 0. ] [ 0. 21.68148366 0. ] [ 0. 0. 21.68148366]] Unrelaxed Cell Vector: [21.681483659148213, 0.0, 21.681483659148213, 0.0, 0.0, 21.681483659148213] Unrelaxed Cell Energy: -3059.183450286489 Energy of Unrelaxed Cell With Vacancy: -3059.183450286489 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:33 -3054.333441* 0.1665 FIRE: 1 18:34:33 -3054.336887* 0.1554 FIRE: 2 18:34:33 -3054.342920* 0.1340 FIRE: 3 18:34:33 -3054.350084* 0.1040 FIRE: 4 18:34:33 -3054.356765* 0.0679 FIRE: 5 18:34:33 -3054.361690* 0.0345 FIRE: 6 18:34:33 -3054.364352* 0.0315 FIRE: 7 18:34:33 -3054.365153* 0.0368 FIRE: 8 18:34:33 -3054.365268* 0.0358 FIRE: 9 18:34:33 -3054.365489* 0.0339 FIRE: 10 18:34:33 -3054.365798* 0.0310 FIRE: 11 18:34:33 -3054.366170* 0.0272 FIRE: 12 18:34:33 -3054.366576* 0.0227 FIRE: 13 18:34:33 -3054.366986* 0.0176 FIRE: 14 18:34:33 -3054.367373* 0.0122 FIRE: 15 18:34:33 -3054.367746* 0.0102 FIRE: 16 18:34:33 -3054.368072* 0.0100 FIRE: 17 18:34:33 -3054.368324* 0.0094 FIRE: 18 18:34:33 -3054.368503* 0.0150 FIRE: 19 18:34:33 -3054.368646* 0.0197 FIRE: 20 18:34:33 -3054.368805* 0.0220 FIRE: 21 18:34:33 -3054.369016* 0.0212 FIRE: 22 18:34:33 -3054.369276* 0.0169 FIRE: 23 18:34:33 -3054.369520* 0.0093 FIRE: 24 18:34:33 -3054.369660* 0.0049 FIRE: 25 18:34:33 -3054.369661* 0.0095 FIRE: 26 18:34:33 -3054.369679* 0.0091 FIRE: 27 18:34:33 -3054.369712* 0.0082 FIRE: 28 18:34:33 -3054.369755* 0.0069 FIRE: 29 18:34:33 -3054.369799* 0.0053 FIRE: 30 18:34:34 -3054.369840* 0.0035 FIRE: 31 18:34:34 -3054.369873* 0.0016 FIRE: 32 18:34:34 -3054.369895* 0.0023 FIRE: 33 18:34:34 -3054.369912* 0.0030 FIRE: 34 18:34:34 -3054.369925* 0.0034 FIRE: 35 18:34:34 -3054.369939* 0.0032 FIRE: 36 18:34:34 -3054.369955* 0.0029 FIRE: 37 18:34:34 -3054.369967* 0.0019 FIRE: 38 18:34:34 -3054.369967* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.272237 Iterations: 364 Function evaluations: 657 Current VFE: 1.2722366981347477 Energy of Supercell: -3059.183450286489 Unrelaxed Cell Volume: 10192.177834273089 Current Relaxed Cell Volume: 10188.65768316855 Current Relaxation Volume: 3.5201511045379448 Current Cell: [[2.16789871e+01 0.00000000e+00 0.00000000e+00] [1.16657571e-05 2.16789879e+01 0.00000000e+00] [7.42110437e-05 3.12592505e-05 2.16789869e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:59 -3054.370492* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.272237 Iterations: 217 Function evaluations: 428 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:11 -3054.370492* 0.0010 FIRE: 1 18:35:11 -3054.370494* 0.0009 FIRE: 2 18:35:11 -3054.370497* 0.0009 FIRE: 3 18:35:11 -3054.370500* 0.0008 FIRE: 4 18:35:11 -3054.370504* 0.0006 FIRE: 5 18:35:11 -3054.370507* 0.0006 FIRE: 6 18:35:11 -3054.370509* 0.0005 FIRE: 7 18:35:11 -3054.370511* 0.0004 FIRE: 8 18:35:11 -3054.370512* 0.0003 FIRE: 9 18:35:11 -3054.370512* 0.0003 FIRE: 10 18:35:11 -3054.370512* 0.0003 FIRE: 11 18:35:11 -3054.370513* 0.0003 FIRE: 12 18:35:11 -3054.370513* 0.0002 FIRE: 13 18:35:11 -3054.370513* 0.0002 FIRE: 14 18:35:11 -3054.370513* 0.0002 FIRE: 15 18:35:11 -3054.370513* 0.0002 FIRE: 16 18:35:11 -3054.370514* 0.0002 FIRE: 17 18:35:11 -3054.370514* 0.0001 FIRE: 18 18:35:11 -3054.370514* 0.0001 FIRE: 19 18:35:11 -3054.370514* 0.0001 FIRE: 20 18:35:11 -3054.370514* 0.0001 Optimization terminated successfully. Current function value: 1.272215 Iterations: 275 Function evaluations: 565 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2722146639944185 Vacancy Formation Energy (unrelaxed): 1.3092875300876585 Unrelaxed Cell Volume: 10192.177834273089 Relaxed Cell Volume: 10188.65768316855 Relaxation Volume: 3.5201511045379448 Relaxed Cell Vector: [21.67898420473555, 1.7448263925662805e-05, 21.67898252975605, 7.874262390449858e-07, 3.909254752678898e-06, 21.67898531992072] Unrelaxed Cell Vector: [21.681483659148213, 0.0, 21.681483659148213, 0.0, 0.0, 21.681483659148213] Relaxed Cell: [[2.16789842e+01 0.00000000e+00 0.00000000e+00] [1.74482639e-05 2.16789825e+01 0.00000000e+00] [7.87426239e-07 3.90925475e-06 2.16789853e+01]] Unrelaxed Cell: [[21.68148366 0. 0. ] [ 0. 21.68148366 0. ] [ 0. 0. 