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: Ge diamond EDIP_BelkoGusakovDorozhkin_2010_Ge__MO_129433059219_001 [6.363049507141113] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[19.08914852 0. 0. ] [ 0. 19.08914852 0. ] [ 0. 0. 19.08914852]] Unrelaxed Cell Vector: [19.08914852142334, 0.0, 19.08914852142334, 0.0, 0.0, 19.08914852142334] Unrelaxed Cell Energy: -1176.503123268978 Energy of Unrelaxed Cell With Vacancy: -1176.503123268978 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:42 -1167.478715* 0.3231 FIRE: 1 18:32:42 -1167.485285* 0.3127 FIRE: 2 18:32:42 -1167.497044* 0.2926 FIRE: 3 18:32:42 -1167.511650* 0.2642 FIRE: 4 18:32:42 -1167.526529* 0.2294 FIRE: 5 18:32:42 -1167.539698* 0.1909 FIRE: 6 18:32:42 -1167.550435* 0.1518 FIRE: 7 18:32:42 -1167.559350* 0.1159 FIRE: 8 18:32:42 -1167.568480* 0.1046 FIRE: 9 18:32:42 -1167.578599* 0.1031 FIRE: 10 18:32:42 -1167.589198* 0.0825 FIRE: 11 18:32:42 -1167.598108* 0.0495 FIRE: 12 18:32:42 -1167.603359* 0.0504 FIRE: 13 18:32:42 -1167.605831* 0.0552 FIRE: 14 18:32:42 -1167.606511* 0.0530 FIRE: 15 18:32:42 -1167.607741* 0.0489 FIRE: 16 18:32:42 -1167.609293* 0.0429 FIRE: 17 18:32:42 -1167.610900* 0.0356 FIRE: 18 18:32:42 -1167.612333* 0.0275 FIRE: 19 18:32:42 -1167.613461* 0.0198 FIRE: 20 18:32:42 -1167.614293* 0.0264 FIRE: 21 18:32:42 -1167.615003* 0.0315 FIRE: 22 18:32:42 -1167.615694* 0.0322 FIRE: 23 18:32:42 -1167.616411* 0.0271 FIRE: 24 18:32:42 -1167.617029* 0.0159 FIRE: 25 18:32:42 -1167.617284* 0.0220 FIRE: 26 18:32:42 -1167.617313* 0.0218 FIRE: 27 18:32:42 -1167.617370* 0.0214 FIRE: 28 18:32:42 -1167.617449* 0.0208 FIRE: 29 18:32:42 -1167.617546* 0.0200 FIRE: 30 18:32:42 -1167.617655* 0.0191 FIRE: 31 18:32:42 -1167.617769* 0.0180 FIRE: 32 18:32:42 -1167.617882* 0.0168 FIRE: 33 18:32:42 -1167.618001* 0.0153 FIRE: 34 18:32:42 -1167.618120* 0.0136 FIRE: 35 18:32:42 -1167.618232* 0.0115 FIRE: 36 18:32:42 -1167.618332* 0.0092 FIRE: 37 18:32:42 -1167.618417* 0.0067 FIRE: 38 18:32:42 -1167.618484* 0.0046 FIRE: 39 18:32:42 -1167.618539* 0.0050 FIRE: 40 18:32:42 -1167.618587* 0.0049 FIRE: 41 18:32:42 -1167.618635* 0.0041 FIRE: 42 18:32:42 -1167.618680* 0.0040 FIRE: 43 18:32:42 -1167.618707* 0.0042 FIRE: 44 18:32:42 -1167.618712* 0.0041 FIRE: 45 18:32:42 -1167.618719* 0.0039 FIRE: 46 18:32:42 -1167.618729* 0.0035 FIRE: 47 18:32:42 -1167.618740* 0.0031 FIRE: 48 18:32:42 -1167.618752* 0.0026 FIRE: 49 18:32:42 -1167.618762* 0.0021 FIRE: 50 18:32:42 -1167.618770* 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.436376 Iterations: 373 Function evaluations: 677 Current VFE: 3.4363755297504213 Energy of Supercell: -1176.503123268978 Unrelaxed Cell Volume: 6956.001562361389 Current Relaxed Cell Volume: 6965.189072946745 Current Relaxation Volume: -9.187510585355994 Current Cell: [[1.90975487e+01 0.00000000e+00 0.00000000e+00] [2.96365440e-05 1.90975505e+01 0.00000000e+00] [2.10264672e-05 3.16936326e-05 1.90975483e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:46 -1167.619974* 0.0031 FIRE: 1 