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: Pb fcc Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Pb__MO_958424213898_004 [4.939586490392685] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[19.75834596 0. 0. ] [ 0. 19.75834596 0. ] [ 0. 0. 19.75834596]] Unrelaxed Cell Vector: [19.75834596157074, 0.0, 19.75834596157074, 0.0, 0.0, 19.75834596157074] Unrelaxed Cell Energy: -516.3254865564504 Energy of Unrelaxed Cell With Vacancy: -516.3254865564504 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:08 -512.291694* 0.2429 FIRE: 1 13:40:08 -512.299457* 0.2301 FIRE: 2 13:40:08 -512.313304* 0.2055 FIRE: 3 13:40:08 -512.330301* 0.1703 FIRE: 4 13:40:08 -512.346998* 0.1267 FIRE: 5 13:40:08 -512.360318* 0.0777 FIRE: 6 13:40:08 -512.368406* 0.0417 FIRE: 7 13:40:08 -512.371330* 0.0447 FIRE: 8 13:40:08 -512.371516* 0.0441 FIRE: 9 13:40:08 -512.371876* 0.0430 FIRE: 10 13:40:08 -512.372390* 0.0413 FIRE: 11 13:40:08 -512.373027* 0.0391 FIRE: 12 13:40:08 -512.373751* 0.0364 FIRE: 13 13:40:08 -512.374522* 0.0332 FIRE: 14 13:40:08 -512.375301* 0.0297 FIRE: 15 13:40:08 -512.376126* 0.0255 FIRE: 16 13:40:08 -512.376948* 0.0206 FIRE: 17 13:40:08 -512.377707* 0.0150 FIRE: 18 13:40:08 -512.378354* 0.0157 FIRE: 19 13:40:08 -512.378881* 0.0198 FIRE: 20 13:40:08 -512.379330* 0.0221 FIRE: 21 13:40:08 -512.379769* 0.0220 FIRE: 22 13:40:08 -512.380233* 0.0189 FIRE: 23 13:40:08 -512.380660* 0.0124 FIRE: 24 13:40:08 -512.380873* 0.0067 FIRE: 25 13:40:08 -512.380886* 0.0066 FIRE: 26 13:40:08 -512.380911* 0.0063 FIRE: 27 13:40:08 -512.380946* 0.0060 FIRE: 28 13:40:08 -512.380988* 0.0055 FIRE: 29 13:40:08 -512.381036* 0.0049 FIRE: 30 13:40:08 -512.381084* 0.0042 FIRE: 31 13:40:08 -512.381132* 0.0036 FIRE: 32 13:40:08 -512.381179* 0.0030 FIRE: 33 13:40:08 -512.381223* 0.0022 FIRE: 34 13:40:08 -512.381259* 0.0024 FIRE: 35 13:40:08 -512.381286* 0.0027 FIRE: 36 13:40:08 -512.381301* 0.0025 FIRE: 37 13:40:08 -512.381307* 0.0021 FIRE: 38 13:40:09 -512.381308* 0.0021 FIRE: 39 13:40:09 -512.381310* 0.0020 FIRE: 40 13:40:09 -512.381313* 0.0019 FIRE: 41 13:40:09 -512.381316* 0.0018 FIRE: 42 13:40:09 -512.381320* 0.0016 FIRE: 43 13:40:09 -512.381324* 0.0014 FIRE: 44 13:40:09 -512.381328* 0.0012 FIRE: 45 13:40:09 -512.381332* 0.0010 FIRE: 46 13:40:09 -512.381335* 0.0007 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.927073 Iterations: 468 Function evaluations: 814 Current VFE: 1.9270728444097358 Energy of Supercell: -516.3254865564504 Unrelaxed Cell Volume: 7713.50484255006 Current Relaxed Cell Volume: 7710.267575974767 Current Relaxation Volume: 3.2372665752927787 Current Cell: [[ 1.97555821e+01 0.00000000e+00 0.00000000e+00] [ 2.15845109e-07 1.97555801e+01 0.00000000e+00] [-3.40540951e-07 -1.65929994e-07 1.97555821e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:14 -512.381517* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.927073 Iterations: 122 Function evaluations: 293 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:16 -512.381517* 0.0007 FIRE: 1 13:40:16 -512.381518* 0.0007 FIRE: 2 13:40:16 -512.381519* 0.0007 FIRE: 3 13:40:16 -512.381520* 0.0007 FIRE: 4 13:40:16 -512.381521* 0.0006 FIRE: 5 13:40:16 -512.381523* 0.0005 FIRE: 6 13:40:16 -512.381524* 0.0005 FIRE: 7 13:40:16 -512.381526* 0.0004 FIRE: 8 