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_2008PairMorse_PdAgH__MO_108983864770_005 [4.08997417986393] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.35989672 0. 0. ] [ 0. 16.35989672 0. ] [ 0. 0. 16.35989672]] Unrelaxed Cell Vector: [16.35989671945572, 0.0, 16.35989671945572, 0.0, 0.0, 16.35989671945572] Unrelaxed Cell Energy: -729.603482125811 Energy of Unrelaxed Cell With Vacancy: -729.603482125811 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:25 -725.614714* 0.1339 FIRE: 1 18:57:25 -725.616922* 0.1281 FIRE: 2 18:57:25 -725.620988* 0.1167 FIRE: 3 18:57:25 -725.626280* 0.1003 FIRE: 4 18:57:25 -725.631998* 0.0797 FIRE: 5 18:57:25 -725.637332* 0.0561 FIRE: 6 18:57:25 -725.641618* 0.0310 FIRE: 7 18:57:25 -725.644484* 0.0249 FIRE: 8 18:57:25 -725.646026* 0.0206 FIRE: 9 18:57:25 -725.646286* 0.0359 FIRE: 10 18:57:25 -725.646383* 0.0350 FIRE: 11 18:57:25 -725.646570* 0.0334 FIRE: 12 18:57:25 -725.646832* 0.0311 FIRE: 13 18:57:25 -725.647150* 0.0280 FIRE: 14 18:57:25 -725.647500* 0.0242 FIRE: 15 18:57:25 -725.647855* 0.0200 FIRE: 16 18:57:25 -725.648192* 0.0153 FIRE: 17 18:57:25 -725.648516* 0.0098 FIRE: 18 18:57:25 -725.648790* 0.0068 FIRE: 19 18:57:25 -725.648974* 0.0056 FIRE: 20 18:57:25 -725.649049* 0.0091 FIRE: 21 18:57:25 -725.649053* 0.0090 FIRE: 22 18:57:25 -725.649060* 0.0088 FIRE: 23 18:57:25 -725.649071* 0.0085 FIRE: 24 18:57:25 -725.649085* 0.0081 FIRE: 25 18:57:25 -725.649101* 0.0076 FIRE: 26 18:57:25 -725.649120* 0.0071 FIRE: 27 18:57:25 -725.649139* 0.0065 FIRE: 28 18:57:25 -725.649161* 0.0057 FIRE: 29 18:57:25 -725.649185* 0.0048 FIRE: 30 18:57:25 -725.649210* 0.0037 FIRE: 31 18:57:25 -725.649236* 0.0025 FIRE: 32 18:57:25 -725.649259* 0.0021 FIRE: 33 18:57:25 -725.649281* 0.0023 FIRE: 34 18:57:25 -725.649299* 0.0025 FIRE: 35 18:57:25 -725.649316* 0.0024 FIRE: 36 18:57:25 -725.649331* 0.0024 FIRE: 37 18:57:25 -725.649344* 0.0023 FIRE: 38 18:57:25 -725.649350* 0.0017 FIRE: 39 18:57:25 -725.649351* 0.0016 FIRE: 40 18:57:25 -725.649351* 0.0016 FIRE: 41 18:57:25 -725.649352* 0.0014 FIRE: 42 18:57:25 -725.649353* 0.0013 FIRE: 43 18:57:25 -725.649354* 0.0011 FIRE: 44 18:57:25 -725.649355* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.101960 Iterations: 274 Function evaluations: 534 Current VFE: 1.1019599006710905 Energy of Supercell: -729.603482125811 Unrelaxed Cell Volume: 4378.664527534435 Current Relaxed Cell Volume: 4373.256995103505 Current Relaxation Volume: 5.407532430930587 Current Cell: [[1.63531587e+01 0.00000000e+00 0.00000000e+00] [5.56067105e-05 1.63531601e+01 0.00000000e+00] [3.60353964e-05 4.18141622e-05 1.63531590e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:43 -725.651509* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.101960 Iterations: 258 Function evaluations: 497 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:00 -725.651509* 0.0010 FIRE: 1 18:58:00 -725.651509* 0.0009 FIRE: 2 18:58:00 -725.651509* 0.0008 FIRE: 3 18:58:00 -725.651510* 0.0007 FIRE: 4 18:58:00 -725.651511* 0.0006 FIRE: 5 18:58:00 -725.651512* 0.0004 FIRE: 6 18:58:00 -725.651512* 0.0002 FIRE: 7 18:58:00 -725.651512* 0.0002 FIRE: 8 18:58:00 -725.651512* 0.0001 FIRE: 9 18:58:00 -725.651512* 