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_ErcolessiAdams_1994_Al__MO_123629422045_005 [4.032082033157349] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.12832813 0. 0. ] [ 0. 16.12832813 0. ] [ 0. 0. 16.12832813]] Unrelaxed Cell Vector: [16.128328132629395, 0.0, 16.128328132629395, 0.0, 0.0, 16.128328132629395] Unrelaxed Cell Energy: -860.1600003360876 Energy of Unrelaxed Cell With Vacancy: -860.1600003360876 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:44 -856.018521* 0.2309 FIRE: 1 16:36:44 -856.025877* 0.2194 FIRE: 2 16:36:44 -856.039101* 0.1972 FIRE: 3 16:36:44 -856.055557* 0.1652 FIRE: 4 16:36:44 -856.072061* 0.1253 FIRE: 5 16:36:44 -856.085630* 0.0799 FIRE: 6 16:36:44 -856.094232* 0.0429 FIRE: 7 16:36:44 -856.097503* 0.0417 FIRE: 8 16:36:44 -856.096708* 0.0527 FIRE: 9 16:36:44 -856.096971* 0.0516 FIRE: 10 16:36:44 -856.097476* 0.0494 FIRE: 11 16:36:44 -856.098185* 0.0461 FIRE: 12 16:36:44 -856.099045* 0.0419 FIRE: 13 16:36:44 -856.099991* 0.0367 FIRE: 14 16:36:44 -856.100954* 0.0308 FIRE: 15 16:36:44 -856.101865* 0.0242 FIRE: 16 16:36:44 -856.102735* 0.0163 FIRE: 17 16:36:44 -856.103456* 0.0102 FIRE: 18 16:36:44 -856.103909* 0.0070 FIRE: 19 16:36:44 -856.104030* 0.0124 FIRE: 20 16:36:44 -856.104039* 0.0123 FIRE: 21 16:36:44 -856.104056* 0.0121 FIRE: 22 16:36:44 -856.104082* 0.0117 FIRE: 23 16:36:44 -856.104115* 0.0113 FIRE: 24 16:36:44 -856.104154* 0.0107 FIRE: 25 16:36:44 -856.104198* 0.0101 FIRE: 26 16:36:44 -856.104246* 0.0094 FIRE: 27 16:36:44 -856.104301* 0.0085 FIRE: 28 16:36:44 -856.104362* 0.0074 FIRE: 29 16:36:44 -856.104428* 0.0062 FIRE: 30 16:36:44 -856.104496* 0.0047 FIRE: 31 16:36:44 -856.104563* 0.0034 FIRE: 32 16:36:44 -856.104626* 0.0039 FIRE: 33 16:36:44 -856.104683* 0.0042 FIRE: 34 16:36:44 -856.104737* 0.0043 FIRE: 35 16:36:44 -856.104789* 0.0042 FIRE: 36 16:36:44 -856.104840* 0.0037 FIRE: 37 16:36:44 -856.104883* 0.0028 FIRE: 38 16:36:44 -856.104903* 0.0018 FIRE: 39 16:36:44 -856.104904* 0.0017 FIRE: 40 16:36:44 -856.104905* 0.0017 FIRE: 41 16:36:44 -856.104906* 0.0015 FIRE: 42 16:36:44 -856.104907* 0.0014 FIRE: 43 16:36:44 -856.104909* 0.0012 FIRE: 44 16:36:44 -856.104910* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692438 Iterations: 289 Function evaluations: 546 Current VFE: 0.6924379714480438 Energy of Supercell: -860.1600003360876 Unrelaxed Cell Volume: 4195.348588443096 Current Relaxed Cell Volume: 4188.707058469929 Current Relaxation Volume: 6.641529973167053 Current Cell: [[1.61198130e+01 0.00000000e+00 0.00000000e+00] [3.65142732e-05 1.61198129e+01 0.00000000e+00] [6.86674708e-05 4.50724344e-05 1.61198128e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:47 -856.107562* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692438 Iterations: 233 Function evaluations: 461 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:52 -856.107562* 0.0007 FIRE: 1 16:36:52 -856.107563* 0.0006 FIRE: 2 16:36:52 -856.107563* 0.0006 FIRE: 3 16:36:52 -856.107564* 0.0005 FIRE: 4 16:36:52 -856.107564* 0.0004 FIRE: 5 16:36:52 -856.107565* 0.0003 FIRE: 6 16:36:52 -856.107565* 0.0003 FIRE: 7 16:36:52 -856.107566* 0.0002 FIRE: 8 16:36:52 -856.107566* 0.0002 FIRE: 9 16:36:52 -856.107566* 