13:40:16 -512.381527* 0.0003 FIRE: 9 13:40:16 -512.381529* 0.0002 FIRE: 10 13:40:16 -512.381530* 0.0002 FIRE: 11 13:40:16 -512.381530* 0.0002 FIRE: 12 13:40:16 -512.381531* 0.0002 FIRE: 13 13:40:16 -512.381531* 0.0002 FIRE: 14 13:40:16 -512.381531* 0.0002 FIRE: 15 13:40:16 -512.381531* 0.0002 FIRE: 16 13:40:16 -512.381531* 0.0002 FIRE: 17 13:40:16 -512.381531* 0.0002 FIRE: 18 13:40:16 -512.381531* 0.0002 FIRE: 19 13:40:16 -512.381531* 0.0001 FIRE: 20 13:40:16 -512.381531* 0.0001 Optimization terminated successfully. Current function value: 1.927059 Iterations: 191 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.9270588389558725 Vacancy Formation Energy (unrelaxed): 2.016896431865689 Unrelaxed Cell Volume: 7713.50484255006 Relaxed Cell Volume: 7710.267575974767 Relaxation Volume: 3.2372665752927787 Relaxed Cell Vector: [19.75556433421235, 2.2268526699065604e-07, 19.75556347245302, -3.3484154282521336e-07, -1.6760078687632105e-07, 19.75556395472144] Unrelaxed Cell Vector: [19.75834596157074, 0.0, 19.75834596157074, 0.0, 0.0, 19.75834596157074] Relaxed Cell: [[ 1.97555643e+01 0.00000000e+00 0.00000000e+00] [ 2.22685267e-07 1.97555635e+01 0.00000000e+00] [-3.34841543e-07 -1.67600787e-07 1.97555640e+01]] Unrelaxed Cell: [[19.75834596 0. 0. ] [ 0. 19.75834596 0. ] [ 0. 0. 19.75834596]] Supercell Size: 5 Unrelaxed Cell: [[24.69793245 0. 0. ] [ 0. 24.69793245 0. ] [ 0. 0. 24.69793245]] Unrelaxed Cell Vector: [24.697932451963425, 0.0, 24.697932451963425, 0.0, 0.0, 24.697932451963425] Unrelaxed Cell Energy: -1008.4482159306764 Energy of Unrelaxed Cell With Vacancy: -1008.4482159306764 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:19 -1004.414423* 0.2429 FIRE: 1 13:40:19 -1004.422186* 0.2301 FIRE: 2 13:40:19 -1004.436034* 0.2055 FIRE: 3 13:40:19 -1004.453029* 0.1703 FIRE: 4 13:40:19 -1004.469726* 0.1267 FIRE: 5 13:40:19 -1004.483043* 0.0777 FIRE: 6 13:40:19 -1004.491128* 0.0418 FIRE: 7 13:40:19 -1004.494052* 0.0448 FIRE: 8 13:40:19 -1004.494238* 0.0442 FIRE: 9 13:40:19 -1004.494600* 0.0430 FIRE: 10 13:40:19 -1004.495116* 0.0413 FIRE: 11 13:40:19 -1004.495756* 0.0391 FIRE: 12 13:40:19 -1004.496483* 0.0364 FIRE: 13 13:40:19 -1004.497259* 0.0333 FIRE: 14 13:40:19 -1004.498042* 0.0298 FIRE: 15 13:40:19 -1004.498872* 0.0256 FIRE: 16 13:40:19 -1004.499700* 0.0206 FIRE: 17 13:40:19 -1004.500464* 0.0150 FIRE: 18 13:40:19 -1004.501114* 0.0157 FIRE: 19 13:40:19 -1004.501638* 0.0198 FIRE: 20 13:40:19 -1004.502076* 0.0221 FIRE: 21 13:40:19 -1004.502500* 0.0220 FIRE: 22 13:40:19 -1004.502953* 0.0189 FIRE: 23 13:40:19 -1004.503397* 0.0124 FIRE: 24 13:40:19 -1004.503690* 0.0072 FIRE: 25 13:40:19 -1004.503681* 0.0081 FIRE: 26 13:40:19 -1004.503705* 0.0079 FIRE: 27 13:40:19 -1004.503750* 0.0075 FIRE: 28 13:40:19 -1004.503814* 0.0070 FIRE: 29 13:40:19 -1004.503890* 0.0063 FIRE: 30 13:40:19 -1004.503972* 0.0055 FIRE: 31 13:40:19 -1004.504054* 0.0046 FIRE: 32 13:40:19 -1004.504132* 0.0038 FIRE: 33 13:40:19 -1004.504208* 0.0035 FIRE: 34 13:40:19 -1004.504278* 0.0029 FIRE: 35 13:40:19 -1004.504337* 0.0021 FIRE: 36 13:40:19 -1004.504381* 0.0016 FIRE: 37 13:40:19 -1004.504405* 0.0014 FIRE: 38 13:40:19 -1004.504404* 0.0021 FIRE: 39 13:40:19 -1004.504405* 0.0020 FIRE: 40 13:40:19 -1004.504408* 0.0020 FIRE: 41 13:40:19 -1004.504411* 0.0019 