18:32:46 -1167.619976* 0.0030 FIRE: 2 18:32:46 -1167.619978* 0.0028 FIRE: 3 18:32:46 -1167.619981* 0.0024 FIRE: 4 18:32:46 -1167.619984* 0.0021 FIRE: 5 18:32:46 -1167.619987* 0.0016 FIRE: 6 18:32:46 -1167.619989* 0.0012 FIRE: 7 18:32:46 -1167.619990* 0.0015 FIRE: 8 18:32:46 -1167.619992* 0.0017 FIRE: 9 18:32:46 -1167.619994* 0.0016 FIRE: 10 18:32:46 -1167.619996* 0.0012 FIRE: 11 18:32:46 -1167.619998* 0.0006 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.436351 Iterations: 158 Function evaluations: 343 Current VFE: 3.436351451995506 Energy of Supercell: -1176.503123268978 Unrelaxed Cell Volume: 6956.001562361389 Current Relaxed Cell Volume: 6965.315346444861 Current Relaxation Volume: -9.313784083471546 Current Cell: [[1.90976644e+01 0.00000000e+00 0.00000000e+00] [2.95106310e-05 1.90976644e+01 0.00000000e+00] [2.15163850e-05 3.18664810e-05 1.90976649e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:48 -1167.619998* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.436351 Iterations: 244 Function evaluations: 453 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:50 -1167.619998* 0.0007 FIRE: 1 18:32:50 -1167.619998* 0.0007 FIRE: 2 18:32:50 -1167.619998* 0.0007 FIRE: 3 18:32:50 -1167.619999* 0.0007 FIRE: 4 18:32:50 -1167.619999* 0.0007 FIRE: 5 18:32:50 -1167.619999* 0.0007 FIRE: 6 18:32:50 -1167.619999* 0.0007 FIRE: 7 18:32:50 -1167.620000* 0.0007 FIRE: 8 18:32:50 -1167.620000* 0.0007 FIRE: 9 18:32:50 -1167.620000* 0.0006 FIRE: 10 18:32:50 -1167.620000* 0.0005 FIRE: 11 18:32:50 -1167.620001* 0.0004 FIRE: 12 18:32:50 -1167.620001* 0.0002 FIRE: 13 18:32:50 -1167.620001* 0.0001 FIRE: 14 18:32:50 -1167.620001* 0.0002 FIRE: 15 18:32:50 -1167.620001* 0.0001 FIRE: 16 18:32:50 -1167.620001* 0.0001 FIRE: 17 18:32:50 -1167.620001* 0.0001 FIRE: 18 18:32:50 -1167.620001* 0.0001 FIRE: 19 18:32:50 -1167.620001* 0.0001 FIRE: 20 18:32:50 -1167.620001* 0.0000 Optimization terminated successfully. Current function value: 3.436348 Iterations: 248 Function evaluations: 542 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.4363483805225314 Vacancy Formation Energy (unrelaxed): 3.5776343641239237 Unrelaxed Cell Volume: 6956.001562361389 Relaxed Cell Volume: 6965.315346444861 Relaxation Volume: -9.313784083471546 Relaxed Cell Vector: [19.097716322128914, 3.513350243741976e-05, 19.097716361551633, 2.3905846599294523e-05, 1.7737482616821056e-05, 19.097716401700758] Unrelaxed Cell Vector: [19.08914852142334, 0.0, 19.08914852142334, 0.0, 0.0, 19.08914852142334] Relaxed Cell: [[1.90977163e+01 0.00000000e+00 0.00000000e+00] [3.51335024e-05 1.90977164e+01 0.00000000e+00] [2.39058466e-05 1.77374826e-05 1.90977164e+01]] Unrelaxed Cell: [[19.08914852 0. 0. ] [ 0. 19.08914852 0. ] [ 0. 0. 19.08914852]] Supercell Size: 4 Unrelaxed Cell: [[25.45219803 0. 0. ] [ 0. 25.45219803 0. ] [ 0. 0. 