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: Ti hcp EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 [2.952747340355191, 4.680808044996087] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.7637367 0. 0. ] [-7.38186835 12.78577104 0. ] [ 0. 0. 23.40404022]] Unrelaxed Cell Vector: [14.763736701775956, -7.381868350887978, 12.785771038522658, 0.0, 0.0, 23.404040224980434] Unrelaxed Cell Energy: -1212.5028410076218 Energy of Unrelaxed Cell With Vacancy: -1212.5028410076218 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:58 -1205.789951* 0.1822 FIRE: 1 13:19:58 -1205.792714* 0.1706 FIRE: 2 13:19:58 -1205.797534* 0.1481 FIRE: 3 13:19:58 -1205.803226* 0.1168 FIRE: 4 13:19:58 -1205.808510* 0.0790 FIRE: 5 13:19:58 -1205.812406* 0.0384 FIRE: 6 13:19:58 -1205.814535* 0.0411 FIRE: 7 13:19:58 -1205.815149* 0.0475 FIRE: 8 13:19:58 -1205.815227* 0.0463 FIRE: 9 13:19:58 -1205.815374* 0.0441 FIRE: 10 13:19:58 -1205.815578* 0.0409 FIRE: 11 13:19:58 -1205.815821* 0.0368 FIRE: 12 13:19:58 -1205.816082* 0.0319 FIRE: 13 13:19:58 -1205.816338* 0.0264 FIRE: 14 13:19:58 -1205.816572* 0.0205 FIRE: 15 13:19:58 -1205.816786* 0.0138 FIRE: 16 13:19:58 -1205.816955* 0.0091 FIRE: 17 13:19:58 -1205.817067* 0.0122 FIRE: 18 13:19:58 -1205.817126* 0.0168 FIRE: 19 13:19:58 -1205.817163* 0.0203 FIRE: 20 13:19:58 -1205.817211* 0.0218 FIRE: 21 13:19:58 -1205.817293* 0.0207 FIRE: 22 13:19:58 -1205.817407* 0.0168 FIRE: 23 13:19:58 -1205.817518* 0.0104 FIRE: 24 13:19:58 -1205.817582* 0.0094 FIRE: 25 13:19:58 -1205.817591* 0.0090 FIRE: 26 13:19:58 -1205.817607* 0.0083 FIRE: 27 13:19:58 -1205.817627* 0.0074 FIRE: 28 13:19:58 -1205.817650* 0.0062 FIRE: 29 13:19:58 -1205.817672* 0.0048 FIRE: 30 13:19:58 -1205.817690* 0.0032 FIRE: 31 13:19:58 -1205.817703* 0.0025 FIRE: 32 13:19:58 -1205.817712* 0.0029 FIRE: 33 13:19:58 -1205.817716* 0.0028 FIRE: 34 13:19:58 -1205.817716* 0.0025 FIRE: 35 13:19:58 -1205.817717* 0.0024 FIRE: 36 13:19:58 -1205.817718* 0.0023 FIRE: 37 13:19:58 -1205.817719* 0.0022 FIRE: 38 13:19:58 -1205.817721* 0.0020 FIRE: 39 13:19:58 -1205.817722* 0.0017 FIRE: 40 13:19:58 -1205.817724* 0.0015 FIRE: 41 13:19:58 -1205.817725* 0.0012 FIRE: 42 13:19:58 -1205.817727* 0.0011 FIRE: 43 13:19:58 -1205.817728* 0.0010 FIRE: 44 13:19:58 -1205.817728* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.834019 Iterations: 326 Function evaluations: 613 Current VFE: 1.8340192024663793 Energy of Supercell: -1212.5028410076218 Unrelaxed Cell Volume: 4417.881373248877 Current Relaxed Cell Volume: 4414.264442573173 Current Relaxation Volume: 3.6169306757037702 Current Cell: [[ 1.47607126e+01 0.00000000e+00 0.00000000e+00] [-7.38035634e+00 1.27831513e+01 0.00000000e+00] [ 2.38229230e-05 4.84260605e-05 2.33944638e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:16 -1205.818810* 0.0014 FIRE: 1 13:20:16 -1205.818811* 0.0013 FIRE: 2 13:20:16 -1205.818811* 0.0010 FIRE: 3 13:20:16 -1205.818812* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.834018 Iterations: 294 Function evaluations: 556 Current VFE: 1.8340177116649556 Energy of Supercell: -1212.5028410076218 Unrelaxed Cell Volume: 4417.881373248877 Current Relaxed Cell Volume: 4414.261920838308 Current Relaxation Volume: 3.6194524105694654 Current Cell: [[ 1.47607094e+01 0.00000000e+00 0.00000000e+00] [-7.38035461e+00 1.27831494e+01 0.00000000e+00] [-7.48327055e-08 -1.08619768e-07 2.33944590e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:30 -1205.818812* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.834018 Iterations: 150 Function evaluations: 327 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:41 -1205.818812* 0.0008 FIRE: 1 13:20:41 -1205.818812* 0.0007 FIRE: 2 13:20:41 -1205.818812* 0.0006 FIRE: 3 13:20:41 -1205.818813* 0.0005 FIRE: 4 13:20:41 -1205.818813* 0.0004 FIRE: 5 13:20:41 -1205.818813* 0.0003 FIRE: 6 13:20:41 -1205.818813* 0.0002 FIRE: 7 13:20:41 -1205.818813* 0.0002 FIRE: 8 13:20:41 -1205.818813* 0.0003 FIRE: 9 13:20:41 -1205.818814* 0.0002 FIRE: 10 13:20:41 -1205.818814* 0.0002 FIRE: 11 13:20:41 -1205.818814* 0.0002 FIRE: 12 13:20:41 -1205.818814* 0.0002 FIRE: 13 13:20:41 -1205.818814* 0.0002 FIRE: 14 13:20:41 -1205.818814* 0.0002 FIRE: 15 13:20:41 -1205.818814* 0.0002 FIRE: 16 13:20:42 -1205.818814* 0.0001 FIRE: 17 13:20:42 -1205.818814* 0.0001 FIRE: 18 13:20:42 -1205.818814* 0.0001 FIRE: 19 13:20:42 -1205.818814* 0.0001 FIRE: 20 13:20:42 -1205.818814* 0.0001 Optimization terminated successfully. Current function value: 1.834016 Iterations: 216 Function evaluations: 485 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.8340159751130614 Vacancy Formation Energy (unrelaxed): 1.8628788982366586 Unrelaxed Cell Volume: 4417.881373248877 Relaxed Cell Volume: 4414.261920838308 Relaxation Volume: 3.6194524105694654 Relaxed Cell Vector: [14.76070246126211, -7.380351498326238, 12.783142969024594, -7.502449380579332e-08, -1.1114711658856919e-07, 23.39445823010451] Unrelaxed Cell Vector: [14.763736701775956, -7.381868350887978, 12.785771038522658, 0.0, 0.0, 23.404040224980434] Relaxed Cell: [[ 1.47607025e+01 0.00000000e+00 0.00000000e+00] [-7.38035150e+00 1.27831430e+01 0.00000000e+00] [-7.50244938e-08 -1.11147117e-07 2.33944582e+01]] Unrelaxed Cell: [[14.7637367 0. 0. ] [-7.38186835 12.78577104 0. ] [ 0. 0. 23.40404022]] Supercell Size: 6 Unrelaxed Cell: [[17.71648404 0. 0. ] [-8.85824202 15.34292525 0. ] [ 0. 0. 28.08484827]] Unrelaxed Cell Vector: [17.716484042131146, -8.858242021065573, 15.342925246227189, 0.0, 0.0, 28.08484826997652] Unrelaxed Cell Energy: -2095.204909261081 Energy of Unrelaxed Cell With Vacancy: -2095.204909261081 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:58 -2088.492019* 0.1822 FIRE: 1 13:20:58 -2088.494782* 0.1706 FIRE: 2 13:20:58 -2088.499603* 0.1481 FIRE: 3 13:20:58 -2088.505299* 0.1168 FIRE: 4 13:20:58 -2088.510593* 0.0790 FIRE: 5 13:20:58 -2088.514515* 0.0384 FIRE: 6 13:20:58 -2088.516698* 0.0411 FIRE: 7 13:20:58 -2088.517409* 0.0476 FIRE: 8 13:20:58 -2088.517490* 0.0465 FIRE: 9 13:20:59 -2088.517646* 0.0443 FIRE: 10 13:20:59 -2088.517862* 0.0410 FIRE: 11 13:20:59 -2088.518120* 0.0369 FIRE: 12 13:20:59 -2088.518397* 0.0319 FIRE: 13 13:20:59 -2088.518672* 0.0264 FIRE: 14 13:20:59 -2088.518924* 0.0205 FIRE: 15 13:20:59 -2088.519157* 0.0138 FIRE: 16 13:20:59 -2088.519346* 0.0082 FIRE: 17 13:20:59 -2088.519474* 0.0121 FIRE: 18 13:20:59 -2088.519546* 0.0169 FIRE: 19 13:20:59 -2088.519588* 0.0204 FIRE: 20 13:20:59 -2088.519635* 0.0218 FIRE: 21 13:20:59 -2088.519711* 0.0207 FIRE: 22 13:20:59 -2088.519815* 0.0168 FIRE: 23 13:20:59 -2088.519918* 0.0105 FIRE: 24 13:20:59 -2088.519981* 0.0074 FIRE: 25 13:20:59 -2088.519992* 0.0071 FIRE: 26 13:20:59 -2088.520011* 0.0066 FIRE: 27 13:20:59 -2088.520038* 