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 EAM_Dynamo_Olsson_2010_Au__MO_228280943430_000 [4.080000007152559] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.32000003 0. 0. ] [ 0. 16.32000003 0. ] [ 0. 0. 16.32000003]] Unrelaxed Cell Vector: [16.320000028610234, 0.0, 16.320000028610234, 0.0, 0.0, 16.320000028610234] Unrelaxed Cell Energy: -975.3599999987085 Energy of Unrelaxed Cell With Vacancy: -975.3599999987085 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:06 -970.522380* 0.1648 FIRE: 1 13:31:06 -970.526418* 0.1585 FIRE: 2 13:31:06 -970.533888* 0.1461 FIRE: 3 13:31:07 -970.543673* 0.1279 FIRE: 4 13:31:07 -970.554323* 0.1045 FIRE: 5 13:31:07 -970.564289* 0.0767 FIRE: 6 13:31:07 -970.572198* 0.0456 FIRE: 7 13:31:07 -970.577148* 0.0246 FIRE: 8 13:31:07 -970.579040* 0.0358 FIRE: 9 13:31:07 -970.579129* 0.0352 FIRE: 10 13:31:07 -970.579302* 0.0340 FIRE: 11 13:31:07 -970.579547* 0.0321 FIRE: 12 13:31:07 -970.579850* 0.0298 FIRE: 13 13:31:08 -970.580193* 0.0269 FIRE: 14 13:31:08 -970.580556* 0.0236 FIRE: 15 13:31:08 -970.580918* 0.0199 FIRE: 16 13:31:08 -970.581294* 0.0156 FIRE: 17 13:31:08 -970.581655* 0.0106 FIRE: 18 13:31:08 -970.581963* 0.0060 FIRE: 19 13:31:08 -970.582181* 0.0064 FIRE: 20 13:31:08 -970.582291* 0.0099 FIRE: 21 13:31:08 -970.582309* 0.0123 FIRE: 22 13:31:08 -970.582317* 0.0122 FIRE: 23 13:31:08 -970.582332* 0.0118 FIRE: 24 13:31:08 -970.582353* 0.0114 FIRE: 25 13:31:08 -970.582380* 0.0108 FIRE: 26 13:31:08 -970.582410* 0.0100 FIRE: 27 13:31:08 -970.582442* 0.0091 FIRE: 28 13:31:08 -970.582474* 0.0081 FIRE: 29 13:31:08 -970.582508* 0.0069 FIRE: 30 13:31:08 -970.582541* 0.0054 FIRE: 31 13:31:08 -970.582568* 0.0037 FIRE: 32 13:31:08 -970.582586* 0.0018 FIRE: 33 13:31:08 -970.582592* 0.0026 FIRE: 34 13:31:08 -970.582592* 0.0026 FIRE: 35 13:31:08 -970.582593* 0.0025 FIRE: 36 13:31:08 -970.582594* 0.0025 FIRE: 37 13:31:08 -970.582594* 0.0024 FIRE: 38 13:31:08 -970.582596* 0.0023 FIRE: 39 13:31:08 -970.582597* 0.0022 FIRE: 40 13:31:08 -970.582598* 0.0020 FIRE: 41 13:31:08 -970.582600* 0.0018 FIRE: 42 13:31:08 -970.582602* 0.0016 FIRE: 43 13:31:08 -970.582604* 0.0014 FIRE: 44 13:31:08 -970.582606* 0.0011 FIRE: 45 13:31:08 -970.582608* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.962729 Iterations: 352 Function evaluations: 652 Current VFE: 0.9627293444832503 Energy of Supercell: -975.3599999987085 Unrelaxed Cell Volume: 4346.7079908603555 Current Relaxed Cell Volume: 4340.691979345663 Current Relaxation Volume: 6.016011514692764 Current Cell: [[1.63124670e+01 0.00000000e+00 0.00000000e+00] [3.45369462e-05 1.63124675e+01 0.00000000e+00] [3.02938704e-05 2.77962351e-05 1.63124676e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:21 -970.587271* 0.0035 FIRE: 1 13:31:21 -970.587272* 0.0033 FIRE: 2 13:31:21 -970.587276* 0.0030 FIRE: 3 13:31:21 -970.587280* 0.0025 FIRE: 4 13:31:21 -970.587285* 0.0020 FIRE: 5 13:31:21 -970.587290* 0.0014 FIRE: 6 13:31:21 -970.587294* 0.0008 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.962706 Iterations: 345 Function evaluations: 618 Current VFE: 0.9627061520408233 Energy of Supercell: -975.3599999987085 Unrelaxed Cell Volume: 4346.7079908603555 Current