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: Ag fcc EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005 [4.089974194765093] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.35989678 0. 0. ] [ 0. 16.35989678 0. ] [ 0. 0. 16.35989678]] Unrelaxed Cell Vector: [16.35989677906037, 0.0, 16.35989677906037, 0.0, 0.0, 16.35989677906037] Unrelaxed Cell Energy: -729.6034821257747 Energy of Unrelaxed Cell With Vacancy: -729.6034821257747 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:09 -725.614714* 0.1339 FIRE: 1 18:57:09 -725.616922* 0.1281 FIRE: 2 18:57:09 -725.620988* 0.1167 FIRE: 3 18:57:09 -725.626280* 0.1003 FIRE: 4 18:57:09 -725.631998* 0.0797 FIRE: 5 18:57:09 -725.637332* 0.0561 FIRE: 6 18:57:09 -725.641618* 0.0310 FIRE: 7 18:57:09 -725.644484* 0.0249 FIRE: 8 18:57:09 -725.646026* 0.0206 FIRE: 9 18:57:09 -725.646286* 0.0359 FIRE: 10 18:57:09 -725.646383* 0.0350 FIRE: 11 18:57:09 -725.646570* 0.0334 FIRE: 12 18:57:09 -725.646832* 0.0311 FIRE: 13 18:57:09 -725.647150* 0.0280 FIRE: 14 18:57:09 -725.647500* 0.0242 FIRE: 15 18:57:09 -725.647855* 0.0200 FIRE: 16 18:57:09 -725.648192* 0.0153 FIRE: 17 18:57:09 -725.648516* 0.0098 FIRE: 18 18:57:09 -725.648789* 0.0068 FIRE: 19 18:57:09 -725.648974* 0.0056 FIRE: 20 18:57:09 -725.649049* 0.0091 FIRE: 21 18:57:09 -725.649053* 0.0090 FIRE: 22 18:57:09 -725.649060* 0.0088 FIRE: 23 18:57:09 -725.649071* 0.0085 FIRE: 24 18:57:09 -725.649085* 0.0081 FIRE: 25 18:57:09 -725.649101* 0.0076 FIRE: 26 18:57:09 -725.649119* 0.0071 FIRE: 27 18:57:09 -725.649139* 0.0065 FIRE: 28 18:57:09 -725.649161* 0.0057 FIRE: 29 18:57:09 -725.649185* 0.0048 FIRE: 30 18:57:09 -725.649210* 0.0037 FIRE: 31 18:57:09 -725.649236* 0.0025 FIRE: 32 18:57:09 -725.649259* 0.0021 FIRE: 33 18:57:09 -725.649281* 0.0023 FIRE: 34 18:57:09 -725.649299* 0.0025 FIRE: 35 18:57:09 -725.649316* 0.0024 FIRE: 36 18:57:09 -725.649331* 0.0024 FIRE: 37 18:57:09 -725.649344* 0.0023 FIRE: 38 18:57:09 -725.649350* 0.0017 FIRE: 39 18:57:09 -725.649351* 0.0016 FIRE: 40 18:57:09 -725.649351* 0.0016 FIRE: 41 18:57:09 -725.649352* 0.0014 FIRE: 42 18:57:09 -725.649353* 0.0013 FIRE: 43 18:57:09 -725.649354* 0.0011 FIRE: 44 18:57:09 -725.649355* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.101960 Iterations: 253 Function evaluations: 497 Current VFE: 1.1019599000825337 Energy of Supercell: -729.6034821257747 Unrelaxed Cell Volume: 4378.664575393316 Current Relaxed Cell Volume: 4373.257356990477 Current Relaxation Volume: 5.407218402839135 Current Cell: [[1.63531599e+01 0.00000000e+00 0.00000000e+00] [5.05954795e-05 1.63531591e+01 0.00000000e+00] [2.72035024e-05 5.28311144e-05 1.63531601e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:18 -725.651509* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.101960 Iterations: 216 Function evaluations: 432 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:26 -725.651509* 0.0010 FIRE: 1 18:57:26 -725.651509* 0.0009 FIRE: 2 18:57:26 -725.651509* 0.0008 FIRE: 3 18:57:26 -725.651510* 0.0007 FIRE: 4 18:57:26 -725.651511* 0.0006 FIRE: 5 18:57:26 -725.651512* 0.0004 FIRE: 6 18:57:26 -725.651512* 0.0002 FIRE: 7 18:57:26 -725.651512* 0.0002 FIRE: 8 18:57:26 -725.651512* 0.0001 FIRE: 9 18:57:26 -725.651512* 0.0001 FIRE: 10 18:57:26 -725.651512* 0.0001 FIRE: 11 18:57:26 -725.651512* 0.0001 FIRE: 12 18:57:26 -725.651512* 0.0001 FIRE: 13 18:57:26 -725.651512* 0.0001 FIRE: 14 18:57:26 -725.651512* 0.0001 FIRE: 15 18:57:26 -725.651513* 0.0001 FIRE: 16 18:57:26 -725.651513* 0.0000 FIRE: 17 18:57:26 -725.651513* 0.0000 FIRE: 18 18:57:26 -725.651513* 0.0000 FIRE: 19 18:57:26 -725.651513* 0.0000 FIRE: 20 18:57:26 -725.651513* 0.0000 Optimization terminated successfully. Current function value: 1.101956 Iterations: 352 Function evaluations: 676 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1019560015289471 Vacancy Formation Energy (unrelaxed): 1.1387548107123848 Unrelaxed Cell Volume: 4378.664575393316 Relaxed Cell Volume: 4373.257356990477 Relaxation Volume: 5.407218402839135 Relaxed Cell Vector: [16.35315139788893, 2.8087410551413726e-07, 16.35315087122946, 2.647092550154674e-07, -4.923208496228687e-07, 16.35315023132722] Unrelaxed Cell Vector: [16.35989677906037, 0.0, 16.35989677906037, 0.0, 0.0, 16.35989677906037] Relaxed Cell: [[ 1.63531514e+01 0.00000000e+00 0.00000000e+00] [ 2.80874106e-07 1.63531509e+01 0.00000000e+00] [ 2.64709255e-07 -4.92320850e-07 1.63531502e+01]] Unrelaxed Cell: [[16.35989678 0. 0. ] [ 0. 16.35989678 0. ] [ 0. 0. 16.35989678]] Supercell Size: 5 Unrelaxed Cell: [[20.44987097 0. 0. ] [ 0. 20.44987097 0. ] [ 0. 0. 20.44987097]] Unrelaxed Cell Vector: [20.449870973825462, 0.0, 20.449870973825462, 0.0, 0.0, 20.449870973825462] Unrelaxed Cell Energy: -1425.0068010267294 Energy of Unrelaxed Cell With Vacancy: -1425.0068010267294 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:53 -1421.018033* 0.1339 FIRE: 1 18:57:53 -1421.020241* 0.1281 FIRE: 2 18:57:53 -1421.024307* 0.1167 FIRE: 3 18:57:53 -1421.029599* 0.1003 FIRE: 4 18:57:53 -1421.035318* 0.0797 FIRE: 5 18:57:53 -1421.040653* 0.0561 FIRE: 6 18:57:53 -1421.044942* 0.0310 FIRE: 7 18:57:53 -1421.047815* 0.0250 FIRE: 8 18:57:53 -1421.049374* 0.0207 FIRE: 9 18:57:53 -1421.049670* 0.0359 FIRE: 10 18:57:53 -1421.049770* 0.0350 FIRE: 11 18:57:54 -1421.049961* 0.0334 FIRE: 12 18:57:54 -1421.050231* 0.0310 FIRE: 13 18:57:54 -1421.050559* 0.0279 FIRE: 14 18:57:54 -1421.050921* 0.0242 FIRE: 15 18:57:54 -1421.051292* 0.0200 FIRE: 16 18:57:54 -1421.051648* 0.0153 FIRE: 17 18:57:54 -1421.051998* 0.0098 FIRE: 18 18:57:54 -1421.052307* 0.0071 FIRE: 19 18:57:54 -1421.052541* 0.0060 FIRE: 20 18:57:54 -1421.052683* 0.0091 FIRE: 21 18:57:54 -1421.052751* 0.0141 FIRE: 22 18:57:54 -1421.052791* 0.0173 FIRE: 23 18:57:54 -1421.052804* 0.0170 FIRE: 24 18:57:54 -1421.052830* 0.0165 FIRE: 25 18:57:54 -1421.052867* 0.0157 FIRE: 26 18:57:54 -1421.052913* 0.0146 FIRE: 27 18:57:54 -1421.052965* 0.0134 FIRE: 28 18:57:54 -1421.053020* 0.0119 FIRE: 29 18:57:54 -1421.053075* 0.0102 FIRE: 30 18:57:54 -1421.053132* 0.0083 FIRE: 31 18:57:54 -1421.053188* 0.0060 FIRE: 32 18:57:54 -1421.053236* 0.0034 FIRE: 33 18:57:54 -1421.053273* 0.0024 FIRE: 34 18:57:54 -1421.053295* 0.0028 FIRE: 35 18:57:54 -1421.053309* 0.0043 FIRE: 36 18:57:54 -1421.053320* 0.0058 FIRE: 37 18:57:54 -1421.053337* 0.0065 FIRE: 38 18:57:54 -1421.053363* 0.0061 FIRE: 39 18:57:54 -1421.053393* 0.0046 FIRE: 40 18:57:54 -1421.053414* 0.0022 FIRE: 41 18:57:54 -1421.053411* 0.0021 FIRE: 42 18:57:54 -1421.053413* 