FIRE: 42 13:40:19 -1004.504415* 0.0018 FIRE: 43 13:40:19 -1004.504420* 0.0017 FIRE: 44 13:40:19 -1004.504426* 0.0016 FIRE: 45 13:40:19 -1004.504431* 0.0014 FIRE: 46 13:40:19 -1004.504437* 0.0013 FIRE: 47 13:40:19 -1004.504443* 0.0011 FIRE: 48 13:40:19 -1004.504449* 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.926777 Iterations: 270 Function evaluations: 515 Current VFE: 1.926776762456825 Energy of Supercell: -1008.4482159306764 Unrelaxed Cell Volume: 15065.439145605598 Current Relaxed Cell Volume: 15062.205326458006 Current Relaxation Volume: 3.2338191475919302 Current Cell: [[2.46961673e+01 0.00000000e+00 0.00000000e+00] [3.62940862e-05 2.46961650e+01 0.00000000e+00] [3.45402450e-05 4.53645769e-05 2.46961631e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:26 -1004.504543* 0.0010 FIRE: 1 13:40:26 -1004.504543* 0.0010 FIRE: 2 13:40:26 -1004.504544* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.926775 Iterations: 248 Function evaluations: 484 Current VFE: 1.926775062565639 Energy of Supercell: -1008.4482159306764 Unrelaxed Cell Volume: 15065.439145605598 Current Relaxed Cell Volume: 15062.201549121526 Current Relaxation Volume: 3.237596484072128 Current Cell: [[ 2.46961628e+01 0.00000000e+00 0.00000000e+00] [ 5.54489568e-08 2.46961637e+01 0.00000000e+00] [-5.37482326e-07 1.82274308e-07 2.46961628e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:35 -1004.504544* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.926775 Iterations: 107 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:39 -1004.504544* 0.0009 FIRE: 1 13:40:39 -1004.504545* 0.0009 FIRE: 2 13:40:39 -1004.504546* 0.0009 FIRE: 3 13:40:39 -1004.504547* 0.0008 FIRE: 4 13:40:39 -1004.504549* 0.0007 FIRE: 5 13:40:39 -1004.504551* 0.0006 FIRE: 6 13:40:39 -1004.504553* 0.0005 FIRE: 7 13:40:39 -1004.504555* 0.0004 FIRE: 8 13:40:39 -1004.504558* 0.0004 FIRE: 9 13:40:39 -1004.504560* 0.0004 FIRE: 10 13:40:39 -1004.504562* 0.0003 FIRE: 11 13:40:39 -1004.504564* 0.0003 FIRE: 12 13:40:39 -1004.504566* 0.0003 FIRE: 13 13:40:39 -1004.504568* 0.0003 FIRE: 14 13:40:39 -1004.504569* 0.0002 FIRE: 15 13:40:39 -1004.504569* 0.0001 FIRE: 16 13:40:39 -1004.504569* 0.0001 FIRE: 17 13:40:39 -1004.504569* 0.0001 FIRE: 18 13:40:39 -1004.504569* 0.0001 FIRE: 19 13:40:39 -1004.504569* 0.0001 FIRE: 20 13:40:39 -1004.504569* 0.0001 Optimization terminated successfully. Current function value: 1.926750 Iterations: 184 Function evaluations: 452 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.926750192617078 Vacancy Formation Energy (unrelaxed): 2.0168964318593225 Unrelaxed Cell Volume: 15065.439145605598 Relaxed Cell Volume: 15062.201549121526 Relaxation Volume: 3.237596484072128 Relaxed Cell Vector: [24.69614926238891, 5.418956572080295e-08, 24.696148984700244, -5.524585562434669e-07, 1.8366158457371587e-07, 24.696148269692937] Unrelaxed Cell Vector: [24.697932451963425, 0.0, 24.697932451963425, 0.0, 0.0, 24.697932451963425] Relaxed Cell: [[ 2.46961493e+01 0.00000000e+00 0.00000000e+00] [ 5.41895657e-08 2.46961490e+01 0.00000000e+00] [-5.52458556e-07 1.83661585e-07 2.46961483e+01]] Unrelaxed Cell: [[24.69793245 0. 0. ] [ 0. 24.69793245 0. ] [ 0. 0. 24.69793245]] Supercell Size: 6 Unrelaxed Cell: [[29.63751894 0. 0. ] [ 0. 29.63751894 0. ] [ 0. 