Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Cu fcc EAM_Dynamo_AcklandTichyVitek_1987v2_Cu__MO_762798677854_000 [3.615000367164612] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.46000147 0. 0. ] [ 0. 14.46000147 0. ] [ 0. 0. 14.46000147]] Unrelaxed Cell Vector: [14.460001468658447, 0.0, 14.460001468658447, 0.0, 0.0, 14.460001468658447] Unrelaxed Cell Energy: -900.6037922061798 Energy of Unrelaxed Cell With Vacancy: -900.6037922061798 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:34 -895.867780* 0.1223 FIRE: 1 18:33:34 -895.870381* 0.1158 FIRE: 2 18:33:34 -895.875063* 0.1031 FIRE: 3 18:33:34 -895.880900* 0.0847 FIRE: 4 18:33:34 -895.886762* 0.0614 FIRE: 5 18:33:34 -895.891584* 0.0348 FIRE: 6 18:33:34 -895.894654* 0.0227 FIRE: 7 18:33:34 -895.895879* 0.0195 FIRE: 8 18:33:34 -895.895741* 0.0377 FIRE: 9 18:33:34 -895.895850* 0.0368 FIRE: 10 18:33:34 -895.896059* 0.0349 FIRE: 11 18:33:34 -895.896350* 0.0321 FIRE: 12 18:33:34 -895.896697* 0.0286 FIRE: 13 18:33:34 -895.897073* 0.0244 FIRE: 14 18:33:34 -895.897446* 0.0196 FIRE: 15 18:33:34 -895.897787* 0.0143 FIRE: 16 18:33:34 -895.898098* 0.0091 FIRE: 17 18:33:34 -895.898335* 0.0075 FIRE: 18 18:33:34 -895.898460* 0.0055 FIRE: 19 18:33:34 -895.898463* 0.0113 FIRE: 20 18:33:34 -895.898467* 0.0111 FIRE: 21 18:33:34 -895.898476* 0.0109 FIRE: 22 18:33:34 -895.898488* 0.0104 FIRE: 23 18:33:34 -895.898504* 0.0099 FIRE: 24 18:33:34 -895.898522* 0.0093 FIRE: 25 18:33:34 -895.898542* 0.0085 FIRE: 26 18:33:34 -895.898562* 0.0076 FIRE: 27 18:33:34 -895.898584* 0.0066 FIRE: 28 18:33:34 -895.898608* 0.0053 FIRE: 29 18:33:34 -895.898630* 0.0039 FIRE: 30 18:33:34 -895.898649* 0.0022 FIRE: 31 18:33:34 -895.898663* 0.0019 FIRE: 32 18:33:34 -895.898672* 0.0021 FIRE: 33 18:33:34 -895.898678* 0.0026 FIRE: 34 18:33:34 -895.898682* 0.0036 FIRE: 35 18:33:34 -895.898687* 0.0040 FIRE: 36 18:33:34 -895.898694* 0.0038 FIRE: 37 18:33:34 -895.898699* 0.0029 FIRE: 38 18:33:34 -895.898698* 0.0014 FIRE: 39 18:33:34 -895.898699* 0.0014 FIRE: 40 18:33:34 -895.898700* 0.0013 FIRE: 41 18:33:34 -895.898702* 0.0013 FIRE: 42 18:33:34 -895.898703* 0.0012 FIRE: 43 18:33:34 -895.898705* 0.0011 FIRE: 44 18:33:34 -895.898707* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.186055 Iterations: 363 Function evaluations: 673 Current VFE: 1.1860553632352548 Energy of Supercell: -900.6037922061798 Unrelaxed Cell Volume: 3023.4654572525305 Current Relaxed Cell Volume: 3020.7615129400915 Current Relaxation Volume: 2.7039443124390345 Current Cell: [[1.44556837e+01 0.00000000e+00 0.00000000e+00] [7.54359945e-05 1.44556949e+01 0.00000000e+00] [3.27974702e-06 4.67523555e-05 1.44556901e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:39 -895.899753* 0.0011 FIRE: 1 18:33:39 -895.899754* 0.0010 FIRE: 2 18:33:39 -895.899755* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.186054 Iterations: 398 Function evaluations: 702 Current VFE: 1.1860536682366956 Energy of Supercell: -900.6037922061798 Unrelaxed Cell Volume: 3023.4654572525305 Current Relaxed