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_PunMishin_2009_NiAl__MO_751354403791_005 [4.050000071525574] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.20000029 0. 0. ] [ 0. 16.20000029 0. ] [ 0. 0. 16.20000029]] Unrelaxed Cell Vector: [16.200000286102295, 0.0, 16.200000286102295, 0.0, 0.0, 16.200000286102295] Unrelaxed Cell Energy: -860.1599968898879 Energy of Unrelaxed Cell With Vacancy: -860.1599968898879 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:36 -856.030814* 0.2419 FIRE: 1 16:41:36 -856.038338* 0.2299 FIRE: 2 16:41:36 -856.051878* 0.2064 FIRE: 3 16:41:36 -856.068758* 0.1727 FIRE: 4 16:41:36 -856.085744* 0.1305 FIRE: 5 16:41:36 -856.099808* 0.0824 FIRE: 6 16:41:36 -856.108911* 0.0504 FIRE: 7 16:41:36 -856.112775* 0.0465 FIRE: 8 16:41:36 -856.112799* 0.0556 FIRE: 9 16:41:36 -856.113093* 0.0543 FIRE: 10 16:41:36 -856.113657* 0.0518 FIRE: 11 16:41:36 -856.114449* 0.0481 FIRE: 12 16:41:36 -856.115407* 0.0433 FIRE: 13 16:41:36 -856.116461* 0.0376 FIRE: 14 16:41:36 -856.117531* 0.0309 FIRE: 15 16:41:36 -856.118541* 0.0236 FIRE: 16 16:41:36 -856.119508* 0.0162 FIRE: 17 16:41:36 -856.120313* 0.0111 FIRE: 18 16:41:36 -856.120835* 0.0080 FIRE: 19 16:41:36 -856.121020* 0.0162 FIRE: 20 16:41:36 -856.121032* 0.0160 FIRE: 21 16:41:36 -856.121056* 0.0157 FIRE: 22 16:41:36 -856.121092* 0.0153 FIRE: 23 16:41:36 -856.121138* 0.0147 FIRE: 24 16:41:36 -856.121192* 0.0140 FIRE: 25 16:41:36 -856.121253* 0.0132 FIRE: 26 16:41:36 -856.121319* 0.0123 FIRE: 27 16:41:36 -856.121397* 0.0111 FIRE: 28 16:41:36 -856.121484* 0.0097 FIRE: 29 16:41:36 -856.121579* 0.0081 FIRE: 30 16:41:36 -856.121679* 0.0063 FIRE: 31 16:41:36 -856.121780* 0.0044 FIRE: 32 16:41:36 -856.121879* 0.0049 FIRE: 33 16:41:36 -856.121974* 0.0052 FIRE: 34 16:41:36 -856.122066* 0.0054 FIRE: 35 16:41:36 -856.122157* 0.0053 FIRE: 36 16:41:36 -856.122246* 0.0044 FIRE: 37 16:41:36 -856.122321* 0.0032 FIRE: 38 16:41:36 -856.122358* 0.0018 FIRE: 39 16:41:36 -856.122329* 0.0024 FIRE: 40 16:41:36 -856.122330* 0.0023 FIRE: 41 16:41:36 -856.122332* 0.0022 FIRE: 42 16:41:36 -856.122335* 0.0021 FIRE: 43 16:41:36 -856.122339* 0.0019 FIRE: 44 16:41:36 -856.122343* 0.0017 FIRE: 45 16:41:36 -856.122347* 0.0014 FIRE: 46 16:41:36 -856.122350* 0.0011 FIRE: 47 16:41:36 -856.122354* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.673757 Iterations: 298 Function evaluations: 561 Current VFE: 0.6737572695155905 Energy of Supercell: -860.1599968898879 Unrelaxed Cell Volume: 4251.528225254062 Current Relaxed Cell Volume: 4243.319139842149 Current Relaxation Volume: 8.209085411913293 Current Cell: [[1.61895675e+01 0.00000000e+00 0.00000000e+00] [5.21646381e-05 1.61895668e+01 0.00000000e+00] [8.76302450e-05 2.76814284e-05 1.61895665e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:39 -856.126240* 0.0013 FIRE: 1 16:41:39 -856.126240* 0.0012 FIRE: 2 16:41:39 -856.126242* 0.0011 FIRE: 3 16:41:39 -856.126243* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.673753 Iterations: 271 Function evaluations: 517 Current VFE: 0.6737534755473007 Energy of Supercell: -860.1599968898879 Unrelaxed Cell Volume: 4251.528225254062 Current Relaxed Cell Volume: 4243.317002951817 Current Relaxation Volume: 8.211222302245005 Current Cell: [[ 1.61895643e+01 0.00000000e+00 0.00000000e+00] [-1.79899240e-07 1.61895645e+01 0.00000000e+00] [-5.27139920e-07 -9.65363714e-07 1.61895638e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:41 -856.126243* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.673753 Iterations: 108 Function evaluations: 263 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:42 -856.126243* 0.0009 FIRE: 1 16:41:42 -856.126244* 0.0009 FIRE: 2 16:41:42 -856.126245* 0.0008 FIRE: 3 16:41:42 -856.126246* 0.0007 FIRE: 4 16:41:42 -856.126247* 0.0006 FIRE: 5 16:41:42 -856.126248* 0.0005 FIRE: 6 16:41:42 -856.126249* 0.0004 FIRE: 7 16:41:42 -856.126250* 0.0003 FIRE: 8 16:41:42 -856.126251* 0.0005 FIRE: 9 16:41:42 -856.126252* 0.0005 FIRE: 10 16:41:42 -856.126252* 0.0005 FIRE: 11 16:41:42 -856.126252* 0.0003 FIRE: 12 16:41:42 -856.126252* 0.0003 FIRE: 13 16:41:42 -856.126252* 0.0003 FIRE: 14 16:41:42 -856.126252* 0.0003 FIRE: 15 16:41:42 -856.126252* 0.0002 FIRE: 16 16:41:42 -856.126252* 0.0002 FIRE: 17 16:41:42 -856.126252* 0.0002 FIRE: 18 16:41:42 -856.126252* 0.0001 FIRE: 19 16:41:42 -856.126252* 0.0001 FIRE: 20 16:41:42 -856.126252* 0.0000 Optimization terminated successfully. Current function value: 0.673744 Iterations: 186 Function evaluations: 441 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6737444618764812 Vacancy Formation Energy (unrelaxed): 0.7691824302032728 Unrelaxed Cell Volume: 4251.528225254062 Relaxed Cell Volume: 4243.317002951817 Relaxation Volume: 8.211222302245005 Relaxed Cell Vector: [16.189562286955294, -1.8538302554953375e-07, 16.18956214495732, -5.434288055388305e-07, -9.234908382547778e-07, 16.189561734858383] Unrelaxed Cell Vector: [16.200000286102295, 0.0, 16.200000286102295, 0.0, 0.0, 16.200000286102295] Relaxed Cell: [[ 1.61895623e+01 0.00000000e+00 0.00000000e+00] [-1.85383026e-07 1.61895621e+01 0.00000000e+00] [-5.43428806e-07 -9.23490838e-07 1.61895617e+01]] Unrelaxed Cell: [[16.20000029 0. 0. ] [ 0. 16.20000029 0. ] [ 0. 0. 16.20000029]] Supercell Size: 5 Unrelaxed Cell: [[20.25000036 0. 0. ] [ 0. 20.25000036 0. ] [ 0. 0. 20.25000036]] Unrelaxed Cell Vector: [20.25000035762787, 0.0, 20.25000035762787, 0.0, 0.0, 20.25000035762787] Unrelaxed Cell Energy: -1679.999993925189 Energy of Unrelaxed Cell With Vacancy: -1679.999993925189 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:43 -1675.870812* 0.2419 FIRE: 1 16:41:43 -1675.878335* 0.2299 FIRE: 2 16:41:43 -1675.891876* 0.2064 FIRE: 3 16:41:43 -1675.908757* 0.1727 FIRE: 4 16:41:43 -1675.925747* 0.1306 FIRE: 5 16:41:43 -1675.939819* 0.0824 FIRE: 6 16:41:43 -1675.948939* 0.0505 FIRE: 7 16:41:43 -1675.952837* 0.0466 FIRE: 8 16:41:43 -1675.952926* 0.0555 FIRE: 9 16:41:43 -1675.953223* 0.0543 FIRE: 10 16:41:43 -1675.953794* 0.0518 FIRE: 11 16:41:43 -1675.954596* 0.0481 FIRE: 12 16:41:43 -1675.955569* 0.0433 FIRE: 13 16:41:43 -1675.956640* 0.0375 FIRE: 14 16:41:43 -1675.957732* 0.0308 FIRE: 15 16:41:43 -1675.958769* 0.0235 FIRE: 16 16:41:43 -1675.959769* 0.0164 FIRE: 17 16:41:43 -1675.960620* 0.0114 FIRE: 18 16:41:43 -1675.961204* 0.0085 FIRE: 19 16:41:43 -1675.961472* 0.0162 FIRE: 20 16:41:43 -1675.961500* 0.0248 FIRE: 21 16:41:43 -1675.961527* 0.0245 FIRE: 22 16:41:43 -1675.961579* 0.0239 FIRE: 23 16:41:43 -1675.961655* 0.0231 FIRE: 24 16:41:43 -1675.961750* 0.0219 FIRE: 25 16:41:43 -1675.961860* 0.0205 FIRE: 26 16:41:43 -1675.961980* 0.0189 FIRE: 27 16:41:43 -1675.962106* 0.0170 FIRE: 28 16:41:43 -1675.962245* 0.0148 FIRE: 29 16:41:43 -1675.962392* 0.0121 FIRE: 30 16:41:43 -1675.962536* 0.0090 FIRE: 31 16:41:43 -1675.962669* 0.0055 FIRE: 32 16:41:43 -1675.962782* 0.0049 FIRE: 33 16:41:43 -1675.962874* 0.0060 FIRE: 34 16:41:43 -1675.962957* 0.0070 FIRE: 35 16:41:43 -1675.963049* 0.0074 FIRE: 36 16:41:43 -1675.963166* 0.0082 FIRE: 37 16:41:43 -1675.963307* 0.0078 FIRE: 38 16:41:43 -1675.963446* 0.0057 FIRE: 39 16:41:43 -1675.963530* 0.0022 FIRE: 40 16:41:43 -1675.963517* 0.0035 FIRE: 41 16:41:43 -1675.963521* 0.0034 FIRE: 42 16:41:43 -1675.963528* 0.0031 FIRE: 43 16:41:43 -1675.963537* 0.0028 FIRE: 44 16:41:43 -1675.963546* 0.0023 FIRE: 45 16:41:43 -1675.963555* 0.0018 FIRE: 46 16:41:43 -1675.963562* 0.0013 FIRE: 47 16:41:43 -1675.963567* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674437 Iterations: 281 Function evaluations: 552 Current VFE: 0.6744366496332077 Energy of Supercell: -1679.999993925189 Unrelaxed Cell Volume: 8303.766064949346 Current Relaxed Cell Volume: 8295.56592238583 Current Relaxation Volume: 8.200142563517147 Current Cell: [[2.02433318e+01 0.00000000e+00 0.00000000e+00] [3.42480297e-05 2.02433328e+01 0.00000000e+00] [8.84925461e-06 8.63804160e-05 2.02433326e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:47 -1675.965557* 0.0010 FIRE: 1 16:41:47 -1675.965558* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674436 Iterations: 209 Function evaluations: 423 Current VFE: 0.6744360634140776 Energy of Supercell: -1679.999993925189 Unrelaxed Cell Volume: 8303.766064949346 Current Relaxed Cell Volume: 8295.565546804743 Current Relaxation Volume: 8.200518144603848 Current Cell: [[2.02433310e+01 0.00000000e+00 0.00000000e+00] [8.19555859e-07 2.02433331e+01 0.00000000e+00] [1.79759928e-05 1.36914717e-06 2.02433322e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:49 -1675.965558* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674436 Iterations: 177 Function evaluations: 378 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:51 -1675.965558* 0.0010 FIRE: 1 16:41:51 -1675.965558* 0.0009 FIRE: 2 16:41:51 -1675.965559* 0.0009 FIRE: 3 16:41:51 -1675.965561* 0.0008 FIRE: 4 16:41:52 -1675.965562* 0.0007 FIRE: 5 16:41:52 -1675.965564* 0.0005 FIRE: 6 16:41:52 -1675.965566* 0.0004 FIRE: 7 16:41:52 -1675.965567* 0.0004 FIRE: 8 16:41:52 -1675.965568* 0.0004 FIRE: 9 16:41:52 -1675.965569* 0.0004 FIRE: 10 16:41:52 -1675.965569* 0.0003 FIRE: 11 16:41:52 -1675.965569* 0.0003 FIRE: 12 16:41:52 -1675.965569* 0.0002 FIRE: 13 16:41:52 -1675.965569* 0.0002 FIRE: 14 16:41:52 -1675.965569* 0.0002 FIRE: 15 16:41:52 -1675.965569* 0.0002 FIRE: 16 16:41:52 -1675.965569* 0.0001 FIRE: 17 16:41:52 -1675.965569* 0.0001 FIRE: 18 16:41:52 -1675.965569* 0.0001 FIRE: 19 16:41:52 -1675.965569* 0.0000 FIRE: 20 16:41:52 -1675.965569* 0.0000 Optimization terminated successfully. Current function value: 0.674424 Iterations: 221 Function evaluations: 487 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6744244461642666 Vacancy Formation Energy (unrelaxed): 0.7691824302028181 Unrelaxed Cell Volume: 8303.766064949346 Relaxed Cell Volume: 8295.565546804743 Relaxation Volume: 8.200518144603848 Relaxed Cell Vector: [20.243332532569468, 1.261783797890933e-06, 20.243332089721655, 4.926624737892072e-07, 1.5982013813868184e-06, 20.24333403454839] Unrelaxed Cell Vector: [20.25000035762787, 0.0, 20.25000035762787, 0.0, 0.0, 20.25000035762787] Relaxed Cell: [[2.02433325e+01 0.00000000e+00 0.00000000e+00] [1.26178380e-06 2.02433321e+01 0.00000000e+00] [4.92662474e-07 1.59820138e-06 2.02433340e+01]] Unrelaxed Cell: [[20.25000036 0. 