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 Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 [4.0415970236062995] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.16638809 0. 0. ] [ 0. 16.16638809 0. ] [ 0. 0. 16.16638809]] Unrelaxed Cell Vector: [16.166388094425198, 0.0, 16.166388094425198, 0.0, 0.0, 16.166388094425198] Unrelaxed Cell Energy: -862.665913472789 Energy of Unrelaxed Cell With Vacancy: -862.665913472789 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:23 -858.575502* 0.1523 FIRE: 1 16:50:23 -858.579212* 0.1421 FIRE: 2 16:50:23 -858.585682* 0.1200 FIRE: 3 16:50:23 -858.593206* 0.0892 FIRE: 4 16:50:23 -858.599859* 0.0606 FIRE: 5 16:50:23 -858.604090* 0.0386 FIRE: 6 16:50:23 -858.605303* 0.0248 FIRE: 7 16:50:23 -858.605358* 0.0242 FIRE: 8 16:50:23 -858.605465* 0.0231 FIRE: 9 16:50:23 -858.605616* 0.0214 FIRE: 10 16:50:23 -858.605799* 0.0192 FIRE: 11 16:50:23 -858.606002* 0.0165 FIRE: 12 16:50:23 -858.606212* 0.0138 FIRE: 13 16:50:23 -858.606416* 0.0133 FIRE: 14 16:50:23 -858.606622* 0.0126 FIRE: 15 16:50:23 -858.606812* 0.0116 FIRE: 16 16:50:23 -858.606965* 0.0103 FIRE: 17 16:50:23 -858.607065* 0.0086 FIRE: 18 16:50:23 -858.607122* 0.0103 FIRE: 19 16:50:23 -858.607156* 0.0122 FIRE: 20 16:50:23 -858.607188* 0.0123 FIRE: 21 16:50:23 -858.607197* 0.0120 FIRE: 22 16:50:23 -858.607213* 0.0115 FIRE: 23 16:50:23 -858.607236* 0.0107 FIRE: 24 16:50:23 -858.607263* 0.0097 FIRE: 25 16:50:23 -858.607292* 0.0085 FIRE: 26 16:50:23 -858.607320* 0.0071 FIRE: 27 16:50:23 -858.607346* 0.0056 FIRE: 28 16:50:23 -858.607369* 0.0038 FIRE: 29 16:50:23 -858.607384* 0.0017 FIRE: 30 16:50:23 -858.607388* 0.0010 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.688264 Iterations: 362 Function evaluations: 657 Current VFE: 0.6882644241957223 Energy of Supercell: -862.665913472789 Unrelaxed Cell Volume: 4225.119542875001 Current Relaxed Cell Volume: 4222.93710469691 Current Relaxation Volume: 2.182438178090706 Current Cell: [[ 1.61636040e+01 0.00000000e+00 0.00000000e+00] [ 7.62216653e-06 1.61636042e+01 0.00000000e+00] [ 9.17845066e-06 -6.21607562e-06 1.61636041e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:34 -858.607860* 0.0029 FIRE: 1 16:50:34 -858.607867* 0.0027 FIRE: 2 16:50:34 -858.607880* 0.0023 FIRE: 3 16:50:34 -858.607894* 0.0017 FIRE: 4 16:50:34 -858.607908* 0.0014 FIRE: 5 16:50:34 -858.607919* 0.0012 FIRE: 6 16:50:35 -858.607926* 0.0011 FIRE: 7 16:50:35 -858.607929* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.688187 Iterations: 164 Function evaluations: 365 Current VFE: 0.6881868761485066 Energy of Supercell: -862.665913472789 Unrelaxed Cell Volume: 4225.119542875001 Current Relaxed Cell Volume: 4222.6566507663665 Current Relaxation Volume: 2.4628921086341506 Current Cell: [[ 1.61632463e+01 0.00000000e+00 0.00000000e+00] [ 7.71839723e-06 1.61632462e+01 0.00000000e+00] [ 9.00622549e-06 -6.40778188e-06 1.61632463e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:41 -858.607938* 0.0012 FIRE: 1 16:50:41 -858.607939* 0.0011 FIRE: 2 16:50:41 -858.607941* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.688184 Iterations: 134 Function evaluations: 311 Current VFE: 0.6881841549749197 Energy of Supercell: -862.665913472789 Unrelaxed Cell Volume: 4225.119542875001 Current Relaxed Cell Volume: 4222.6476531260105 