Cell Volume: 3020.760810895237 Current Relaxation Volume: 2.7046463572937682 Current Cell: [[1.44556872e+01 0.00000000e+00 0.00000000e+00] [3.66375272e-07 1.44556908e+01 0.00000000e+00] [8.79533852e-06 1.76014596e-06 1.44556873e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:50 -895.899755* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.186054 Iterations: 179 Function evaluations: 376 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:55 -895.899755* 0.0009 FIRE: 1 18:33:55 -895.899755* 0.0009 FIRE: 2 18:33:55 -895.899756* 0.0008 FIRE: 3 18:33:55 -895.899757* 0.0007 FIRE: 4 18:33:55 -895.899759* 0.0006 FIRE: 5 18:33:55 -895.899760* 0.0006 FIRE: 6 18:33:55 -895.899761* 0.0005 FIRE: 7 18:33:55 -895.899762* 0.0004 FIRE: 8 18:33:55 -895.899762* 0.0003 FIRE: 9 18:33:55 -895.899763* 0.0004 FIRE: 10 18:33:55 -895.899763* 0.0004 FIRE: 11 18:33:55 -895.899763* 0.0004 FIRE: 12 18:33:55 -895.899763* 0.0004 FIRE: 13 18:33:55 -895.899763* 0.0003 FIRE: 14 18:33:55 -895.899763* 0.0003 FIRE: 15 18:33:55 -895.899763* 0.0003 FIRE: 16 18:33:55 -895.899763* 0.0002 FIRE: 17 18:33:55 -895.899763* 0.0001 FIRE: 18 18:33:55 -895.899763* 0.0001 FIRE: 19 18:33:55 -895.899763* 0.0001 FIRE: 20 18:33:55 -895.899763* 0.0001 Optimization terminated successfully. Current function value: 1.186046 Iterations: 188 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1860458035704369 Vacancy Formation Energy (unrelaxed): 1.2180288400514883 Unrelaxed Cell Volume: 3023.4654572525305 Relaxed Cell Volume: 3020.760810895237 Relaxation Volume: 2.7046463572937682 Relaxed Cell Vector: [14.455683869360051, 3.793263258392227e-07, 14.455684609904246, 8.571648974147003e-06, 1.803879852232114e-06, 14.455683253022201] Unrelaxed Cell Vector: [14.460001468658447, 0.0, 14.460001468658447, 0.0, 0.0, 14.460001468658447] Relaxed Cell: [[1.44556839e+01 0.00000000e+00 0.00000000e+00] [3.79326326e-07 1.44556846e+01 0.00000000e+00] [8.57164897e-06 1.80387985e-06 1.44556833e+01]] Unrelaxed Cell: [[14.46000147 0. 0. ] [ 0. 14.46000147 0. ] [ 0. 0. 14.46000147]] Supercell Size: 5 Unrelaxed Cell: [[18.07500184 0. 0. ] [ 0. 18.07500184 0. ] [ 0. 0. 18.07500184]] Unrelaxed Cell Vector: [18.07500183582306, 0.0, 18.07500183582306, 0.0, 0.0, 18.07500183582306] Unrelaxed Cell Energy: -1758.9917816526986 Energy of Unrelaxed Cell With Vacancy: -1758.9917816526986 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:02 -1754.255769* 0.1223 FIRE: 1 18:34:02 -1754.258370* 0.1158 FIRE: 2 18:34:02 -1754.263052* 0.1031 FIRE: 3 18:34:02 -1754.268889* 0.0847 FIRE: 4 18:34:02 -1754.274752* 0.0614 FIRE: 5 18:34:02 -1754.279575* 0.0348 FIRE: 6 18:34:02 -1754.282647* 0.0227 FIRE: 7 18:34:02 -1754.283879* 0.0195 FIRE: 8 18:34:02 -1754.283752* 0.0377 FIRE: 9 18:34:02 -1754.283862* 0.0368 FIRE: 10 18:34:02 -1754.284073* 0.0349 FIRE: 11 18:34:02 -1754.284366* 0.0321 FIRE: 12 18:34:02 -1754.284718* 0.0286 FIRE: 13 18:34:02 -1754.285099* 0.0244 FIRE: 14 18:34:02 -1754.285479* 0.0196 FIRE: 15 18:34:02 -1754.285830* 0.0143 FIRE: 16 18:34:02 -1754.286156* 0.0092 FIRE: 17 18:34:02 -1754.286416* 0.0077 FIRE: 18 18:34:02 -1754.286578* 0.0059 FIRE: 19 18:34:02 -1754.286636* 0.0113 FIRE: 20 18:34:02 -1754.286642* 0.0111 FIRE: 21 18:34:02 -1754.286654* 0.0109 FIRE: 22 18:34:02 -1754.286670* 0.0104 FIRE: 23 18:34:02 -1754.286691* 0.0099 FIRE: 24 18:34:02 -1754.286716* 0.0093 FIRE: 25 18:34:02 -1754.286744* 0.0085 FIRE: 26 18:34:02 -1754.286773* 0.0077 FIRE: 27 18:34:02 -1754.286806* 0.0066 FIRE: 28 18:34:02 -1754.286843* 0.0054 FIRE: 29 18:34:02 -1754.286881* 0.0040 FIRE: 30 18:34:02 -1754.286920* 0.0028 FIRE: 31 18:34:02 -1754.286957* 0.0026 FIRE: 32 18:34:02 -1754.286993* 0.0027 FIRE: 33 18:34:02 -1754.287028* 0.0030 FIRE: 34 18:34:02 -1754.287064* 0.0031 FIRE: 35 18:34:02 -1754.287102* 0.0035 FIRE: 36 18:34:02 -1754.287141* 0.0031 FIRE: 37 18:34:02 -1754.287174* 0.0019 FIRE: 38 18:34:02 -1754.287187* 0.0010 FIRE: 39 18:34:02 -1754.287188* 0.0010 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.186074 Iterations: 329 Function evaluations: 625 Current VFE: 1.186074389458554 Energy of Supercell: -1758.9917816526986 Unrelaxed Cell Volume: 5905.205971196342 Current Relaxed Cell Volume: 5902.4905165864075 Current Relaxation Volume: 2.715454609934568 Current Cell: [[ 1.80722140e+01 0.00000000e+00 0.00000000e+00] [ 5.67298290e-05 1.80722075e+01 0.00000000e+00] [ 1.66533547e-05 -1.51462798e-06 1.80722711e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:13 -1754.287724* 0.0010 FIRE: 1 18:34:13 -1754.287724* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.186074 Iterations: 240 Function evaluations: 486 Current VFE: 1.1860736417099815 Energy of Supercell: -1758.9917816526986 Unrelaxed Cell Volume: 5905.205971196342 Current Relaxed Cell Volume: 5902.493373009238 Current Relaxation Volume: 2.7125981871040494 Current Cell: [[ 1.80722114e+01 0.00000000e+00 0.00000000e+00] [ 1.68795389e-05 1.80722469e+01 0.00000000e+00] [ 2.37530860e-05 -2.23560511e-06 1.80722431e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:21 -1754.287724* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.186074 Iterations: 197 Function evaluations: 412 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:29 -1754.287724* 0.0009 FIRE: 1 18:34:29 -1754.287725* 0.0009 FIRE: 2 18:34:29 -1754.287726* 0.0007 FIRE: 3 18:34:29 -1754.287727* 0.0005 FIRE: 4 18:34:29 -1754.287728* 0.0004 FIRE: 5 18:34:29 -1754.287729* 0.0003 FIRE: 6 18:34:29 -1754.287729* 0.0003 FIRE: 7 18:34:29 -1754.287729* 0.0003 FIRE: 8 18:34:29 -1754.287729* 0.0003 FIRE: 9 18:34:29 -1754.287729* 0.0003 FIRE: 10 18:34:29 -1754.287729* 0.0003 FIRE: 11 18:34:29 -1754.287729* 0.0002 FIRE: 12 18:34:29 -1754.287729* 0.0002 FIRE: 13 18:34:29 -1754.287729* 0.0001 FIRE: 14 18:34:29 -1754.287729* 0.0001 FIRE: 15 18:34:29 -1754.287729* 0.0001 FIRE: 16 18:34:29 -1754.287729* 0.0001 FIRE: 17 18:34:29 -1754.287729* 0.0002 FIRE: 18 18:34:29 -1754.287730* 0.0002 FIRE: 19 18:34:29 -1754.287730* 0.0002 FIRE: 20 18:34:29 -1754.287730* 0.0001 Optimization terminated successfully. Current