0.0003 FIRE: 10 16:36:52 -856.107566* 0.0003 FIRE: 11 16:36:52 -856.107566* 0.0003 FIRE: 12 16:36:52 -856.107566* 0.0003 FIRE: 13 16:36:52 -856.107566* 0.0003 FIRE: 14 16:36:52 -856.107566* 0.0002 FIRE: 15 16:36:52 -856.107566* 0.0002 FIRE: 16 16:36:52 -856.107566* 0.0002 FIRE: 17 16:36:52 -856.107566* 0.0001 FIRE: 18 16:36:52 -856.107566* 0.0001 FIRE: 19 16:36:52 -856.107566* 0.0001 FIRE: 20 16:36:52 -856.107566* 0.0001 Optimization terminated successfully. Current function value: 0.692434 Iterations: 325 Function evaluations: 648 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.692434223517921 Vacancy Formation Energy (unrelaxed): 0.7814788448719128 Unrelaxed Cell Volume: 4195.348588443096 Relaxed Cell Volume: 4188.707058469929 Relaxation Volume: 6.641529973167053 Relaxed Cell Vector: [16.119811452836586, 2.4444867716838413e-07, 16.119811530087947, -7.13925581050825e-08, -2.448722100872704e-07, 16.11981158913325] Unrelaxed Cell Vector: [16.128328132629395, 0.0, 16.128328132629395, 0.0, 0.0, 16.128328132629395] Relaxed Cell: [[ 1.61198115e+01 0.00000000e+00 0.00000000e+00] [ 2.44448677e-07 1.61198115e+01 0.00000000e+00] [-7.13925581e-08 -2.44872210e-07 1.61198116e+01]] Unrelaxed Cell: [[16.12832813 0. 0. ] [ 0. 16.12832813 0. ] [ 0. 0. 16.12832813]] Supercell Size: 5 Unrelaxed Cell: [[20.16041017 0. 0. ] [ 0. 20.16041017 0. ] [ 0. 0. 20.16041017]] Unrelaxed Cell Vector: [20.160410165786743, 0.0, 20.160410165786743, 0.0, 0.0, 20.160410165786743] Unrelaxed Cell Energy: -1680.0000006571656 Energy of Unrelaxed Cell With Vacancy: -1680.0000006571656 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:59 -1675.858522* 0.2309 FIRE: 1 16:36:59 -1675.865877* 0.2194 FIRE: 2 16:36:59 -1675.879102* 0.1972 FIRE: 3 16:36:59 -1675.895561* 0.1652 FIRE: 4 16:36:59 -1675.912073* 0.1254 FIRE: 5 16:36:59 -1675.925656* 0.0799 FIRE: 6 16:36:59 -1675.934285* 0.0430 FIRE: 7 16:36:59 -1675.937604* 0.0418 FIRE: 8 16:36:59 -1675.936891* 0.0526 FIRE: 9 16:36:59 -1675.937157* 0.0515 FIRE: 10 16:36:59 -1675.937669* 0.0493 FIRE: 11 16:36:59 -1675.938388* 0.0460 FIRE: 12 16:36:59 -1675.939261* 0.0418 FIRE: 13 16:36:59 -1675.940224* 0.0366 FIRE: 14 16:36:59 -1675.941206* 0.0307 FIRE: 15 16:36:59 -1675.942139* 0.0241 FIRE: 16 16:36:59 -1675.943039* 0.0163 FIRE: 17 16:36:59 -1675.943799* 0.0105 FIRE: 18 16:36:59 -1675.944304* 0.0073 FIRE: 19 16:36:59 -1675.944492* 0.0124 FIRE: 20 16:36:59 -1675.944503* 0.0123 FIRE: 21 16:36:59 -1675.944523* 0.0121 FIRE: 22 16:36:59 -1675.944553* 0.0118 FIRE: 23 16:36:59 -1675.944591* 0.0113 FIRE: 24 16:36:59 -1675.944636* 0.0108 FIRE: 25 16:36:59 -1675.944688* 0.0102 FIRE: 26 16:36:59 -1675.944745* 0.0095 FIRE: 27 16:36:59 -1675.944811* 0.0086 FIRE: 28 16:36:59 -1675.944887* 0.0076 FIRE: 29 16:36:59 -1675.944971* 0.0064 FIRE: 30 16:36:59 -1675.945061* 0.0050 FIRE: 31 16:36:59 -1675.945154* 0.0038 FIRE: 32 16:36:59 -1675.945249* 0.0043 FIRE: 33 16:36:59 -1675.945345* 0.0047 FIRE: 34 16:36:59 -1675.945442* 0.0048 FIRE: 35 16:36:59 -1675.945544* 0.0046 FIRE: 36 16:36:59 -1675.945648* 0.0041 FIRE: 37 16:36:59 -1675.945747* 0.0029 FIRE: 38 16:36:59 -1675.945822* 0.0014 FIRE: 39 16:36:59 -1675.945849* 0.0015 FIRE: 40 16:36:59 -1675.945850* 0.0014 FIRE: 41 16:36:59 -1675.945852* 0.0013 FIRE: 42 16:36:59 -1675.945854* 0.0012 FIRE: 43 16:36:59 -1675.945858* 0.0011 FIRE: 44 16:36:59 -1675.945861* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692788 Iterations: 266 Function evaluations: 520 Current VFE: 0.6927876957959143 Energy of Supercell: -1680.0000006571656 Unrelaxed Cell Volume: 8194.040211802912 Current Relaxed Cell Volume: 8187.412123280902 Current Relaxation Volume: 6.62808852201033 Current Cell: [[2.01549728e+01 0.00000000e+00 0.00000000e+00] [1.03193620e-04 2.01549728e+01 0.00000000e+00] [4.15040855e-05 3.85779868e-05 2.01549729e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:04 -1675.947213* 0.0011 FIRE: 1 16:37:04 -1675.947214* 0.0010 FIRE: 2 16:37:04 -1675.947216* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692784 Iterations: 286 Function evaluations: 542 Current VFE: 0.6927842217294256 Energy of Supercell: -1680.0000006571656 Unrelaxed Cell Volume: 8194.040211802912 Current Relaxed Cell Volume: 8187.411208850393 Current Relaxation Volume: 6.629002952518931 Current Cell: [[2.01549727e+01 0.00000000e+00 0.00000000e+00] [2.13744832e-07 2.01549716e+01 0.00000000e+00] [1.41527617e-06 6.59905263e-07 2.01549720e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:12 -1675.947216* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692784 Iterations: 128 Function evaluations: 301 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:16 -1675.947216* 0.0009 FIRE: 1 16:37:16 -1675.947217* 0.0009 FIRE: 2 16:37:16 -1675.947219* 0.0008 FIRE: 3 16:37:16 -1675.947222* 0.0007 FIRE: 4 16:37:16 -1675.947225* 0.0006 FIRE: 5 16:37:16 -1675.947228* 0.0006 FIRE: 6 16:37:16 -1675.947230* 0.0005 FIRE: 7 16:37:16 -1675.947233* 0.0004 FIRE: 8 16:37:16 -1675.947235* 0.0004 FIRE: 9 16:37:16 -1675.947237* 0.0003 FIRE: 10 16:37:16 -1675.947238* 0.0002 FIRE: 11 16:37:16 -1675.947238* 0.0002 FIRE: 12 16:37:16 -1675.947238* 0.0002 FIRE: 13 16:37:16 -1675.947238* 0.0002 FIRE: 14 16:37:16 -1675.947238* 0.0002 FIRE: 15 16:37:16 -1675.947238* 0.0002 FIRE: 16 16:37:16 -1675.947238* 0.0002 FIRE: 17 16:37:16 -1675.947238* 0.0002 FIRE: 18 16:37:16 -1675.947238* 0.0001 FIRE: 19 16:37:16 -1675.947239* 0.0001 FIRE: 20 16:37:16 -1675.947239* 0.0001 Optimization terminated successfully. Current function value: 0.692762 Iterations: 174 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6927619856476213 Vacancy Formation Energy (unrelaxed): 0.7814788448783929 Unrelaxed Cell Volume: 8194.040211802912 Relaxed Cell Volume: 8187.411208850393 Relaxation Volume: 6.629002952518931 Relaxed Cell Vector: [20.15497053163136, 2.0728011016713216e-07, 20.1549702780939, 1.4275909411775844e-06, 6.817151194265482e-07, 20.154969420147488] Unrelaxed Cell Vector: [20.160410165786743, 0.0, 20.160410165786743, 0.0, 0.0, 20.160410165786743] Relaxed Cell: [[2.01549705e+01 0.00000000e+00 0.00000000e+00] [2.07280110e-07 2.01549703e+01 0.00000000e+00] [1.42759094e-06 6.81715119e-07 2.01549694e+01]] Unrelaxed Cell: [[20.16041017 0. 0. ] [ 0. 20.16041017 0. ] [ 0. 0. 20.16041017]] Supercell Size: 6 Unrelaxed Cell: [[24.1924922 0. 0. ] [ 0. 24.1924922 0. ] [ 0. 0. 