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: Ni fcc EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003 [3.5240105092525478] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.09604204 0. 0. ] [ 0. 14.09604204 0. ] [ 0. 0. 14.09604204]] Unrelaxed Cell Vector: [14.096042037010191, 0.0, 14.096042037010191, 0.0, 0.0, 14.096042037010191] Unrelaxed Cell Energy: -1159.1409719175379 Energy of Unrelaxed Cell With Vacancy: -1159.1409719175379 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:50 -1152.856517* 0.3940 FIRE: 1 14:02:50 -1152.875706* 0.3471 FIRE: 2 14:02:50 -1152.904798* 0.2592 FIRE: 3 14:02:50 -1152.930293* 0.1418 FIRE: 4 14:02:50 -1152.941997* 0.0743 FIRE: 5 14:02:50 -1152.939914* 0.1003 FIRE: 6 14:02:50 -1152.940702* 0.0960 FIRE: 7 14:02:50 -1152.942156* 0.0877 FIRE: 8 14:02:50 -1152.944054* 0.0755 FIRE: 9 14:02:50 -1152.946106* 0.0601 FIRE: 10 14:02:50 -1152.948010* 0.0421 FIRE: 11 14:02:50 -1152.949498* 0.0258 FIRE: 12 14:02:50 -1152.950395* 0.0139 FIRE: 13 14:02:50 -1152.950682* 0.0196 FIRE: 14 14:02:50 -1152.950696* 0.0194 FIRE: 15 14:02:50 -1152.950722* 0.0190 FIRE: 16 14:02:50 -1152.950760* 0.0185 FIRE: 17 14:02:50 -1152.950809* 0.0178 FIRE: 18 14:02:50 -1152.950868* 0.0169 FIRE: 19 14:02:50 -1152.950933* 0.0159 FIRE: 20 14:02:50 -1152.951003* 0.0147 FIRE: 21 14:02:50 -1152.951085* 0.0133 FIRE: 22 14:02:50 -1152.951176* 0.0116 FIRE: 23 14:02:50 -1152.951274* 0.0097 FIRE: 24 14:02:50 -1152.951377* 0.0075 FIRE: 25 14:02:50 -1152.951478* 0.0077 FIRE: 26 14:02:50 -1152.951577* 0.0083 FIRE: 27 14:02:50 -1152.951672* 0.0084 FIRE: 28 14:02:50 -1152.951765* 0.0083 FIRE: 29 14:02:50 -1152.951856* 0.0076 FIRE: 30 14:02:50 -1152.951940* 0.0058 FIRE: 31 14:02:50 -1152.952001* 0.0029 FIRE: 32 14:02:50 -1152.952013* 0.0021 FIRE: 33 14:02:50 -1152.952013* 0.0021 FIRE: 34 14:02:50 -1152.952015* 0.0020 FIRE: 35 14:02:50 -1152.952017* 0.0019 FIRE: 36 14:02:50 -1152.952019* 0.0018 FIRE: 37 14:02:50 -1152.952022* 0.0017 FIRE: 38 14:02:50 -1152.952025* 0.0016 FIRE: 39 14:02:50 -1152.952028* 0.0014 FIRE: 40 14:02:50 -1152.952031* 0.0012 FIRE: 41 14:02:50 -1152.952034* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.660402 Iterations: 394 Function evaluations: 702 Current VFE: 1.66040164650326 Energy of Supercell: -1159.1409719175379 Unrelaxed Cell Volume: 2800.861014721409 Current Relaxed Cell Volume: 2799.0926028972185 Current Relaxation Volume: 1.7684118241904798 Current Cell: [[ 1.40930745e+01 0.00000000e+00 0.00000000e+00] [-2.65343993e-07 1.40930752e+01 0.00000000e+00] [-5.06516427e-07 1.59500503e-07 1.40930745e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:53 -1152.952676* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.660402 Iterations: 113 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:54 -1152.952676* 0.0010 FIRE: 1 14:02:54 -1152.952677* 0.0009 FIRE: 2 14:02:54 -1152.952678* 0.0008 FIRE: 3 14:02:54 -1152.952679* 0.0006 FIRE: 4 14:02:54 -1152.952681* 0.0005 FIRE: 5 14:02:54 -1152.952682* 0.0004 FIRE: 6 14:02:54 -1152.952682* 0.0004 FIRE: 7 14:02:54 -1152.952682* 0.0003 FIRE: 8 14:02:54 -1152.952682* 0.0003 