25.45219803]] Unrelaxed Cell Vector: [25.452198028564453, 0.0, 25.452198028564453, 0.0, 0.0, 25.452198028564453] Unrelaxed Cell Energy: -2788.748144044978 Energy of Unrelaxed Cell With Vacancy: -2788.748144044978 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:52 -2779.723736* 0.3231 FIRE: 1 18:32:52 -2779.730306* 0.3127 FIRE: 2 18:32:52 -2779.742065* 0.2926 FIRE: 3 18:32:52 -2779.756671* 0.2642 FIRE: 4 18:32:52 -2779.771549* 0.2294 FIRE: 5 18:32:52 -2779.784719* 0.1909 FIRE: 6 18:32:52 -2779.795456* 0.1518 FIRE: 7 18:32:52 -2779.804371* 0.1159 FIRE: 8 18:32:52 -2779.813501* 0.1046 FIRE: 9 18:32:52 -2779.823621* 0.1031 FIRE: 10 18:32:52 -2779.834221* 0.0825 FIRE: 11 18:32:52 -2779.843139* 0.0495 FIRE: 12 18:32:52 -2779.848407* 0.0503 FIRE: 13 18:32:52 -2779.850907* 0.0552 FIRE: 14 18:32:52 -2779.851586* 0.0530 FIRE: 15 18:32:52 -2779.852812* 0.0488 FIRE: 16 18:32:52 -2779.854357* 0.0429 FIRE: 17 18:32:52 -2779.855954* 0.0355 FIRE: 18 18:32:52 -2779.857369* 0.0273 FIRE: 19 18:32:52 -2779.858471* 0.0198 FIRE: 20 18:32:52 -2779.859269* 0.0264 FIRE: 21 18:32:52 -2779.859934* 0.0314 FIRE: 22 18:32:52 -2779.860577* 0.0320 FIRE: 23 18:32:52 -2779.861253* 0.0269 FIRE: 24 18:32:52 -2779.861863* 0.0159 FIRE: 25 18:32:52 -2779.862180* 0.0217 FIRE: 26 18:32:52 -2779.862215* 0.0215 FIRE: 27 18:32:52 -2779.862282* 0.0211 FIRE: 28 18:32:52 -2779.862377* 0.0205 FIRE: 29 18:32:52 -2779.862494* 0.0198 FIRE: 30 18:32:52 -2779.862626* 0.0189 FIRE: 31 18:32:52 -2779.862764* 0.0178 FIRE: 32 18:32:52 -2779.862902* 0.0166 FIRE: 33 18:32:52 -2779.863048* 0.0152 FIRE: 34 18:32:52 -2779.863193* 0.0134 FIRE: 35 18:32:52 -2779.863331* 0.0114 FIRE: 36 18:32:52 -2779.863455* 0.0091 FIRE: 37 18:32:52 -2779.863562* 0.0066 FIRE: 38 18:32:52 -2779.863654* 0.0053 FIRE: 39 18:32:52 -2779.863741* 0.0059 FIRE: 40 18:32:52 -2779.863836* 0.0058 FIRE: 41 18:32:52 -2779.863950* 0.0050 FIRE: 42 18:32:52 -2779.864075* 0.0040 FIRE: 43 18:32:52 -2779.864175* 0.0028 FIRE: 44 18:32:52 -2779.864199* 0.0019 FIRE: 45 18:32:52 -2779.864202* 0.0018 FIRE: 46 18:32:52 -2779.864207* 0.0015 FIRE: 47 18:32:52 -2779.864213* 0.0013 FIRE: 48 18:32:52 -2779.864219* 0.0013 FIRE: 49 18:32:52 -2779.864225* 0.0012 FIRE: 50 18:32:52 -2779.864229* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.436622 Iterations: 331 Function evaluations: 616 Current VFE: 3.436621507930795 Energy of Supercell: -2788.748144044978 Unrelaxed Cell Volume: 16488.29999967142 Current Relaxed Cell Volume: 16497.586449098842 Current Relaxation Volume: -9.286449427421758 Current Cell: [[ 2.54569759e+01 0.00000000e+00 0.00000000e+00] [ 3.37057281e-06 2.54569753e+01 0.00000000e+00] [-3.37162231e-06 7.86544489e-06 2.54569752e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:54 -2779.864749* 0.0014 FIRE: 1 18:32:54 -2779.864749* 0.0013 FIRE: 2 18:32:54 -2779.864750* 0.0011 FIRE: 3 18:32:54 -2779.864751* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.436619 Iterations: 156 Function evaluations: 335 Current VFE: 3.4366191120157055 Energy of Supercell: -2788.748144044978 Unrelaxed Cell Volume: 16488.29999967142 Current Relaxed Cell Volume: 16497.595235508907 Current Relaxation Volume: -9.295235837485961 Current Cell: [[ 2.54569796e+01 0.00000000e+00 0.00000000e+00] [ 3.41604798e-06 2.54569801e+01 0.00000000e+00] [-3.44707579e-06 7.78972849e-06 2.54569803e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:57 -2779.864751* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.436619 Iterations: 153 Function evaluations: 330 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:57 -2779.864751* 0.0008 FIRE: 1 18:32:57 -2779.864751* 0.0007 FIRE: 2 18:32:57 -2779.864752* 0.0006 FIRE: 3 18:32:57 -2779.864752* 0.0004 FIRE: 4 18:32:57 -2779.864753* 0.0003 FIRE: 5 18:32:57 -2779.864754* 0.0002 FIRE: 6 18:32:57 -2779.864754* 0.0003 FIRE: 7 18:32:57 -2779.864755* 0.0003 FIRE: 8 18:32:57 -2779.864755* 0.0003 FIRE: 9 18:32:57 -2779.864756* 0.0003 FIRE: 10 18:32:57 -2779.864756* 0.0002 FIRE: 11 18:32:57 -2779.864757* 0.0002 FIRE: 12 18:32:57 -2779.864757* 0.0003 FIRE: 13 18:32:57 -2779.864757* 0.0002 FIRE: 14 18:32:57 -2779.864757* 0.0001 FIRE: 15 18:32:57 -2779.864757* 0.0001 FIRE: 16 18:32:57 -2779.864757* 0.0001 FIRE: 17 18:32:57 -2779.864757* 0.0001 FIRE: 18 18:32:57 -2779.864757* 0.0001 FIRE: 19 18:32:57 -2779.864757* 0.0001 FIRE: 20 18:32:57 -2779.864757* 0.0001 Optimization terminated successfully. Current function value: 3.436613 Iterations: 177 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.436613001400019 Vacancy Formation Energy (unrelaxed): 3.5776343641232415 Unrelaxed Cell Volume: 16488.29999967142 Relaxed Cell Volume: 16497.595235508907 Relaxation Volume: -9.295235837485961 Relaxed Cell Vector: [25.456984844428757, 3.4952716970738345e-06, 25.456985948034927, -3.5034968476727264e-06, 7.646451579420075e-06, 25.456984318243023] Unrelaxed Cell Vector: [25.452198028564453, 0.0, 25.452198028564453, 0.0, 0.0, 25.452198028564453] Relaxed Cell: [[ 2.54569848e+01 0.00000000e+00 0.00000000e+00] [ 3.49527170e-06 2.54569859e+01 0.00000000e+00] [-3.50349685e-06 7.64645158e-06 2.54569843e+01]] Unrelaxed Cell: [[25.45219803 0. 0. ] [ 0. 25.45219803 0. ] [ 0. 0. 25.45219803]] Supercell Size: 5 Unrelaxed Cell: [[31.81524754 0. 0. ] [ 0. 31.81524754 0. ] [ 0. 0. 31.81524754]] Unrelaxed Cell Vector: [31.815247535705566, 0.0, 31.815247535705566, 0.0, 0.0, 31.815247535705566] Unrelaxed Cell Energy: -5446.773718838054 Energy of Unrelaxed Cell With Vacancy: -5446.773718838054 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:59 -5437.749311* 0.3231 FIRE: 1 18:32:59 -5437.755881* 0.3127 FIRE: 2 18:32:59 -5437.767640* 0.2926 FIRE: 3 18:32:59 -5437.782246* 0.2642 FIRE: 4 18:32:59 -5437.797124* 0.2294 FIRE: 5 18:32:59 -5437.810293* 0.1909 FIRE: 6 18:32:59 -5437.821031* 0.1518 FIRE: 7 18:32:59 -5437.829946* 0.1159 FIRE: 8 18:32:59 -5437.839076* 0.1046 FIRE: 9 18:32:59 -5437.849195* 0.1031 FIRE: 10 18:32:59 -5437.859796* 0.0825 FIRE: 11 18:32:59 -5437.868714* 0.0495 FIRE: 12 18:32:59 -5437.873982* 0.0503 FIRE: 13 18:32:59 -5437.876482* 0.0552 FIRE: 14 18:32:59 -5437.877161* 0.0530 FIRE: 15 18:32:59 -5437.878388* 0.0488 FIRE: 16 18:32:59 -5437.879933* 0.0429 FIRE: 17 18:32:59 -5437.881530* 0.0355 FIRE: 18 18:32:59 -5437.882945* 0.0273 FIRE: 19 18:32:59 -5437.884048* 0.0198 FIRE: 20 18:32:59 -5437.884847* 0.0264 FIRE: 21 18:32:59 -5437.885513* 0.0314 FIRE: 22 18:32:59 -5437.886157* 0.0320 FIRE: 23 18:32:59 -5437.886833* 0.0269 FIRE: 24 18:32:59 -5437.887440* 0.0159 FIRE: 25 18:32:59 -5437.887749* 0.0217 FIRE: 26 18:32:59 -5437.887783* 0.0215 FIRE: 27 18:32:59 -5437.887849* 0.0211 FIRE: 28 18:32:59 -5437.887942* 0.0205 FIRE: 29 18:32:59 -5437.888057* 0.0198 FIRE: 30 18:32:59 -5437.888186* 0.0189 FIRE: 31 18:32:59 -5437.888321* 0.0178 FIRE: 32 18:32:59 -5437.888456* 0.0166 FIRE: 33 18:32:59 -5437.888599* 0.0152 FIRE: 34 18:32:59 -5437.888743* 0.0134 FIRE: 35 18:32:59 -5437.888880* 0.0114 FIRE: 36 18:32:59 -5437.889006* 0.0091 FIRE: 37 18:32:59 -5437.889118* 0.0066 FIRE: 38 18:32:59 -5437.889220* 0.0052 FIRE: 39 18:32:59 -5437.889321* 0.0058 FIRE: 40 18:32:59 -5437.889433* 0.0058 FIRE: 41 18:32:59 -5437.889563* 0.0050 FIRE: 42 18:32:59 -5437.889702* 0.0040 FIRE: 43 18:32:59 -5437.889817* 0.0027 FIRE: 44 18:32:59 -5437.889864* 0.0018 FIRE: 45 18:32:59 -5437.889868* 0.0017 FIRE: 46 18:32:59 -5437.889874* 0.0014 FIRE: 47 18:32:59 -5437.889883* 0.0013 FIRE: 48 18:32:59 -5437.889892* 0.0012 FIRE: 49 18:32:59 -5437.889901* 0.0012 FIRE: 50 18:32:59 -5437.889908* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.436772 Iterations: 244 Function evaluations: 490 Current VFE: 3.436771944681823 Energy of Supercell: -5446.773718838054 Unrelaxed Cell Volume: 32203.710936858264 Current Relaxed Cell Volume: 32212.98265923021 Current Relaxation Volume: -9.271722371944634 Current Cell: [[3.18183006e+01 0.00000000e+00 0.00000000e+00] [3.06576384e-05 3.18182998e+01 0.00000000e+00] [1.10457730e-05 1.91652673e-05 3.18183011e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:08 -5437.890173* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.436772 Iterations: 195 Function evaluations: 399 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:14 -5437.890173* 0.0010 FIRE: 1 18:33:14 -5437.890174* 0.0009 FIRE: 2 18:33:14 -5437.890175* 0.0008 FIRE: 3 18:33:14 -5437.890177* 0.0005 FIRE: 4 18:33:14 -5437.890179* 0.0004 FIRE: 5 18:33:14 -5437.890181* 0.0005 FIRE: 6 18:33:14 -5437.890183* 0.0005 FIRE: 7 18:33:14 -5437.890185* 0.0006 FIRE: 8 18:33:14 -5437.890188* 0.0005 FIRE: 9 18:33:14 -5437.890191* 0.0005 FIRE: 10 18:33:14 -5437.890195* 0.0003 FIRE: 11 18:33:14 -5437.890199* 0.0003 FIRE: 12 18:33:14 -5437.890202* 0.0003 FIRE: 13 18:33:14 -5437.890206* 0.0003 FIRE: 14 18:33:14 -5437.890210* 0.0003 FIRE: 15 18:33:14 -5437.890213* 0.0003 FIRE: 16 18:33:14 -5437.890215* 0.0003 FIRE: 17 18:33:14 -5437.890216* 0.0003 FIRE: 18 18:33:14 -5437.890216* 0.0003 FIRE: 19 18:33:14 -5437.890216* 0.0003 FIRE: 20 18:33:14 -5437.890216* 0.0003 Optimization terminated successfully. Current function value: 3.436729 Iterations: 251 Function evaluations: 558 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.4367288181283584 Vacancy Formation Energy (unrelaxed): 3.5776343641273343 Unrelaxed Cell