24.1924922]] Unrelaxed Cell Vector: [24.192492198944095, 0.0, 24.192492198944095, 0.0, 0.0, 24.192492198944095] Unrelaxed Cell Energy: -2903.0400011369375 Energy of Unrelaxed Cell With Vacancy: -2903.0400011369375 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:19 -2898.898522* 0.2309 FIRE: 1 16:37:19 -2898.905878* 0.2194 FIRE: 2 16:37:19 -2898.919103* 0.1972 FIRE: 3 16:37:19 -2898.935561* 0.1652 FIRE: 4 16:37:19 -2898.952074* 0.1254 FIRE: 5 16:37:19 -2898.965657* 0.0799 FIRE: 6 16:37:19 -2898.974288* 0.0430 FIRE: 7 16:37:19 -2898.977609* 0.0418 FIRE: 8 16:37:19 -2898.976902* 0.0526 FIRE: 9 16:37:19 -2898.977168* 0.0515 FIRE: 10 16:37:19 -2898.977681* 0.0493 FIRE: 11 16:37:19 -2898.978401* 0.0460 FIRE: 12 16:37:19 -2898.979276* 0.0418 FIRE: 13 16:37:19 -2898.980241* 0.0366 FIRE: 14 16:37:19 -2898.981226* 0.0307 FIRE: 15 16:37:19 -2898.982163* 0.0241 FIRE: 16 16:37:19 -2898.983068* 0.0162 FIRE: 17 16:37:19 -2898.983834* 0.0105 FIRE: 18 16:37:19 -2898.984349* 0.0073 FIRE: 19 16:37:19 -2898.984552* 0.0124 FIRE: 20 16:37:19 -2898.984563* 0.0123 FIRE: 21 16:37:19 -2898.984584* 0.0121 FIRE: 22 16:37:19 -2898.984615* 0.0118 FIRE: 23 16:37:19 -2898.984655* 0.0113 FIRE: 24 16:37:19 -2898.984703* 0.0108 FIRE: 25 16:37:19 -2898.984757* 0.0102 FIRE: 26 16:37:19 -2898.984816* 0.0095 FIRE: 27 16:37:19 -2898.984886* 0.0086 FIRE: 28 16:37:19 -2898.984966* 0.0076 FIRE: 29 16:37:19 -2898.985056* 0.0064 FIRE: 30 16:37:19 -2898.985154* 0.0050 FIRE: 31 16:37:19 -2898.985257* 0.0039 FIRE: 32 16:37:19 -2898.985364* 0.0044 FIRE: 33 16:37:19 -2898.985474* 0.0048 FIRE: 34 16:37:19 -2898.985590* 0.0049 FIRE: 35 16:37:19 -2898.985714* 0.0047 FIRE: 36 16:37:19 -2898.985845* 0.0042 FIRE: 37 16:37:19 -2898.985975* 0.0031 FIRE: 38 16:37:19 -2898.986085* 0.0013 FIRE: 39 16:37:19 -2898.986150* 0.0015 FIRE: 40 16:37:19 -2898.986165* 0.0028 FIRE: 41 16:37:19 -2898.986168* 0.0027 FIRE: 42 16:37:19 -2898.986174* 0.0025 FIRE: 43 16:37:19 -2898.986181* 0.0023 FIRE: 44 16:37:19 -2898.986189* 0.0020 FIRE: 45 16:37:19 -2898.986198* 0.0016 FIRE: 46 16:37:19 -2898.986206* 0.0012 FIRE: 47 16:37:19 -2898.986213* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.693006 Iterations: 242 Function evaluations: 488 Current VFE: 0.6930062923070182 Energy of Supercell: -2903.0400011369375 Unrelaxed Cell Volume: 14159.301485995444 Current Relaxed Cell Volume: 14152.675556685565 Current Relaxation Volume: 6.625929309879211 Current Cell: [[2.41887184e+01 0.00000000e+00 0.00000000e+00] [1.40687491e-05 2.41887177e+01 0.00000000e+00] [3.28077873e-05 3.22400185e-05 2.41887177e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:25 -2898.986995* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.693006 Iterations: 213 Function evaluations: 430 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:30 -2898.986995* 0.0009 FIRE: 1 16:37:30 -2898.986996* 0.0009 FIRE: 2 16:37:30 -2898.986998* 0.0008 FIRE: 3 16:37:30 -2898.987002* 0.0007 FIRE: 4 16:37:30 -2898.987006* 0.0006 FIRE: 5 16:37:30 -2898.987010* 0.0005 FIRE: 6 16:37:30 -2898.987015* 0.0004 FIRE: 7 16:37:30 -2898.987019* 0.0003 FIRE: 8 16:37:30 -2898.987024* 0.0003 FIRE: 9 16:37:30 -2898.987029* 0.0003 FIRE: 10 16:37:30 -2898.987033* 0.0002 FIRE: 11 16:37:30 -2898.987035* 0.0002 FIRE: 12 16:37:30 -2898.987036* 0.0003 FIRE: 13 16:37:30 -2898.987036* 0.0003 FIRE: 14 16:37:30 -2898.987037* 0.0003 FIRE: 15 16:37:30 -2898.987037* 0.0003 FIRE: 16 16:37:30 -2898.987037* 0.0003 FIRE: 17 16:37:30 -2898.987037* 0.0002 FIRE: 18 16:37:30 -2898.987037* 0.0002 FIRE: 19 16:37:30 -2898.987037* 0.0002 FIRE: 20 16:37:30 -2898.987038* 0.0002 Optimization terminated successfully. Current function value: 0.692963 Iterations: 246 Function evaluations: 535 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6929634486245959 Vacancy Formation Energy (unrelaxed): 0.7814788448763466 Unrelaxed Cell Volume: 14159.301485995444 Relaxed Cell Volume: 14152.675556685565 Relaxation Volume: 6.625929309879211 Relaxed Cell Vector: [24.188719268190603, 2.3880391163850593e-05, 24.18871813099059, 6.616966427769914e-06, 4.750993196427389e-06, 24.188715778548236] Unrelaxed Cell Vector: [24.192492198944095, 0.0, 24.192492198944095, 0.0, 0.0, 24.192492198944095] Relaxed Cell: [[2.41887193e+01 0.00000000e+00 0.00000000e+00] [2.38803912e-05 2.41887181e+01 0.00000000e+00] [6.61696643e-06 4.75099320e-06 2.41887158e+01]] Unrelaxed Cell: [[24.1924922 0. 0. ] [ 0. 24.1924922 0. ] [ 0. 0. 24.1924922]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7814788448719128, 0.7814788448783929, 0.7814788448763466] Formation Energy By Size: [0.692434223517921, 0.6927619856476213, 0.6929634486245959] Relaxation Volume By Size: [6.641529973167053, 6.629002952518931, 6.625929309879211] [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: [0.78147884 0.78147884] Fitting Results: (array([ 7.81478845e-01, -8.49867888e-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: [0.69243422 0.69276199] Fitting Results: (array([ 0.69310587, -0.0429852 ]), 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: [6.64152997 6.62900295] Fitting Results: (array([6.61585985, 1.64288795]), 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: [0.78147884 0.78147884] Fitting Results: (array([7.81478845e-01, 6.07144401e-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: [0.69276199 0.69296345] Fitting Results: (array([ 0.69324018, -0.05977473]), 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: [6.62900295 6.62592931] Fitting Results: (array([6.62170727, 0.9119599 ]), 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: [0.78147884 0.78147884 0.78147884] Fitting Results: (array([ 7.81478845e-01, -4.79340437e-10]), array([7.36382382e-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: [0.69243422 0.69276199 0.69296345] Fitting Results: (array([ 0.69316494, -0.04725474]), array([9.77798396e-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: [6.64152997 6.62900295 6.62592931] Fitting Results: (array([6.61843161, 1.45701446]), array([1.85319616e-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: [0.78147884 0.78147884 0.78147884] Fitting Results: (array([ 7.81478845e-01, 6.92634692e-09, -2.57099448e-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: [0.69243422 0.69276199 0.69296345] Fitting Results: (array([ 0.6933487 , -0.13259193, 0.29626074]), 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: [6.64152997 6.62900295 6.62592931] Fitting