FIRE: 9 14:02:54 -1152.952682* 0.0003 FIRE: 10 14:02:54 -1152.952682* 0.0002 FIRE: 11 14:02:54 -1152.952682* 0.0002 FIRE: 12 14:02:54 -1152.952682* 0.0002 FIRE: 13 14:02:54 -1152.952682* 0.0002 FIRE: 14 14:02:54 -1152.952682* 0.0001 FIRE: 15 14:02:54 -1152.952682* 0.0001 FIRE: 16 14:02:54 -1152.952682* 0.0001 FIRE: 17 14:02:54 -1152.952682* 0.0001 FIRE: 18 14:02:54 -1152.952682* 0.0001 FIRE: 19 14:02:54 -1152.952682* 0.0001 FIRE: 20 14:02:54 -1152.952682* 0.0001 Optimization terminated successfully. Current function value: 1.660395 Iterations: 155 Function evaluations: 396 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.6603950494895798 Vacancy Formation Energy (unrelaxed): 1.7565608986876668 Unrelaxed Cell Volume: 2800.861014721409 Relaxed Cell Volume: 2799.0926028972185 Relaxation Volume: 1.7684118241904798 Relaxed Cell Vector: [14.093076014354708, -2.7239566997986454e-07, 14.093076133115826, -4.964761389141161e-07, 1.623562898398326e-07, 14.093076052355734] Unrelaxed Cell Vector: [14.096042037010191, 0.0, 14.096042037010191, 0.0, 0.0, 14.096042037010191] Relaxed Cell: [[ 1.40930760e+01 0.00000000e+00 0.00000000e+00] [-2.72395670e-07 1.40930761e+01 0.00000000e+00] [-4.96476139e-07 1.62356290e-07 1.40930761e+01]] Unrelaxed Cell: [[14.09604204 0. 0. ] [ 0. 14.09604204 0. ] [ 0. 0. 14.09604204]] Supercell Size: 5 Unrelaxed Cell: [[17.62005255 0. 0. ] [ 0. 17.62005255 0. ] [ 0. 0. 17.62005255]] Unrelaxed Cell Vector: [17.620052546262738, 0.0, 17.620052546262738, 0.0, 0.0, 17.620052546262738] Unrelaxed Cell Energy: -2263.9472107762863 Energy of Unrelaxed Cell With Vacancy: -2263.9472107762863 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:56 -2257.662755* 0.3940 FIRE: 1 14:02:56 -2257.681945* 0.3471 FIRE: 2 14:02:56 -2257.711037* 0.2592 FIRE: 3 14:02:56 -2257.736532* 0.1418 FIRE: 4 14:02:56 -2257.748237* 0.0743 FIRE: 5 14:02:56 -2257.746153* 0.1003 FIRE: 6 14:02:56 -2257.746941* 0.0960 FIRE: 7 14:02:56 -2257.748396* 0.0877 FIRE: 8 14:02:56 -2257.750295* 0.0755 FIRE: 9 14:02:56 -2257.752349* 0.0601 FIRE: 10 14:02:56 -2257.754255* 0.0421 FIRE: 11 14:02:56 -2257.755745* 0.0258 FIRE: 12 14:02:56 -2257.756643* 0.0140 FIRE: 13 14:02:56 -2257.756930* 0.0196 FIRE: 14 14:02:56 -2257.756944* 0.0194 FIRE: 15 14:02:56 -2257.756970* 0.0190 FIRE: 16 14:02:56 -2257.757008* 0.0185 FIRE: 17 14:02:56 -2257.757057* 0.0178 FIRE: 18 14:02:56 -2257.757115* 0.0169 FIRE: 19 14:02:56 -2257.757181* 0.0159 FIRE: 20 14:02:56 -2257.757252* 0.0147 FIRE: 21 14:02:56 -2257.757334* 0.0133 FIRE: 22 14:02:56 -2257.757427* 0.0116 FIRE: 23 14:02:56 -2257.757528* 0.0097 FIRE: 24 14:02:56 -2257.757634* 0.0075 FIRE: 25 14:02:56 -2257.757743* 0.0077 FIRE: 26 14:02:56 -2257.757853* 0.0083 FIRE: 27 14:02:56 -2257.757964* 0.0086 FIRE: 28 14:02:56 -2257.758079* 0.0084 FIRE: 29 14:02:56 -2257.758198* 0.0078 FIRE: 30 14:02:56 -2257.758317* 0.0061 FIRE: 31 14:02:56 -2257.758419* 0.0033 FIRE: 32 14:02:56 -2257.758479* 0.0026 FIRE: 33 14:02:56 -2257.758482* 0.0041 FIRE: 34 14:02:56 -2257.758485* 0.0039 FIRE: 35 14:02:56 -2257.758489* 0.0037 FIRE: 36 14:02:56 -2257.758496* 0.0034 FIRE: 37 14:02:56 -2257.758504* 0.0030 FIRE: 38 14:02:56 -2257.758511* 0.0025 FIRE: 39 14:02:56 -2257.758519* 0.0020 FIRE: 40 14:02:56 -2257.758526* 0.0015 FIRE: 41 14:02:56 -2257.758532* 0.0013 FIRE: 42 14:02:56 -2257.758538* 0.0016 FIRE: 43 14:02:56 -2257.758543* 0.0017 FIRE: 44 14:02:56 -2257.758547* 0.0016 FIRE: 45 14:02:56 -2257.758552* 0.0012 FIRE: 46 14:02:56 -2257.758554* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.660434 Iterations: 432 Function evaluations: 783 Current VFE: 1.6604341726788334 Energy of Supercell: -2263.9472107762863 Unrelaxed Cell Volume: 5470.431669377746 Current Relaxed Cell Volume: 5468.664936919549 Current Relaxation Volume: 1.7667324581971116 Current Cell: [[1.76181555e+01 0.00000000e+00 0.00000000e+00] [5.61470974e-07 1.76181550e+01 0.00000000e+00] [6.07978071e-08 3.36091696e-07 1.76181560e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:02 -2257.758882* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.660434 Iterations: 133 Function evaluations: 304 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:04 -2257.758882* 0.0009 FIRE: 1 14:03:04 -2257.758883* 0.0008 FIRE: 2 14:03:04 -2257.758883* 0.0006 FIRE: 3 14:03:04 -2257.758884* 0.0004 FIRE: 4 14:03:04 -2257.758885* 0.0004 FIRE: 5 14:03:04 -2257.758885* 0.0005 FIRE: 6 14:03:04 -2257.758886* 0.0004 FIRE: 7 14:03:04 -2257.758886* 0.0002 FIRE: 8 14:03:04 -2257.758886* 0.0002 FIRE: 9 14:03:04 -2257.758886* 0.0003 FIRE: 10 14:03:04 -2257.758886* 0.0003 FIRE: 11 14:03:04 -2257.758886* 0.0002 FIRE: 12 14:03:04 -2257.758886* 0.0002 FIRE: 13 14:03:04 -2257.758886* 0.0002 FIRE: 14 14:03:04 -2257.758886* 0.0001 FIRE: 15 14:03:04 -2257.758886* 0.0001 FIRE: 16 14:03:04 -2257.758886* 0.0001 FIRE: 17 14:03:04 -2257.758887* 0.0001 FIRE: 18 14:03:04 -2257.758887* 0.0001 FIRE: 19 14:03:04 -2257.758887* 0.0001 FIRE: 20 14:03:04 -2257.758887* 0.0001 Optimization terminated successfully. Current function value: 1.660430 Iterations: 171 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.6604298041579568 Vacancy Formation Energy (unrelaxed): 1.756560898682892 Unrelaxed Cell Volume: 5470.431669377746 Relaxed Cell Volume: 5468.664936919549 Relaxation Volume: 1.7667324581971116 Relaxed Cell Vector: [17.618153940095418, 5.725190347427863e-07, 17.61815408748798, 6.089437910256682e-08, 3.372270016529948e-07, 17.618155241249838] Unrelaxed Cell Vector: [17.620052546262738, 0.0, 17.620052546262738, 0.0, 0.0, 17.620052546262738] Relaxed Cell: [[1.76181539e+01 0.00000000e+00 0.00000000e+00] [5.72519035e-07 1.76181541e+01 0.00000000e+00] [6.08943791e-08 3.37227002e-07 1.76181552e+01]] Unrelaxed Cell: [[17.62005255 0. 0. ] [ 0. 17.62005255 0. ] [ 0. 0. 17.62005255]] Supercell Size: 6 Unrelaxed Cell: [[21.14406306 0. 0. ] [ 0. 21.14406306 0. ] [ 0. 0. 