Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Au fcc EAM_Dynamo_NormanStarikovStegailov_2012_Au__MO_592431957881_000 [4.068500626087188] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.2740025 0. 0. ] [ 0. 16.2740025 0. ] [ 0. 0. 16.2740025]] Unrelaxed Cell Vector: [16.27400250434875, 0.0, 16.27400250434875, 0.0, 0.0, 16.27400250434875] Unrelaxed Cell Energy: -1100.636878946683 Energy of Unrelaxed Cell With Vacancy: -1100.636878946683 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:14 -1095.009447* 0.2614 FIRE: 1 13:31:14 -1095.017888* 0.2460 FIRE: 2 13:31:14 -1095.032966* 0.2162 FIRE: 3 13:31:14 -1095.051519* 0.1736 FIRE: 4 13:31:14 -1095.069745* 0.1211 FIRE: 5 13:31:14 -1095.084198* 0.0621 FIRE: 6 13:31:14 -1095.092669* 0.0477 FIRE: 7 13:31:14 -1095.095187* 0.0486 FIRE: 8 13:31:14 -1095.095400* 0.0474 FIRE: 9 13:31:14 -1095.095810* 0.0450 FIRE: 10 13:31:14 -1095.096387* 0.0414 FIRE: 11 13:31:14 -1095.097088* 0.0367 FIRE: 12 13:31:14 -1095.097861* 0.0310 FIRE: 13 13:31:14 -1095.098653* 0.0246 FIRE: 14 13:31:15 -1095.099409* 0.0196 FIRE: 15 13:31:15 -1095.100147* 0.0153 FIRE: 16 13:31:15 -1095.100792* 0.0104 FIRE: 17 13:31:15 -1095.101267* 0.0090 FIRE: 18 13:31:15 -1095.101526* 0.0177 FIRE: 19 13:31:15 -1095.101592* 0.0243 FIRE: 20 13:31:15 -1095.101608* 0.0240 FIRE: 21 13:31:15 -1095.101639* 0.0233 FIRE: 22 13:31:15 -1095.101683* 0.0224 FIRE: 23 13:31:15 -1095.101739* 0.0212 FIRE: 24 13:31:15 -1095.101802* 0.0197 FIRE: 25 13:31:15 -1095.101870* 0.0179 FIRE: 26 13:31:15 -1095.101939* 0.0160 FIRE: 27 13:31:15 -1095.102013* 0.0136 FIRE: 28 13:31:15 -1095.102087* 0.0107 FIRE: 29 13:31:15 -1095.102153* 0.0074 FIRE: 30 13:31:15 -1095.102202* 0.0037 FIRE: 31 13:31:15 -1095.102229* 0.0038 FIRE: 32 13:31:15 -1095.102234* 0.0043 FIRE: 33 13:31:15 -1095.102235* 0.0043 FIRE: 34 13:31:15 -1095.102237* 0.0042 FIRE: 35 13:31:15 -1095.102240* 0.0041 FIRE: 36 13:31:15 -1095.102245* 0.0039 FIRE: 37 13:31:15 -1095.102250* 0.0037 FIRE: 38 13:31:15 -1095.102255* 0.0035 FIRE: 39 13:31:15 -1095.102261* 0.0032 FIRE: 40 13:31:15 -1095.102267* 0.0029 FIRE: 41 13:31:15 -1095.102274* 0.0025 FIRE: 42 13:31:15 -1095.102281* 0.0020 FIRE: 43 13:31:15 -1095.102288* 0.0015 FIRE: 44 13:31:15 -1095.102293* 0.0013 FIRE: 45 13:31:15 -1095.102297* 0.0015 FIRE: 46 13:31:15 -1095.102299* 0.0021 FIRE: 47 13:31:15 -1095.102301* 0.0024 FIRE: 48 13:31:15 -1095.102301* 0.0025 FIRE: 49 13:31:15 -1095.102302* 0.0025 FIRE: 50 13:31:15 -1095.102302* 0.0024 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.230372 Iterations: 183 Function evaluations: 411 Current VFE: 1.2303723696625184 Energy of Supercell: -1100.636878946683 Unrelaxed Cell Volume: 4310.058208602592 Current Relaxed Cell Volume: 4304.175699460037 Current Relaxation Volume: 5.882509142554227 Current Cell: [[ 1.62665949e+01 0.00000000e+00 0.00000000e+00] [ 9.14867830e-05 1.62665944e+01 0.00000000e+00] [ 6.38838973e-05 -5.40286079e-06 1.62665969e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:19 -1095.107144* 0.0064 FIRE: 1 13:31:19 -1095.107150* 0.0058 FIRE: 2 13:31:19 -1095.107159* 0.0048 FIRE: 3 13:31:19 -1095.107169* 0.0034 FIRE: 4 13:31:19 -1095.107176* 0.0017 FIRE: 5 13:31:19 -1095.107178* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.230338 Iterations: 336 Function evaluations: 611 Current VFE: 1.2303384760034533 Energy of Supercell: -1100.636878946683 Unrelaxed Cell Volume: 4310.058208602592 Current Relaxed Cell Volume: 4304.149876194093 Current Relaxation Volume: 5.908332408498609 Current Cell: [[ 1.62665627e+01 0.00000000e+00 0.00000000e+00] [ 3.48922154e-07 1.62665629e+01 0.00000000e+00] [ 1.29793537e-06 -1.30590185e-05 1.62665630e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:23 -1095.107178* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.230338 Iterations: 156 Function evaluations: 350 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:32 -1095.107178* 0.0009 FIRE: 1 13:31:32 -1095.107178* 0.0008 FIRE: 2 13:31:32 -1095.107178* 0.0007 FIRE: 3 13:31:32 -1095.107179* 0.0005 FIRE: 4 13:31:32 -1095.107179* 0.0003 FIRE: 5 13:31:32 -1095.107180* 0.0004 FIRE: 6 13:31:32 -1095.107180* 0.0004 FIRE: 7 13:31:32 -1095.107180* 0.0004 FIRE: 8 13:31:32 -1095.107180* 0.0003 FIRE: 9 13:31:32 -1095.107180* 0.0002 FIRE: 10 13:31:32 -1095.107180* 0.0002 FIRE: 11 13:31:32 -1095.107180* 0.0002 FIRE: 12 13:31:32 -1095.107180* 0.0002 FIRE: 13 13:31:32 -1095.107180* 0.0002 FIRE: 14 13:31:32 -1095.107180* 0.0002 FIRE: 15 13:31:32 -1095.107180* 0.0001 FIRE: 16 13:31:32 -1095.107180* 0.0001 FIRE: 17 13:31:32 -1095.107180* 0.0001 FIRE: 18 13:31:32 -1095.107180* 0.0001 FIRE: 19 13:31:32 -1095.107180* 0.0001 FIRE: 20 13:31:32 -1095.107180* 0.0000 Optimization terminated successfully. Current function value: 1.230336 Iterations: 216 Function evaluations: 478 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.2303357416869858 Vacancy Formation Energy (unrelaxed): 1.328068806274814 Unrelaxed Cell Volume: 4310.058208602592 Relaxed Cell Volume: 4304.149876194093 Relaxation Volume: 5.908332408498609 Relaxed Cell Vector: [16.26656432271229, 1.0347321753930823e-07, 16.266562644641297, 2.0252142246798113e-06, -4.6321325225976337e-07, 16.266563600502515] Unrelaxed Cell Vector: [16.27400250434875, 0.0, 16.27400250434875, 0.0, 0.0, 16.27400250434875] Relaxed Cell: [[ 1.62665643e+01 0.00000000e+00 0.00000000e+00] [ 1.03473218e-07 1.62665626e+01 0.00000000e+00] [ 2.02521422e-06 -4.63213252e-07 1.62665636e+01]] Unrelaxed Cell: [[16.2740025 0. 0. ] [ 0. 16.2740025 0. ] [ 0. 0. 16.2740025]] Supercell Size: 5 Unrelaxed Cell: [[20.34250313 0. 0. ] [ 0. 20.34250313 0. ] [ 0. 0. 20.34250313]] Unrelaxed Cell Vector: [20.342503130435936, 0.0, 20.342503130435936, 0.0, 0.0, 20.342503130435936] Unrelaxed Cell Energy: -2149.6814041927555 Energy of Unrelaxed Cell With Vacancy: -2149.6814041927555 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:41 -2144.053973* 0.2614 FIRE: 1 13:31:41 -2144.062413* 0.2460 FIRE: 2 13:31:41 -2144.077491* 0.2162 FIRE: 3 13:31:41 -2144.096044* 0.1736 FIRE: 4 13:31:41 -2144.114271* 0.1211 FIRE: 5 13:31:41 -2144.128726* 0.0621 FIRE: 6 13:31:41 -2144.137213* 0.0477 FIRE: 7 13:31:41 -2144.139795* 0.0486 FIRE: 8 13:31:41 -2144.140016* 0.0474 FIRE: 9 13:31:41 -2144.140442* 0.0449 FIRE: 10 13:31:41 -2144.141043* 0.0413 FIRE: 11 13:31:41 -2144.141778* 0.0367 FIRE: 12 13:31:41 -2144.142596* 0.0310 FIRE: 13 13:31:41 -2144.143444* 0.0246 FIRE: 14 13:31:41 -2144.144269* 0.0201 FIRE: 15 13:31:41 -2144.145102* 0.0159 FIRE: 16 13:31:41 -2144.145876* 0.0126 FIRE: 17 13:31:41 -2144.146524* 0.0104 FIRE: 18 13:31:41 -2144.147004* 0.0177 FIRE: 19 13:31:41 -2144.147332* 0.0247 FIRE: 20 13:31:41 -2144.147574* 0.0286 FIRE: 21 13:31:41 -2144.147814* 0.0284 FIRE: 22 13:31:41 -2144.148082* 0.0234 FIRE: 23 13:31:41 -2144.148304* 0.0138 FIRE: 24 13:31:41 -2144.148329* 0.0080 FIRE: 25 13:31:41 -2144.148351* 0.0078 FIRE: 26 13:31:41 -2144.148393* 0.0075 FIRE: 27 13:31:41 -2144.148450* 0.0070 FIRE: 28 13:31:41 -2144.148518* 0.0064 FIRE: 29 13:31:41 -2144.148589* 0.0057 FIRE: 30 13:31:41 -2144.148658* 0.0048 FIRE: 31 13:31:41 -2144.148719* 0.0039 FIRE: 32 13:31:41 -2144.148773* 0.0035 FIRE: 33 13:31:41 -2144.148814* 0.0033 FIRE: 34 13:31:41 -2144.148839* 0.0028 FIRE: 35 13:31:41 -2144.148848* 0.0025 FIRE: 36 13:31:42 -2144.148850* 0.0024 FIRE: 37 13:31:42 -2144.148852* 0.0024 FIRE: 38 13:31:42 -2144.148855* 0.0023 FIRE: 39 13:31:42 -2144.148860* 0.0023 FIRE: 40 13:31:42 -2144.148865* 0.0022 FIRE: 41 13:31:42 -2144.148870* 0.0020 FIRE: 42 13:31:42 -2144.148875* 0.0019 FIRE: 43 13:31:42 -2144.148880* 0.0017 FIRE: 44 13:31:42 -2144.148885* 0.0014 FIRE: 45 13:31:42 -2144.148889* 0.0011 FIRE: 46 13:31:42 -2144.148892* 0.0007 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.230747 Iterations: 273 Function evaluations: 538 Current VFE: 1.230747079440789 Energy of Supercell: -2149.6814041927555 Unrelaxed Cell Volume: 8418.082438676929 Current Relaxed Cell Volume: 8412.162797624283 Current Relaxation Volume: 5.919641052645602 Current Cell: [[2.03377342e+01 0.00000000e+00 0.00000000e+00] [1.96666887e-05 2.03377336e+01 0.00000000e+00] [1.52204549e-05 1.76772223e-05 2.03377333e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:04 -2144.151294* 0.0014 FIRE: 1 13:32:05 -2144.151296* 0.0013 FIRE: 2 13:32:05 -2144.151298* 0.0010 FIRE: 3 13:32:05 -2144.151300* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.230741 Iterations: 128 Function evaluations: 317 Current VFE: 1.230740918403626 Energy of Supercell: -2149.6814041927555 Unrelaxed Cell Volume: 8418.082438676929 Current Relaxed Cell Volume: 8412.156764562267 Current Relaxation Volume: 5.925674114661888 Current Cell: [[2.03377288e+01 0.00000000e+00 0.00000000e+00] [1.92808088e-05 2.03377288e+01 0.00000000e+00] [1.56378224e-05 1.78224729e-05 2.03377289e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:17 -2144.151300* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.230741 Iterations: 202 Function evaluations: 411 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:32 -2144.151300* 0.0007 FIRE: 1 13:32:32 -2144.151301* 0.0006 FIRE: 2 13:32:32 -2144.151302* 0.0006 FIRE: 3 13:32:32 -2144.151304* 0.0005 FIRE: 4 13:32:33 -2144.151305* 0.0004 FIRE: 5 13:32:33 -2144.151307* 0.0003 FIRE: 6 13:32:33 -2144.151308* 0.0003 FIRE: 7 13:32:33 -2144.151309* 0.0005 FIRE: 8 13:32:33 -2144.151310* 0.0005 FIRE: 9 13:32:33 -2144.151311* 0.0005 FIRE: 10 13:32:33 -2144.151311* 0.0003 FIRE: 11 13:32:33 -2144.151311* 0.0002 FIRE: 12 13:32:33 -2144.151311* 0.0002 FIRE: 13 13:32:33 -2144.151311* 0.0002 FIRE: 14 13:32:33 -2144.151311* 0.0001 FIRE: 15 13:32:33 -2144.151311* 0.0001 FIRE: 16 13:32:33 -2144.151311* 0.0001 FIRE: 17 13:32:33 -2144.151311* 0.0001 FIRE: 18 13:32:33 -2144.151311* 0.0001 FIRE: 19 13:32:33 -2144.151311* 0.0000 FIRE: 20 13:32:33 -2144.151311* 0.0000 Optimization terminated successfully. Current function value: 1.230730 Iterations: 201 Function evaluations: 465 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.2307299367307678 Vacancy Formation Energy (unrelaxed): 1.328068806255942 Unrelaxed Cell Volume: 8418.082438676929 Relaxed Cell Volume: 8412.156764562267 Relaxation Volume: 5.925674114661888 Relaxed Cell Vector: [20.337713020371723, 1.9102871401610945e-05, 20.337712203618118, 1.6146672116533718e-05, 1.7808371042034584e-05, 20.337713588670958] Unrelaxed Cell Vector: [20.342503130435936, 0.0, 20.342503130435936, 0.0, 0.0, 20.342503130435936] Relaxed Cell: [[2.03377130e+01 0.00000000e+00 0.00000000e+00] [1.91028714e-05 2.03377122e+01 0.00000000e+00] [1.61466721e-05 1.78083710e-05 2.03377136e+01]] Unrelaxed Cell: [[20.34250313 0. 0. ] [ 0. 20.34250313 0. ] [ 0. 0. 20.34250313]] Supercell Size: 6 Unrelaxed Cell: [[24.41100376 0. 0. ] [ 0. 24.41100376 0. ] [ 0. 0. 24.41100376]] Unrelaxed Cell Vector: [24.411003756523126, 0.0, 24.411003756523126, 0.0, 0.0, 24.411003756523126] Unrelaxed Cell Energy: -3714.6494664438933 Energy of Unrelaxed Cell With Vacancy: -3714.6494664438933 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:50 -3709.022035* 0.2614 FIRE: 1 13:32:50 -3709.030476* 0.2460 FIRE: 2 13:32:50 -3709.045554* 0.2162 FIRE: 3 13:32:50 -3709.064106* 0.1736 FIRE: 4 13:32:50 -3709.082333* 0.1211 FIRE: 5 13:32:50 -3709.096789* 0.0621 FIRE: 6 13:32:50 -3709.105276* 0.0477 FIRE: 7 13:32:50 -3709.107859* 0.0486 FIRE: 8 13:32:50 -3709.108080* 0.0474 FIRE: 9 13:32:50 -3709.108507* 0.0449 FIRE: 10 13:32:50 -3709.109109* 0.0413 FIRE: 11 13:32:50 -3709.109846* 0.0367 FIRE: 12 13:32:50 -3709.110666* 0.0310 FIRE: 13 13:32:50 -3709.111518* 0.0246 FIRE: 14 13:32:50 -3709.112349* 0.0201 FIRE: 15 13:32:50 -3709.113190* 0.0160 FIRE: 16 13:32:50 -3709.113979* 0.0127 FIRE: 17 13:32:50 -3709.114652* 0.0105 FIRE: 18 13:32:50 -3709.115173* 0.0177 FIRE: 19 13:32:50 -3709.115561* 0.0248 FIRE: 20 13:32:50 -3709.115890* 0.0288 FIRE: 21 13:32:50 -3709.116248* 0.0287 FIRE: 22 13:32:50 -3709.116660* 0.0238 FIRE: 23 13:32:50 -3709.117044* 0.0142 FIRE: 24 13:32:50 -3709.117217* 0.0066 FIRE: 25 13:32:50 -3709.117238* 0.0064 FIRE: 26 13:32:50 -3709.117276* 0.0061 FIRE: 27 13:32:50 -3709.117329* 0.0057 FIRE: 28 13:32:50 -3709.117393* 0.0051 FIRE: 29 13:32:50 -3709.117460* 0.0044 FIRE: 30 13:32:50 -3709.117527* 0.0037 FIRE: 31 13:32:50 -3709.117589* 0.0029 FIRE: 32 13:32:50 -3709.117646* 0.0028 FIRE: 33 13:32:50 -3709.117694* 0.0027 FIRE: 34 13:32:50 -3709.117727* 0.0023 FIRE: 35 13:32:50 -3709.117744* 0.0020 FIRE: 36 13:32:50 -3709.117746* 0.0023 FIRE: 37 13:32:50 -3709.117747* 0.0023 FIRE: 38 13:32:50 -3709.117749* 0.0022 FIRE: 39 13:32:50 -3709.117752* 0.0021 FIRE: 40 13:32:50 -3709.117756* 0.0020 FIRE: 41 13:32:50 -3709.117760* 0.0018 FIRE: 42 13:32:50 -3709.117765* 0.0016 FIRE: 43 13:32:50 -3709.117769* 0.0013 FIRE: 44 13:32:50 -3709.117773* 0.0010 FIRE: 45 13:32:50 -3709.117776* 0.0007 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.230954 Iterations: 376 Function evaluations: 675 Current VFE: 1.2309536676889365 Energy of Supercell: -3714.6494664438933 Unrelaxed Cell Volume: 14546.446454033718 Current Relaxed Cell Volume: 14540.480045362896 Current Relaxation Volume: 5.966408670821693 Current Cell: [[2.44076672e+01 0.00000000e+00 0.00000000e+00] [5.50414440e-05 2.44076630e+01 0.00000000e+00] [4.58052703e-05 4.59011744e-05 2.44076672e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:13 -3709.119150* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.230954 Iterations: 229 Function evaluations: 450 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:29 -3709.119150* 0.0006 FIRE: 1 13:33:29 -3709.119150* 0.0005 FIRE: 2 13:33:29 -3709.119151* 0.0004 FIRE: 3 13:33:29 -3709.119152* 0.0003 FIRE: 4 13:33:29 -3709.119152* 0.0002 FIRE: 5 13:33:29 -3709.119153* 0.0002 FIRE: 6 13:33:29 -3709.119153* 0.0002 FIRE: 7 13:33:29 -3709.119154* 0.0002 FIRE: 8 13:33:29 -3709.119154* 0.0002 FIRE: 9 13:33:29 -3709.119154* 0.0002 FIRE: 10 13:33:29 -3709.119154* 0.0001 FIRE: 11 13:33:29 -3709.119154* 0.0002 FIRE: 12 13:33:29 -3709.119155* 0.0002 FIRE: 13 13:33:29 -3709.119155* 0.0002 FIRE: 14 13:33:29 -3709.119155* 0.0002 FIRE: 15 13:33:29 -3709.119155* 0.0002 FIRE: 16 13:33:29 -3709.119155* 0.0002 FIRE: 17 13:33:29 -3709.119155* 0.0001 FIRE: 18 13:33:29 -3709.119155* 0.0001 FIRE: 19 13:33:29 -3709.119155* 0.0001 FIRE: 20 13:33:29 -3709.119155* 0.0001 Optimization terminated successfully. Current function value: 1.230949 Iterations: 355 Function evaluations: 700 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2309487351562893 Vacancy Formation Energy (unrelaxed): 1.3280688062659465 Unrelaxed Cell Volume: 14546.446454033718 Relaxed Cell Volume: 14540.480045362896 Relaxation Volume: 5.966408670821693 Relaxed Cell Vector: [24.40766141396773, 1.720523191100166e-07, 24.40766234248725, -3.0465456431027315e-07, -1.1564390456337144e-06, 24.40765962499121] Unrelaxed Cell Vector: [24.411003756523126, 0.0, 24.411003756523126, 0.0, 0.0, 24.411003756523126] Relaxed Cell: [[ 2.44076614e+01 0.00000000e+00 0.00000000e+00] [ 1.72052319e-07 2.44076623e+01 0.00000000e+00] [-3.04654564e-07 -1.15643905e-06 2.44076596e+01]] Unrelaxed Cell: [[24.41100376 0. 0. ] [ 0. 24.41100376 0. ] [ 0. 0. 24.41100376]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.328068806274814, 1.328068806255942, 1.3280688062659465] Formation Energy By Size: [1.2303357416869858, 1.2307299367307678, 1.2309487351562893] Relaxation Volume By Size: [5.908332408498609, 5.925674114661888, 5.966408670821693] [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: [1.32806881 1.32806881] Fitting Results: (array([1.32806881e+00, 2.47500108e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.23033574 1.23072994] Fitting Results: (array([ 1.23114352, -0.05169771]), 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: [5.90833241 5.92567411] Fitting Results: (array([ 5.94386869, -2.27432212]), 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: [1.32806881 1.32806881] Fitting Results: (array([ 1.32806881e+00, -2.96831328e-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: [1.23072994 1.23094874] Fitting Results: (array([ 1.23124928, -0.06491821]), 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: [5.92567411 5.96640867] Fitting Results: (array([ 6.02236273, -12.0860771 ]), 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: [1.32806881 1.32806881 1.32806881] Fitting Results: (array([1.32806881e+00, 1.09079559e-09]), array([1.02780537e-22]), 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: [1.23033574 1.23072994 1.23094874] Fitting Results: (array([ 1.23119003, -0.05505966]), array([6.06272858e-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: [5.90833241 5.92567411 5.96640867] Fitting Results: (array([ 5.97839123, -4.76943116]), array([0.00033394]), 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: [1.32806881 1.32806881 1.32806881] Fitting Results: (array([ 1.32806881e+00, -2.65766535e-08, 9.60516634e-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: [1.23033574 1.23072994 1.23094874] Fitting Results: (array([ 1.23133473, -0.12225633, 0.23328323]), 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: [5.90833241 5.92567411 5.96640867] Fitting Results: (array([ 6.08578176, -54.64024327, 173.13393984]), 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: [1.32806881 1.32806881 1.32806881] Fitting Results: (array([ 1.32806881e+00, -1.35122337e-08, 1.85668460e-07]), 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: [1.23033574 1.23072994 1.23094874] Fitting Results: (array([ 1.23130985, -0.09052642, 0.45093792]), 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: [5.90833241 5.92567411 5.96640867] Fitting Results: (array([ 6.06731217, -31.09151559, 334.66897695]), 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: [1.32806881 1.32806881 1.32806881] Fitting Results: (array([ 1.32806881e+00, -9.22079937e-09, 4.95061907e-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: [1.23033574 1.23072994 1.23094874] Fitting Results: (array([ 1.23129381, -0.0801037 , 1.20237 ]), 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: [5.90833241 5.92567411 5.96640867] Fitting Results: (array([ 6.05541285, -23.35616872, 892.35329526]), 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: [[1.3280688062361412, 1.3280688062796888], [1.3280688062552943], [1.3280688063148733], [1.328068806304627], [1.3280688062980244]] Formation Energy Fits By Size: [[1.2311435184160466, 1.2312492824440937], [1.2311900346005724], [1.2313347341753638], [1.2313098479766902], [1.2312938146664292]] Relaxation Volume Fits By Size: [[5.943868691620079, 6.022362731480766], [5.97839123496225], [6.08578175706357], [6.067312166724224], [6.0554128535273675]] [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" 1.3280688062796888 "source-unit" "eV" "source-std-uncert-value" 4.932532647342646e-06 } "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" 4.068500626087188 "source-unit" "angstrom" } "host-b" { "source-value" 4.068500626087188 "source-unit" "angstrom" } "host-c" { "source-value" 4.068500626087188 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.299362808385415 "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" 4.068500626087188 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.068500626087188 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.068500626087188 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.2312492824440937 "source-unit" "eV" "source-std-uncert-value" 8.559397324208163e-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" 4.068500626087188 "source-unit" "angstrom" } "host-b" { "source-value" 4.068500626087188 "source-unit" "angstrom" } "host-c" { "source-value" 4.068500626087188 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.299362808385415 "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" 4.068500626087188 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.068500626087188 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.068500626087188 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.022362731480766 "source-unit" "angstrom^3" "source-std-uncert-value" 0.06396800900843998 } "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" 4.068500626087188 "source-unit" "angstrom" } "host-b" { "source-value" 4.068500626087188 "source-unit" "angstrom" } "host-c" { "source-value" 4.068500626087188 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Au" ] } } ]