Results: (array([ 6.62643168, -2.25811861, 12.89763689]), 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: [0.78147884 0.78147884 0.78147884] Fitting Results: (array([ 7.81478845e-01, 3.42942142e-09, -4.96974825e-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: [0.69243422 0.69276199 0.69296345] Fitting Results: (array([ 0.6933171 , -0.09229617, 0.57267385]), 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: [6.64152997 6.62900295 6.62592931] Fitting Results: (array([ 6.62505579, -0.50385287, 24.93121191]), 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: [0.78147884 0.78147884 0.78147884] Fitting Results: (array([ 7.81478845e-01, 2.28074229e-09, -1.32512170e-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: [0.69243422 0.69276199 0.69296345] Fitting Results: (array([ 0.69329674, -0.07905972, 1.52696376]), 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: [6.64152997 6.62900295 6.62592931] Fitting Results: (array([ 6.62416935, 0.07239286, 66.47598263]), 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: [[0.7814788448851911, 0.7814788448735356], [0.7814788448800651], [0.7814788448641183], [0.781478844866861], [0.7814788448686276]] Formation Energy Fits By Size: [[0.6931058672263227, 0.6932401834830776], [0.6931649409955363], [0.6933487039024424], [0.6933170993851748], [0.6932967376964477]] Relaxation Volume Fits By Size: [[6.61585984888811, 6.621707273286192], [6.618431610547738], [6.626431682402518], [6.625055787705743], [6.624169346716957]] [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" 0.7814788448735356 "source-unit" "eV" "source-std-uncert-value" 4.284368242224549e-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" 4.032082033157349 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082033157349 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082033157349 "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" 3.3600000013133817 "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" 4.032082033157349 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.032082033157349 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.032082033157349 "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" 0.6932401834830776 "source-unit" "eV" "source-std-uncert-value" 0.0001166716012687529 } "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" 4.032082033157349 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082033157349 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082033157349 "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" 3.3600000013133817 "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" 4.032082033157349 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.032082033157349 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.032082033157349 "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" 6.621707273286192 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0047388664527292625 } "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" 4.032082033157349 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082033157349 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082033157349 "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" ] } } ]