Relaxed Cell Volume: 4340.67713327828 Current Relaxation Volume: 6.030857582075441 Current Cell: [[ 1.63124482e+01 0.00000000e+00 0.00000000e+00] [ 1.03652703e-06 1.63124493e+01 0.00000000e+00] [-6.77613073e-06 1.56591313e-05 1.63124488e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:44 -970.587294* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.962706 Iterations: 167 Function evaluations: 359 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:55 -970.587294* 0.0008 FIRE: 1 13:31:55 -970.587294* 0.0007 FIRE: 2 13:31:55 -970.587295* 0.0007 FIRE: 3 13:31:55 -970.587296* 0.0006 FIRE: 4 13:31:55 -970.587297* 0.0006 FIRE: 5 13:31:55 -970.587298* 0.0005 FIRE: 6 13:31:55 -970.587299* 0.0004 FIRE: 7 13:31:56 -970.587300* 0.0003 FIRE: 8 13:31:56 -970.587301* 0.0003 FIRE: 9 13:31:56 -970.587302* 0.0002 FIRE: 10 13:31:56 -970.587302* 0.0001 FIRE: 11 13:31:56 -970.587302* 0.0001 FIRE: 12 13:31:56 -970.587302* 0.0001 FIRE: 13 13:31:56 -970.587302* 0.0001 FIRE: 14 13:31:56 -970.587302* 0.0001 FIRE: 15 13:31:56 -970.587302* 0.0001 FIRE: 16 13:31:56 -970.587302* 0.0001 FIRE: 17 13:31:56 -970.587302* 0.0001 FIRE: 18 13:31:56 -970.587302* 0.0001 FIRE: 19 13:31:56 -970.587302* 0.0000 FIRE: 20 13:31:56 -970.587302* 0.0000 Optimization terminated successfully. Current function value: 0.962698 Iterations: 180 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.9626975228263746 Vacancy Formation Energy (unrelaxed): 1.0276202229764522 Unrelaxed Cell Volume: 4346.7079908603555 Relaxed Cell Volume: 4340.67713327828 Relaxation Volume: 6.030857582075441 Relaxed Cell Vector: [16.312437785772342, 1.065657133088831e-06, 16.31243890959615, -6.793138005708938e-06, 1.558504823942427e-05, 16.312439216512445] Unrelaxed Cell Vector: [16.320000028610234, 0.0, 16.320000028610234, 0.0, 0.0, 16.320000028610234] Relaxed Cell: [[ 1.63124378e+01 0.00000000e+00 0.00000000e+00] [ 1.06565713e-06 1.63124389e+01 0.00000000e+00] [-6.79313801e-06 1.55850482e-05 1.63124392e+01]] Unrelaxed Cell: [[16.32000003 0. 0. ] [ 0. 16.32000003 0. ] [ 0. 0. 16.32000003]] Supercell Size: 5 Unrelaxed Cell: [[20.40000004 0. 0. ] [ 0. 20.40000004 0. ] [ 0. 0. 20.40000004]] Unrelaxed Cell Vector: [20.400000035762794, 0.0, 20.400000035762794, 0.0, 0.0, 20.400000035762794] Unrelaxed Cell Energy: -1904.9999999973115 Energy of Unrelaxed Cell With Vacancy: -1904.9999999973115 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:08 -1900.162380* 0.1648 FIRE: 1 13:32:08 -1900.166418* 0.1585 FIRE: 2 13:32:08 -1900.173888* 0.1461 FIRE: 3 13:32:08 -1900.183675* 0.1279 FIRE: 4 13:32:08 -1900.194329* 0.1045 FIRE: 5 13:32:08 -1900.204309* 0.0767 FIRE: 6 13:32:08 -1900.212256* 0.0456 FIRE: 7 13:32:08 -1900.217290* 0.0248 FIRE: 8 13:32:08 -1900.219377* 0.0355 FIRE: 9 13:32:08 -1900.219476* 0.0349 FIRE: 10 13:32:08 -1900.219669* 0.0336 FIRE: 11 13:32:08 -1900.219944* 0.0318 FIRE: 12 13:32:08 -1900.220287* 0.0294 FIRE: 13 13:32:08 -1900.220679* 0.0265 FIRE: 14 13:32:08 -1900.221099* 0.0231 FIRE: 15 13:32:08 -1900.221527* 0.0194 FIRE: 16 13:32:08 -1900.221986* 0.0151 FIRE: 17 13:32:08 -1900.222449* 0.0101 FIRE: 18 13:32:08 -1900.222881* 0.0070 FIRE: 19 13:32:08 -1900.223249* 0.0067 FIRE: 20 13:32:09 -1900.223534* 0.0104 FIRE: 21 13:32:09 -1900.223744* 0.0130 FIRE: 22 13:32:09 -1900.223905* 0.0140 FIRE: 23 13:32:09 -1900.224042* 0.0130 FIRE: 24 13:32:09 -1900.224144* 0.0095 FIRE: 25 13:32:09 -1900.224155* 0.0050 FIRE: 26 13:32:09 -1900.224165* 0.0049 FIRE: 27 13:32:09 -1900.224185* 0.0047 FIRE: 28 13:32:09 -1900.224211* 0.0044 FIRE: 29 13:32:09 -1900.224243* 0.0040 FIRE: 30 13:32:09 -1900.224278* 0.0035 FIRE: 31 13:32:09 -1900.224312* 0.0030 FIRE: 32 13:32:09 -1900.224345* 0.0024 FIRE: 33 13:32:09 -1900.224375* 0.0018 FIRE: 34 13:32:09 -1900.224401* 0.0015 FIRE: 35 13:32:09 -1900.224420* 0.0022 FIRE: 36 13:32:09 -1900.224430* 0.0027 FIRE: 37 13:32:09 -1900.224433* 0.0028 FIRE: 38 13:32:09 -1900.224434* 0.0028 FIRE: 39 13:32:09 -1900.224436* 0.0027 FIRE: 40 13:32:09 -1900.224438* 0.0025 FIRE: 41 13:32:10 -1900.224440* 0.0023 FIRE: 42 13:32:10 -1900.224443* 0.0021 FIRE: 43 13:32:10 -1900.224446* 0.0018 FIRE: 44 13:32:10 -1900.224449* 0.0015 FIRE: 45 13:32:10 -1900.224452* 0.0012 FIRE: 46 13:32:10 -1900.224455* 0.0008 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.963139 Iterations: 253 Function evaluations: 500 Current VFE: 0.9631392241119556 Energy of Supercell: -1904.9999999973115 Unrelaxed Cell Volume: 8489.664044649124 Current Relaxed Cell Volume: 8483.633234484167 Current Relaxation Volume: 6.0308101649570744 Current Cell: [[2.03951680e+01 0.00000000e+00 0.00000000e+00] [3.36849455e-05 2.03951665e+01 0.00000000e+00] [5.94103448e-05 3.51634518e-05 2.03951706e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:26 -1900.226861* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.963139 Iterations: 260 Function evaluations: 489 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:36 -1900.226861* 0.0008 FIRE: 1 13:32:36 -1900.226861* 0.0008 FIRE: 2 13:32:36 -1900.226862* 0.0007 FIRE: 3 13:32:36 -1900.226862* 0.0006 FIRE: 4 13:32:36 -1900.226863* 0.0005 FIRE: 5 13:32:36 -1900.226863* 0.0004 FIRE: 6 13:32:36 -1900.226864* 0.0002 FIRE: 7 13:32:36 -1900.226864* 0.0002 FIRE: 8 13:32:36 -1900.226864* 0.0002 FIRE: 9 13:32:36 -1900.226864* 0.0003 FIRE: 10 13:32:36 -1900.226864* 0.0003 FIRE: 11 13:32:36 -1900.226864* 0.0003 FIRE: 12 13:32:36 -1900.226864* 0.0003 FIRE: 13 13:32:36 -1900.226864* 0.0002 FIRE: 14 13:32:36 -1900.226864* 0.0002 FIRE: 15 13:32:36 -1900.226864* 0.0002 FIRE: 16 13:32:36 -1900.226864* 0.0001 FIRE: 17 13:32:36 -1900.226864* 0.0001 FIRE: 18 13:32:36 -1900.226864* 0.0000 FIRE: 19 13:32:36 -1900.226864* 0.0001 FIRE: 20 13:32:36 -1900.226864* 0.0001 Optimization terminated successfully. Current function value: 0.963136 Iterations: 313 Function evaluations: 626 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9631356736313137 Vacancy Formation Energy (unrelaxed): 1.0276202229686078 Unrelaxed Cell Volume: 8489.664044649124 Relaxed Cell Volume: 8483.633234484167 Relaxation Volume: 6.0308101649570744 Relaxed Cell Vector: [20.395169520518976, 4.495796112370365e-05, 20.39516343218538, 4.9165133207723665e-06, 8.404726315124604e-06, 20.395163000299917] Unrelaxed Cell Vector: [20.400000035762794, 0.0, 20.400000035762794, 0.0, 0.0, 20.400000035762794] Relaxed Cell: [[2.03951695e+01 0.00000000e+00 0.00000000e+00] [4.49579611e-05 2.03951634e+01 0.00000000e+00] [4.91651332e-06 8.40472632e-06 2.03951630e+01]] Unrelaxed Cell: [[20.40000004 0. 