function value: 1.186068 Iterations: 224 Function evaluations: 508 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1860684323482928 Vacancy Formation Energy (unrelaxed): 1.2180288400600148 Unrelaxed Cell Volume: 5905.205971196342 Relaxed Cell Volume: 5902.493373009238 Relaxation Volume: 2.7125981871040494 Relaxed Cell Vector: [18.07222438726671, 1.5219010429293515e-05, 18.072238167627876, 1.8100518264070995e-05, -2.6189123676735056e-06, 18.07224397838503] Unrelaxed Cell Vector: [18.07500183582306, 0.0, 18.07500183582306, 0.0, 0.0, 18.07500183582306] Relaxed Cell: [[ 1.80722244e+01 0.00000000e+00 0.00000000e+00] [ 1.52190104e-05 1.80722382e+01 0.00000000e+00] [ 1.81005183e-05 -2.61891237e-06 1.80722440e+01]] Unrelaxed Cell: [[18.07500184 0. 0. ] [ 0. 18.07500184 0. ] [ 0. 0. 18.07500184]] Supercell Size: 6 Unrelaxed Cell: [[21.6900022 0. 0. ] [ 0. 21.6900022 0. ] [ 0. 0. 21.6900022]] Unrelaxed Cell Vector: [21.69000220298767, 0.0, 21.69000220298767, 0.0, 0.0, 21.69000220298767] Unrelaxed Cell Energy: -3039.5377986960007 Energy of Unrelaxed Cell With Vacancy: -3039.5377986960007 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:37 -3034.801786* 0.1223 FIRE: 1 18:34:37 -3034.804387* 0.1158 FIRE: 2 18:34:37 -3034.809069* 0.1031 FIRE: 3 18:34:37 -3034.814906* 0.0847 FIRE: 4 18:34:37 -3034.820768* 0.0614 FIRE: 5 18:34:37 -3034.825591* 0.0348 FIRE: 6 18:34:37 -3034.828663* 0.0227 FIRE: 7 18:34:37 -3034.829895* 0.0195 FIRE: 8 18:34:37 -3034.829768* 0.0377 FIRE: 9 18:34:37 -3034.829879* 0.0368 FIRE: 10 18:34:37 -3034.830089* 0.0349 FIRE: 11 18:34:37 -3034.830383* 0.0321 FIRE: 12 18:34:37 -3034.830735* 0.0286 FIRE: 13 18:34:37 -3034.831116* 0.0244 FIRE: 14 18:34:37 -3034.831497* 0.0196 FIRE: 15 18:34:37 -3034.831848* 0.0143 FIRE: 16 18:34:37 -3034.832175* 0.0092 FIRE: 17 18:34:37 -3034.832437* 0.0077 FIRE: 18 18:34:37 -3034.832602* 0.0059 FIRE: 19 18:34:37 -3034.832666* 0.0113 FIRE: 20 18:34:37 -3034.832672* 0.0111 FIRE: 21 18:34:37 -3034.832684* 0.0108 FIRE: 22 18:34:37 -3034.832701* 0.0104 FIRE: 23 18:34:37 -3034.832723* 0.0099 FIRE: 24 18:34:37 -3034.832749* 0.0093 FIRE: 25 18:34:37 -3034.832778* 0.0085 FIRE: 26 18:34:37 -3034.832809* 0.0077 FIRE: 27 18:34:37 -3034.832845* 0.0066 FIRE: 28 18:34:37 -3034.832884* 0.0054 FIRE: 29 18:34:37 -3034.832926* 0.0040 FIRE: 30 18:34:37 -3034.832970* 0.0028 FIRE: 31 18:34:37 -3034.833013* 0.0026 FIRE: 32 18:34:37 -3034.833057* 0.0027 FIRE: 33 18:34:37 -3034.833103* 0.0030 FIRE: 34 18:34:37 -3034.833153* 0.0031 FIRE: 35 18:34:37 -3034.833208* 0.0034 FIRE: 36 18:34:37 -3034.833268* 0.0031 FIRE: 37 18:34:37 -3034.833325* 0.0019 FIRE: 38 18:34:37 -3034.833368* 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.186135 Iterations: 205 Function evaluations: 445 Current VFE: 1.1861353667268304 Energy of Supercell: -3039.5377986960007 Unrelaxed Cell Volume: 10204.19591822727 Current Relaxed Cell Volume: 10201.47511922412 Current Relaxation Volume: 2.7207990031492955 Current Cell: [[ 2.16880673e+01 0.00000000e+00 0.00000000e+00] [ 5.57166367e-05 