21.68148366]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3092875300877722, 1.3092875300858395, 1.3092875300876585] Formation Energy By Size: [1.2718609512999137, 1.2721016343843985, 1.2722146639944185] Relaxation Volume By Size: [3.5260661079660167, 3.525813274918619, 3.5201511045379448] [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: [1.30928753 1.30928753] Fitting Results: (array([1.30928753e+00, 2.53438656e-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: [1.27186095 1.27210163] Fitting Results: (array([ 1.27235415, -0.03156499]), 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: [3.52606611 3.52581327] Fitting Results: (array([3.52554801, 0.03315843]), 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: [1.30928753 1.30928753] Fitting Results: (array([ 1.30928753e+00, -5.39642504e-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: [1.27210163 1.27221466] Fitting Results: (array([ 1.27236992, -0.03353626]), 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: [3.52581327 3.5201511 ] Fitting Results: (array([3.5123734 , 1.67998462]), 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: [1.30928753 1.30928753 1.30928753] Fitting Results: (array([1.30928753e+00, 5.17491075e-11]), array([2.18210899e-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: [1.27186095 1.27210163 1.27221466] Fitting Results: (array([ 1.27236109, -0.03206628]), array([1.3479115e-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: [3.52606611 3.52581327 3.5201511 ] Fitting Results: (array([3.51975367, 0.45194293]), array([9.40735781e-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: [1.30928753 1.30928753 1.30928753] Fitting Results: (array([ 1.30928753e+00, -3.97961381e-09, 1.39954759e-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: [1.27186095 1.27210163 1.27221466] Fitting Results: (array([ 1.27238267, -0.04208574, 0.03478405]), 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: [3.52606611 3.52581327 3.5201511 ] Fitting Results: (array([ 3.50172901, 8.82236794, -29.05917507]), 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: [1.30928753 1.30928753 1.30928753] Fitting Results: (array([ 1.30928753e+00, -2.07602604e-09, 2.70533414e-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: [1.27186095 1.27210163 1.27221466] Fitting Results: (array([ 1.27237896, -0.03735461, 0.06723778]), 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: [3.52606611 3.52581327 3.5201511 ] Fitting Results: (array([ 3.50482899, 4.86989854, -56.17156522]), 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: [1.30928753 1.30928753 1.30928753] Fitting Results: (array([ 1.30928753e+00, -1.45073064e-09, 7.21343777e-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: [1.27186095 1.27210163 1.27221466] Fitting Results: (array([ 1.27237656, -0.03580051, 0.1792812 ]), 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: [3.52606611 3.52581327 3.5201511 ] Fitting Results: (array([ 3.50682619, 3.57158118, -149.77450786]), 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: [[1.3092875300838112, 1.309287530090157], [1.3092875300866023], [1.3092875300952842], [1.3092875300937914], [1.3092875300928286]] Formation Energy Fits By Size: [[1.27235415434189, 1.272369924447743], [1.272361090208152], [1.2723826658577693], [1.2723789551633624], [1.272376564492312]] Relaxation Volume Fits By Size: [[3.525548007459051, 3.5123733979710856], [3.51975366908799], [3.5017290114973623], [3.5048289875026177], [3.5068261939761487]] [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" 1.309287530090157 "source-unit" "eV" "source-std-uncert-value" 2.2034140329197413e-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" 3.613580609858036 "source-unit" "angstrom" } "host-b" { "source-value" 3.613580609858036 "source-unit" "angstrom" } "host-c" { "source-value" 3.613580609858036 "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" 3.540721585980174 "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" 3.613580609858036 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.613580609858036 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.613580609858036 "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" 1.272369924447743 "source-unit" "eV" "source-std-uncert-value" 2.5452836177949425e-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" 3.613580609858036 "source-unit" "angstrom" } "host-b" { "source-value" 3.613580609858036 "source-unit" "angstrom" } "host-c" { "source-value" 3.613580609858036 "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" 3.540721585980174 "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" 3.613580609858036 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.613580609858036 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.613580609858036 "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" 3.5123733979710856 "source-unit" "angstrom^3" "source-std-uncert-value" 0.011590560594912109 } "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" 3.613580609858036 "source-unit" "angstrom" } "host-b" { "source-value" 3.613580609858036 "source-unit" "angstrom" } "host-c" { "source-value" 3.613580609858036 "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" ] } } ]