Current Relaxation Volume: 2.471889748990179 Current Cell: [[ 1.61632347e+01 0.00000000e+00 0.00000000e+00] [ 7.85333329e-06 1.61632348e+01 0.00000000e+00] [ 8.88933925e-06 -6.54116121e-06 1.61632348e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:48 -858.607941* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.688184 Iterations: 230 Function evaluations: 448 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:59 -858.607941* 0.0009 FIRE: 1 16:50:59 -858.607941* 0.0008 FIRE: 2 16:50:59 -858.607942* 0.0007 FIRE: 3 16:50:59 -858.607943* 0.0004 FIRE: 4 16:50:59 -858.607944* 0.0003 FIRE: 5 16:50:59 -858.607944* 0.0003 FIRE: 6 16:50:59 -858.607945* 0.0005 FIRE: 7 16:50:59 -858.607945* 0.0005 FIRE: 8 16:50:59 -858.607945* 0.0005 FIRE: 9 16:50:59 -858.607945* 0.0004 FIRE: 10 16:50:59 -858.607945* 0.0004 FIRE: 11 16:50:59 -858.607945* 0.0003 FIRE: 12 16:50:59 -858.607945* 0.0003 FIRE: 13 16:50:59 -858.607945* 0.0002 FIRE: 14 16:50:59 -858.607945* 0.0001 FIRE: 15 16:50:59 -858.607945* 0.0001 FIRE: 16 16:50:59 -858.607945* 0.0001 FIRE: 17 16:50:59 -858.607945* 0.0001 FIRE: 18 16:50:59 -858.607945* 0.0001 FIRE: 19 16:50:59 -858.607945* 0.0001 FIRE: 20 16:50:59 -858.607945* 0.0001 Optimization terminated successfully. Current function value: 0.688179 Iterations: 190 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6881791870948746 Vacancy Formation Energy (unrelaxed): 0.7206229207362185 Unrelaxed Cell Volume: 4225.119542875001 Relaxed Cell Volume: 4222.6476531260105 Relaxation Volume: 2.471889748990179 Relaxed Cell Vector: [16.163177544970065, 7.935567809078287e-06, 16.163177689302575, 8.832733937886597e-06, -6.688780868941778e-06, 16.1631776959944] Unrelaxed Cell Vector: [16.166388094425198, 0.0, 16.166388094425198, 0.0, 0.0, 16.166388094425198] Relaxed Cell: [[ 1.61631775e+01 0.00000000e+00 0.00000000e+00] [ 7.93556781e-06 1.61631777e+01 0.00000000e+00] [ 8.83273394e-06 -6.68878087e-06 1.61631777e+01]] Unrelaxed Cell: [[16.16638809 0. 0. ] [ 0. 16.16638809 0. ] [ 0. 0. 16.16638809]] Supercell Size: 5 Unrelaxed Cell: [[20.20798512 0. 0. ] [ 0. 20.20798512 0. ] [ 0. 0. 20.20798512]] Unrelaxed Cell Vector: [20.207985118031498, 0.0, 20.207985118031498, 0.0, 0.0, 20.207985118031498] Unrelaxed Cell Energy: -1684.8943622515985 Energy of Unrelaxed Cell With Vacancy: -1684.8943622515985 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:13 -1680.803951* 0.1523 FIRE: 1 16:51:13 -1680.807660* 0.1421 FIRE: 2 16:51:13 -1680.814131* 0.1200 FIRE: 3 16:51:13 -1680.821655* 0.0892 FIRE: 4 16:51:13 -1680.828309* 0.0606 FIRE: 5 16:51:13 -1680.832541* 0.0387 FIRE: 6 16:51:14 -1680.833758* 0.0248 FIRE: 7 16:51:14 -1680.833814* 0.0242 FIRE: 8 16:51:14 -1680.833921* 0.0231 FIRE: 9 16:51:14 -1680.834072* 0.0214 FIRE: 10 16:51:14 -1680.834256* 0.0192 FIRE: 11 16:51:14 -1680.834461* 0.0166 FIRE: 12 16:51:14 -1680.834674* 0.0139 FIRE: 13 16:51:14 -1680.834883* 0.0134 FIRE: 14 16:51:14 -1680.835096* 0.0127 FIRE: 15 16:51:14 -1680.835297* 0.0117 FIRE: 16 16:51:14 -1680.835465* 0.0105 FIRE: 17 16:51:14 -1680.835588* 0.0088 FIRE: 18 16:51:14 -1680.835674* 0.0103 FIRE: 19 16:51:14 -1680.835746* 0.0123 FIRE: 20 16:51:14 -1680.835827* 0.0124 FIRE: 21 16:51:14 -1680.835913* 0.0104 FIRE: 22 16:51:14 -1680.835965* 0.0061 FIRE: 23 16:51:14 -1680.835972* 0.0059 FIRE: 24 16:51:14 -1680.835985* 0.0056 FIRE: 25 16:51:14 -1680.836003* 0.0050 FIRE: 26 16:51:14 -1680.836024* 0.0046 FIRE: 27 16:51:14 -1680.836046* 0.0043 FIRE: 28 16:51:14 -1680.836068* 0.0039 FIRE: 29 16:51:14 -1680.836088* 0.0035 FIRE: 30 16:51:14 -1680.836106* 0.0030 FIRE: 31 16:51:14 -1680.836120* 0.0024 FIRE: 32 16:51:14 -1680.836128* 0.0017 FIRE: 33 16:51:14 -1680.836132* 0.0026 FIRE: 34 16:51:14 -1680.836132* 0.0025 FIRE: 35 16:51:14 -1680.836133* 0.0024 FIRE: 36 16:51:14 -1680.836134* 0.0023 FIRE: 37 16:51:15 -1680.836136* 0.0022 FIRE: 38 16:51:15 -1680.836137* 0.0020 FIRE: 39 16:51:15 -1680.836139* 0.0018 FIRE: 40 16:51:15 -1680.836141* 0.0015 FIRE: 41 16:51:15 -1680.836142* 0.0012 FIRE: 42 16:51:15 -1680.836144* 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.688190 Iterations: 390 Function evaluations: 701 Current VFE: 0.6881903090109063 Energy of Supercell: -1684.8943622515985 Unrelaxed Cell Volume: 8252.186607177728 Current Relaxed Cell Volume: 8249.89571557686 Current Relaxation Volume: 2.290891600867326 Current Cell: [[ 2.02061152e+01 0.00000000e+00 0.00000000e+00] [-3.40883494e-06 2.02061149e+01 0.00000000e+00] [-3.78928939e-06 3.18908931e-08 2.02061148e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:42 -1680.836383* 0.0014 FIRE: 1 16:51:42 -1680.836386* 0.0013 FIRE: 2 16:51:42 -1680.836391* 0.0011 FIRE: 3 16:51:42 -1680.836396* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.688177 Iterations: 160 Function evaluations: 347 Current VFE: 0.6881768560174351 Energy of Supercell: -1684.8943622515985 Unrelaxed Cell Volume: 8252.186607177728 Current Relaxed Cell Volume: 8249.826525139171 Current Relaxation Volume: 2.3600820385563566 Current Cell: [[ 2.02060587e+01 0.00000000e+00 0.00000000e+00] [-3.41579669e-06 2.02060582e+01 0.00000000e+00] [-3.83739745e-06 3.23707989e-08 2.02060585e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:58 -1680.836397* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.688177 Iterations: 116 Function evaluations: 272 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:09 -1680.836397* 0.0010 FIRE: 1 16:52:09 -1680.836398* 0.0009 FIRE: 2 16:52:09 -1680.836400* 0.0009 FIRE: 3 16:52:09 -1680.836403* 0.0008 FIRE: 4 16:52:09 -1680.836407* 0.0007 FIRE: 5 16:52:09 -1680.836409* 0.0005 FIRE: 6 16:52:09 -1680.836411* 0.0003 FIRE: 7 16:52:09 -1680.836413* 0.0002 FIRE: 8 16:52:09 -1680.836413* 0.0002 FIRE: 9 16:52:09 -1680.836413* 0.0002 FIRE: 10 16:52:09 -1680.836413* 0.0002 FIRE: 11 16:52:09 -1680.836413* 0.0002 FIRE: 12 16:52:09 -1680.836414* 0.0002 FIRE: 13 16:52:09 -1680.836414* 0.0002 FIRE: 14 16:52:09 -1680.836414* 0.0002 FIRE: 15 16:52:09 -1680.836414* 0.0002 FIRE: 16 16:52:10 -1680.836414* 0.0001 FIRE: 17 16:52:10 -1680.836414* 0.0001 FIRE: 18 16:52:10 -1680.836414* 0.0001 FIRE: 19 16:52:10 -1680.836414* 0.0001 FIRE: 20 16:52:10 -1680.836414* 0.0001 Optimization terminated successfully. Current function value: 0.688157 Iterations: 205 Function evaluations: 471 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6881567656594143 Vacancy Formation Energy (unrelaxed): 0.7206229207431534 Unrelaxed Cell Volume: 8252.186607177728 Relaxed Cell Volume: 8249.826525139171 Relaxation Volume: 2.3600820385563566 Relaxed Cell Vector: [20.205879129332743, -3.5251341001191495e-06, 20.205878577434113, -3.67719624153297e-06, 3.3848329647548643e-08, 20.205879154853395] Unrelaxed Cell Vector: [20.207985118031498, 0.0, 20.207985118031498, 0.0, 0.0, 20.207985118031498] Relaxed Cell: [[ 2.02058791e+01 0.00000000e+00 0.00000000e+00] [-3.52513410e-06 2.02058786e+01 0.00000000e+00] [-3.67719624e-06 3.38483296e-08 2.02058792e+01]] Unrelaxed Cell: [[20.20798512 0. 