2.16880765e+01 0.00000000e+00] [ 7.79031923e-05 -5.07610472e-06 2.16880790e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:48 -3034.833680* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.186135 Iterations: 217 Function evaluations: 433 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:59 -3034.833680* 0.0009 FIRE: 1 18:34:59 -3034.833681* 0.0008 FIRE: 2 18:34:59 -3034.833684* 0.0007 FIRE: 3 18:34:59 -3034.833687* 0.0006 FIRE: 4 18:34:59 -3034.833691* 0.0005 FIRE: 5 18:34:59 -3034.833694* 0.0005 FIRE: 6 18:34:59 -3034.833697* 0.0005 FIRE: 7 18:34:59 -3034.833700* 0.0006 FIRE: 8 18:34:59 -3034.833704* 0.0006 FIRE: 9 18:34:59 -3034.833707* 0.0005 FIRE: 10 18:34:59 -3034.833711* 0.0004 FIRE: 11 18:34:59 -3034.833713* 0.0004 FIRE: 12 18:34:59 -3034.833715* 0.0004 FIRE: 13 18:34:59 -3034.833715* 0.0004 FIRE: 14 18:34:59 -3034.833715* 0.0003 FIRE: 15 18:34:59 -3034.833715* 0.0003 FIRE: 16 18:34:59 -3034.833715* 0.0003 FIRE: 17 18:34:59 -3034.833716* 0.0002 FIRE: 18 18:34:59 -3034.833716* 0.0001 FIRE: 19 18:34:59 -3034.833716* 0.0001 FIRE: 20 18:34:59 -3034.833716* 0.0001 Optimization terminated successfully. Current function value: 1.186099 Iterations: 280 Function evaluations: 584 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1860992024157895 Vacancy Formation Energy (unrelaxed): 1.2180288400672907 Unrelaxed Cell Volume: 10204.19591822727 Relaxed Cell Volume: 10201.47511922412 Relaxation Volume: 2.7207990031492955 Relaxed Cell Vector: [21.68807901933944, 6.613162538496445e-07, 21.688078870241366, 5.987751130600378e-07, -1.0787631192350814e-05, 21.688076493596874] Unrelaxed Cell Vector: [21.69000220298767, 0.0, 21.69000220298767, 0.0, 0.0, 21.69000220298767] Relaxed Cell: [[ 2.16880790e+01 0.00000000e+00 0.00000000e+00] [ 6.61316254e-07 2.16880789e+01 0.00000000e+00] [ 5.98775113e-07 -1.07876312e-05 2.16880765e+01]] Unrelaxed Cell: [[21.6900022 0. 0. ] [ 0. 21.6900022 0. ] [ 0. 0. 21.6900022]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2180288400514883, 1.2180288400600148, 1.2180288400672907] Formation Energy By Size: [1.1860458035704369, 1.1860684323482928, 1.1860992024157895] Relaxation Volume By Size: [2.7046463572937682, 2.7125981871040494, 2.7207990031492955] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.21802884 1.21802884] Fitting Results: (array([ 1.21802884e+00, -1.11823530e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.1860458 1.18606843] Fitting Results: (array([ 1.18609217, -0.00296771]), 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: [2.70464636 2.71259819] Fitting Results: (array([ 2.72094109, -1.04286293]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.21802884 1.21802884] Fitting Results: (array([ 1.21802884e+00, -2.15884952e-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: [1.18606843 1.1860992 ] Fitting Results: (array([ 1.18614147, -0.00912958]), 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: [2.71259819 2.720799 ] Fitting Results: (array([ 