0.0020 FIRE: 43 18:57:54 -1421.053416* 0.0018 FIRE: 44 18:57:54 -1421.053419* 0.0016 FIRE: 45 18:57:54 -1421.053423* 0.0013 FIRE: 46 18:57:54 -1421.053427* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102253 Iterations: 353 Function evaluations: 652 Current VFE: 1.1022531743515174 Energy of Supercell: -1425.0068010267294 Unrelaxed Cell Volume: 8552.079248815062 Current Relaxed Cell Volume: 8546.667989615476 Current Relaxation Volume: 5.411259199585402 Current Cell: [[2.04455565e+01 0.00000000e+00 0.00000000e+00] [7.78217645e-05 2.04455575e+01 0.00000000e+00] [1.44799582e-05 3.00977502e-05 2.04455566e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:30 -1421.054534* 0.0010 FIRE: 1 18:58:30 -1421.054535* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102253 Iterations: 291 Function evaluations: 544 Current VFE: 1.1022525664157001 Energy of Supercell: -1425.0068010267294 Unrelaxed Cell Volume: 8552.079248815062 Current Relaxed Cell Volume: 8546.667704482734 Current Relaxation Volume: 5.411544332328049 Current Cell: [[2.04455540e+01 0.00000000e+00 0.00000000e+00] [2.15506548e-06 2.04455589e+01 0.00000000e+00] [2.63712635e-06 2.12516987e-06 2.04455572e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:56 -1421.054535* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102253 Iterations: 112 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:08 -1421.054535* 0.0010 FIRE: 1 18:59:08 -1421.054535* 0.0009 FIRE: 2 18:59:08 -1421.054536* 0.0008 FIRE: 3 18:59:08 -1421.054538* 0.0007 FIRE: 4 18:59:08 -1421.054539* 0.0005 FIRE: 5 18:59:08 -1421.054540* 0.0003 FIRE: 6 18:59:08 -1421.054541* 0.0003 FIRE: 7 18:59:08 -1421.054542* 0.0005 FIRE: 8 18:59:08 -1421.054543* 0.0005 FIRE: 9 18:59:08 -1421.054543* 0.0005 FIRE: 10 18:59:08 -1421.054544* 0.0004 FIRE: 11 18:59:08 -1421.054545* 0.0002 FIRE: 12 18:59:08 -1421.054545* 0.0001 FIRE: 13 18:59:08 -1421.054545* 0.0003 FIRE: 14 18:59:08 -1421.054545* 0.0003 FIRE: 15 18:59:08 -1421.054545* 0.0003 FIRE: 16 18:59:08 -1421.054545* 0.0002 FIRE: 17 18:59:08 -1421.054545* 0.0002 FIRE: 18 18:59:08 -1421.054545* 0.0001 FIRE: 19 18:59:08 -1421.054545* 0.0001 FIRE: 20 18:59:08 -1421.054545* 0.0001 Optimization terminated successfully. Current function value: 1.102242 Iterations: 198 Function evaluations: 458 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1022419621144763 Vacancy Formation Energy (unrelaxed): 1.138754810709088 Unrelaxed Cell Volume: 8552.079248815062 Relaxed Cell Volume: 8546.667704482734 Relaxation Volume: 5.411544332328049 Relaxed Cell Vector: [20.445559486460553, 2.2082863830155616e-06, 20.445558763723895, 2.6064083145327876e-06, 2.145093479362744e-06, 20.445558531139966] Unrelaxed Cell Vector: [20.449870973825462, 0.0, 20.449870973825462, 0.0, 0.0, 20.449870973825462] Relaxed Cell: [[2.04455595e+01 0.00000000e+00 0.00000000e+00] [2.20828638e-06 2.04455588e+01 0.00000000e+00] [2.60640831e-06 2.14509348e-06 2.04455585e+01]] Unrelaxed Cell: [[20.44987097 0. 0. ] [ 0. 20.44987097 0. ] [ 0. 0. 20.44987097]] Supercell Size: 6 Unrelaxed Cell: [[24.53984517 0. 0. ] [ 0. 24.53984517 0. ] [ 0. 0. 