21.14406306]] Unrelaxed Cell Vector: [21.144063055515286, 0.0, 21.144063055515286, 0.0, 0.0, 21.144063055515286] Unrelaxed Cell Energy: -3912.100780220958 Energy of Unrelaxed Cell With Vacancy: -3912.100780220958 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:08 -3905.816325* 0.3940 FIRE: 1 14:03:08 -3905.835514* 0.3471 FIRE: 2 14:03:08 -3905.864606* 0.2592 FIRE: 3 14:03:08 -3905.890101* 0.1418 FIRE: 4 14:03:08 -3905.901806* 0.0743 FIRE: 5 14:03:08 -3905.899722* 0.1003 FIRE: 6 14:03:08 -3905.900511* 0.0960 FIRE: 7 14:03:08 -3905.901966* 0.0877 FIRE: 8 14:03:08 -3905.903864* 0.0755 FIRE: 9 14:03:08 -3905.905918* 0.0601 FIRE: 10 14:03:08 -3905.907824* 0.0421 FIRE: 11 14:03:08 -3905.909314* 0.0258 FIRE: 12 14:03:08 -3905.910213* 0.0140 FIRE: 13 14:03:08 -3905.910500* 0.0196 FIRE: 14 14:03:08 -3905.910513* 0.0194 FIRE: 15 14:03:08 -3905.910539* 0.0190 FIRE: 16 14:03:08 -3905.910578* 0.0185 FIRE: 17 14:03:08 -3905.910627* 0.0178 FIRE: 18 14:03:08 -3905.910685* 0.0169 FIRE: 19 14:03:08 -3905.910751* 0.0159 FIRE: 20 14:03:08 -3905.910821* 0.0147 FIRE: 21 14:03:08 -3905.910904* 0.0133 FIRE: 22 14:03:08 -3905.910996* 0.0116 FIRE: 23 14:03:08 -3905.911097* 0.0097 FIRE: 24 14:03:08 -3905.911204* 0.0075 FIRE: 25 14:03:08 -3905.911313* 0.0077 FIRE: 26 14:03:08 -3905.911423* 0.0083 FIRE: 27 14:03:08 -3905.911534* 0.0086 FIRE: 28 14:03:08 -3905.911649* 0.0084 FIRE: 29 14:03:08 -3905.911769* 0.0078 FIRE: 30 14:03:08 -3905.911892* 0.0061 FIRE: 31 14:03:08 -3905.912001* 0.0034 FIRE: 32 14:03:08 -3905.912072* 0.0023 FIRE: 33 14:03:08 -3905.912093* 0.0040 FIRE: 34 14:03:08 -3905.912096* 0.0039 FIRE: 35 14:03:08 -3905.912101* 0.0036 FIRE: 36 14:03:08 -3905.912109* 0.0033 FIRE: 37 14:03:08 -3905.912118* 0.0029 FIRE: 38 14:03:08 -3905.912127* 0.0025 FIRE: 39 14:03:08 -3905.912137* 0.0019 FIRE: 40 14:03:08 -3905.912146* 0.0014 FIRE: 41 14:03:08 -3905.912156* 0.0013 FIRE: 42 14:03:08 -3905.912165* 0.0015 FIRE: 43 14:03:08 -3905.912175* 0.0017 FIRE: 44 14:03:08 -3905.912185* 0.0016 FIRE: 45 14:03:08 -3905.912195* 0.0013 FIRE: 46 14:03:08 -3905.912203* 0.0010 FIRE: 47 14:03:08 -3905.912208* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.660488 Iterations: 361 Function evaluations: 646 Current VFE: 1.6604881542893963 Energy of Supercell: -3912.100780220958 Unrelaxed Cell Volume: 9452.905924684754 Current Relaxed Cell Volume: 9451.141140553867 Current Relaxation Volume: 1.7647841308862553 Current Cell: [[ 2.11427478e+01 0.00000000e+00 0.00000000e+00] [-5.13697229e-07 2.11427470e+01 0.00000000e+00] [ 1.21882479e-07 4.81390611e-07 2.11427467e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:14 -3905.912398* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.660488 Iterations: 141 Function evaluations: 318 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:17 -3905.912398* 0.0009 FIRE: 1 14:03:17 -3905.912398* 0.0008 FIRE: 2 14:03:17 -3905.912400* 0.0008 FIRE: 3 14:03:17 -3905.912402* 0.0007 FIRE: 4 14:03:17 -3905.912404* 0.0006 FIRE: 5 14:03:17 -3905.912406* 0.0005 FIRE: 6 14:03:17 -3905.912408* 0.0003 FIRE: 7 14:03:17 -3905.912410* 0.0003 FIRE: 8 14:03:17 -3905.912411* 0.0003 FIRE: 9 14:03:17 -3905.912412* 0.0003 FIRE: 10 14:03:17 -3905.912413* 0.0004 FIRE: 11 14:03:17 -3905.912414* 0.0003 FIRE: 12 14:03:17 -3905.912414* 0.0002 FIRE: 13 14:03:17 -3905.912414* 0.0002 FIRE: 14 14:03:17 -3905.912414* 0.0002 FIRE: 15 14:03:17 -3905.912414* 0.0002 FIRE: 16 14:03:17 -3905.912414* 0.0001 FIRE: 17 14:03:18 -3905.912414* 