0.0001 FIRE: 10 18:58:00 -725.651512* 0.0001 FIRE: 11 18:58:00 -725.651512* 0.0001 FIRE: 12 18:58:00 -725.651512* 0.0001 FIRE: 13 18:58:00 -725.651512* 0.0001 FIRE: 14 18:58:00 -725.651512* 0.0001 FIRE: 15 18:58:00 -725.651513* 0.0001 FIRE: 16 18:58:00 -725.651513* 0.0000 FIRE: 17 18:58:00 -725.651513* 0.0000 FIRE: 18 18:58:00 -725.651513* 0.0000 FIRE: 19 18:58:00 -725.651513* 0.0000 FIRE: 20 18:58:00 -725.651513* 0.0000 Optimization terminated successfully. Current function value: 1.101956 Iterations: 373 Function evaluations: 725 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1019560020591825 Vacancy Formation Energy (unrelaxed): 1.1387547812428238 Unrelaxed Cell Volume: 4378.664527534435 Relaxed Cell Volume: 4373.256995103505 Relaxation Volume: 5.407532430930587 Relaxed Cell Vector: [16.35315082707694, 8.28899307085025e-08, 16.353151862272764, 7.255881134429108e-07, -1.0938170703506207e-06, 16.353150251964852] Unrelaxed Cell Vector: [16.35989671945572, 0.0, 16.35989671945572, 0.0, 0.0, 16.35989671945572] Relaxed Cell: [[ 1.63531508e+01 0.00000000e+00 0.00000000e+00] [ 8.28899307e-08 1.63531519e+01 0.00000000e+00] [ 7.25588113e-07 -1.09381707e-06 1.63531503e+01]] Unrelaxed Cell: [[16.35989672 0. 0. ] [ 0. 16.35989672 0. ] [ 0. 0. 16.35989672]] Supercell Size: 5 Unrelaxed Cell: [[20.4498709 0. 0. ] [ 0. 20.4498709 0. ] [ 0. 0. 20.4498709]] Unrelaxed Cell Vector: [20.44987089931965, 0.0, 20.44987089931965, 0.0, 0.0, 20.44987089931965] Unrelaxed Cell Energy: -1425.0068010266928 Energy of Unrelaxed Cell With Vacancy: -1425.0068010266928 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:23 -1421.018033* 0.1339 FIRE: 1 18:58:23 -1421.020241* 0.1281 FIRE: 2 18:58:23 -1421.024307* 0.1167 FIRE: 3 18:58:23 -1421.029599* 0.1003 FIRE: 4 18:58:23 -1421.035318* 0.0797 FIRE: 5 18:58:23 -1421.040653* 0.0561 FIRE: 6 18:58:23 -1421.044942* 0.0310 FIRE: 7 18:58:23 -1421.047816* 0.0250 FIRE: 8 18:58:23 -1421.049374* 0.0207 FIRE: 9 18:58:23 -1421.049670* 0.0359 FIRE: 10 18:58:23 -1421.049770* 0.0350 FIRE: 11 18:58:23 -1421.049961* 0.0334 FIRE: 12 18:58:24 -1421.050231* 0.0310 FIRE: 13 18:58:24 -1421.050559* 0.0279 FIRE: 14 18:58:24 -1421.050921* 0.0242 FIRE: 15 18:58:24 -1421.051292* 0.0200 FIRE: 16 18:58:24 -1421.051648* 0.0153 FIRE: 17 18:58:24 -1421.051998* 0.0098 FIRE: 18 18:58:24 -1421.052307* 0.0071 FIRE: 19 18:58:24 -1421.052541* 0.0060 FIRE: 20 18:58:24 -1421.052683* 0.0091 FIRE: 21 18:58:24 -1421.052752* 0.0141 FIRE: 22 18:58:24 -1421.052791* 0.0173 FIRE: 23 18:58:24 -1421.052804* 0.0170 FIRE: 24 18:58:24 -1421.052830* 0.0165 FIRE: 25 18:58:24 -1421.052867* 0.0157 FIRE: 26 18:58:24 -1421.052913* 0.0146 FIRE: 27 18:58:24 -1421.052965* 0.0134 FIRE: 28 18:58:24 -1421.053020* 0.0119 FIRE: 29 18:58:24 -1421.053075* 0.0102 FIRE: 30 18:58:24 -1421.053132* 0.0083 FIRE: 31 18:58:24 -1421.053188* 0.0060 FIRE: 32 18:58:24 -1421.053236* 0.0034 FIRE: 33 18:58:24 -1421.053273* 0.0024 FIRE: 34 18:58:24 -1421.053295* 0.0028 FIRE: 35 18:58:24 -1421.053309* 0.0043 FIRE: 36 18:58:24 -1421.053320* 0.0058 FIRE: 37 18:58:24 -1421.053337* 0.0065 FIRE: 38 18:58:24 -1421.053363* 0.0061 FIRE: 39 18:58:24 -1421.053393* 0.0046 FIRE: 40 18:58:24 -1421.053414* 0.0022 FIRE: 41 18:58:24 -1421.053411* 0.0021 FIRE: 42 18:58:24 -1421.053413* 0.0020 FIRE: 43 18:58:24 -1421.053416* 0.0018 FIRE: 44 18:58:24 -1421.053419* 0.0016 FIRE: 45 18:58:24 -1421.053423* 0.0013 FIRE: 46 18:58:25 -1421.053427* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102253 Iterations: 263 Function evaluations: 518 Current VFE: 1.1022531729477123 Energy of Supercell: -1425.0068010266928 Unrelaxed Cell Volume: 8552.0791553407 Current Relaxed Cell Volume: 8546.667882976311 Current Relaxation Volume: 5.411272364388424 Current Cell: [[2.04455585e+01 0.00000000e+00 0.00000000e+00] [3.48164282e-05 2.04455565e+01 0.00000000e+00] [1.91693150e-05 7.08335965e-05 2.04455554e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:45 -1421.054534* 0.0010 FIRE: 1 18:58:45 -1421.054535* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102253 Iterations: 245 Function evaluations: 471 Current VFE: 1.1022525695866534 Energy of Supercell: -1425.0068010266928 Unrelaxed Cell Volume: 8552.0791553407 Current Relaxed Cell Volume: 8546.66758772823 Current Relaxation Volume: 5.411567612469298 Current Cell: [[2.04455587e+01 0.00000000e+00 0.00000000e+00] [1.02160569e-06 2.04455563e+01 0.00000000e+00] [3.12483492e-05 3.93888348e-06 2.04455547e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:05 -1421.054535* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102253 Iterations: 170 Function evaluations: 366 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:21 -1421.054535* 0.0010 FIRE: 1 18:59:22 -1421.054535* 0.0009 FIRE: 2 18:59:22 -1421.054536* 0.0008 FIRE: 3 18:59:22 -1421.054538* 0.0007 FIRE: 4 18:59:22 -1421.054539* 0.0005 FIRE: 5 18:59:22 -1421.054540* 0.0003 FIRE: 6 18:59:22 -1421.054541* 0.0003 FIRE: 7 18:59:22 -1421.054542* 0.0005 FIRE: 8 18:59:22 -1421.054543* 0.0005 FIRE: 9 18:59:22 -1421.054543* 0.0005 FIRE: 10 18:59:22 -1421.054544* 0.0004 FIRE: 11 18:59:22 -1421.054545* 0.0002 FIRE: 12 18:59:22 -1421.054545* 0.0001 FIRE: 13 18:59:22 -1421.054545* 0.0003 FIRE: 14 18:59:22 -1421.054545* 0.0003 FIRE: 15 18:59:22 -1421.054545* 0.0003 FIRE: 16 18:59:22 -1421.054545* 0.0002 FIRE: 17 18:59:22 -1421.054545* 0.0002 FIRE: 18 18:59:22 -1421.054545* 0.0001 FIRE: 19 18:59:22 -1421.054545* 0.0001 FIRE: 20 18:59:22 -1421.054545* 0.0001 Optimization terminated successfully. Current function value: 1.102242 Iterations: 208 Function evaluations: 481 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1022419624314352 Vacancy Formation Energy (unrelaxed): 1.1387547812391858 Unrelaxed Cell Volume: 8552.0791553407 Relaxed Cell Volume: 8546.66758772823 Relaxation Volume: 5.411567612469298 Relaxed Cell Vector: [20.445558826711498, 1.2558343569383052e-06, 20.445559409036093, 6.938681860089121e-07, 5.416081686507588e-06, 20.445559131629814] Unrelaxed Cell Vector: [20.44987089931965, 0.0, 20.44987089931965, 0.0, 0.0, 20.44987089931965] Relaxed Cell: [[2.04455588e+01 0.00000000e+00 0.00000000e+00] [1.25583436e-06 2.04455594e+01 0.00000000e+00] [6.93868186e-07 5.41608169e-06 2.04455591e+01]] Unrelaxed Cell: [[20.4498709 0. 0. ] [ 0. 20.4498709 0. ] [ 0. 0. 20.4498709]] Supercell Size: 6 Unrelaxed Cell: [[24.53984508 0. 0. ] [ 0. 24.53984508 0. ] [ 0. 0. 24.53984508]] Unrelaxed Cell Vector: [24.53984507918358, 0.0, 24.53984507918358, 0.0, 0.0, 24.53984507918358] Unrelaxed Cell Energy: -2462.411752173379 Energy of Unrelaxed Cell With Vacancy: -2462.411752173379 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:42 -2458.422984* 0.1339 FIRE: 1 18:59:42 -2458.425192* 0.1281 FIRE: 2 18:59:42 -2458.429258* 0.1167 FIRE: 3 18:59:42 -2458.434550* 0.1003 FIRE: 4 18:59:42 -2458.440269* 0.0797 FIRE: 5 18:59:42 -2458.445604* 0.0561 FIRE: 6 18:59:42 -2458.449894* 0.0310 FIRE: 7 18:59:42 -2458.452767* 0.0250 FIRE: 8 18:59:42 -2458.454326* 0.0207 FIRE: 9 18:59:42 -2458.454625* 0.0359 FIRE: 10 18:59:42 -2458.454724* 0.0350 FIRE: 11 18:59:42 -2458.454917* 0.0334 FIRE: 12 18:59:42 -2458.455187* 0.0310 FIRE: 13 18:59:42 -2458.455516* 0.0280 FIRE: 14 18:59:42 -2458.455879* 0.0242 FIRE: 15 18:59:42 -2458.456252* 0.0200 FIRE: 16 18:59:42 -2458.456610* 0.0153 FIRE: 17 18:59:42 -2458.456963* 0.0098 FIRE: 18 18:59:42 -2458.457278* 0.0071 FIRE: 19 18:59:42 -2458.457520* 0.0060 FIRE: 20 18:59:42 -2458.457674* 0.0091 FIRE: 21 18:59:42 -2458.457760* 0.0141 FIRE: 22 18:59:42 -2458.457824* 0.0173 FIRE: 23 18:59:42 -2458.457919* 0.0182 FIRE: 24 18:59:42 -2458.458073* 0.0164 FIRE: 25 18:59:42 -2458.458272* 0.0119 FIRE: 26 18:59:42 -2458.458449* 0.0052 FIRE: 27 18:59:42 -2458.458528* 0.0036 FIRE: 28 18:59:42 -2458.458539* 0.0034 FIRE: 29 18:59:42 -2458.458561* 0.0030 FIRE: 30 18:59:42 -2458.458589* 0.0026 FIRE: 31 18:59:42 -2458.458620* 0.0022 FIRE: 32 18:59:42 -2458.458649* 0.0017 FIRE: 33 18:59:42 -2458.458673* 0.0013 FIRE: 34 18:59:42 -2458.458690* 0.0010 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102408 Iterations: 260 Function evaluations: 513 Current VFE: 1.1024084262030556 Energy of Supercell: -2462.411752173379 Unrelaxed Cell Volume: 14777.992780428716 Current Relaxed Cell Volume: 14772.589718009143 Current Relaxation Volume: 5.4030624195729615 Current Cell: [[2.45368543e+01 0.00000000e+00 0.00000000e+00] [6.58085402e-05 2.45368549e+01 0.00000000e+00] [4.97015484e-05 4.30597675e-05 2.45368528e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:11 -2458.459330* 0.0015 FIRE: 1 19:00:11 -2458.459332* 0.0014 FIRE: 2 19:00:11 -2458.459336* 0.0012 FIRE: 3 19:00:11 -2458.459341* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102398 Iterations: 254 Function evaluations: 496 Current VFE: 1.102397877308249 Energy of Supercell: -2462.411752173379 Unrelaxed Cell Volume: 14777.992780428716 Current Relaxed Cell Volume: 14772.587149205483 Current Relaxation Volume: 5.405631223233286 Current Cell: [[ 2.45368529e+01 0.00000000e+00 0.00000000e+00] [ 5.68013238e-07 2.45368520e+01 0.00000000e+00] [-2.44227062e-07 9.97208545e-08 2.45368528e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:32 -2458.459341* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102398 Iterations: 113 Function evaluations: 283 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:37 -2458.459341* 0.0009 FIRE: 1 19:00:37 -2458.459342* 0.0009 FIRE: 2 19:00:37 -2458.459344* 0.0007 FIRE: 3 19:00:37 -2458.459348* 0.0007 FIRE: 4 19:00:37 -2458.459352* 0.0007 FIRE: 5 19:00:37 -2458.459356* 0.0006 FIRE: 6 19:00:37 -2458.459360* 0.0005 FIRE: 7 19:00:37 -2458.459363* 0.0004 FIRE: 8 19:00:37 -2458.459366* 0.0005 FIRE: 9 19:00:37 -2458.459368* 0.0006 FIRE: 10 19:00:37 -2458.459369* 0.0005 FIRE: 11 19:00:37 -2458.459369* 0.0005 FIRE: 12 19:00:37 -2458.459369* 0.0005 FIRE: 13 19:00:37 -2458.459369* 0.0005 FIRE: 14 19:00:37 -2458.459369* 0.0004 FIRE: 15 19:00:37 -2458.459369* 0.0004 FIRE: 16 19:00:37 -2458.459369* 0.0003 FIRE: 17 19:00:37 -2458.459369* 0.0003 FIRE: 18 19:00:37 -2458.459370* 0.0002 FIRE: 19 19:00:37 -2458.459370* 0.0001 FIRE: 20 19:00:37 -2458.459370* 0.0001 Optimization terminated successfully. Current function value: 1.102369 Iterations: 179 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.102368834533081 Vacancy Formation Energy (unrelaxed): 1.1387547812332741 Unrelaxed Cell Volume: 14777.992780428716 Relaxed Cell Volume: 14772.587149205483 Relaxation Volume: 5.405631223233286 Relaxed Cell Vector: [24.536853046565724, 5.55052347889337e-07, 24.536852501411587, -2.415170943055102e-07, 1.0391727384224883e-07, 24.536851517137094] Unrelaxed Cell Vector: [24.53984507918358, 0.0, 24.53984507918358, 0.0, 0.0, 24.53984507918358] Relaxed Cell: [[ 2.45368530e+01 0.00000000e+00 0.00000000e+00] [ 5.55052348e-07 2.45368525e+01 0.00000000e+00] [-2.41517094e-07 1.03917274e-07 2.45368515e+01]] Unrelaxed Cell: [[24.53984508 0. 0. ] [ 0. 24.53984508 0. ] [ 0. 0. 24.53984508]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1387547812428238, 1.1387547812391858, 1.1387547812332741] Formation Energy By Size: [1.1019560020591825, 1.1022419624314352, 1.102368834533081] Relaxation Volume By Size: [5.407532430930587, 5.411567612469298, 5.405631223233286] [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: [1.13875478 1.13875478] Fitting Results: (array([1.13875478e+00, 4.77102187e-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, -0.037503 ]), 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: [5.40753243 5.41156761] Fitting Results: (array([ 5.41580125, -0.52920414]), 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: [1.13875478 1.13875478] Fitting Results: (array([1.13875478e+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 1.10236883] Fitting Results: (array([ 1.10254311, -0.03764337]), 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: [5.41156761 5.40563122] Fitting Results: (array([5.39747684, 1.76134626]), 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: [1.13875478 1.13875478 1.13875478] Fitting Results: (array([1.13875478e+00, 8.01828686e-10]), array([5.65581098e-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: [1.101956 1.10224196 1.10236883] Fitting Results: (array([ 1.10254248, -0.0375387 ]), array([6.83483486e-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: [5.40753243 5.41156761 5.40563122] Fitting Results: (array([5.40774197, 0.0532781 ]), array([1.81991807e-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: [1.13875478 1.13875478 1.13875478] Fitting Results: (array([ 1.13875478e+00, 7.29207415e-09, -2.25318522e-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 1.10236883] Fitting Results: (array([ 1.10254402, -0.03825217, 0.00247693]), 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: [5.40753243 5.41156761 5.40563122] Fitting Results: (array([ 5.3826717 , 11.69559983, -40.41805107]), 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: [1.13875478 1.13875478 1.13875478] Fitting Results: (array([ 1.13875478e+00, 4.22741536e-09, -4.35542097e-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 1.10236883] Fitting Results: (array([ 1.10254375, -0.03791527, 0.00478792]), 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: [5.40753243 5.41156761 5.40563122] Fitting Results: (array([ 5.38698341, 6.1981585 , -78.12834279]), 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: [1.13875478 1.13875478 1.13875478] Fitting Results: (array([ 1.13875478e+00, 3.22072831e-09, -1.16131895e-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 1.10236883] Fitting Results: (array([ 1.10254358, -0.03780461, 0.01276639]), 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: [5.40753243 5.41156761 5.40563122] Fitting Results: (array([ 5.3897613 , 4.39234477, -208.31953048]), 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: [[1.1387547812353682, 1.138754781225154], [1.1387547812308758], [1.1387547812169008], [1.1387547812193042], [1.1387547812208523]] Formation Energy Fits By Size: [[1.1025419864285524, 1.1025431093979796], [1.1025424803228758], [1.1025440166977816], [1.1025437524638944], [1.1025435822272114]] Relaxation Volume Fits By Size: [[5.41580124555909, 5.397476842414589], [5.407741971212934], [5.382671695503135], [5.386983414200411], [5.389761304248478]] [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" 1.138754781225154 "source-unit" "eV" "source-std-uncert-value" 2.9042775167910157e-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" 4.08997417986393 "source-unit" "angstrom" } "host-b" { "source-value" 4.08997417986393 "source-unit" "angstrom" } "host-c" { "source-value" 4.08997417986393 "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" 2.850013602054006 "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" 4.08997417986393 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08997417986393 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08997417986393 "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" 1.1025431093979796 "source-unit" "eV" "source-std-uncert-value" 2.9056943789468626e-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" 4.08997417986393 "source-unit" "angstrom" } "host-b" { "source-value" 4.08997417986393 "source-unit" "angstrom" } "host-c" { "source-value" 4.08997417986393 "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" 2.850013602054006 "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" 4.08997417986393 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08997417986393 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08997417986393 "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" 5.397476842414589 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01481057000432242 } "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" 4.08997417986393 "source-unit" "angstrom" } "host-b" { "source-value" 4.08997417986393 "source-unit" "angstrom" } "host-c" { "source-value" 4.08997417986393 "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" ] } } ]