0. 29.63751894]] Unrelaxed Cell Vector: [29.63751894235611, 0.0, 29.63751894235611, 0.0, 0.0, 29.63751894235611] Unrelaxed Cell Energy: -1742.5985171278192 Energy of Unrelaxed Cell With Vacancy: -1742.5985171278192 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:46 -1738.564724* 0.2429 FIRE: 1 13:40:46 -1738.572488* 0.2301 FIRE: 2 13:40:46 -1738.586335* 0.2055 FIRE: 3 13:40:46 -1738.603331* 0.1703 FIRE: 4 13:40:46 -1738.620027* 0.1267 FIRE: 5 13:40:46 -1738.633344* 0.0777 FIRE: 6 13:40:46 -1738.641429* 0.0418 FIRE: 7 13:40:46 -1738.644353* 0.0448 FIRE: 8 13:40:46 -1738.644539* 0.0442 FIRE: 9 13:40:46 -1738.644901* 0.0430 FIRE: 10 13:40:46 -1738.645417* 0.0413 FIRE: 11 13:40:46 -1738.646056* 0.0391 FIRE: 12 13:40:46 -1738.646783* 0.0364 FIRE: 13 13:40:46 -1738.647558* 0.0333 FIRE: 14 13:40:46 -1738.648341* 0.0298 FIRE: 15 13:40:46 -1738.649171* 0.0256 FIRE: 16 13:40:46 -1738.649999* 0.0206 FIRE: 17 13:40:46 -1738.650763* 0.0151 FIRE: 18 13:40:46 -1738.651413* 0.0157 FIRE: 19 13:40:46 -1738.651938* 0.0198 FIRE: 20 13:40:46 -1738.652379* 0.0222 FIRE: 21 13:40:46 -1738.652807* 0.0220 FIRE: 22 13:40:46 -1738.653265* 0.0189 FIRE: 23 13:40:46 -1738.653710* 0.0124 FIRE: 24 13:40:46 -1738.653996* 0.0072 FIRE: 25 13:40:46 -1738.653967* 0.0081 FIRE: 26 13:40:46 -1738.653991* 0.0079 FIRE: 27 13:40:46 -1738.654036* 0.0075 FIRE: 28 13:40:46 -1738.654099* 0.0070 FIRE: 29 13:40:46 -1738.654175* 0.0063 FIRE: 30 13:40:46 -1738.654257* 0.0055 FIRE: 31 13:40:46 -1738.654341* 0.0046 FIRE: 32 13:40:46 -1738.654421* 0.0038 FIRE: 33 13:40:46 -1738.654503* 0.0035 FIRE: 34 13:40:46 -1738.654580* 0.0030 FIRE: 35 13:40:46 -1738.654650* 0.0022 FIRE: 36 13:40:46 -1738.654708* 0.0017 FIRE: 37 13:40:47 -1738.654748* 0.0014 FIRE: 38 13:40:47 -1738.654764* 0.0019 FIRE: 39 13:40:47 -1738.654766* 0.0019 FIRE: 40 13:40:47 -1738.654768* 0.0018 FIRE: 41 13:40:47 -1738.654772* 0.0018 FIRE: 42 13:40:47 -1738.654777* 0.0017 FIRE: 43 13:40:47 -1738.654783* 0.0016 FIRE: 44 13:40:47 -1738.654789* 0.0015 FIRE: 45 13:40:47 -1738.654795* 0.0014 FIRE: 46 13:40:47 -1738.654803* 0.0013 FIRE: 47 13:40:47 -1738.654811* 0.0011 FIRE: 48 13:40:47 -1738.654819* 0.0009 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.926748 Iterations: 327 Function evaluations: 596 Current VFE: 1.9267477329690337 Energy of Supercell: -1742.5985171278192 Unrelaxed Cell Volume: 26033.078843606494 Current Relaxed Cell Volume: 26029.847125432938 Current Relaxation Volume: 3.231718173556146 Current Cell: [[ 2.96362917e+01 0.00000000e+00 0.00000000e+00] [-2.48248082e-07 2.96362921e+01 0.00000000e+00] [ 4.99918951e-07 7.80690438e-08 2.96362937e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:01 -1738.654873* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.926748 Iterations: 93 Function evaluations: 258 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:07 -1738.654873* 0.0009 FIRE: 1 13:41:07 -1738.654874* 0.0009 FIRE: 2 13:41:07 -1738.654876* 0.0008 FIRE: 3 13:41:07 -1738.654879* 0.0008 FIRE: 4 13:41:07 -1738.654882* 0.0007 FIRE: 5 13:41:07 -1738.654886* 0.0006 FIRE: 6 13:41:07 -1738.654890* 0.0005 FIRE: 7 13:41:07 -1738.654895* 0.0005 FIRE: 8 13:41:07 -1738.654900* 0.0005 FIRE: 9 13:41:07 -1738.654906* 0.0005 FIRE: 10 13:41:07 -1738.654913* 0.0005 FIRE: 11 13:41:07 -1738.654919* 0.0004 FIRE: 12 13:41:07 -1738.654926* 0.0004 FIRE: 13 13:41:07 -1738.654932* 0.0003 FIRE: 14 13:41:07 -1738.654938* 0.0002 FIRE: 15 13:41:07 -1738.654940* 0.0001 FIRE: 16 13:41:07 -1738.654940* 0.0002 FIRE: 17 13:41:07 -1738.654940* 0.0002 FIRE: 18 13:41:07 -1738.654940* 0.0002 FIRE: 19 13:41:07 -1738.654941* 0.0002 FIRE: 20 13:41:07 -1738.654941* 0.0002 Optimization terminated successfully. Current function value: 1.926680 Iterations: 178 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.9266800295847588 Vacancy Formation Energy (unrelaxed): 2.016896431855912 Unrelaxed Cell Volume: 26033.078843606494 Relaxed Cell Volume: 26029.847125432938 Relaxation Volume: 3.231718173556146 Relaxed Cell Vector: [29.636280389068112, -2.5513590501649487e-07, 29.636280382015087, 4.973122251831545e-07, 7.797051447687718e-08, 29.636280359650943] Unrelaxed Cell Vector: [29.63751894235611, 0.0, 29.63751894235611, 0.0, 0.0, 29.63751894235611] Relaxed Cell: [[ 2.96362804e+01 0.00000000e+00 0.00000000e+00] [-2.55135905e-07 2.96362804e+01 0.00000000e+00] [ 4.97312225e-07 7.79705145e-08 2.96362804e+01]] Unrelaxed Cell: [[29.63751894 0. 0. ] [ 0. 29.63751894 0. ] [ 0. 0. 29.63751894]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [2.016896431865689, 2.0168964318593225, 2.016896431855912] Formation Energy By Size: [1.9270588389558725, 1.926750192617078, 1.9266800295847588] Relaxation Volume By Size: [3.2372665752927787, 3.237596484072128, 3.231718173556146] [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: [2.01689643 2.01689643] Fitting Results: (array([2.01689643e+00, 8.34939126e-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: [1.92705884 1.92675019] Fitting Results: (array([1.92642637, 0.04047821]), 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: [3.23726658 3.23759648] Fitting Results: (array([ 3.23794262, -0.04326673]), 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: [2.01689643 2.01689643] Fitting Results: (array([2.01689643e+00, 1.01201604e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.92675019 1.92668003] Fitting Results: (array([1.92658365, 0.0208176 ]), 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: [3.23759648 3.23171817] Fitting Results: (array([3.22364357, 1.74411411]), 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: [2.01689643 2.01689643 2.01689643] Fitting Results: (array([2.01689643e+00, 8.79960739e-10]), array([1.08652125e-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: [1.92705884 1.92675019 1.92668003] Fitting Results: (array([1.92649554, 0.03547856]), array([1.34080588e-09]), 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: [3.23726658 3.23759648 3.23171817] Fitting Results: (array([3.23165374, 0.41126053]), array([1.10816984e-05]), 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: [2.01689643 2.01689643 2.01689643] Fitting Results: (array([ 2.01689643e+00, 1.77952624e-09, -3.12297540e-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: [1.92705884 1.92675019 1.92668003] Fitting Results: (array([ 1.92671073, -0.06445161, 0.34692245]), 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: [3.23726658 3.23759648 3.23171817] Fitting Results: (array([ 3.2120907 , 9.49609132, -31.53934096]), 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: [2.01689643 2.01689643 2.01689643] Fitting Results: (array([ 2.01689643e+00, 1.35475629e-09, -6.03673076e-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: [1.92705884 1.92675019 1.92668003] Fitting Results: (array([ 1.92667372, -0.01726513, 0.67060324]), 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: [3.23726658 3.23759648 3.23171817] Fitting Results: (array([ 3.21545525, 5.20628337, -60.96574123]), 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: [2.01689643 2.01689643 2.01689643] Fitting Results: (array([ 2.01689643e+00, 1.21522673e-09, -1.60961934e-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: [1.92705884 1.92675019 1.92668003] Fitting Results: (array([ 1.92664988e+00, -1.76518919e-03, 1.78808032e+00]), 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: [3.23726658 3.23759648 3.23171817] Fitting Results: (array([ 3.21762292, 3.79715618, -162.55758325]), 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: [[2.0168964318526417, 2.0168964318512272], [2.0168964318520195], [2.0168964318500837], [2.016896431850417], [2.0168964318506304]] Formation Energy Fits By Size: [[1.9264263669501451, 1.9265836517931116], [1.9264955425565735], [1.926710729613257], [1.9266737206044036], [1.9266498769901494]] Relaxation Volume Fits By Size: [[3.237942617873411, 3.2236435711990286], [3.231653739642093], [3.212090699051514], [3.2154552543067645], [3.2176229199677078]] [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" 2.0168964318512272 "source-unit" "eV" "source-std-uncert-value" 6.770338427486423e-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" 4.939586490392685 "source-unit" "angstrom" } "host-b" { "source-value" 4.939586490392685 "source-unit" "angstrom" } "host-c" { "source-value" 4.939586490392685 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.0168964318613516 "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" 4.939586490392685 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.939586490392685 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.939586490392685 "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" [ "Pb" ] } } { "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" 1.9265836517931116 "source-unit" "eV" "source-std-uncert-value" 0.00014398791829588837 } "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" 4.939586490392685 "source-unit" "angstrom" } "host-b" { "source-value" 4.939586490392685 "source-unit" "angstrom" } "host-c" { "source-value" 4.939586490392685 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.0168964318613516 "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" 4.939586490392685 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.939586490392685 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.939586490392685 "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" [ "Pb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.2236435711990286 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0339728537634283 } "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" 4.939586490392685 "source-unit" "angstrom" } "host-b" { "source-value" 4.939586490392685 "source-unit" "angstrom" } "host-c" { "source-value" 4.939586490392685 "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" [ "Pb" ] } } ]