0.0001 FIRE: 18 14:03:18 -3905.912414* 0.0001 FIRE: 19 14:03:18 -3905.912414* 0.0001 FIRE: 20 14:03:18 -3905.912414* 0.0001 Optimization terminated successfully. Current function value: 1.660471 Iterations: 174 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.660471352111017 Vacancy Formation Energy (unrelaxed): 1.756560898681073 Unrelaxed Cell Volume: 9452.905924684754 Relaxed Cell Volume: 9451.141140553867 Relaxation Volume: 1.7647841308862553 Relaxed Cell Vector: [21.14274579634923, -5.234030111834408e-07, 21.142744994821125, 1.2432365847477528e-07, 4.835602084453521e-07, 21.142745376554235] Unrelaxed Cell Vector: [21.144063055515286, 0.0, 21.144063055515286, 0.0, 0.0, 21.144063055515286] Relaxed Cell: [[ 2.11427458e+01 0.00000000e+00 0.00000000e+00] [-5.23403011e-07 2.11427450e+01 0.00000000e+00] [ 1.24323658e-07 4.83560208e-07 2.11427454e+01]] Unrelaxed Cell: [[21.14406306 0. 0. ] [ 0. 21.14406306 0. ] [ 0. 0. 21.14406306]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7565608986876668, 1.756560898682892, 1.756560898681073] Formation Energy By Size: [1.6603950494895798, 1.6604298041579568, 1.660471352111017] Relaxation Volume By Size: [1.7684118241904798, 1.7667324581971116, 1.7647841308862553] [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: [1.7565609 1.7565609] Fitting Results: (array([1.75656090e+00, 6.26224936e-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: [1.66039505 1.6604298 ] Fitting Results: (array([ 1.66046627, -0.00455799]), 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: [1.76841182 1.76673246] Fitting Results: (array([1.7649705 , 0.22024472]), 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: [1.7565609 1.7565609] Fitting Results: (array([1.75656090e+00, 5.39642504e-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: [1.6604298 1.66047135] Fitting Results: (array([ 1.66052842, -0.01232741]), 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: [1.76673246 1.76478413] Fitting Results: (array([1.76210786, 0.57807514]), 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: [1.7565609 1.7565609 1.7565609] Fitting Results: (array([1.75656090e+00, 6.04166435e-10]), array([2.59242817e-26]), 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: [1.66039505 1.6604298 1.66047135] Fitting Results: (array([ 1.6604936 , -0.00653374]), array([2.09387104e-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: [1.76841182 1.76673246 1.76478413] Fitting Results: (array([1.76371148, 0.31124026]), array([4.44146906e-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: [1.7565609 1.7565609 1.7565609] Fitting Results: (array([1.75656090e+00, 1.64759369e-10, 1.52546700e-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: [1.66039505 1.6604298 1.66047135] Fitting Results: (array([ 1.66057864, -0.04602388, 0.13709588]), 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: [1.76841182 1.76673246 1.76478413] Fitting Results: (array([ 1.75979499, 2.13000698, -6.31411911]), 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: [1.7565609 1.7565609 1.7565609] Fitting Results: (array([1.75656090e+00, 