24.53984517]] Unrelaxed Cell Vector: [24.539845168590556, 0.0, 24.539845168590556, 0.0, 0.0, 24.539845168590556] Unrelaxed Cell Energy: -2462.4117521743965 Energy of Unrelaxed Cell With Vacancy: -2462.4117521743965 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:28 -2458.422984* 0.1339 FIRE: 1 18:59:28 -2458.425192* 0.1281 FIRE: 2 18:59:28 -2458.429258* 0.1167 FIRE: 3 18:59:28 -2458.434550* 0.1003 FIRE: 4 18:59:28 -2458.440269* 0.0797 FIRE: 5 18:59:28 -2458.445604* 0.0561 FIRE: 6 18:59:28 -2458.449894* 0.0310 FIRE: 7 18:59:28 -2458.452767* 0.0250 FIRE: 8 18:59:28 -2458.454326* 0.0207 FIRE: 9 18:59:28 -2458.454624* 0.0359 FIRE: 10 18:59:28 -2458.454724* 0.0350 FIRE: 11 18:59:28 -2458.454917* 0.0334 FIRE: 12 18:59:28 -2458.455187* 0.0310 FIRE: 13 18:59:28 -2458.455516* 0.0280 FIRE: 14 18:59:28 -2458.455879* 0.0242 FIRE: 15 18:59:28 -2458.456252* 0.0200 FIRE: 16 18:59:28 -2458.456610* 0.0153 FIRE: 17 18:59:28 -2458.456963* 0.0098 FIRE: 18 18:59:28 -2458.457277* 0.0071 FIRE: 19 18:59:29 -2458.457519* 0.0060 FIRE: 20 18:59:29 -2458.457674* 0.0091 FIRE: 21 18:59:29 -2458.457760* 0.0141 FIRE: 22 18:59:29 -2458.457824* 0.0173 FIRE: 23 18:59:29 -2458.457919* 0.0182 FIRE: 24 18:59:29 -2458.458073* 0.0164 FIRE: 25 18:59:29 -2458.458271* 0.0119 FIRE: 26 18:59:29 -2458.458449* 0.0052 FIRE: 27 18:59:29 -2458.458528* 0.0036 FIRE: 28 18:59:29 -2458.458539* 0.0034 FIRE: 29 18:59:29 -2458.458561* 0.0030 FIRE: 30 18:59:29 -2458.458589* 0.0026 FIRE: 31 18:59:29 -2458.458620* 0.0022 FIRE: 32 18:59:29 -2458.458649* 0.0017 FIRE: 33 18:59:29 -2458.458673* 0.0013 FIRE: 34 18:59:29 -2458.458690* 0.0010 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102408 Iterations: 310 Function evaluations: 592 Current VFE: 1.1024084264422527 Energy of Supercell: -2462.4117521743965 Unrelaxed Cell Volume: 14777.99294195244 Current Relaxed Cell Volume: 14772.589947185155 Current Relaxation Volume: 5.402994767284326 Current Cell: [[2.45368549e+01 0.00000000e+00 0.00000000e+00] [2.98787339e-05 2.45368542e+01 0.00000000e+00] [4.40491578e-05 7.47257941e-05 2.45368533e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:03 -2458.459330* 0.0015 FIRE: 1 19:00:03 -2458.459332* 0.0014 FIRE: 2 19:00:03 -2458.459336* 0.0012 FIRE: 3 19:00:03 -2458.459341* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102398 Iterations: 254 Function evaluations: 487 Current VFE: 1.1023978783982784 Energy of Supercell: -2462.4117521743965 Unrelaxed Cell Volume: 14777.99294195244 Current Relaxed Cell Volume: 14772.587326399946 Current Relaxation Volume: 5.405615552494055 Current Cell: [[2.45368536e+01 0.00000000e+00 0.00000000e+00] [1.27852936e-07 2.45368509e+01 0.00000000e+00] [6.74904114e-08 2.87905320e-07 2.45368536e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:23 -2458.459341* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102398 Iterations: 107 Function evaluations: 271 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:35 -2458.459341* 0.0009 FIRE: 1 19:00:35 -2458.459342* 0.0009 FIRE: 2 19:00:35 -2458.459344* 0.0007 FIRE: 3 19:00:35 -2458.459348* 0.0007 FIRE: 4 19:00:35 -2458.459352* 0.0007 FIRE: 5 19:00:35 -2458.459356* 0.0006 FIRE: 6 19:00:35 -2458.459360* 0.0005 FIRE: 7 19:00:35 -2458.459363* 0.0004 FIRE: 8 19:00:35 -2458.459366* 0.0005 FIRE: 9 19:00:35 -2458.459368* 0.0006 FIRE: 10 19:00:35 -2458.459369* 0.0005 FIRE: 11 19:00:35 -2458.459369* 0.0005 