Volume: 32203.710936858264 Relaxed Cell Volume: 32212.98265923021 Relaxation Volume: -9.271722371944634 Relaxed Cell Vector: [31.818293215571295, 4.486164412698634e-06, 31.818294001832957, 1.7298443459009537e-05, 1.9888515346424384e-06, 31.818293628330295] Unrelaxed Cell Vector: [31.815247535705566, 0.0, 31.815247535705566, 0.0, 0.0, 31.815247535705566] Relaxed Cell: [[3.18182932e+01 0.00000000e+00 0.00000000e+00] [4.48616441e-06 3.18182940e+01 0.00000000e+00] [1.72984435e-05 1.98885153e-06 3.18182936e+01]] Unrelaxed Cell: [[31.81524754 0. 0. ] [ 0. 31.81524754 0. ] [ 0. 0. 31.81524754]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.5776343641239237, 3.5776343641232415, 3.5776343641273343] Formation Energy By Size: [3.4363483805225314, 3.436613001400019, 3.4367288181283584] Relaxation Volume By Size: [-9.313784083471546, -9.295235837485961, -9.271722371944634] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.57763436 3.57763436] Fitting Results: (array([3.57763436e+00, 3.18534244e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.43634838 3.436613 ] Fitting Results: (array([ 3.4368061 , -0.01235851]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [-9.31378408 -9.29523584] Fitting Results: (array([-9.28170063, -0.86625322]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.57763436 3.57763436] Fitting Results: (array([ 3.57763436e+00, -5.36776019e-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: [3.436613 3.43672882] Fitting Results: (array([ 3.43685033, -0.01518908]), 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: [-9.29523584 -9.27172237] Fitting Results: (array([-9.24705251, -3.08373319]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.57763436 3.57763436 3.57763436] Fitting Results: (array([ 3.57763436e+00, -8.50514413e-11]), array([6.33777088e-24]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.43634838 3.436613 3.43672882] Fitting Results: (array([ 3.43682506, -0.01294043]), array([1.57064898e-10]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [-9.31378408 -9.29523584 -9.27172237] Fitting Results: (array([-9.2668463 , -1.32213489]), array([9.63942366e-05]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.57763436 3.57763436 3.57763436] Fitting Results: (array([ 3.57763436e+00, -2.41247988e-09, 6.20159706e-09]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.43634838 3.436613 3.43672882] Fitting Results: (array([ 3.43687564, -0.02452681, 0.03087272]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [-9.31378408 -9.29523584 -9.27172237] Fitting Results: (array([ -9.22722806, -10.39895242, 24.18581969]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.57763436 3.57763436 3.57763436] Fitting Results: (array([ 3.57763436e+00, -1.34630278e-09, 9.40174389e-09]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.43634838 3.436613 3.43672882] Fitting Results: (array([ 3.43686759, -0.01921918, 0.04680365]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [-9.31378408 -9.29523584 -9.27172237] Fitting Results: (array([-9.2335281 , -6.24093184, 36.66618145]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.57763436 3.57763436 3.57763436] Fitting Results: (array([ 3.57763436e+00, -9.99368361e-10, 1.95816886e-08]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.43634838 3.436613 3.43672882] Fitting Results: (array([ 3.43686252, -0.01749208, 0.09748133]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [-9.31378408 -9.29523584 -9.27172237] Fitting Results: (array([-9.23750659, -4.88791053, 76.36729481]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] 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: [[3.577634364122741, 3.5776343641316264], [3.5776343641265544], [3.577634364136711], [3.5776343641350956], [3.577634364134075]] Formation Energy Fits By Size: [[3.4368061031214268, 3.4368503307613687], [3.4368250643799025], [3.4368756362666972], [3.436867594402539], [3.4368625159274764]] Relaxation Volume Fits By Size: [[-9.281700630955934, -9.247052506458646], [-9.266846299026264], [-9.227228064091646], [-9.233528095268445], [-9.237506594607359]] [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" 3.5776343641316264 "source-unit" "eV" "source-std-uncert-value" 4.312655346439017e-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" [ "diamond" ] } "host-a" { "source-value" 6.363049507141113 "source-unit" "angstrom" } "host-b" { "source-value" 6.363049507141113 "source-unit" "angstrom" } "host-c" { "source-value" 6.363049507141113 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.446773718837826 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 6.363049507141113 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.363049507141113 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.363049507141113 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ge" ] } } { "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" 3.4368503307613687 "source-unit" "eV" "source-std-uncert-value" 5.000268206455783e-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" [ "diamond" ] } "host-a" { "source-value" 6.363049507141113 "source-unit" "angstrom" } "host-b" { "source-value" 6.363049507141113 "source-unit" "angstrom" } "host-c" { "source-value" 6.363049507141113 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.446773718837826 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 6.363049507141113 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.363049507141113 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.363049507141113 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ge" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -9.247052506458646 "source-unit" "angstrom^3" "source-std-uncert-value" 0.028894080219842664 } "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" [ "diamond" ] } "host-a" { "source-value" 6.363049507141113 "source-unit" "angstrom" } "host-b" { "source-value" 6.363049507141113 "source-unit" "angstrom" } "host-c" { "source-value" 6.363049507141113 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } } ]