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: Cu fcc MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 [3.613315634429455] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45326254 0. 0. ] [ 0. 14.45326254 0. ] [ 0. 0. 14.45326254]] Unrelaxed Cell Vector: [14.45326253771782, 0.0, 14.45326253771782, 0.0, 0.0, 14.45326253771782] Unrelaxed Cell Energy: -906.240000046222 Energy of Unrelaxed Cell With Vacancy: -906.240000046222 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:59 -900.967143* 0.2322 FIRE: 1 19:09:59 -900.980264* 0.2121 FIRE: 2 19:09:59 -901.002414* 0.1740 FIRE: 3 19:10:00 -901.026987* 0.1236 FIRE: 4 19:10:00 -901.047386* 0.0841 FIRE: 5 19:10:00 -901.059549* 0.0432 FIRE: 6 19:10:00 -901.063547* 0.0534 FIRE: 7 19:10:00 -901.063931* 0.0521 FIRE: 8 19:10:00 -901.064661* 0.0497 FIRE: 9 19:10:00 -901.065665* 0.0460 FIRE: 10 19:10:00 -901.066846* 0.0414 FIRE: 11 19:10:00 -901.068095* 0.0359 FIRE: 12 19:10:00 -901.069303* 0.0298 FIRE: 13 19:10:00 -901.070377* 0.0232 FIRE: 14 19:10:00 -901.071334* 0.0162 FIRE: 15 19:10:00 -901.072077* 0.0188 FIRE: 16 19:10:00 -901.072575* 0.0207 FIRE: 17 19:10:00 -901.072894* 0.0262 FIRE: 18 19:10:00 -901.073160* 0.0299 FIRE: 19 19:10:00 -901.073472* 0.0294 FIRE: 20 19:10:00 -901.073819* 0.0240 FIRE: 21 19:10:00 -901.074052* 0.0139 FIRE: 22 19:10:00 -901.074085* 0.0135 FIRE: 23 19:10:00 -901.074148* 0.0129 FIRE: 24 19:10:00 -901.074235* 0.0119 FIRE: 25 19:10:00 -901.074338* 0.0107 FIRE: 26 19:10:00 -901.074449* 0.0092 FIRE: 27 19:10:00 -901.074556* 0.0075 FIRE: 28 19:10:00 -901.074652* 0.0057 FIRE: 29 19:10:00 -901.074736* 0.0037 FIRE: 30 19:10:00 -901.074795* 0.0027 FIRE: 31 19:10:00 -901.074820* 0.0053 FIRE: 32 19:10:00 -901.074812* 0.0073 FIRE: 33 19:10:00 -901.074814* 0.0072 FIRE: 34 19:10:00 -901.074817* 0.0071 FIRE: 35 19:10:00 -901.074822* 0.0068 FIRE: 36 19:10:00 -901.074828* 0.0064 FIRE: 37 19:10:00 -901.074835* 0.0060 FIRE: 38 19:10:00 -901.074842* 0.0055 FIRE: 39 19:10:00 -901.074850* 0.0049 FIRE: 40 19:10:00 -901.074857* 0.0041 FIRE: 41 19:10:00 -901.074865* 0.0033 FIRE: 42 19:10:00 -901.074872* 0.0023 FIRE: 43 19:10:00 -901.074877* 0.0011 FIRE: 44 19:10:00 -901.074879* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.624497 Iterations: 410 Function evaluations: 723 Current VFE: 1.6244968711903311 Energy of Supercell: -906.240000046222 Unrelaxed Cell Volume: 3019.2402645542043 Current Relaxed Cell Volume: 3017.030842841588 Current Relaxation Volume: 2.209421712616404 Current Cell: [[1.44497365e+01 0.00000000e+00 0.00000000e+00] [3.11633669e-05 1.44497369e+01 0.00000000e+00] [1.33881858e-05 1.64810107e-05 1.44497350e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:18 -901.075503* 0.0013 FIRE: 1 19:10:18 -901.075504* 0.0012 FIRE: 2 19:10:18 -901.075505* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.624495 Iterations: 317 Function evaluations: 577 Current VFE: 1.6244950122887758 Energy of Supercell: -906.240000046222 Unrelaxed Cell Volume: 3019.2402645542043 Current Relaxed Cell Volume: 3017.030192100668 Current Relaxation Volume: 2.2100724535362133 Current Cell: [[ 1.44497352e+01 0.00000000e+00 0.00000000e+00] [-7.23262179e-07 1.44497351e+01 0.00000000e+00] [ 5.14852730e-07 2.58286394e-07 1.44497350e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:39 -901.075505* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.624495 Iterations: 104 Function evaluations: 263 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:50 -901.075505* 0.0010 FIRE: 1 19:10:50 -901.075505* 0.0009 FIRE: 2 19:10:51 -901.075506* 0.0007 FIRE: 3 19:10:51 -901.075507* 0.0006 FIRE: 4 19:10:51 -901.075508* 0.0004 FIRE: 5 19:10:51 -901.075509* 0.0003 FIRE: 6 19:10:51 -901.075510* 0.0004 FIRE: 7 19:10:51 -901.075511* 0.0004 FIRE: 8 19:10:51 -901.075511* 0.0003 FIRE: 9 19:10:51 -901.075512* 0.0003 FIRE: 10 19:10:51 -901.075512* 0.0002 FIRE: 11 19:10:51 -901.075512* 0.0002 FIRE: 12 19:10:51 -901.075512* 0.0001 FIRE: 13 19:10:51 -901.075512* 0.0001 FIRE: 14 19:10:51 -901.075512* 0.0001 FIRE: 15 19:10:51 -901.075512* 0.0001 FIRE: 16 19:10:51 -901.075512* 0.0001 FIRE: 17 19:10:51 -901.075512* 0.0001 FIRE: 18 19:10:51 -901.075512* 0.0001 FIRE: 19 19:10:51 -901.075512* 0.0001 FIRE: 20 19:10:51 -901.075512* 0.0001 Optimization terminated successfully. Current function value: 1.624488 Iterations: 167 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.624487965399453 Vacancy Formation Energy (unrelaxed): 1.7328570200245395 Unrelaxed Cell Volume: 3019.2402645542043 Relaxed Cell Volume: 3017.030192100668 Relaxation Volume: 2.2100724535362133 Relaxed Cell Vector: [14.449728101362494, -7.383097533609388e-07, 14.449728005424046, 5.149973543206095e-07, 2.65682963529411e-07, 14.449728007660728] Unrelaxed Cell Vector: [14.45326253771782, 0.0, 14.45326253771782, 0.0, 0.0, 14.45326253771782] Relaxed Cell: [[ 1.44497281e+01 0.00000000e+00 0.00000000e+00] [-7.38309753e-07 1.44497280e+01 0.00000000e+00] [ 5.14997354e-07 2.65682964e-07 1.44497280e+01]] Unrelaxed Cell: [[14.45326254 0. 0. ] [ 0. 14.45326254 0. ] [ 0. 0. 14.45326254]] Supercell Size: 5 Unrelaxed Cell: [[18.06657817 0. 0. ] [ 0. 18.06657817 0. ] [ 0. 0. 18.06657817]] Unrelaxed Cell Vector: [18.066578172147274, 0.0, 18.066578172147274, 0.0, 0.0, 18.066578172147274] Unrelaxed Cell Energy: -1770.000000090337 Energy of Unrelaxed Cell With Vacancy: -1770.000000090337 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:05 -1764.727143* 0.2322 FIRE: 1 19:11:05 -1764.740265* 0.2120 FIRE: 2 19:11:05 -1764.762398* 0.1737 FIRE: 3 19:11:05 -1764.786927* 0.1235 FIRE: 4 19:11:05 -1764.807284* 0.0840 FIRE: 5 19:11:05 -1764.819515* 0.0444 FIRE: 6 19:11:05 -1764.823821* 0.0534 FIRE: 7 19:11:05 -1764.824228* 0.0521 FIRE: 8 19:11:05 -1764.825003* 0.0496 FIRE: 9 19:11:05 -1764.826070* 0.0459 FIRE: 10 19:11:05 -1764.827325* 0.0413 FIRE: 11 19:11:05 -1764.828654* 0.0357 FIRE: 12 19:11:05 -1764.829942* 0.0295 FIRE: 13 19:11:05 -1764.831090* 0.0229 FIRE: 14 19:11:05 -1764.832118* 0.0166 FIRE: 15 19:11:05 -1764.832927* 0.0192 FIRE: 16 19:11:05 -1764.833488* 0.0211 FIRE: 17 19:11:05 -1764.833878* 0.0267 FIRE: 18 19:11:05 -1764.834241* 0.0301 FIRE: 19 19:11:05 -1764.834692* 0.0291 FIRE: 20 19:11:05 -1764.835220* 0.0231 FIRE: 21 19:11:05 -1764.835642* 0.0122 FIRE: 22 19:11:05 -1764.835704* 0.0107 FIRE: 23 19:11:05 -1764.835738* 0.0104 FIRE: 24 19:11:06 -1764.835802* 0.0099 FIRE: 25 19:11:06 -1764.835888* 0.0091 FIRE: 26 19:11:06 -1764.835989* 0.0081 FIRE: 27 19:11:06 -1764.836094* 0.0069 FIRE: 28 19:11:06 -1764.836194* 0.0056 FIRE: 29 19:11:06 -1764.836283* 0.0043 FIRE: 30 19:11:06 -1764.836364* 0.0034 FIRE: 31 19:11:06 -1764.836432* 0.0036 FIRE: 32 19:11:06 -1764.836483* 0.0035 FIRE: 33 19:11:06 -1764.836517* 0.0028 FIRE: 34 19:11:06 -1764.836531* 0.0022 FIRE: 35 19:11:06 -1764.836533* 0.0022 FIRE: 36 19:11:06 -1764.836537* 0.0021 FIRE: 37 19:11:06 -1764.836542* 0.0020 FIRE: 38 19:11:06 -1764.836548* 0.0019 FIRE: 39 19:11:06 -1764.836554* 0.0018 FIRE: 40 19:11:06 -1764.836561* 0.0017 FIRE: 41 19:11:06 -1764.836567* 0.0015 FIRE: 42 19:11:06 -1764.836573* 0.0013 FIRE: 43 19:11:06 -1764.836578* 0.0010 FIRE: 44 19:11:06 -1764.836582* 0.0007 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.623092 Iterations: 436 Function evaluations: 780 Current VFE: 1.623092464917363 Energy of Supercell: -1770.000000090337 Unrelaxed Cell Volume: 5896.953641707434 Current Relaxed Cell Volume: 5894.7252507681715 Current Relaxation Volume: 2.228390939262681 Current Cell: [[1.80643025e+01 0.00000000e+00 0.00000000e+00] [2.88464765e-07 1.80643020e+01 0.00000000e+00] [6.59083212e-08 2.83884578e-08 1.80643020e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:52 -1764.836908* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.623092 Iterations: 109 Function evaluations: 271 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:10 -1764.836908* 0.0009 FIRE: 1 19:12:10 -1764.836908* 0.0008 FIRE: 2 19:12:10 -1764.836910* 0.0008 FIRE: 3 19:12:10 -1764.836912* 0.0007 FIRE: 4 19:12:10 -1764.836914* 0.0005 FIRE: 5 19:12:10 -1764.836916* 0.0004 FIRE: 6 19:12:10 -1764.836918* 0.0004 FIRE: 7 19:12:10 -1764.836919* 0.0004 FIRE: 8 19:12:10 -1764.836921* 0.0003 FIRE: 9 19:12:10 -1764.836923* 0.0003 FIRE: 10 19:12:10 -1764.836924* 0.0003 FIRE: 11 19:12:10 -1764.836925* 0.0003 FIRE: 12 19:12:10 -1764.836925* 0.0002 FIRE: 13 19:12:10 -1764.836925* 0.0002 FIRE: 14 19:12:11 -1764.836925* 0.0002 FIRE: 15 19:12:11 -1764.836926* 0.0001 FIRE: 16 19:12:11 -1764.836926* 0.0001 FIRE: 17 19:12:11 -1764.836926* 0.0001 FIRE: 18 19:12:11 -1764.836926* 0.0001 FIRE: 19 19:12:11 -1764.836926* 0.0001 FIRE: 20 19:12:11 -1764.836926* 0.0001 Optimization terminated successfully. Current function value: 1.623074 Iterations: 171 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.6230742872182873 Vacancy Formation Energy (unrelaxed): 1.7328570200265858 Unrelaxed Cell Volume: 5896.953641707434 Relaxed Cell Volume: 5894.7252507681715 Relaxation Volume: 2.228390939262681 Relaxed Cell Vector: [18.064294231834054, 2.957579070034541e-07, 18.064294134207294, 6.592095472726904e-08, 2.919976064655378e-08, 18.06429446821713] Unrelaxed Cell Vector: [18.066578172147274, 0.0, 18.066578172147274, 0.0, 0.0, 18.066578172147274] Relaxed Cell: [[1.80642942e+01 0.00000000e+00 0.00000000e+00] [2.95757907e-07 1.80642941e+01 0.00000000e+00] [6.59209547e-08 2.91997606e-08 1.80642945e+01]] Unrelaxed Cell: [[18.06657817 0. 0. ] [ 0. 18.06657817 0. ] [ 0. 0. 18.06657817]] Supercell Size: 6 Unrelaxed Cell: [[21.67989381 0. 0. ] [ 0. 21.67989381 0. ] [ 0. 0. 