0.0058 FIRE: 28 13:20:59 -2088.520067* 0.0048 FIRE: 29 13:20:59 -2088.520096* 0.0036 FIRE: 30 13:20:59 -2088.520122* 0.0029 FIRE: 31 13:20:59 -2088.520144* 0.0029 FIRE: 32 13:20:59 -2088.520162* 0.0033 FIRE: 33 13:20:59 -2088.520176* 0.0031 FIRE: 34 13:20:59 -2088.520186* 0.0025 FIRE: 35 13:20:59 -2088.520193* 0.0024 FIRE: 36 13:20:59 -2088.520198* 0.0023 FIRE: 37 13:20:59 -2088.520198* 0.0023 FIRE: 38 13:20:59 -2088.520200* 0.0022 FIRE: 39 13:20:59 -2088.520202* 0.0020 FIRE: 40 13:20:59 -2088.520204* 0.0019 FIRE: 41 13:20:59 -2088.520207* 0.0016 FIRE: 42 13:20:59 -2088.520209* 0.0014 FIRE: 43 13:20:59 -2088.520212* 0.0012 FIRE: 44 13:20:59 -2088.520215* 0.0011 FIRE: 45 13:20:59 -2088.520217* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.834052 Iterations: 316 Function evaluations: 584 Current VFE: 1.8340521167019688 Energy of Supercell: -2095.204909261081 Unrelaxed Cell Volume: 7634.099012974052 Current Relaxed Cell Volume: 7630.476460407962 Current Relaxation Volume: 3.622552566090235 Current Cell: [[ 1.77143687e+01 0.00000000e+00 0.00000000e+00] [-8.85718454e+00 1.53410927e+01 0.00000000e+00] [ 7.53038377e-06 -2.97242276e-05 2.80782271e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:22 -2088.520846* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.834052 Iterations: 185 Function evaluations: 398 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:37 -2088.520846* 0.0009 FIRE: 1 13:21:37 -2088.520846* 0.0008 FIRE: 2 13:21:37 -2088.520847* 0.0007 FIRE: 3 13:21:37 -2088.520848* 0.0006 FIRE: 4 13:21:37 -2088.520849* 0.0005 FIRE: 5 13:21:37 -2088.520850* 0.0004 FIRE: 6 13:21:37 -2088.520851* 0.0004 FIRE: 7 13:21:37 -2088.520852* 0.0004 FIRE: 8 13:21:37 -2088.520853* 0.0004 FIRE: 9 13:21:37 -2088.520855* 0.0003 FIRE: 10 13:21:37 -2088.520856* 0.0003 FIRE: 11 13:21:37 -2088.520857* 0.0002 FIRE: 12 13:21:37 -2088.520857* 0.0002 FIRE: 13 13:21:37 -2088.520858* 0.0002 FIRE: 14 13:21:37 -2088.520858* 0.0002 FIRE: 15 13:21:37 -2088.520858* 0.0002 FIRE: 16 13:21:37 -2088.520858* 0.0001 FIRE: 17 13:21:37 -2088.520858* 0.0001 FIRE: 18 13:21:37 -2088.520858* 0.0001 FIRE: 19 13:21:37 -2088.520858* 0.0001 FIRE: 20 13:21:37 -2088.520858* 0.0001 Optimization terminated successfully. Current function value: 1.834040 Iterations: 291 Function evaluations: 600 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.8340401878826924 Vacancy Formation Energy (unrelaxed): 1.8628788982373408 Unrelaxed Cell Volume: 7634.099012974052 Relaxed Cell Volume: 7630.476460407962 Relaxation Volume: 3.622552566090235 Relaxed Cell Vector: [17.71436673450806, -8.857184069094004, 15.341091054141248, 1.1256120331486632e-05, -1.5120646808851288e-06, 28.07821122380632] Unrelaxed Cell Vector: [17.716484042131146, -8.858242021065573, 15.342925246227189, 0.0, 0.0, 28.08484826997652] Relaxed Cell: [[ 1.77143667e+01 0.00000000e+00 0.00000000e+00] [-8.85718407e+00 1.53410911e+01 0.00000000e+00] [ 1.12561203e-05 -1.51206468e-06 2.80782112e+01]] Unrelaxed Cell: [[17.71648404 0. 0. ] [-8.85824202 15.34292525 0. ] [ 0. 0. 28.08484827]] Supercell Size: 7 Unrelaxed Cell: [[ 20.66923138 0. 0. ] [-10.33461569 17.90007945 0. ] [ 0. 0. 