0. ] [ 0. 20.25000036 0. ] [ 0. 0. 20.25000036]] Supercell Size: 6 Unrelaxed Cell: [[24.30000043 0. 0. ] [ 0. 24.30000043 0. ] [ 0. 0. 24.30000043]] Unrelaxed Cell Vector: [24.300000429153442, 0.0, 24.300000429153442, 0.0, 0.0, 24.300000429153442] Unrelaxed Cell Energy: -2903.0399895005157 Energy of Unrelaxed Cell With Vacancy: -2903.0399895005157 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:54 -2898.910807* 0.2419 FIRE: 1 16:41:54 -2898.918331* 0.2299 FIRE: 2 16:41:54 -2898.931871* 0.2064 FIRE: 3 16:41:54 -2898.948752* 0.1727 FIRE: 4 16:41:54 -2898.965743* 0.1306 FIRE: 5 16:41:54 -2898.979815* 0.0824 FIRE: 6 16:41:54 -2898.988936* 0.0505 FIRE: 7 16:41:54 -2898.992835* 0.0466 FIRE: 8 16:41:54 -2898.992928* 0.0555 FIRE: 9 16:41:54 -2898.993226* 0.0543 FIRE: 10 16:41:54 -2898.993798* 0.0518 FIRE: 11 16:41:54 -2898.994601* 0.0481 FIRE: 12 16:41:54 -2898.995576* 0.0433 FIRE: 13 16:41:55 -2898.996649* 0.0375 FIRE: 14 16:41:55 -2898.997744* 0.0308 FIRE: 15 16:41:55 -2898.998784* 0.0235 FIRE: 16 16:41:55 -2898.999789* 0.0164 FIRE: 17 16:41:55 -2899.000647* 0.0114 FIRE: 18 16:41:55 -2899.001243* 0.0085 FIRE: 19 16:41:55 -2899.001528* 0.0162 FIRE: 20 16:41:55 -2899.001580* 0.0248 FIRE: 21 16:41:55 -2899.001608* 0.0245 FIRE: 22 16:41:55 -2899.001661* 0.0239 FIRE: 23 16:41:55 -2899.001739* 0.0231 FIRE: 24 16:41:55 -2899.001836* 0.0219 FIRE: 25 16:41:55 -2899.001950* 0.0205 FIRE: 26 16:41:55 -2899.002075* 0.0189 FIRE: 27 16:41:55 -2899.002206* 0.0171 FIRE: 28 16:41:55 -2899.002351* 0.0148 FIRE: 29 16:41:55 -2899.002506* 0.0122 FIRE: 30 16:41:55 -2899.002661* 0.0091 FIRE: 31 16:41:55 -2899.002808* 0.0056 FIRE: 32 16:41:55 -2899.002938* 0.0049 FIRE: 33 16:41:55 -2899.003052* 0.0061 FIRE: 34 16:41:55 -2899.003161* 0.0071 FIRE: 35 16:41:55 -2899.003283* 0.0075 FIRE: 36 16:41:55 -2899.003436* 0.0080 FIRE: 37 16:41:55 -2899.003619* 0.0076 FIRE: 38 16:41:55 -2899.003804* 0.0055 FIRE: 39 16:41:55 -2899.003937* 0.0019 FIRE: 40 16:41:55 -2899.003974* 0.0034 FIRE: 41 16:41:55 -2899.003978* 0.0032 FIRE: 42 16:41:55 -2899.003986* 0.0030 FIRE: 43 16:41:55 -2899.003997* 0.0026 FIRE: 44 16:41:55 -2899.004009* 0.0021 FIRE: 45 16:41:55 -2899.004020* 0.0016 FIRE: 46 16:41:55 -2899.004031* 0.0011 FIRE: 47 16:41:55 -2899.004039* 0.0006 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674800 Iterations: 254 Function evaluations: 505 Current VFE: 0.6747995375749269 Energy of Supercell: -2903.0399895005157 Unrelaxed Cell Volume: 14348.907760232456 Current Relaxed Cell Volume: 14340.715310468326 Current Relaxation Volume: 8.192449764130288 Current Cell: [[2.42953749e+01 0.00000000e+00 0.00000000e+00] [2.99555637e-05 2.42953738e+01 0.00000000e+00] [6.74266045e-05 1.59971251e-05 2.42953760e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:59 -2899.005190* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674800 Iterations: 177 Function evaluations: 388 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:03 -2899.005190* 0.0007 FIRE: 1 16:42:03 -2899.005191* 0.0007 FIRE: 2 16:42:03 -2899.005194* 0.0006 FIRE: 3 16:42:03 -2899.005197* 0.0006 FIRE: 4 16:42:03 -2899.005202* 0.0005 FIRE: 5 16:42:03 -2899.005207* 0.0005 FIRE: 6 16:42:03 -2899.005213* 0.0005 FIRE: 7 16:42:03 -2899.005218* 0.0004 FIRE: 8 16:42:03 -2899.005224* 0.0004 FIRE: 9 16:42:03 -2899.005231* 0.0004 FIRE: 10 16:42:03 -2899.005237* 0.0003 FIRE: 11 16:42:03 -2899.005243* 0.0003 FIRE: 12 16:42:03 -2899.005247* 0.0003 FIRE: 13 16:42:03 -2899.005249* 0.0003 FIRE: 14 16:42:03 -2899.005249* 0.0004 FIRE: 15 16:42:03 -2899.005249* 0.0003 FIRE: 16 16:42:03 -2899.005249* 0.0003 FIRE: 17 16:42:03 -2899.005249* 0.0003 FIRE: 18 16:42:03 -2899.005249* 0.0002 FIRE: 19 16:42:03 -2899.005250* 0.0002 FIRE: 20 16:42:03 -2899.005250* 0.0002 Optimization terminated successfully. Current function value: 0.674739 Iterations: 264 Function evaluations: 552 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6747393490963987 Vacancy Formation Energy (unrelaxed): 0.7691824301878114 Unrelaxed Cell Volume: 14348.907760232456 Relaxed Cell Volume: 14340.715310468326 Relaxation Volume: 8.192449764130288 Relaxed Cell Vector: [24.295374233122626, 8.81119792734051e-07, 24.29537648636526, 1.3256371565257082e-06, 1.7004293926961277e-05, 24.29537424759426] Unrelaxed Cell Vector: [24.300000429153442, 0.0, 24.300000429153442, 0.0, 0.0, 24.300000429153442] Relaxed Cell: [[2.42953742e+01 0.00000000e+00 0.00000000e+00] [8.81119793e-07 2.42953765e+01 0.00000000e+00] [1.32563716e-06 1.70042939e-05 2.42953742e+01]] Unrelaxed Cell: [[24.30000043 0. 0. ] [ 0. 24.30000043 0. ] [ 0. 0. 24.30000043]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7691824302032728, 0.7691824302028181, 0.7691824301878114] Formation Energy By Size: [0.6737444618764812, 0.6744244461642666, 0.6747393490963987] Relaxation Volume By Size: [8.211222302245005, 8.200518144603848, 8.192449764130288] [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: [0.76918243 0.76918243] Fitting Results: (array([7.69182430e-01, 5.96326224e-11]), 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: [0.67374446 0.67442445] Fitting Results: (array([ 0.67513787, -0.08917827]), 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: [8.2112223 8.20051814] Fitting Results: (array([8.18928755, 1.40382395]), 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: [0.76918243 0.76918243] Fitting Results: (array([7.69182430e-01, 4.45251651e-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: [0.67442445 0.67473935] Fitting Results: (array([ 0.67517191, -0.09343274]), 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: [8.20051814 8.19244976] Fitting Results: (array([8.18136682, 2.39391509]), 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: [0.76918243 0.76918243 0.76918243] Fitting Results: (array([7.69182430e-01, 1.17673237e-09]), array([6.69382849e-23]), 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: [0.67374446 0.67442445 0.67473935] Fitting Results: (array([ 0.67515284, -0.09026017]), array([6.27860614e-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: [8.2112223 8.20051814 8.19244976] Fitting Results: (array([8.18580393, 1.65560208]), array([3.40034103e-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: [0.76918243 0.76918243 0.76918243] Fitting Results: (array([ 7.69182430e-01, 2.35047913e-08, -7.75151765e-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: [0.67374446 0.67442445 0.67473935] Fitting Results: (array([ 0.67519941, -0.11188463, 0.07507253]), 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: [8.2112223 8.20051814 8.19244976] Fitting Results: (array([ 8.17496729, 6.68799934, -17.47071537]), 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: [0.76918243 0.76918243 0.76918243] Fitting Results: (array([ 7.69182430e-01, 1.29616027e-08, -1.49837316e-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: [0.67374446 0.67442445 0.67473935] Fitting Results: (array([ 0.6751914 , -0.10167368, 0.14511567]), 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: [8.2112223 8.20051814 8.19244976] Fitting Results: (array([ 8.17683104, 4.31172858, -33.77100091]), 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: [0.76918243 0.76918243 0.76918243] Fitting Results: (array([ 7.69182430e-01, 9.49834882e-09, -3.99522608e-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: [0.67374446 0.67442445 0.67473935] Fitting Results: (array([ 0.67518624, -0.09831956, 0.38693293]), 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: [8.2112223 8.20051814 8.19244976] Fitting Results: (array([ 8.17803178, 3.53116503, -90.04618301]), 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: [[0.7691824302023406, 0.7691824301671981], [0.7691824301868844], [0.7691824301388042], [0.7691824301470735], [0.7691824301524004]] Formation Energy Fits By Size: [[0.6751378723022703, 0.6751719080691078], [0.6751528416074295], [0.6751994071654923], [0.6751913985743755], [0.6751862389183017]] Relaxation Volume Fits By Size: [[8.189287552980334, 8.181366823919356], [8.185803929092526], [8.174967294479357], [8.176831036251409], [8.1780317801042]] [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" 0.7691824301671981 "source-unit" "eV" "source-std-uncert-value" 6.018847852829582e-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" 4.050000071525574 "source-unit" "angstrom" } "host-b" { "source-value" 4.050000071525574 "source-unit" "angstrom" } "host-c" { "source-value" 4.050000071525574 "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" 3.359999987850669 "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" 4.050000071525574 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050000071525574 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050000071525574 "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" 0.6751719080691078 "source-unit" "eV" "source-std-uncert-value" 6.617290419437006e-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" 4.050000071525574 "source-unit" "angstrom" } "host-b" { "source-value" 4.050000071525574 "source-unit" "angstrom" } "host-c" { "source-value" 4.050000071525574 "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" 3.359999987850669 "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" 4.050000071525574 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050000071525574 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050000071525574 "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" 8.181366823919356 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006402078091816882 } "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" 4.050000071525574 "source-unit" "angstrom" } "host-b" { "source-value" 4.050000071525574 "source-unit" "angstrom" } "host-c" { "source-value" 4.050000071525574 "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" ] } } ]