FIRE: 12 19:00:35 -2458.459369* 0.0005 FIRE: 13 19:00:35 -2458.459369* 0.0005 FIRE: 14 19:00:35 -2458.459369* 0.0004 FIRE: 15 19:00:35 -2458.459369* 0.0004 FIRE: 16 19:00:35 -2458.459369* 0.0003 FIRE: 17 19:00:35 -2458.459369* 0.0003 FIRE: 18 19:00:35 -2458.459370* 0.0002 FIRE: 19 19:00:36 -2458.459370* 0.0001 FIRE: 20 19:00:36 -2458.459370* 0.0001 Optimization terminated successfully. Current function value: 1.102369 Iterations: 172 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1023688355085142 Vacancy Formation Energy (unrelaxed): 1.1387548107149996 Unrelaxed Cell Volume: 14777.99294195244 Relaxed Cell Volume: 14772.587326399946 Relaxation Volume: 5.405615552494055 Relaxed Cell Vector: [24.536852629535424, 1.3010616315948158e-07, 24.536851524286675, 6.910282786373108e-08, 2.94846908919098e-07, 24.53685182031346] Unrelaxed Cell Vector: [24.539845168590556, 0.0, 24.539845168590556, 0.0, 0.0, 24.539845168590556] Relaxed Cell: [[2.45368526e+01 0.00000000e+00 0.00000000e+00] [1.30106163e-07 2.45368515e+01 0.00000000e+00] [6.91028279e-08 2.94846909e-07 2.45368518e+01]] Unrelaxed Cell: [[24.53984517 0. 0. ] [ 0. 24.53984517 0. ] [ 0. 0. 24.53984517]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1387548107123848, 1.138754810709088, 1.1387548107149996] Formation Energy By Size: [1.1019560015289471, 1.1022419621144763, 1.1023688355085142] Relaxation Volume By Size: [5.407218402839135, 5.411544332328049, 5.405615552494055] [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: [1.13875481 1.13875481] Fitting Results: (array([1.13875481e+00, 4.32377721e-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: [1.101956 1.10224196] Fitting Results: (array([ 1.10254199, -0.03750303]), 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: [5.4072184 5.41154433] Fitting Results: (array([ 5.41608301, -0.56733501]), 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: [1.13875481 1.13875481] Fitting Results: (array([ 1.13875481e+00, -1.75402448e-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: [1.10224196 1.10236884] Fitting Results: (array([ 1.10254311, -0.03764375]), 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: [5.41154433 5.40561555] Fitting Results: (array([5.39747162, 1.75908852]), 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: [1.13875481 1.13875481 1.13875481] Fitting Results: (array([ 1.13875481e+00, -1.23609227e-10]), array([1.65820586e-23]), 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: [1.101956 1.10224196 1.10236884] Fitting Results: (array([ 1.10254248, -0.03753881]), array([6.86949676e-14]), 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: [5.4072184 5.41154433 5.40561555] Fitting Results: (array([5.40789752, 0.02426969]), array([1.87736925e-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: [1.13875481 1.13875481 1.13875481] Fitting Results: (array([ 1.13875481e+00, -1.12366498e-08, 3.85805730e-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: [1.101956 1.10224196 1.10236884] Fitting Results: (array([ 1.10254402, -0.03825409, 0.0024832 ]), 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: [5.4072184 5.41154433 5.40561555] Fitting Results: (array([ 5.38243461, 11.84892606, -41.05105289]), 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: [1.13875481 1.13875481 1.13875481] Fitting Results: (array([ 1.13875481e+00, -5.98913217e-09, 7.45764862e-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: [1.101956 1.10224196 1.10236884] Fitting Results: (array([ 1.10254376, -0.03791634, 0.00480004]), 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: [5.4072184 5.41154433 5.40561555] Fitting Results: (array([ 5.38681385, 6.26538729, -79.35193923]), 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: [1.13875481 1.13875481 1.13875481] Fitting Results: (array([ 1.13875481e+00, -4.26541404e-09, 1.98848946e-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: [1.101956 1.10224196 1.10236884] Fitting Results: (array([ 1.10254359, -0.0378054 , 0.01279872]), 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: [5.4072184 5.41154433 5.40561555] Fitting Results: (array([ 5.38963525, 4.43129206, -211.58209853]), 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: [[1.1387548107056282, 1.1387548107231202], [1.1387548107133214], [1.1387548107372527], [1.138754810733137], [1.1387548107304848]] Formation Energy Fits By Size: [[1.1025419863353587, 1.102543112148676], [1.102542481480457], [1.1025440217461906], [1.102543756843138], [1.1025435861753354]] Relaxation Volume Fits By Size: [[5.416083012447562, 5.397471624150657], [5.407897518870239], [5.382434608440576], [5.386813854534934], [5.3896352501309055]] [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" 1.1387548107231202 "source-unit" "eV" "source-std-uncert-value" 2.9042889764244848e-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" 4.089974194765093 "source-unit" "angstrom" } "host-b" { "source-value" 4.089974194765093 "source-unit" "angstrom" } "host-c" { "source-value" 4.089974194765093 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.850013602053125 "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" 4.089974194765093 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.089974194765093 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.089974194765093 "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" [ "Ag" ] } } { "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" 1.102543112148676 "source-unit" "eV" "source-std-uncert-value" 2.9057130166217753e-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" 4.089974194765093 "source-unit" "angstrom" } "host-b" { "source-value" 4.089974194765093 "source-unit" "angstrom" } "host-c" { "source-value" 4.089974194765093 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.850013602053125 "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" 4.089974194765093 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.089974194765093 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.089974194765093 "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" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.397471624150657 "source-unit" "angstrom^3" "source-std-uncert-value" 0.015087628660247555 } "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" 4.089974194765093 "source-unit" "angstrom" } "host-b" { "source-value" 4.089974194765093 "source-unit" "angstrom" } "host-c" { "source-value" 4.089974194765093 "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" [ "Ag" ] } } ]