32.76565631]] Unrelaxed Cell Vector: [20.669231382486338, -10.334615691243169, 17.90007945393172, 0.0, 0.0, 32.76565631497261] Unrelaxed Cell Energy: -3327.1077957245684 Energy of Unrelaxed Cell With Vacancy: -3327.1077957245684 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:58 -3320.394905* 0.1822 FIRE: 1 13:21:58 -3320.397669* 0.1706 FIRE: 2 13:21:58 -3320.402490* 0.1481 FIRE: 3 13:21:58 -3320.408186* 0.1168 FIRE: 4 13:21:58 -3320.413481* 0.0790 FIRE: 5 13:21:58 -3320.417404* 0.0384 FIRE: 6 13:21:58 -3320.419594* 0.0411 FIRE: 7 13:21:58 -3320.420321* 0.0477 FIRE: 8 13:21:58 -3320.420404* 0.0465 FIRE: 9 13:21:58 -3320.420562* 0.0443 FIRE: 10 13:21:58 -3320.420782* 0.0411 FIRE: 11 13:21:58 -3320.421045* 0.0369 FIRE: 12 13:21:58 -3320.421329* 0.0320 FIRE: 13 13:21:58 -3320.421612* 0.0264 FIRE: 14 13:21:59 -3320.421873* 0.0205 FIRE: 15 13:21:59 -3320.422118* 0.0138 FIRE: 16 13:21:59 -3320.422322* 0.0079 FIRE: 17 13:21:59 -3320.422467* 0.0121 FIRE: 18 13:21:59 -3320.422558* 0.0168 FIRE: 19 13:21:59 -3320.422619* 0.0204 FIRE: 20 13:21:59 -3320.422683* 0.0218 FIRE: 21 13:21:59 -3320.422772* 0.0206 FIRE: 22 13:21:59 -3320.422880* 0.0167 FIRE: 23 13:21:59 -3320.422978* 0.0104 FIRE: 24 13:21:59 -3320.423027* 0.0071 FIRE: 25 13:21:59 -3320.423037* 0.0068 FIRE: 26 13:21:59 -3320.423057* 0.0062 FIRE: 27 13:21:59 -3320.423083* 0.0054 FIRE: 28 13:21:59 -3320.423113* 0.0044 FIRE: 29 13:21:59 -3320.423142* 0.0033 FIRE: 30 13:21:59 -3320.423169* 0.0026 FIRE: 31 13:21:59 -3320.423191* 0.0031 FIRE: 32 13:21:59 -3320.423210* 0.0035 FIRE: 33 13:21:59 -3320.423226* 0.0034 FIRE: 34 13:21:59 -3320.423240* 0.0026 FIRE: 35 13:21:59 -3320.423252* 0.0025 FIRE: 36 13:21:59 -3320.423261* 0.0023 FIRE: 37 13:21:59 -3320.423268* 0.0032 FIRE: 38 13:21:59 -3320.423272* 0.0046 FIRE: 39 13:21:59 -3320.423273* 0.0044 FIRE: 40 13:21:59 -3320.423276* 0.0041 FIRE: 41 13:21:59 -3320.423279* 0.0036 FIRE: 42 13:21:59 -3320.423283* 0.0030 FIRE: 43 13:21:59 -3320.423287* 0.0023 FIRE: 44 13:22:00 -3320.423290* 0.0016 FIRE: 45 13:22:00 -3320.423294* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.834094 Iterations: 306 Function evaluations: 578 Current VFE: 1.8340944084629882 Energy of Supercell: -3327.1077957245684 Unrelaxed Cell Volume: 12122.666488194907 Current Relaxed Cell Volume: 12119.043868380533 Current Relaxation Volume: 3.6226198143740476 Current Cell: [[ 2.06676734e+01 0.00000000e+00 0.00000000e+00] [-1.03338358e+01 1.78987287e+01 0.00000000e+00] [ 4.59106681e-06 7.94997372e-05 3.27608064e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:30 -3320.423690* 0.0011 FIRE: 1 13:22:30 -3320.423691* 0.0010 FIRE: 2 13:22:30 -3320.423692* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.834092 Iterations: 213 Function evaluations: 437 Current VFE: 1.8340923238724827 Energy of Supercell: -3327.1077957245684 Unrelaxed Cell Volume: 12122.666488194907 Current Relaxed Cell Volume: 12119.043135558413 Current Relaxation Volume: 3.623352636494019 Current Cell: [[ 2.06676714e+01 0.00000000e+00 0.00000000e+00] [-1.03338359e+01 1.78987288e+01 0.00000000e+00] [ 7.22085204e-06 1.26448404e-06 3.27608074e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:52 -3320.423692* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.834092 Iterations: 150 Function evaluations: 339 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:11 -3320.423692* 0.0009 FIRE: 1 13:23:11 -3320.423693* 0.0009 FIRE: 2 13:23:11 -3320.423694* 0.0008 FIRE: 3 13:23:11 -3320.423695* 0.0008 FIRE: 4 13:23:11 -3320.423697* 0.0008 FIRE: 5 13:23:11 -3320.423699* 0.0007 FIRE: 6 13:23:11 -3320.423701* 0.0006 FIRE: 7 13:23:11 -3320.423703* 0.0005 FIRE: 8 13:23:11 -3320.423705* 0.0004 FIRE: 9 13:23:11 -3320.423706* 0.0003 FIRE: 10 13:23:11 -3320.423708* 0.0003 FIRE: 11 13:23:11 -3320.423709* 0.0003 FIRE: 12 13:23:11 -3320.423711* 0.0003 FIRE: 13 13:23:11 -3320.423712* 0.0004 FIRE: 14 13:23:11 -3320.423712* 0.0005 FIRE: 15 13:23:11 -3320.423712* 0.0003 FIRE: 16 13:23:11 -3320.423712* 0.0003 FIRE: 17 13:23:11 -3320.423712* 0.0002 FIRE: 18 13:23:11 -3320.423713* 0.0002 FIRE: 19 13:23:11 -3320.423713* 0.0001 FIRE: 20 13:23:11 -3320.423713* 0.0001 Optimization terminated successfully. Current function value: 1.834072 Iterations: 211 Function evaluations: 480 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.834071687102096 Vacancy Formation Energy (unrelaxed): 1.8628788982359765 Unrelaxed Cell Volume: 12122.666488194907 Relaxed Cell Volume: 12119.043135558413 Relaxation Volume: 3.623352636494019 Relaxed Cell Vector: [20.667673155946765, -10.333835960219673, 17.898729365677333, 7.158519055330059e-06, 1.2908919275061871e-06, 32.760786200082514] Unrelaxed Cell Vector: [20.669231382486338, -10.334615691243169, 17.90007945393172, 0.0, 0.0, 32.76565631497261] Relaxed Cell: [[ 2.06676732e+01 0.00000000e+00 0.00000000e+00] [-1.03338360e+01 1.78987294e+01 0.00000000e+00] [ 7.15851906e-06 1.29089193e-06 3.27607862e+01]] Unrelaxed Cell: [[ 20.66923138 0. 0. ] [-10.33461569 17.90007945 0. ] [ 0. 0. 32.76565631]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8628788982366586, 1.8628788982373408, 1.8628788982359765] Formation Energy By Size: [1.8340159751130614, 1.8340401878826924, 1.834071687102096] Relaxation Volume By Size: [3.6194524105694654, 3.622552566090235, 3.623352636494019] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.8628789 1.8628789] Fitting Results: (array([ 1.86287890e+00, -2.02459108e-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: [1.83401598 1.83404019] Fitting Results: (array([ 1.83407345, -0.00718401]), 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: [3.61945241 3.62255257] Fitting Results: (array([ 3.62681102, -0.91982636]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.8628789 1.8628789] Fitting Results: (array([1.86287890e+00, 7.95772983e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.83404019 1.83407169] Fitting Results: (array([ 1.83412526, -0.0183757 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.62255257 3.62335264] Fitting Results: (array([ 3.62471339, -0.46673713]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.8628789 1.8628789 1.8628789] Fitting Results: (array([1.86287890e+00, 8.73671848e-11]), array([8.28421781e-25]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.83401598 1.83404019 1.83407169] Fitting Results: (array([ 1.83409668, -0.01043255]), array([1.041282e-10]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.61945241 3.62255257 3.62335264] Fitting Results: (array([ 3.62587066, -0.78831087]), array([1.70664903e-07]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.8628789 1.8628789 1.8628789] Fitting Results: (array([ 1.86287890e+00, 6.14972498e-09, -2.58439154e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.83401598 1.83404019 1.83407169] Fitting Results: (array([ 1.83417958, -0.07839985, 0.28974552]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [3.61945241 