21.67989381]] Unrelaxed Cell Vector: [21.67989380657673, 0.0, 21.67989380657673, 0.0, 0.0, 21.67989380657673] Unrelaxed Cell Energy: -3058.5600001564762 Energy of Unrelaxed Cell With Vacancy: -3058.5600001564762 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:37 -3053.287143* 0.2322 FIRE: 1 19:12:37 -3053.300265* 0.2120 FIRE: 2 19:12:37 -3053.322398* 0.1737 FIRE: 3 19:12:37 -3053.346926* 0.1235 FIRE: 4 19:12:37 -3053.367285* 0.0840 FIRE: 5 19:12:37 -3053.379523* 0.0443 FIRE: 6 19:12:38 -3053.383839* 0.0534 FIRE: 7 19:12:38 -3053.384247* 0.0521 FIRE: 8 19:12:38 -3053.385022* 0.0496 FIRE: 9 19:12:38 -3053.386089* 0.0459 FIRE: 10 19:12:38 -3053.387346* 0.0412 FIRE: 11 19:12:38 -3053.388678* 0.0357 FIRE: 12 19:12:38 -3053.389970* 0.0295 FIRE: 13 19:12:38 -3053.391125* 0.0229 FIRE: 14 19:12:38 -3053.392165* 0.0166 FIRE: 15 19:12:38 -3053.392993* 0.0192 FIRE: 16 19:12:38 -3053.393584* 0.0210 FIRE: 17 19:12:38 -3053.394012* 0.0266 FIRE: 18 19:12:38 -3053.394419* 0.0300 FIRE: 19 19:12:38 -3053.394913* 0.0289 FIRE: 20 19:12:38 -3053.395474* 0.0229 FIRE: 21 19:12:38 -3053.395912* 0.0120 FIRE: 22 19:12:38 -3053.395976* 0.0103 FIRE: 23 19:12:38 -3053.396010* 0.0101 FIRE: 24 19:12:38 -3053.396075* 0.0096 FIRE: 25 19:12:38 -3053.396164* 0.0088 FIRE: 26 19:12:38 -3053.396267* 0.0078 FIRE: 27 19:12:38 -3053.396375* 0.0067 FIRE: 28 19:12:38 -3053.396479* 0.0055 FIRE: 29 19:12:39 -3053.396572* 0.0042 FIRE: 30 19:12:39 -3053.396659* 0.0034 FIRE: 31 19:12:39 -3053.396734* 0.0035 FIRE: 32 19:12:39 -3053.396797* 0.0035 FIRE: 33 19:12:39 -3053.396847* 0.0029 FIRE: 34 19:12:39 -3053.396881* 0.0023 FIRE: 35 19:12:39 -3053.396894* 0.0026 FIRE: 36 19:12:39 -3053.396897* 0.0026 FIRE: 37 19:12:39 -3053.396901* 0.0025 FIRE: 38 19:12:39 -3053.396907* 0.0024 FIRE: 39 19:12:39 -3053.396914* 0.0023 FIRE: 40 19:12:39 -3053.396922* 0.0021 FIRE: 41 19:12:39 -3053.396931* 0.0019 FIRE: 42 19:12:39 -3053.396939* 0.0017 FIRE: 43 19:12:39 -3053.396948* 0.0014 FIRE: 44 19:12:39 -3053.396956* 0.0011 FIRE: 45 19:12:39 -3053.396963* 0.0011 FIRE: 46 19:12:39 -3053.396968* 0.0011 FIRE: 47 19:12:40 -3053.396972* 0.0011 FIRE: 48 19:12:40 -3053.396976* 0.0011 FIRE: 49 19:12:40 -3053.396980* 0.0011 FIRE: 50 19:12:40 -3053.396984* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.622825 Iterations: 401 Function evaluations: 722 Current VFE: 1.6228253098556706 Energy of Supercell: -3058.5600001564762 Unrelaxed Cell Volume: 10189.935892870437 Current Relaxed Cell Volume: 10187.69856163746 Current Relaxation Volume: 2.2373312329764303 Current Cell: [[ 2.16783069e+01 0.00000000e+00 0.00000000e+00] [-3.13429213e-07 2.16783067e+01 0.00000000e+00] [-1.69968019e-08 -3.02244328e-08 2.16783073e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:30 -3053.397175* 0.0010 FIRE: 1 19:13:30 -3053.397176* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.622824 Iterations: 123 Function evaluations: 289 Current VFE: 1.6228240473374171 Energy of Supercell: -3058.5600001564762 Unrelaxed Cell Volume: 10189.935892870437 Current Relaxed Cell Volume: 10187.698276568877 Current Relaxation Volume: 2.237616301559683 Current Cell: [[ 2.16783067e+01 0.00000000e+00 0.00000000e+00] [-3.13355918e-07 2.16783067e+01 0.00000000e+00] [-1.72347334e-08 -3.08970854e-08 2.16783069e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:55 -3053.397176* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.622824 Iterations: 114 Function evaluations: 278 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:14:18 -3053.397176* 0.0010 FIRE: 1 19:14:18 -3053.397177* 0.0009 FIRE: 2 19:14:18 -3053.397179* 0.0008 FIRE: 3 19:14:19 -3053.397182* 0.0007 FIRE: 4 19:14:19 -3053.397184* 0.0006 FIRE: 5 19:14:19 -3053.397186* 0.0004 FIRE: 6 19:14:19 -3053.397187* 0.0003 FIRE: 7 19:14:19 -3053.397188* 0.0004 FIRE: 8 19:14:19 -3053.397189* 0.0005 FIRE: 9 19:14:19 -3053.397190* 0.0005 FIRE: 10 19:14:19 -3053.397191* 0.0004 FIRE: 11 19:14:19 -3053.397193* 0.0004 FIRE: 12 19:14:19 -3053.397194* 0.0004 FIRE: 13 19:14:19 -3053.397194* 0.0004 FIRE: 14 19:14:20 -3053.397194* 0.0003 FIRE: 15 19:14:20 -3053.397194* 0.0003 FIRE: 16 19:14:20 -3053.397194* 0.0003 FIRE: 17 19:14:20 -3053.397194* 0.0002 FIRE: 18 19:14:20 -3053.397195* 0.0001 FIRE: 19 19:14:20 -3053.397195* 0.0001 FIRE: 20 19:14:20 -3053.397195* 0.0001 Optimization terminated successfully. Current function value: 1.622806 Iterations: 182 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.622805564934879 Vacancy Formation Energy (unrelaxed): 1.7328570200256763 Unrelaxed Cell Volume: 10189.935892870437 Relaxed Cell Volume: 10187.698276568877 Relaxation Volume: 2.237616301559683 Relaxed Cell Vector: [21.67830450662782, -3.2060054520221283e-07, 21.67830531641702, -1.7721890387045772e-08, -3.160252870530042e-08, 21.67830502779946] Unrelaxed Cell Vector: [21.67989380657673, 0.0, 21.67989380657673, 0.0, 0.0, 21.67989380657673] Relaxed Cell: [[ 2.16783045e+01 0.00000000e+00 0.00000000e+00] [-3.20600545e-07 2.16783053e+01 0.00000000e+00] [-1.77218904e-08 -3.16025287e-08 2.16783050e+01]] Unrelaxed Cell: [[21.67989381 0. 0. ] [ 0. 21.67989381 0. ] [ 0. 0. 21.67989381]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7328570200245395, 1.7328570200265858, 1.7328570200256763] Formation Energy By Size: [1.624487965399453, 1.6230742872182873, 1.622805564934879] Relaxation Volume By Size: [2.2100724535362133, 2.228390939262681, 2.237616301559683] [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: [1.73285702 1.73285702] Fitting Results: (array([ 1.73285702e+00, -2.68429194e-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: [1.62448797 1.62307429] Fitting Results: (array([1.62159108, 0.18540042]), 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: [2.21007245 2.22839094] Fitting Results: (array([ 2.24761033, -2.40242436]), 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: [1.73285702 1.73285702] Fitting Results: (array([1.73285702e+00, 2.69728083e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.62307429 1.62280556] Fitting Results: (array([1.62243644, 0.07973079]), 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: [2.22839094 2.2376163 ] Fitting Results: (array([ 2.2502885 , -2.73719541]), 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: [1.73285702 1.73285702 1.73285702] Fitting Results: (array([ 1.73285702e+00, -1.31489039e-10]), array([1.0047648e-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: [1.62448797 1.62307429 1.62280556] Fitting Results: (array([1.62196288, 0.15852885]), array([3.87322304e-08]), 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: [2.21007245 2.22839094 2.2376163 ] Fitting Results: (array([ 2.24878822, -2.48755594]), array([3.8874778e-07]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.73285702 1.73285702 1.73285702] Fitting Results: (array([ 1.73285702e+00, 2.60406870e-09, -9.49689542e-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: [1.62448797 1.62307429 1.62280556] Fitting Results: (array([ 1.62311944, -0.3785647 , 1.8646001 ]), 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: [2.21007245 2.22839094 2.2376163 ] Fitting Results: (array([ 2.25245232, -4.1891174 , 5.90722361]), 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: [1.73285702 1.73285702 1.73285702] Fitting Results: (array([ 1.73285702e+00, 1.31235314e-09, -1.83575576e-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: [1.62448797 1.62307429 1.62280556] Fitting Results: (array([ 1.62292053, -0.12495203, 3.60428353]), 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: [2.21007245 2.22839094 2.2376163 ] Fitting Results: (array([ 2.25182215, -3.38564929, 11.41869979]), 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: [1.73285702 1.73285702 1.73285702] Fitting Results: (array([ 1.73285702e+00, 8.88047062e-10, -4.89481492e-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: [1.62448797 1.62307429 1.62280556] Fitting Results: (array([ 1.62279238, -0.04164469, 9.61037475]), 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: [2.21007245 2.22839094 2.2376163 ] Fitting Results: (array([ 2.25141615, -3.12172401, 30.44654595]), 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: [[1.7328570200287319, 1.7328570200244275], [1.7328570200268387], [1.7328570200209488], [1.7328570200219622], [1.7328570200226137]] Formation Energy Fits By Size: [[1.62159108388067, 1.6224364409192085], [1.6219628812178224], [1.6231194446192194], [1.6229205327245073], [1.6227923807249078]] Relaxation Volume Fits By Size: [[2.2476103341232365, 2.2502885025171047], [2.2487882220828705], [2.252452320689631], [2.2518221496195436], [2.251416152367151]] [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" 1.7328570200244275 "source-unit" "eV" "source-std-uncert-value" 1.8482402538211646e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.613315634429455 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315634429455 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315634429455 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.540000000180642 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.613315634429455 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.613315634429455 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.613315634429455 "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" [ "Cu" ] } } { "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" 1.6224364409192085 "source-unit" "eV" "source-std-uncert-value" 0.0006832537255165441 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.613315634429455 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315634429455 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315634429455 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.540000000180642 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.613315634429455 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.613315634429455 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.613315634429455 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.2502885025171047 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0033762522032984446 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.613315634429455 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315634429455 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315634429455 "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" [ "Cu" ] } } ]