2.73206386, -2.43320916]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.21802884 1.21802884 1.21802884] Fitting Results: (array([ 1.21802884e+00, -1.38286250e-09]), array([3.75574076e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.1860458 1.18606843 1.1860992 ] Fitting Results: (array([ 1.18611385, -0.00453466]), array([1.31703545e-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: [2.70464636 2.71259819 2.720799 ] Fitting Results: (array([ 2.72583301, -1.3964251 ]), array([6.70529766e-06]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.21802884 1.21802884 1.21802884] Fitting Results: (array([ 1.21802884e+00, -6.67171533e-09, 1.83610390e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.1860458 1.18606843 1.1860992 ] Fitting Results: (array([ 1.1861813 , -0.03585399, 0.1087297 ]), 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: [2.70464636 2.71259819 2.720799 ] Fitting Results: (array([ 2.74105047, -8.46322363, 24.53344188]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.21802884 1.21802884 1.21802884] Fitting Results: (array([ 1.21802884e+00, -4.17434763e-09, 3.54920020e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.1860458 1.18606843 1.1860992 ] Fitting Results: (array([ 1.1861697 , -0.02106517, 0.21017518]), 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: [2.70464636 2.71259819 2.720799 ] Fitting Results: (array([ 2.73843329, -5.12631959, 47.42329495]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.21802884 1.21802884 1.21802884] Fitting Results: (array([ 1.21802884e+00, -3.35400586e-09, 9.46350189e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.1860458 1.18606843 1.1860992 ] Fitting Results: (array([ 1.18616222, -0.0162073 , 0.56040603]), 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: [2.70464636 2.71259819 2.720799 ] Fitting Results: (array([ 2.73674713, -4.03020474, 126.44833084]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.21802884006896, 1.2180288400772856], [1.2180288400726216], [1.2180288400840111], [1.2180288400820527], [1.2180288400807897]] Formation Energy Fits By Size: [[1.1860921740168626, 1.1861414689920213], [1.1861138544899212], [1.186181296720295], [1.186169697648588], [1.1861622247710348]] Relaxation Volume Fits By Size: [[2.7209410905115563, 2.7320638603543035], [2.725833007205649], [2.7410504691014244], [2.738433289468436], [2.736747131867039]] [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" 1.2180288400772856 "source-unit" "eV" "source-std-uncert-value" 3.616431104092106e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5179835633059637 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.1861414689920213 "source-unit" "eV" "source-std-uncert-value" 5.379688961733928e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5179835633059637 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.7320638603543035 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010515525100844168 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000367164612 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } } ]