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: Au fcc Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000 [4.080000087618828] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.32000035 0. 0. ] [ 0. 16.32000035 0. ] [ 0. 0. 16.32000035]] Unrelaxed Cell Vector: [16.32000035047531, 0.0, 16.32000035047531, 0.0, 0.0, 16.32000035047531] Unrelaxed Cell Energy: -975.3600006115151 Energy of Unrelaxed Cell With Vacancy: -975.3600006115151 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:30:39 -970.404905* 0.2077 FIRE: 1 13:30:39 -970.411311* 0.1994 FIRE: 2 13:30:39 -970.423176* 0.1830 FIRE: 3 13:30:39 -970.438744* 0.1590 FIRE: 4 13:30:39 -970.455713* 0.1281 FIRE: 5 13:30:39 -970.471596* 0.0913 FIRE: 6 13:30:39 -970.484143* 0.0501 FIRE: 7 13:30:39 -970.491837* 0.0305 FIRE: 8 13:30:39 -970.494482* 0.0360 FIRE: 9 13:30:39 -970.494634* 0.0352 FIRE: 10 13:30:39 -970.494927* 0.0337 FIRE: 11 13:30:39 -970.495343* 0.0314 FIRE: 12 13:30:39 -970.495857* 0.0284 FIRE: 13 13:30:39 -970.496438* 0.0254 FIRE: 14 13:30:40 -970.497051* 0.0222 FIRE: 15 13:30:40 -970.497660* 0.0188 FIRE: 16 13:30:40 -970.498290* 0.0146 FIRE: 17 13:30:40 -970.498888* 0.0104 FIRE: 18 13:30:40 -970.499389* 0.0081 FIRE: 19 13:30:40 -970.499729* 0.0091 FIRE: 20 13:30:40 -970.499884* 0.0150 FIRE: 21 13:30:40 -970.499888* 0.0188 FIRE: 22 13:30:40 -970.499902* 0.0185 FIRE: 23 13:30:40 -970.499929* 0.0180 FIRE: 24 13:30:40 -970.499967* 0.0172 FIRE: 25 13:30:40 -970.500014* 0.0162 FIRE: 26 13:30:40 -970.500067* 0.0150 FIRE: 27 13:30:40 -970.500124* 0.0135 FIRE: 28 13:30:40 -970.500181* 0.0119 FIRE: 29 13:30:40 -970.500241* 0.0099 FIRE: 30 13:30:41 -970.500298* 0.0075 FIRE: 31 13:30:41 -970.500345* 0.0047 FIRE: 32 13:30:41 -970.500374* 0.0017 FIRE: 33 13:30:41 -970.500379* 0.0025 FIRE: 34 13:30:41 -970.500380* 0.0025 FIRE: 35 13:30:41 -970.500380* 0.0025 FIRE: 36 13:30:41 -970.500382* 0.0024 FIRE: 37 13:30:41 -970.500383* 0.0023 FIRE: 38 13:30:41 -970.500385* 0.0022 FIRE: 39 13:30:41 -970.500387* 0.0021 FIRE: 40 13:30:41 -970.500389* 0.0020 FIRE: 41 13:30:41 -970.500392* 0.0018 FIRE: 42 13:30:41 -970.500395* 0.0016 FIRE: 43 13:30:41 -970.500398* 0.0014 FIRE: 44 13:30:41 -970.500401* 0.0013 FIRE: 45 13:30:41 -970.500404* 0.0011 FIRE: 46 13:30:41 -970.500407* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.041144 Iterations: 291 Function evaluations: 558 Current VFE: 1.0411444362181328 Energy of Supercell: -975.3600006115151 Unrelaxed Cell Volume: 4346.70824803931 Current Relaxed Cell Volume: 4338.601316391268 Current Relaxation Volume: 8.106931648042519 Current Cell: [[1.63098479e+01 0.00000000e+00 0.00000000e+00] [3.97721592e-05 1.63098480e+01 0.00000000e+00] [2.90023563e-05 5.69910219e-05 1.63098482e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:52 -970.508856* 0.0038 FIRE: 1 13:33:53 -970.508858* 0.0036 FIRE: 2 13:33:53 -970.508862* 0.0032 FIRE: 3 13:33:53 -970.508866* 0.0026 FIRE: 4 13:33:53 -970.508871* 0.0019 FIRE: 5 13:33:54 -970.508876* 0.0011 FIRE: 6 13:33:54 -970.508879* 0.0007 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.041122 Iterations: 226 Function evaluations: 453 Current VFE: 1.0411217240726955 Energy of Supercell: -975.3600006115151 Unrelaxed Cell Volume: 4346.70824803931 Current Relaxed Cell Volume: 4338.589415807465 Current Relaxation Volume: 8.118832231844863 Current Cell: [[1.63098332e+01 0.00000000e+00 0.00000000e+00] [3.84721145e-05 1.63098335e+01 0.00000000e+00] [4.12155339e-05 8.14108311e-06 1.63098326e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:40 -970.508879* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.041122 Iterations: 197 Function evaluations: 410 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:40 -970.508879* 0.0007 FIRE: 1 13:36:40 -970.508879* 0.0007 FIRE: 2 13:36:40 -970.508880* 0.0006 FIRE: 3 13:36:40 -970.508881* 0.0006 FIRE: 4 13:36:40 -970.508881* 0.0005 FIRE: 5 13:36:40 -970.508882* 0.0005 FIRE: 6 13:36:40 -970.508883* 0.0004 FIRE: 7 13:36:40 -970.508884* 0.0004 FIRE: 8 13:36:40 -970.508885* 0.0003 FIRE: 9 13:36:40 -970.508885* 0.0002 FIRE: 10 13:36:41 -970.508885* 0.0001 FIRE: 11 13:36:41 -970.508885* 0.0001 FIRE: 12 13:36:41 -970.508885* 0.0001 FIRE: 13 13:36:41 -970.508885* 0.0001 FIRE: 14 13:36:41 -970.508885* 0.0001 FIRE: 15 13:36:41 -970.508885* 0.0001 FIRE: 16 13:36:41 -970.508885* 0.0001 FIRE: 17 13:36:41 -970.508886* 0.0001 FIRE: 18 13:36:41 -970.508886* 0.0000 FIRE: 19 13:36:41 -970.508886* 0.0000 FIRE: 20 13:36:42 -970.508886* 0.0000 Optimization terminated successfully. Current function value: 1.041115 Iterations: 346 Function evaluations: 666 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.0411150793654542 Vacancy Formation Energy (unrelaxed): 1.145095382207387 Unrelaxed Cell Volume: 4346.70824803931 Relaxed Cell Volume: 4338.589415807465 Relaxation Volume: 8.118832231844863 Relaxed Cell Vector: [16.30982872105024, 4.247371806307589e-06, 16.309828428914507, 1.7137171242006846e-06, 1.9133750949419037e-05, 16.309829812304624] Unrelaxed Cell Vector: [16.32000035047531, 0.0, 16.32000035047531, 0.0, 0.0, 16.32000035047531] Relaxed Cell: [[1.63098287e+01 0.00000000e+00 0.00000000e+00] [4.24737181e-06 1.63098284e+01 0.00000000e+00] [1.71371712e-06 1.91337509e-05 1.63098298e+01]] Unrelaxed Cell: [[16.32000035 0. 0. ] [ 0. 16.32000035 0. ] [ 0. 0. 16.32000035]] Supercell Size: 5 Unrelaxed Cell: [[20.40000044 0. 0. ] [ 0. 20.40000044 0. ] [ 0. 0. 20.40000044]] Unrelaxed Cell Vector: [20.40000043809414, 0.0, 20.40000043809414, 0.0, 0.0, 20.40000043809414] Unrelaxed Cell Energy: -1905.0000011930017 Energy of Unrelaxed Cell With Vacancy: -1905.0000011930017 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:46 -1900.044906* 0.2077 FIRE: 1 13:37:46 -1900.051313* 0.1994 FIRE: 2 13:37:47 -1900.063180* 0.1830 FIRE: 3 13:37:47 -1900.078756* 0.1591 FIRE: 4 13:37:47 -1900.095745* 0.1281 FIRE: 5 13:37:47 -1900.111673* 0.0913 FIRE: 6 13:37:47 -1900.124311* 0.0502 FIRE: 7 13:37:47 -1900.132184* 0.0309 FIRE: 8 13:37:47 -1900.135196* 0.0357 FIRE: 9 13:37:47 -1900.135364* 0.0349 FIRE: 10 13:37:47 -1900.135691* 0.0334 FIRE: 11 13:37:47 -1900.136157* 0.0311 FIRE: 12 13:37:47 -1900.136738* 0.0281 FIRE: 13 13:37:48 -1900.137401* 0.0248 FIRE: 14 13:37:48 -1900.138112* 0.0217 FIRE: 15 13:37:48 -1900.138835* 0.0182 FIRE: 16 13:37:48 -1900.139607* 0.0140 FIRE: 17 13:37:48 -1900.140383* 0.0114 FIRE: 18 13:37:48 -1900.141104* 0.0093 FIRE: 19 13:37:48 -1900.141715* 0.0094 FIRE: 20 13:37:48 -1900.142188* 0.0154 FIRE: 21 13:37:48 -1900.142539* 0.0197 FIRE: 22 13:37:48 -1900.142823* 0.0212 FIRE: 23 13:37:49 -1900.143078* 0.0194 FIRE: 24 13:37:49 -1900.143282* 0.0139 FIRE: 25 13:37:49 -1900.143327* 0.0051 FIRE: 26 13:37:49 -1900.143343* 0.0050 FIRE: 27 13:37:49 -1900.143372* 0.0048 FIRE: 28 13:37:49 -1900.143414* 0.0045 FIRE: 29 13:37:49 -1900.143463* 0.0041 FIRE: 30 13:37:49 -1900.143517* 0.0037 FIRE: 31 13:37:49 -1900.143571* 0.0032 FIRE: 32 13:37:49 -1900.143621* 0.0027 FIRE: 33 13:37:49 -1900.143668* 0.0021 FIRE: 34 13:37:50 -1900.143707* 0.0018 FIRE: 35 13:37:50 -1900.143734* 0.0024 FIRE: 36 13:37:50 -1900.143748* 0.0031 FIRE: 37 13:37:50 -1900.143752* 0.0034 FIRE: 38 13:37:50 -1900.143754* 0.0033 FIRE: 39 13:37:50 -1900.143756* 0.0032 FIRE: 40 13:37:50 -1900.143760* 0.0030 FIRE: 41 13:37:50 -1900.143764* 0.0028 FIRE: 42 13:37:50 -1900.143769* 0.0025 FIRE: 43 13:37:50 -1900.143774* 0.0022 FIRE: 44 13:37:51 -1900.143779* 0.0019 FIRE: 45 13:37:51 -1900.143783* 0.0014 FIRE: 46 13:37:51 -1900.143788* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.041865 Iterations: 292 Function evaluations: 557 Current VFE: 1.0418645233269217 Energy of Supercell: -1905.0000011930017 Unrelaxed Cell Volume: 8489.664546951784 Current Relaxed Cell Volume: 8481.550605476552 Current Relaxation Volume: 8.113941475232423 Current Cell: [[2.03934988e+01 0.00000000e+00 0.00000000e+00] [9.30471861e-05 2.03934997e+01 0.00000000e+00] [3.77982170e-05 1.11796179e-05 2.03934995e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:38:16 -1900.148137* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.041864 Iterations: 220 Function evaluations: 433 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:38:34 -1900.148137* 0.0007 FIRE: 1 13:38:34 -1900.148137* 0.0007 FIRE: 2 13:38:34 -1900.148138* 0.0006 FIRE: 3 13:38:34 -1900.148139* 0.0005 FIRE: 4 13:38:34 -1900.148139* 0.0004 FIRE: 5 13:38:34 -1900.148140* 0.0003 FIRE: 6 13:38:34 -1900.148141* 0.0002 FIRE: 7 13:38:34 -1900.148141* 0.0002 FIRE: 8 13:38:34 -1900.148141* 0.0003 FIRE: 9 13:38:34 -1900.148141* 0.0003 FIRE: 10 13:38:34 -1900.148141* 0.0003 FIRE: 11 13:38:34 -1900.148141* 0.0003 FIRE: 12 13:38:34 -1900.148141* 0.0003 FIRE: 13 13:38:35 -1900.148142* 0.0002 FIRE: 14 13:38:35 -1900.148142* 0.0002 FIRE: 15 13:38:35 -1900.148142* 0.0002 FIRE: 16 13:38:35 -1900.148142* 0.0001 FIRE: 17 13:38:35 -1900.148142* 0.0001 FIRE: 18 13:38:35 -1900.148142* 0.0001 FIRE: 19 13:38:35 -1900.148142* 0.0001 FIRE: 20 13:38:35 -1900.148142* 0.0001 Optimization terminated successfully. Current function value: 1.041859 Iterations: 294 Function evaluations: 596 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.0418594202790246 Vacancy Formation Energy (unrelaxed): 1.1450953822056817 Unrelaxed Cell Volume: 8489.664546951784 Relaxed Cell Volume: 8481.550605476552 Relaxation Volume: 8.113941475232423 Relaxed Cell Vector: [20.39349722274887, 3.4778576349795487e-06, 20.393497502029014, 1.3605957346886426e-06, 1.9352803254375185e-05, 20.393498686121198] Unrelaxed Cell Vector: [20.40000043809414, 0.0, 20.40000043809414, 0.0, 0.0, 20.40000043809414] Relaxed Cell: [[2.03934972e+01 0.00000000e+00 0.00000000e+00] [3.47785763e-06 2.03934975e+01 0.00000000e+00] [1.36059573e-06 1.93528033e-05 2.03934987e+01]] Unrelaxed Cell: [[20.40000044 0. 0. ] [ 0. 20.40000044 0. ] [ 0. 0. 20.40000044]] Supercell Size: 6 Unrelaxed Cell: [[24.48000053 0. 0. ] [ 0. 24.48000053 0. ] [ 0. 0. 24.48000053]] Unrelaxed Cell Vector: [24.480000525712967, 0.0, 24.480000525712967, 0.0, 0.0, 24.480000525712967] Unrelaxed Cell Energy: -3291.840002062686 Energy of Unrelaxed Cell With Vacancy: -3291.840002062686 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:39:00 -3286.884907* 0.2077 FIRE: 1 13:39:00 -3286.891313* 0.1994 FIRE: 2 13:39:00 -3286.903181* 0.1830 FIRE: 3 13:39:01 -3286.918757* 0.1591 FIRE: 4 13:39:01 -3286.935747* 0.1281 FIRE: 5 13:39:01 -3286.951677* 0.0913 FIRE: 6 13:39:01 -3286.964322* 0.0502 FIRE: 7 13:39:01 -3286.972212* 0.0309 FIRE: 8 13:39:01 -3286.975269* 0.0357 FIRE: 9 13:39:01 -3286.975440* 0.0349 FIRE: 10 13:39:01 -3286.975773* 0.0334 FIRE: 11 13:39:01 -3286.976250* 0.0310 FIRE: 12 13:39:01 -3286.976844* 0.0280 FIRE: 13 13:39:01 -3286.977525* 0.0248 FIRE: 14 13:39:01 -3286.978257* 0.0216 FIRE: 15 13:39:01 -3286.979006* 0.0181 FIRE: 16 13:39:01 -3286.979814* 0.0140 FIRE: 17 13:39:01 -3286.980637* 0.0115 FIRE: 18 13:39:01 -3286.981424* 0.0095 FIRE: 19 13:39:01 -3286.982122* 0.0094 FIRE: 20 13:39:01 -3286.982710* 0.0155 FIRE: 21 13:39:01 -3286.983207* 0.0198 FIRE: 22 13:39:01 -3286.983667* 0.0215 FIRE: 23 13:39:01 -3286.984130* 0.0199 FIRE: 24 13:39:01 -3286.984566* 0.0144 FIRE: 25 13:39:01 -3286.984846* 0.0055 FIRE: 26 13:39:01 -3286.984802* 0.0055 FIRE: 27 13:39:02 -3286.984819* 0.0053 FIRE: 28 13:39:02 -3286.984853* 0.0049 FIRE: 29 13:39:02 -3286.984899* 0.0044 FIRE: 30 13:39:02 -3286.984953* 0.0038 FIRE: 31 13:39:02 -3286.985012* 0.0030 FIRE: 32 13:39:02 -3286.985070* 0.0025 FIRE: 33 13:39:02 -3286.985124* 0.0025 FIRE: 34 13:39:02 -3286.985176* 0.0026 FIRE: 35 13:39:02 -3286.985221* 0.0025 FIRE: 36 13:39:02 -3286.985256* 0.0022 FIRE: 37 13:39:02 -3286.985278* 0.0015 FIRE: 38 13:39:02 -3286.985286* 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.042199 Iterations: 391 Function evaluations: 700 Current VFE: 1.042198896172522 Energy of Supercell: -3291.840002062686 Unrelaxed Cell Volume: 14670.140337132694 Current Relaxed Cell Volume: 14662.031709579502 Current Relaxation Volume: 8.108627553192491 Current Cell: [[2.44754906e+01 0.00000000e+00 0.00000000e+00] [1.79025271e-05 2.44754881e+01 0.00000000e+00] [1.12094114e-05 9.02235545e-06 2.44754896e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:39:34 -3286.987803* 0.0016 FIRE: 1 13:39:34 -3286.987805* 0.0015 FIRE: 2 13:39:34 -3286.987809* 0.0013 FIRE: 3 13:39:35 -3286.987814* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.042188 Iterations: 132 Function evaluations: 312 Current VFE: 1.0421877642875188 Energy of Supercell: -3291.840002062686 Unrelaxed Cell Volume: 14670.140337132694 Current Relaxed Cell Volume: 14662.029939827646 Current Relaxation Volume: 8.110397305048537 Current Cell: [[2.44754889e+01 0.00000000e+00 0.00000000e+00] [1.75697881e-05 2.44754881e+01 0.00000000e+00] [1.14578335e-05 9.22255023e-06 2.44754883e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:39:48 -3286.987814* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.042188 Iterations: 157 Function evaluations: 339 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:02 -3286.987814* 0.0010 FIRE: 1 13:40:02 -3286.987815* 0.0009 FIRE: 2 13:40:02 -3286.987818* 0.0008 FIRE: 3 13:40:02 -3286.987820* 0.0006 FIRE: 4 13:40:02 -3286.987823* 0.0005 FIRE: 5 13:40:03 -3286.987826* 0.0004 FIRE: 6 13:40:03 -3286.987828* 0.0003 FIRE: 7 13:40:03 -3286.987830* 0.0003 FIRE: 8 13:40:03 -3286.987831* 0.0003 FIRE: 9 13:40:03 -3286.987832* 0.0004 FIRE: 10 13:40:03 -3286.987832* 0.0003 FIRE: 11 13:40:03 -3286.987832* 0.0003 FIRE: 12 13:40:03 -3286.987832* 0.0003 FIRE: 13 13:40:03 -3286.987833* 0.0003 FIRE: 14 13:40:03 -3286.987833* 0.0003 FIRE: 15 13:40:03 -3286.987833* 0.0002 FIRE: 16 13:40:03 -3286.987833* 0.0002 FIRE: 17 13:40:03 -3286.987833* 0.0002 FIRE: 18 13:40:03 -3286.987834* 0.0002 FIRE: 19 13:40:03 -3286.987834* 0.0001 FIRE: 20 13:40:03 -3286.987834* 0.0001 Optimization terminated successfully. Current function value: 1.042168 Iterations: 171 Function evaluations: 413 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.0421682007659 Vacancy Formation Energy (unrelaxed): 1.1450953822036354 Unrelaxed Cell Volume: 14670.140337132694 Relaxed Cell Volume: 14662.029939827646 Relaxation Volume: 8.110397305048537 Relaxed Cell Vector: [24.47548744205082, 1.7094418825619805e-05, 24.47548647501014, 1.1576056373780844e-05, 9.442877844700867e-06, 24.475485919589484] Unrelaxed Cell Vector: [24.480000525712967, 0.0, 24.480000525712967, 0.0, 0.0, 24.480000525712967] Relaxed Cell: [[2.44754874e+01 0.00000000e+00 0.00000000e+00] [1.70944188e-05 2.44754865e+01 0.00000000e+00] [1.15760564e-05 9.44287784e-06 2.44754859e+01]] Unrelaxed Cell: [[24.48000053 0. 0. ] [ 0. 24.48000053 0. ] [ 0. 0. 24.48000053]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.145095382207387, 1.1450953822056817, 1.1450953822036354] Formation Energy By Size: [1.0411150793654542, 1.0418594202790246, 1.0421682007659] Relaxation Volume By Size: [8.118832231844863, 8.113941475232423, 8.110397305048537] [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: [1.14509538 1.14509538] Fitting Results: (array([1.14509538e+00, 2.23622344e-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: [1.04111508 1.04185942] Fitting Results: (array([ 1.04264037, -0.09761848]), 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: [8.11883223 8.11394148] Fitting Results: (array([8.10881019, 0.6414107 ]), 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: [1.14509538 1.14509538] Fitting Results: (array([1.14509538e+00, 6.07190988e-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: [1.04185942 1.0421682 ] Fitting Results: (array([ 1.04259235, -0.09161619]), 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: [8.11394148 8.11039731] Fitting Results: (array([8.10552894, 1.05156698]), 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: [1.14509538 1.14509538 1.14509538] Fitting Results: (array([1.14509538e+00, 3.21155615e-10]), array([5.10264005e-25]), 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: [1.04111508 1.04185942 1.0421682 ] Fitting Results: (array([ 1.04261925, -0.09609211]), array([1.24970176e-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: [8.11883223 8.11394148 8.11039731] Fitting Results: (array([8.10736706, 0.7457126 ]), array([5.83540299e-07]), 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: [1.14509538 1.14509538 1.14509538] Fitting Results: (array([ 1.14509538e+00, 2.27060133e-09, -6.76779066e-09]), 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: [1.04111508 1.04185942 1.0421682 ] Fitting Results: (array([ 1.04255355, -0.06558389, -0.10591382]), 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: [8.11883223 8.11394148 8.11039731] Fitting Results: (array([ 8.10287786, 2.83043919, -7.23743834]), 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: [1.14509538 1.14509538 1.14509538] Fitting Results: (array([ 1.14509538e+00, 1.35008362e-09, -1.30821812e-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: [1.04111508 1.04185942 1.0421682 ] Fitting Results: (array([ 1.04256485, -0.07998971, -0.20473207]), 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: [8.11883223 8.11394148 8.11039731] Fitting Results: (array([ 8.10364994, 1.84604257, -13.9900131 ]), 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: [1.14509538 1.14509538 1.14509538] Fitting Results: (array([ 1.14509538e+00, 1.04770957e-09, -3.48820128e-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: [1.04111508 1.04185942 1.0421682 ] Fitting Results: (array([ 1.04257213, -0.08472177, -0.54589267]), 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: [8.11883223 8.11394148 8.11039731] Fitting Results: (array([ 8.10414736, 1.52268543, -37.30263379]), 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: [[1.145095382203892, 1.1450953822008243], [1.1450953822025431], [1.145095382198346], [1.145095382199068], [1.1450953821995322]] Formation Energy Fits By Size: [[1.0426403681227698, 1.0425923497863339], [1.042619249129484], [1.0425535535145105], [1.042564852194058], [1.0425721315394125]] Relaxation Volume Fits By Size: [[8.108810189606253, 8.105528939411334], [8.107367059627572], [8.102877863094902], [8.103649938872996], [8.104147360381885]] [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" 1.1450953822008243 "source-unit" "eV" "source-std-uncert-value" 1.956352161869306e-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" 4.080000087618828 "source-unit" "angstrom" } "host-b" { "source-value" 4.080000087618828 "source-unit" "angstrom" } "host-c" { "source-value" 4.080000087618828 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.8100000023884677 "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" 4.080000087618828 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080000087618828 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080000087618828 "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" [ "Au" ] } } { "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" 1.0425923497863339 "source-unit" "eV" "source-std-uncert-value" 4.344976508010446e-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" 4.080000087618828 "source-unit" "angstrom" } "host-b" { "source-value" 4.080000087618828 "source-unit" "angstrom" } "host-c" { "source-value" 4.080000087618828 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.8100000023884677 "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" 4.080000087618828 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080000087618828 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080000087618828 "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" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 8.105528939411334 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004210424469891463 } "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" 4.080000087618828 "source-unit" "angstrom" } "host-b" { "source-value" 4.080000087618828 "source-unit" "angstrom" } "host-c" { "source-value" 4.080000087618828 "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" [ "Au" ] } } ]