3.72245013e-10, 2.94873714e-09]), 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: [1.66039505 1.6604298 1.66047135] Fitting Results: (array([ 1.66056402, -0.02737685, 0.26500719]), 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: [1.76841182 1.76673246 1.76478413] Fitting Results: (array([ 1.76046857, 1.27119517, -12.20523131]), 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: [1.7565609 1.7565609 1.7565609] Fitting Results: (array([1.75656090e+00, 4.40400418e-10, 7.86244165e-09]), 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: [1.66039505 1.6604298 1.66047135] Fitting Results: (array([ 1.66055459, -0.02125162, 0.70660879]), 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: [1.76841182 1.76673246 1.76478413] Fitting Results: (array([ 1.76090253, 0.98909045, -32.54373465]), 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: [[1.7565608986778816, 1.7565608986785748], [1.7565608986781864], [1.7565608986791335], [1.7565608986789707], [1.756560898678865]] Formation Energy Fits By Size: [[1.660466268072319, 1.6605284234751112], [1.6604936047031085], [1.6605786417475656], [1.6605640166266145], [1.6605545941710227]] Relaxation Volume Fits By Size: [[1.7649705004335767, 1.7621078571076072], [1.7637114783668137], [1.7597949929634455], [1.7604685708505332], [1.7609025336019342]] [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" 1.7565608986785748 "source-unit" "eV" "source-std-uncert-value" 1.6802178379293774e-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" 3.5240105092525478 "source-unit" "angstrom" } "host-b" { "source-value" 3.5240105092525478 "source-unit" "angstrom" } "host-c" { "source-value" 3.5240105092525478 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.527894421552603 "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" 3.5240105092525478 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5240105092525478 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5240105092525478 "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" [ "Ni" ] } } { "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" 1.6605284234751112 "source-unit" "eV" "source-std-uncert-value" 5.29545851329027e-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" 3.5240105092525478 "source-unit" "angstrom" } "host-b" { "source-value" 3.5240105092525478 "source-unit" "angstrom" } "host-c" { "source-value" 3.5240105092525478 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.527894421552603 "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" 3.5240105092525478 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5240105092525478 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5240105092525478 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.7621078571076072 "source-unit" "angstrom^3" "source-std-uncert-value" 0.003317594749539309 } "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" 3.5240105092525478 "source-unit" "angstrom" } "host-b" { "source-value" 3.5240105092525478 "source-unit" "angstrom" } "host-c" { "source-value" 3.5240105092525478 "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" [ "Ni" ] } } ]