0. ] [ 0. 20.40000004 0. ] [ 0. 0. 20.40000004]] Supercell Size: 6 Unrelaxed Cell: [[24.48000004 0. 0. ] [ 0. 24.48000004 0. ] [ 0. 0. 24.48000004]] Unrelaxed Cell Vector: [24.48000004291535, 0.0, 24.48000004291535, 0.0, 0.0, 24.48000004291535] Unrelaxed Cell Energy: -3291.83999999297 Energy of Unrelaxed Cell With Vacancy: -3291.83999999297 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:44 -3287.002380* 0.1648 FIRE: 1 13:32:44 -3287.006418* 0.1585 FIRE: 2 13:32:44 -3287.013888* 0.1461 FIRE: 3 13:32:44 -3287.023675* 0.1279 FIRE: 4 13:32:44 -3287.034329* 0.1045 FIRE: 5 13:32:44 -3287.044310* 0.0767 FIRE: 6 13:32:44 -3287.052258* 0.0456 FIRE: 7 13:32:44 -3287.057297* 0.0248 FIRE: 8 13:32:44 -3287.059402* 0.0355 FIRE: 9 13:32:44 -3287.058734* 0.0491 FIRE: 10 13:32:44 -3287.058931* 0.0481 FIRE: 11 13:32:44 -3287.059309* 0.0460 FIRE: 12 13:32:44 -3287.059840* 0.0429 FIRE: 13 13:32:44 -3287.060483* 0.0389 FIRE: 14 13:32:44 -3287.061191* 0.0341 FIRE: 15 13:32:44 -3287.061913* 0.0287 FIRE: 16 13:32:44 -3287.062598* 0.0226 FIRE: 17 13:32:44 -3287.063257* 0.0155 FIRE: 18 13:32:44 -3287.063815* 0.0073 FIRE: 19 13:32:44 -3287.064189* 0.0039 FIRE: 20 13:32:44 -3287.064337* 0.0101 FIRE: 21 13:32:44 -3287.064344* 0.0100 FIRE: 22 13:32:44 -3287.064359* 0.0098 FIRE: 23 13:32:44 -3287.064380* 0.0095 FIRE: 24 13:32:44 -3287.064408* 0.0091 FIRE: 25 13:32:44 -3287.064441* 0.0086 FIRE: 26 13:32:44 -3287.064479* 0.0080 FIRE: 27 13:32:44 -3287.064520* 0.0074 FIRE: 28 13:32:44 -3287.064568* 0.0065 FIRE: 29 13:32:44 -3287.064623* 0.0056 FIRE: 30 13:32:44 -3287.064683* 0.0045 FIRE: 31 13:32:44 -3287.064748* 0.0032 FIRE: 32 13:32:44 -3287.064815* 0.0030 FIRE: 33 13:32:44 -3287.064883* 0.0031 FIRE: 34 13:32:44 -3287.064951* 0.0032 FIRE: 35 13:32:44 -3287.065020* 0.0038 FIRE: 36 13:32:44 -3287.065091* 0.0041 FIRE: 37 13:32:44 -3287.065161* 0.0036 FIRE: 38 13:32:44 -3287.065224* 0.0024 FIRE: 39 13:32:44 -3287.065262* 0.0010 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.963344 Iterations: 263 Function evaluations: 516 Current VFE: 0.9633435210439529 Energy of Supercell: -3291.83999999297 Unrelaxed Cell Volume: 14670.139469153697 Current Relaxed Cell Volume: 14664.108012609058 Current Relaxation Volume: 6.031456544638786 Current Cell: [[2.44766453e+01 0.00000000e+00 0.00000000e+00] [7.00796351e-05 2.44766425e+01 0.00000000e+00] [7.52082017e-05 4.41886528e-05 2.44766462e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:49 -3287.066656* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.963343 Iterations: 283 Function evaluations: 531 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:54 -3287.066657* 0.0008 FIRE: 1 13:32:54 -3287.066657* 0.0008 FIRE: 2 13:32:54 -3287.066659* 0.0007 FIRE: 3 13:32:54 -3287.066660* 0.0006 FIRE: 4 13:32:54 -3287.066662* 0.0005 FIRE: 5 13:32:54 -3287.066664* 0.0004 FIRE: 6 13:32:54 -3287.066666* 0.0004 FIRE: 7 13:32:54 -3287.066668* 0.0003 FIRE: 8 13:32:54 -3287.066669* 0.0003 FIRE: 9 13:32:54 -3287.066671* 0.0003 FIRE: 10 13:32:54 -3287.066673* 0.0003 FIRE: 11 13:32:54 -3287.066674* 0.0004 FIRE: 12 13:32:54 -3287.066676* 0.0003 FIRE: 13 13:32:54 -3287.066676* 0.0002 FIRE: 14 13:32:54 -3287.066676* 0.0002 FIRE: 15 13:32:54 -3287.066676* 0.0002 FIRE: 16 13:32:54 -3287.066676* 0.0002 FIRE: 17 13:32:54 -3287.066677* 0.0002 FIRE: 18 13:32:54 -3287.066677* 0.0001 FIRE: 19 13:32:54 -3287.066677* 0.0001 FIRE: 20 13:32:54 -3287.066677* 0.0001 Optimization terminated successfully. Current function value: 0.963323 Iterations: 280 Function evaluations: 576 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9633232449409661 Vacancy Formation Energy (unrelaxed): 1.02762022296929 Unrelaxed Cell Volume: 14670.139469153697 Relaxed Cell Volume: 14664.108012609058 Relaxation Volume: 6.031456544638786 Relaxed Cell Vector: [24.4766447763954, -1.0007223291671283e-06, 24.476641922308918, -2.2101935570592842e-07, -1.2183983720375512e-06, 24.476643505117316] Unrelaxed Cell Vector: [24.48000004291535, 0.0, 24.48000004291535, 0.0, 0.0, 24.48000004291535] Relaxed Cell: [[ 2.44766448e+01 0.00000000e+00 0.00000000e+00] [-1.00072233e-06 2.44766419e+01 0.00000000e+00] [-2.21019356e-07 -1.21839837e-06 2.44766435e+01]] Unrelaxed Cell: [[24.48000004 0. 0. ] [ 0. 24.48000004 0. ] [ 0. 0. 24.48000004]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0276202229764522, 1.0276202229686078, 1.02762022296929] Formation Energy By Size: [0.9626975228263746, 0.9631356736313137, 0.9633232449409661] Relaxation Volume By Size: [6.030857582075441, 6.0308101649570744, 6.031456544638786] [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: [1.02762022 1.02762022] Fitting Results: (array([1.02762022e+00, 1.02878635e-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: [0.96269752 0.96313567] Fitting Results: (array([ 0.96359537, -0.0574624 ]), 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: [6.03085758 6.03081016] Fitting Results: (array([6.03076042, 0.00621864]), 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: [1.02762022 1.02762022] Fitting Results: (array([ 1.02762022e+00, -2.02459108e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.96313567 0.96332324] Fitting Results: (array([ 0.9635809 , -0.05565303]), 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: [6.03081016 6.03145654] Fitting Results: (array([ 6.03234443, -0.19178298]), 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: [1.02762022 1.02762022 1.02762022] Fitting Results: (array([1.02762022e+00, 7.15660328e-10]), array([5.25741326e-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: [0.96269752 0.96313567 0.96332324] Fitting Results: (array([ 0.96358901, -0.05700228]), array([1.13560989e-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: [6.03085758 6.03081016 6.03145654] Fitting Results: (array([ 6.03145708, -0.04413277]), array([1.3599083e-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: [1.02762022 1.02762022 1.02762022] Fitting Results: (array([ 1.02762022e+00, -5.54182351e-09, 2.17237856e-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: [0.96269752 0.96313567 0.96332324] Fitting Results: (array([ 0.9635692 , -0.04780566, -0.03192744]), 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: [6.03085758 6.03081016 6.03145654] Fitting Results: (array([ 6.03362423, -1.05052781, 3.49385006]), 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: [1.02762022 1.02762022 1.02762022] Fitting Results: (array([ 1.02762022e+00, -2.58707349e-09, 4.19922120e-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: [0.96269752 0.96313567 0.96332324] Fitting Results: (array([ 0.96357261, -0.05214825, -0.06171593]), 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: [6.03085758 6.03081016 6.03145654] Fitting Results: (array([ 6.03325151, -0.57531352, 6.75363378]), 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: [1.02762022 1.02762022 1.02762022] Fitting Results: (array([ 1.02762022e+00, -1.61648958e-09, 1.11967022e-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: [0.96269752 0.96313567 0.96332324] Fitting Results: (array([ 0.9635748 , -0.05357472, -0.16455787]), 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: [6.03085758 6.03081016 6.03145654] Fitting Results: (array([ 6.03301138, -0.4192139 , 18.00772637]), 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: [[1.0276202229603768, 1.0276202229702271], [1.0276202229647093], [1.0276202229781848], [1.0276202229758673], [1.0276202229743736]] Formation Energy Fits By Size: [[0.9635953728364952, 0.9635808978388403], [0.9635890065730849], [0.9635692028076223], [0.9635726087640151], [0.963574803102985]] Relaxation Volume Fits By Size: [[6.030760415849276, 6.032344428816963], [6.031457082200359], [6.033624227373635], [6.0332515102774416], [6.033011381645457]] [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" 1.0276202229702271 "source-unit" "eV" "source-std-uncert-value" 2.027610298682859e-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" 4.080000007152559 "source-unit" "angstrom" } "host-b" { "source-value" 4.080000007152559 "source-unit" "angstrom" } "host-c" { "source-value" 4.080000007152559 "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" 3.809999999994808 "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" 4.080000007152559 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080000007152559 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080000007152559 "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" 0.9635808978388403 "source-unit" "eV" "source-std-uncert-value" 2.340713796094175e-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" 4.080000007152559 "source-unit" "angstrom" } "host-b" { "source-value" 4.080000007152559 "source-unit" "angstrom" } "host-c" { "source-value" 4.080000007152559 "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" 3.809999999994808 "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" 4.080000007152559 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080000007152559 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080000007152559 "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" 6.032344428816963 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0026530852125082587 } "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" 4.080000007152559 "source-unit" "angstrom" } "host-b" { "source-value" 4.080000007152559 "source-unit" "angstrom" } "host-c" { "source-value" 4.080000007152559 "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" ] } } ]