0. ] [ 0. 20.20798512 0. ] [ 0. 0. 20.20798512]] Supercell Size: 6 Unrelaxed Cell: [[24.24958214 0. 0. ] [ 0. 24.24958214 0. ] [ 0. 0. 24.24958214]] Unrelaxed Cell Vector: [24.249582141637795, 0.0, 24.249582141637795, 0.0, 0.0, 24.249582141637795] Unrelaxed Cell Energy: -2911.4974579703894 Energy of Unrelaxed Cell With Vacancy: -2911.4974579703894 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:36 -2907.407046* 0.1523 FIRE: 1 16:52:36 -2907.410756* 0.1421 FIRE: 2 16:52:36 -2907.417227* 0.1200 FIRE: 3 16:52:36 -2907.424751* 0.0892 FIRE: 4 16:52:36 -2907.431404* 0.0606 FIRE: 5 16:52:36 -2907.435637* 0.0387 FIRE: 6 16:52:36 -2907.436854* 0.0248 FIRE: 7 16:52:36 -2907.436909* 0.0242 FIRE: 8 16:52:36 -2907.437016* 0.0231 FIRE: 9 16:52:36 -2907.437168* 0.0214 FIRE: 10 16:52:36 -2907.437352* 0.0192 FIRE: 11 16:52:36 -2907.437557* 0.0166 FIRE: 12 16:52:36 -2907.437770* 0.0139 FIRE: 13 16:52:36 -2907.437979* 0.0134 FIRE: 14 16:52:36 -2907.438192* 0.0127 FIRE: 15 16:52:36 -2907.438394* 0.0117 FIRE: 16 16:52:36 -2907.438562* 0.0105 FIRE: 17 16:52:36 -2907.438687* 0.0088 FIRE: 18 16:52:36 -2907.438776* 0.0103 FIRE: 19 16:52:36 -2907.438853* 0.0123 FIRE: 20 16:52:36 -2907.438941* 0.0125 FIRE: 21 16:52:36 -2907.439040* 0.0104 FIRE: 22 16:52:36 -2907.439110* 0.0062 FIRE: 23 16:52:36 -2907.439111* 0.0077 FIRE: 24 16:52:36 -2907.439120* 0.0076 FIRE: 25 16:52:36 -2907.439138* 0.0073 FIRE: 26 16:52:36 -2907.439161* 0.0069 FIRE: 27 16:52:36 -2907.439187* 0.0064 FIRE: 28 16:52:36 -2907.439214* 0.0058 FIRE: 29 16:52:37 -2907.439239* 0.0051 FIRE: 30 16:52:37 -2907.439261* 0.0043 FIRE: 31 16:52:37 -2907.439282* 0.0034 FIRE: 32 16:52:37 -2907.439299* 0.0023 FIRE: 33 16:52:37 -2907.439314* 0.0020 FIRE: 34 16:52:37 -2907.439324* 0.0013 FIRE: 35 16:52:37 -2907.439328* 0.0011 FIRE: 36 16:52:37 -2907.439329* 0.0011 FIRE: 37 16:52:37 -2907.439330* 0.0011 FIRE: 38 16:52:37 -2907.439331* 0.0010 FIRE: 39 16:52:37 -2907.439332* 0.0010 FIRE: 40 16:52:37 -2907.439334* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.688172 Iterations: 365 Function evaluations: 665 Current VFE: 0.6881717571036461 Energy of Supercell: -2911.4974579703894 Unrelaxed Cell Volume: 14259.778457203123 Current Relaxed Cell Volume: 14257.103677731122 Current Relaxation Volume: 2.674779472001319 Current Cell: [[ 2.42480663e+01 0.00000000e+00 0.00000000e+00] [ 1.15514074e-06 2.42480659e+01 0.00000000e+00] [-3.56554029e-07 -1.35105706e-06 2.42480653e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:53:27 -2907.439497* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.688172 Iterations: 97 Function evaluations: 250 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:53:40 -2907.439497* 0.0009 FIRE: 1 16:53:40 -2907.439499* 0.0009 FIRE: 2 16:53:40 -2907.439501* 0.0008 FIRE: 3 16:53:40 -2907.439504* 0.0007 FIRE: 4 16:53:40 -2907.439507* 0.0006 FIRE: 5 16:53:40 -2907.439510* 0.0004 FIRE: 6 16:53:40 -2907.439511* 0.0004 FIRE: 7 16:53:41 -2907.439512* 0.0004 FIRE: 8 16:53:41 -2907.439512* 0.0003 FIRE: 9 16:53:41 -2907.439512* 0.0003 FIRE: 10 16:53:41 -2907.439512* 0.0003 FIRE: 11 16:53:41 -2907.439513* 0.0003 FIRE: 12 16:53:41 -2907.439513* 0.0002 FIRE: 13 16:53:41 -2907.439513* 0.0002 FIRE: 14 16:53:41 -2907.439513* 0.0002 FIRE: 15 16:53:41 -2907.439514* 0.0002 FIRE: 16 16:53:41 -2907.439514* 0.0002 FIRE: 17 16:53:41 -2907.439514* 0.0001 FIRE: 18 16:53:41 -2907.439514* 0.0001 FIRE: 19 16:53:41 -2907.439514* 0.0001 FIRE: 20 16:53:41 -2907.439514* 0.0001 Optimization terminated successfully. Current function value: 0.688155 Iterations: 199 Function evaluations: 454 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6881548156939061 Vacancy Formation Energy (unrelaxed): 0.720622920724054 Unrelaxed Cell Volume: 14259.778457203123 Relaxed Cell Volume: 14257.103677731122 Relaxation Volume: 2.674779472001319 Relaxed Cell Vector: [24.248008765442822, 1.1356968005555886e-06, 24.24800889125168, -3.6212737106744645e-07, -1.4003784064030293e-06, 24.248009234713493] Unrelaxed Cell Vector: [24.249582141637795, 0.0, 24.249582141637795, 0.0, 0.0, 24.249582141637795] Relaxed Cell: [[ 2.42480088e+01 0.00000000e+00 0.00000000e+00] [ 1.13569680e-06 2.42480089e+01 0.00000000e+00] [-3.62127371e-07 -1.40037841e-06 2.42480092e+01]] Unrelaxed Cell: [[24.24958214 0. 0. ] [ 0. 24.24958214 0. ] [ 0. 0. 24.24958214]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7206229207362185, 0.7206229207431534, 0.720622920724054] Formation Energy By Size: [0.6881791870948746, 0.6881567656594143, 0.6881548156939061] Relaxation Volume By Size: [2.471889748990179, 2.3600820385563566, 2.674779472001319] [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: [0.72062292 0.72062292] Fitting Results: (array([ 7.20622921e-01, -9.09521103e-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: [0.68817919 0.68815677] Fitting Results: (array([0.68813324, 0.00294052]), 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: [2.47188975 2.36008204] Fitting Results: (array([ 2.24277559, 14.66330629]), 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: [0.72062292 0.72062292] Fitting Results: (array([7.20622921e-01, 5.66680531e-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: [0.68815677 0.68815482] Fitting Results: (array([6.88152137e-01, 5.78561195e-04]), 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: [2.36008204 2.67477947] Fitting Results: (array([ 3.10705617, -93.37176597]), 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: [0.72062292 0.72062292 0.72062292] Fitting Results: (array([7.20622921e-01, 7.62861221e-10]), array([1.50017065e-22]), 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: [0.68817919 0.68815677 0.68815482] Fitting Results: (array([0.68814155, 0.00233988]), array([1.93515318e-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: [2.47188975 2.36008204 2.67477947] Fitting Results: (array([ 2.62289571, -12.80978957]), array([0.0404857]), 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: [0.72062292 0.72062292 0.72062292] Fitting Results: (array([ 7.20622921e-01, 3.41888305e-08, -1.16043223e-07]), 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: [0.68817919 0.68815677 0.68815482] Fitting Results: (array([ 0.6881674 , -0.00966538, 0.04167802]), 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: [2.47188975 2.36008204 2.67477947] Fitting Results: (array([ 3.80534908, -561.92631351, 1906.33966436]), 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: [0.72062292 0.72062292 0.72062292] Fitting Results: (array([ 7.20622921e-01, 1.84052687e-08, -2.24312268e-07]), 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: [0.68817919 0.68815677 0.68815482] Fitting Results: (array([ 0.68816296, -0.00399656, 0.08056388]), 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: [2.47188975 2.36008204 2.67477947] Fitting Results: (array([ 3.60198449e+00, -3.02636462e+02, 3.68496637e+03]), 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: [0.72062292 0.72062292 0.72062292] Fitting Results: (array([ 7.20622921e-01, 1.32206435e-08, -5.98100825e-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: [0.68817919 0.68815677 0.68815482] Fitting Results: (array([ 0.68816009, -0.00213445, 0.21481359]), 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: [2.47188975 2.36008204 2.67477947] Fitting Results: (array([ 3.47096378e+00, -2.17464262e+02, 9.82550552e+03]), 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: [[0.7206229207504291, 0.7206229206978187], [0.7206229207272904], [0.7206229206553122], [0.7206229206676915], [0.7206229206756667]] Formation Energy Fits By Size: [[0.6881332415304064, 0.6881521371698565], [0.6881415520407719], [0.6881674038454386], [0.6881629577152554], [0.688160093228572]] Relaxation Volume Fits By Size: [[2.2427755882651317, 3.1070561662938503], [2.6228957065282272], [3.8053490836415547], [3.601984493886997], [3.4709637780954146]] [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" 0.7206229206978187 "source-unit" "eV" "source-std-uncert-value" 1.694140974001005e-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" 4.0415970236062995 "source-unit" "angstrom" } "host-b" { "source-value" 4.0415970236062995 "source-unit" "angstrom" } "host-c" { "source-value" 4.0415970236062995 "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" 3.369788724503238 "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" 4.0415970236062995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0415970236062995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0415970236062995 "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" 0.6881521371698565 "source-unit" "eV" "source-std-uncert-value" 2.2805322784560785e-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" 4.0415970236062995 "source-unit" "angstrom" } "host-b" { "source-value" 4.0415970236062995 "source-unit" "angstrom" } "host-c" { "source-value" 4.0415970236062995 "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" 3.369788724503238 "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" 4.0415970236062995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0415970236062995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0415970236062995 "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" 3.1070561662938503 "source-unit" "angstrom^3" "source-std-uncert-value" 0.7054631152532844 } "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" 4.0415970236062995 "source-unit" "angstrom" } "host-b" { "source-value" 4.0415970236062995 "source-unit" "angstrom" } "host-c" { "source-value" 4.0415970236062995 "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" ] } } ]