3.62255257 3.62335264] Fitting Results: (array([ 3.62251425, 1.96330572, -11.7301797 ]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.8628789 1.8628789 1.8628789] Fitting Results: (array([ 1.86287890e+00, 3.23814647e-09, -6.05847639e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.83401598 1.83404019 1.83407169] Fitting Results: (array([ 1.83416468, -0.04575709, 0.6792378 ]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [3.61945241 3.62255257 3.62335264] Fitting Results: (array([ 3.62311769, 0.64178231, -27.49854874]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.8628789 1.8628789 1.8628789] Fitting Results: (array([ 1.86287890e+00, 2.27717825e-09, -1.96329257e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.83401598 1.83404019 1.83407169] Fitting Results: (array([ 1.83415497, -0.03498332, 2.20111862]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [3.61945241 3.62255257 3.62335264] Fitting Results: (array([ 3.62351061, 0.20561272, -89.11101233]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[1.8628788982382782, 1.8628788982336566], [1.8628788982362066], [1.862878898228811], [1.8628788982301403], [1.8628788982310067]] Formation Energy Fits By Size: [[1.8340734471816365, 1.8341252605776168], [1.8340966750012413], [1.8341795810734018], [1.8341646757014942], [1.8341549700936608]] Relaxation Volume Fits By Size: [[3.626811021475908, 3.6247133861571483], [3.6258706566560024], [3.622514252355221], [3.6231176877016624], [3.623510613611989]] [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" 1.8628788982336566 "source-unit" "eV" "source-std-uncert-value" 2.0636770386773265e-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" [ "hcp" ] } "host-a" { "source-value" 2.952747340355191 "source-unit" "angstrom" } "host-b" { "source-value" 2.952747340355191 "source-unit" "angstrom" } "host-c" { "source-value" 4.680808044996087 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.8500113640305855 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.952747340355191 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.952747340355191 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.680808044996087 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } { "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" 1.8341252605776168 "source-unit" "eV" "source-std-uncert-value" 5.810845510187682e-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" [ "hcp" ] } "host-a" { "source-value" 2.952747340355191 "source-unit" "angstrom" } "host-b" { "source-value" 2.952747340355191 "source-unit" "angstrom" } "host-c" { "source-value" 4.680808044996087 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.8500113640305855 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.952747340355191 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.952747340355191 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.680808044996087 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.6247133861571483 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006770353809954116 } "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" [ "hcp" ] } "host-a" { "source-value" 2.952747340355191 "source-unit" "angstrom" } "host-b" { "source-value" 2.952747340355191 "source-unit" "angstrom" } "host-c" { "source-value" 4.680808044996087 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } } ]