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: Co hcp EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 [2.51867607513841, 4.055738866954617] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.59338038 0. 0. ] [-6.29669019 10.90618732 0. ] [ 0. 0. 20.27869433]] Unrelaxed Cell Vector: [12.59338037569205, -6.296690187846025, 10.906187324869732, 0.0, 0.0, 20.278694334773085] Unrelaxed Cell Energy: -1097.7623355002981 Energy of Unrelaxed Cell With Vacancy: -1097.7623355002981 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:17 -1091.827248* 0.3104 FIRE: 1 13:27:17 -1091.837648* 0.2711 FIRE: 2 13:27:17 -1091.852856* 0.1984 FIRE: 3 13:27:17 -1091.865184* 0.1031 FIRE: 4 13:27:17 -1091.869751* 0.0516 FIRE: 5 13:27:17 -1091.870023* 0.0498 FIRE: 6 13:27:17 -1091.870525* 0.0464 FIRE: 7 13:27:17 -1091.871185* 0.0414 FIRE: 8 13:27:17 -1091.871909* 0.0352 FIRE: 9 13:27:17 -1091.872602* 0.0280 FIRE: 10 13:27:17 -1091.873189* 0.0227 FIRE: 11 13:27:17 -1091.873629* 0.0268 FIRE: 12 13:27:17 -1091.873953* 0.0296 FIRE: 13 13:27:17 -1091.874174* 0.0299 FIRE: 14 13:27:17 -1091.874345* 0.0270 FIRE: 15 13:27:17 -1091.874506* 0.0201 FIRE: 16 13:27:17 -1091.874642* 0.0160 FIRE: 17 13:27:17 -1091.874672* 0.0132 FIRE: 18 13:27:17 -1091.874688* 0.0129 FIRE: 19 13:27:17 -1091.874719* 0.0123 FIRE: 20 13:27:17 -1091.874762* 0.0115 FIRE: 21 13:27:17 -1091.874814* 0.0104 FIRE: 22 13:27:17 -1091.874872* 0.0091 FIRE: 23 13:27:17 -1091.874931* 0.0077 FIRE: 24 13:27:17 -1091.874988* 0.0066 FIRE: 25 13:27:17 -1091.875044* 0.0063 FIRE: 26 13:27:17 -1091.875095* 0.0057 FIRE: 27 13:27:17 -1091.875134* 0.0048 FIRE: 28 13:27:17 -1091.875158* 0.0036 FIRE: 29 13:27:17 -1091.875167* 0.0033 FIRE: 30 13:27:17 -1091.875168* 0.0033 FIRE: 31 13:27:17 -1091.875169* 0.0032 FIRE: 32 13:27:17 -1091.875172* 0.0031 FIRE: 33 13:27:17 -1091.875175* 0.0029 FIRE: 34 13:27:17 -1091.875178* 0.0028 FIRE: 35 13:27:17 -1091.875181* 0.0025 FIRE: 36 13:27:17 -1091.875185* 0.0023 FIRE: 37 13:27:17 -1091.875189* 0.0020 FIRE: 38 13:27:17 -1091.875192* 0.0017 FIRE: 39 13:27:17 -1091.875196* 0.0016 FIRE: 40 13:27:17 -1091.875198* 0.0018 FIRE: 41 13:27:17 -1091.875201* 0.0020 FIRE: 42 13:27:17 -1091.875202* 0.0019 FIRE: 43 13:27:17 -1091.875205* 0.0017 FIRE: 44 13:27:17 -1091.875207* 0.0018 FIRE: 45 13:27:17 -1091.875210* 0.0017 FIRE: 46 13:27:17 -1091.875212* 0.0012 FIRE: 47 13:27:17 -1091.875214* 0.0014 FIRE: 48 13:27:17 -1091.875213* 0.0017 FIRE: 49 13:27:17 -1091.875213* 0.0017 FIRE: 50 13:27:17 -1091.875214* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.494480 Iterations: 365 Function evaluations: 663 Current VFE: 1.4944802603267817 Energy of Supercell: -1097.7623355002981 Unrelaxed Cell Volume: 2785.192795343307 Current Relaxed Cell Volume: 2782.49140811049 Current Relaxation Volume: 2.701387232817069 Current Cell: [[ 1.25891515e+01 0.00000000e+00 0.00000000e+00] [-6.29457600e+00 1.09025250e+01 0.00000000e+00] [ 2.70562721e-07 -5.10470533e-07 2.02726388e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:23 -1091.876806* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.494480 Iterations: 153 Function evaluations: 331 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:26 -1091.876806* 0.0008 FIRE: 1 13:27:26 -1091.876806* 0.0007 FIRE: 2 13:27:26 -1091.876807* 0.0005 FIRE: 3 13:27:26 -1091.876807* 0.0003 FIRE: 4 13:27:26 -1091.876807* 0.0002 FIRE: 5 13:27:26 -1091.876807* 0.0003 FIRE: 6 13:27:26 -1091.876807* 0.0003 FIRE: 7 13:27:26 -1091.876807* 0.0003 FIRE: 8 13:27:26 -1091.876807* 0.0002 FIRE: 9 13:27:26 -1091.876807* 0.0002 FIRE: 10 13:27:26 -1091.876807* 0.0002 FIRE: 11 13:27:26 -1091.876807* 0.0002 FIRE: 12 13:27:26 -1091.876807* 0.0002 FIRE: 13 13:27:26 -1091.876807* 0.0002 FIRE: 14 13:27:26 -1091.876807* 0.0001 FIRE: 15 13:27:26 -1091.876807* 0.0001 FIRE: 16 13:27:26 -1091.876807* 0.0001 FIRE: 17 13:27:26 -1091.876807* 0.0001 FIRE: 18 13:27:26 -1091.876807* 0.0001 FIRE: 19 13:27:26 -1091.876807* 0.0001 FIRE: 20 13:27:26 -1091.876807* 0.0001 Optimization terminated successfully. Current function value: 1.494479 Iterations: 236 Function evaluations: 502 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.4944788038303614 Vacancy Formation Energy (unrelaxed): 1.544038219904678 Unrelaxed Cell Volume: 2785.192795343307 Relaxed Cell Volume: 2782.49140811049 Relaxation Volume: 2.701387232817069 Relaxed Cell Vector: [12.589146804163589, -6.2945736446067935, 10.902520960629094, 2.7819121893656603e-07, -5.045177002859194e-07, 20.272648729704493] Unrelaxed Cell Vector: [12.59338037569205, -6.296690187846025, 10.906187324869732, 0.0, 0.0, 20.278694334773085] Relaxed Cell: [[ 1.25891468e+01 0.00000000e+00 0.00000000e+00] [-6.29457364e+00 1.09025210e+01 0.00000000e+00] [ 2.78191219e-07 -5.04517700e-07 2.02726487e+01]] Unrelaxed Cell: [[12.59338038 0. 0. ] [-6.29669019 10.90618732 0. ] [ 0. 0. 20.27869433]] Supercell Size: 6 Unrelaxed Cell: [[15.11205645 0. 0. ] [-7.55602823 13.08742479 0. ] [ 0. 0. 24.3344332 ]] Unrelaxed Cell Vector: [15.112056450830458, -7.556028225415229, 13.087424789843677, 0.0, 0.0, 24.334433201727705] Unrelaxed Cell Energy: -1896.9333157446422 Energy of Unrelaxed Cell With Vacancy: -1896.9333157446422 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:30 -1890.998228* 0.3104 FIRE: 1 13:27:30 -1891.008631* 0.2712 FIRE: 2 13:27:30 -1891.023860* 0.1986 FIRE: 3 13:27:30 -1891.036242* 0.1033 FIRE: 4 13:27:30 -1891.040893* 0.0516 FIRE: 5 13:27:30 -1891.041167* 0.0499 FIRE: 6 13:27:30 -1891.041675* 0.0464 FIRE: 7 13:27:30 -1891.042343* 0.0414 FIRE: 8 13:27:30 -1891.043077* 0.0352 FIRE: 9 13:27:30 -1891.043786* 0.0280 FIRE: 10 13:27:30 -1891.044393* 0.0227 FIRE: 11 13:27:30 -1891.044858* 0.0267 FIRE: 12 13:27:30 -1891.045215* 0.0295 FIRE: 13 13:27:30 -1891.045478* 0.0298 FIRE: 14 13:27:30 -1891.045695* 0.0267 FIRE: 15 13:27:30 -1891.045902* 0.0198 FIRE: 16 13:27:30 -1891.046072* 0.0136 FIRE: 17 13:27:30 -1891.046112* 0.0115 FIRE: 18 13:27:30 -1891.046126* 0.0113 FIRE: 19 13:27:30 -1891.046153* 0.0110 FIRE: 20 13:27:30 -1891.046192* 0.0104 FIRE: 21 13:27:30 -1891.046238* 0.0097 FIRE: 22 13:27:30 -1891.046290* 0.0088 FIRE: 23 13:27:30 -1891.046342* 0.0078 FIRE: 24 13:27:30 -1891.046393* 0.0066 FIRE: 25 13:27:30 -1891.046444* 0.0053 FIRE: 26 13:27:30 -1891.046491* 0.0049 FIRE: 27 13:27:30 -1891.046529* 0.0043 FIRE: 28 13:27:30 -1891.046556* 0.0032 FIRE: 29 13:27:30 -1891.046570* 0.0029 FIRE: 30 13:27:30 -1891.046573* 0.0034 FIRE: 31 13:27:30 -1891.046574* 0.0034 FIRE: 32 13:27:30 -1891.046576* 0.0033 FIRE: 33 13:27:30 -1891.046580* 0.0031 FIRE: 34 13:27:30 -1891.046584* 0.0030 FIRE: 35 13:27:30 -1891.046589* 0.0027 FIRE: 36 13:27:30 -1891.046594* 0.0025 FIRE: 37 13:27:30 -1891.046599* 0.0022 FIRE: 38 13:27:30 -1891.046605* 0.0022 FIRE: 39 13:27:30 -1891.046611* 0.0022 FIRE: 40 13:27:30 -1891.046617* 0.0021 FIRE: 41 13:27:30 -1891.046622* 0.0019 FIRE: 42 13:27:30 -1891.046627* 0.0015 FIRE: 43 13:27:30 -1891.046631* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.494711 Iterations: 200 Function evaluations: 420 Current VFE: 1.4947113747782623 Energy of Supercell: -1896.9333157446422 Unrelaxed Cell Volume: 4812.813150353239 Current Relaxed Cell Volume: 4810.105472455579 Current Relaxation Volume: 2.707677897659778 Current Cell: [[ 1.51090937e+01 0.00000000e+00 0.00000000e+00] [-7.55454638e+00 1.30848595e+01 0.00000000e+00] [ 1.26663803e-04 -2.13999624e-05 2.43302807e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:34 -1891.047555* 0.0017 FIRE: 1 13:27:34 -1891.047556* 0.0015 FIRE: 2 13:27:34 -1891.047559* 0.0011 FIRE: 3 13:27:34 -1891.047561* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.494705 Iterations: 204 Function evaluations: 426 Current VFE: 1.494705195804272 Energy of Supercell: -1896.9333157446422 Unrelaxed Cell Volume: 4812.813150353239 Current Relaxed Cell Volume: 4810.1048363864375 Current Relaxation Volume: 2.7083139668011427 Current Cell: [[ 1.51090940e+01 0.00000000e+00 0.00000000e+00] [-7.55454668e+00 1.30848599e+01 0.00000000e+00] [ 4.08588118e-06 -2.89863971e-05 2.43302764e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:39 -1891.047561* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.494705 Iterations: 191 Function evaluations: 408 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:43 -1891.047561* 0.0008 FIRE: 1 13:27:43 -1891.047562* 0.0008 FIRE: 2 13:27:43 -1891.047563* 0.0008 FIRE: 3 13:27:43 -1891.047565* 0.0007 FIRE: 4 13:27:43 -1891.047567* 0.0007 FIRE: 5 13:27:43 -1891.047569* 0.0006 FIRE: 6 13:27:43 -1891.047571* 0.0005 FIRE: 7 13:27:43 -1891.047573* 0.0004 FIRE: 8 13:27:43 -1891.047576* 0.0003 FIRE: 9 13:27:43 -1891.047578* 0.0002 FIRE: 10 13:27:43 -1891.047579* 0.0002 FIRE: 11 13:27:43 -1891.047579* 0.0001 FIRE: 12 13:27:43 -1891.047579* 0.0001 FIRE: 13 13:27:43 -1891.047579* 0.0001 FIRE: 14 13:27:43 -1891.047579* 0.0001 FIRE: 15 13:27:43 -1891.047579* 0.0000 FIRE: 16 13:27:43 -1891.047579* 0.0000 FIRE: 17 13:27:43 -1891.047579* 0.0000 FIRE: 18 13:27:43 -1891.047579* 0.0000 FIRE: 19 13:27:43 -1891.047579* 0.0000 FIRE: 20 13:27:43 -1891.047579* 0.0000 Optimization terminated successfully. Current function value: 1.494687 Iterations: 302 Function evaluations: 624 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.494686921116454 Vacancy Formation Energy (unrelaxed): 1.5440382199024043 Unrelaxed Cell Volume: 4812.813150353239 Relaxed Cell Volume: 4810.1048363864375 Relaxation Volume: 2.7083139668011427 Relaxed Cell Vector: [15.109098913681017, -7.554549389898996, 13.084863420565252, 7.367705472004525e-06, -2.4112456581247503e-07, 24.330262388160353] Unrelaxed Cell Vector: [15.112056450830458, -7.556028225415229, 13.087424789843677, 0.0, 0.0, 24.334433201727705] Relaxed Cell: [[ 1.51090989e+01 0.00000000e+00 0.00000000e+00] [-7.55454939e+00 1.30848634e+01 0.00000000e+00] [ 7.36770547e-06 -2.41124566e-07 2.43302624e+01]] Unrelaxed Cell: [[15.11205645 0. 0. ] [-7.55602823 13.08742479 0. ] [ 0. 0. 24.3344332 ]] Supercell Size: 7 Unrelaxed Cell: [[17.63073253 0. 0. ] [-8.81536626 15.26866225 0. ] [ 0. 0. 28.39017207]] Unrelaxed Cell Vector: [17.63073252596887, -8.815366262984435, 15.268662254817624, 0.0, 0.0, 28.390172068682322] Unrelaxed Cell Energy: -3012.259848613519 Energy of Unrelaxed Cell With Vacancy: -3012.259848613519 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:49 -3006.324761* 0.3104 FIRE: 1 13:27:49 -3006.335172* 0.2712 FIRE: 2 13:27:49 -3006.350416* 0.1985 FIRE: 3 13:27:49 -3006.362816* 0.1033 FIRE: 4 13:27:49 -3006.367493* 0.0516 FIRE: 5 13:27:49 -3006.367769* 0.0499 FIRE: 6 13:27:49 -3006.368280* 0.0464 FIRE: 7 13:27:49 -3006.368953* 0.0415 FIRE: 8 13:27:49 -3006.369694* 0.0352 FIRE: 9 13:27:49 -3006.370410* 0.0280 FIRE: 10 13:27:49 -3006.371026* 0.0227 FIRE: 11 13:27:49 -3006.371502* 0.0267 FIRE: 12 13:27:49 -3006.371873* 0.0295 FIRE: 13 13:27:49 -3006.372154* 0.0298 FIRE: 14 13:27:49 -3006.372394* 0.0268 FIRE: 15 13:27:49 -3006.372630* 0.0199 FIRE: 16 13:27:49 -3006.372833* 0.0134 FIRE: 17 13:27:49 -3006.372903* 0.0100 FIRE: 18 13:27:49 -3006.372917* 0.0098 FIRE: 19 13:27:49 -3006.372944* 0.0093 FIRE: 20 13:27:49 -3006.372982* 0.0087 FIRE: 21 13:27:49 -3006.373027* 0.0081 FIRE: 22 13:27:49 -3006.373077* 0.0073 FIRE: 23 13:27:50 -3006.373128* 0.0064 FIRE: 24 13:27:50 -3006.373177* 0.0054 FIRE: 25 13:27:50 -3006.373226* 0.0051 FIRE: 26 13:27:50 -3006.373270* 0.0048 FIRE: 27 13:27:50 -3006.373305* 0.0042 FIRE: 28 13:27:50 -3006.373329* 0.0030 FIRE: 29 13:27:50 -3006.373341* 0.0028 FIRE: 30 13:27:50 -3006.373344* 0.0033 FIRE: 31 13:27:50 -3006.373345* 0.0033 FIRE: 32 13:27:50 -3006.373348* 0.0032 FIRE: 33 13:27:50 -3006.373351* 0.0030 FIRE: 34 13:27:50 -3006.373356* 0.0029 FIRE: 35 13:27:50 -3006.373361* 0.0026 FIRE: 36 13:27:50 -3006.373367* 0.0024 FIRE: 37 13:27:50 -3006.373372* 0.0021 FIRE: 38 13:27:50 -3006.373379* 0.0021 FIRE: 39 13:27:50 -3006.373385* 0.0021 FIRE: 40 13:27:50 -3006.373392* 0.0020 FIRE: 41 13:27:50 -3006.373398* 0.0018 FIRE: 42 13:27:50 -3006.373403* 0.0014 FIRE: 43 13:27:50 -3006.373408* 0.0011 FIRE: 44 13:27:50 -3006.373413* 0.0012 FIRE: 45 13:27:50 -3006.373419* 0.0012 FIRE: 46 13:27:50 -3006.373426* 0.0015 FIRE: 47 13:27:50 -3006.373433* 0.0019 FIRE: 48 13:27:50 -3006.373441* 0.0019 FIRE: 49 13:27:50 -3006.373447* 0.0013 FIRE: 50 13:27:50 -3006.373451* 0.0006 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.494767 Iterations: 301 Function evaluations: 567 Current VFE: 1.4947670766068768 Energy of Supercell: -3012.259848613519 Unrelaxed Cell Volume: 7642.569030422042 Current Relaxed Cell Volume: 7639.860341128254 Current Relaxation Volume: 2.7086892937877565 Current Cell: [[ 1.76285556e+01 0.00000000e+00 0.00000000e+00] [-8.81427871e+00 1.52667778e+01 0.00000000e+00] [ 6.99611664e-05 4.84994039e-05 2.83871183e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:58 -3006.374032* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.494767 Iterations: 261 Function evaluations: 492 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:04 -3006.374032* 0.0006 FIRE: 1 13:28:04 -3006.374033* 0.0006 FIRE: 2 13:28:04 -3006.374033* 0.0004 FIRE: 3 13:28:04 -3006.374034* 0.0003 FIRE: 4 13:28:04 -3006.374034* 0.0001 FIRE: 5 13:28:04 -3006.374034* 0.0001 FIRE: 6 13:28:04 -3006.374034* 0.0001 FIRE: 7 13:28:04 -3006.374034* 0.0001 FIRE: 8 13:28:04 -3006.374034* 0.0001 FIRE: 9 13:28:04 -3006.374034* 0.0001 FIRE: 10 13:28:04 -3006.374034* 0.0001 FIRE: 11 13:28:04 -3006.374034* 0.0001 FIRE: 12 13:28:04 -3006.374034* 0.0001 FIRE: 13 13:28:04 -3006.374034* 0.0001 FIRE: 14 13:28:04 -3006.374034* 0.0001 FIRE: 15 13:28:04 -3006.374034* 0.0001 FIRE: 16 13:28:05 -3006.374034* 0.0001 FIRE: 17 13:28:05 -3006.374034* 0.0001 FIRE: 18 13:28:05 -3006.374034* 0.0001 FIRE: 19 13:28:05 -3006.374034* 0.0001 FIRE: 20 13:28:05 -3006.374034* 0.0001 Optimization terminated successfully. Current function value: 1.494765 Iterations: 316 Function evaluations: 637 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.4947650103990782 Vacancy Formation Energy (unrelaxed): 1.544038219909453 Unrelaxed Cell Volume: 7642.569030422042 Relaxed Cell Volume: 7639.860341128254 Relaxation Volume: 2.7086892937877565 Relaxed Cell Vector: [17.62855453792853, -8.81427923765647, 15.266776356750157, -1.0382751084943437e-07, 5.492056515263783e-07, 28.387119334705336] Unrelaxed Cell Vector: [17.63073252596887, -8.815366262984435, 15.268662254817624, 0.0, 0.0, 28.390172068682322] Relaxed Cell: [[ 1.76285545e+01 0.00000000e+00 0.00000000e+00] [-8.81427924e+00 1.52667764e+01 0.00000000e+00] [-1.03827511e-07 5.49205652e-07 2.83871193e+01]] Unrelaxed Cell: [[17.63073253 0. 0. ] [-8.81536626 15.26866225 0. ] [ 0. 0. 28.39017207]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.544038219904678, 1.5440382199024043, 1.544038219909453] Formation Energy By Size: [1.4944788038303614, 1.494686921116454, 1.4947650103990782] Relaxation Volume By Size: [2.701387232817069, 2.7083139668011427, 2.7086892937877565] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.54403822 1.54403822] Fitting Results: (array([1.54403822e+00, 6.74553130e-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: [1.4944788 1.49468692] Fitting Results: (array([ 1.4949728 , -0.06174908]), 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: [2.70138723 2.70831397] Fitting Results: (array([ 2.71782871, -2.05518481]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.54403822 1.54403822] Fitting Results: (array([ 1.54403822e+00, -4.11186012e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.49468692 1.49476501] Fitting Results: (array([ 1.49489782, -0.04555495]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.70831397 2.70868929] Fitting Results: (array([ 2.70932765, -0.21895453]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.54403822 1.54403822 1.54403822] Fitting Results: (array([ 1.54403822e+00, -7.14850700e-10]), array([1.90456234e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.4944788 1.49468692 1.49476501] Fitting Results: (array([ 1.49493919, -0.05704851]), array([2.18017922e-10]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.70138723 2.70831397 2.70868929] Fitting Results: (array([ 2.7140177 , -1.52219328]), array([2.80305119e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.54403822 1.54403822 1.54403822] Fitting Results: (array([ 1.54403822e+00, -2.97827339e-08, 1.23916789e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.4944788 1.49468692 1.49476501] Fitting Results: (array([ 1.49481922, 0.04129867, -0.41925539]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.70138723 2.70831397 2.70868929] Fitting Results: (array([ 2.70041524, 9.6292563 , -47.53878424]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.54403822 1.54403822 1.54403822] Fitting Results: (array([ 1.54403822e+00, -1.58222540e-08, 2.90492726e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.4944788 1.49468692 1.49476501] Fitting Results: (array([ 1.49484079, -0.00593469, -0.98284213]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.70138723 2.70831397 2.70868929] Fitting Results: (array([ 2.70286077, 4.27353134, -111.44309881]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.54403822 1.54403822 1.54403822] Fitting Results: (array([ 1.54403822e+00, -1.12145893e-08, 9.41362437e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.4944788 1.49468692 1.49476501] Fitting Results: (array([ 1.49485483, -0.02152409, -3.18497015]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.70138723 2.70831397 2.70868929] Fitting Results: (array([ 2.70445318, 2.50587112, -361.13932582]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[1.5440382198992815, 1.544038219921441], [1.544038219909216], [1.5440382199446723], [1.5440382199382978], [1.5440382199341476]] Formation Energy Fits By Size: [[1.4949727965094388, 1.4948978236671635], [1.4949391863662966], [1.4948192231067132], [1.4948407908514247], [1.494854834652098]] Relaxation Volume Fits By Size: [[2.7178287112847612, 2.7093276451980612], [2.714017704000444], [2.7004152372039405], [2.702860773715111], [2.7044531806988084]] [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" 1.544038219921441 "source-unit" "eV" "source-std-uncert-value" 2.066207798765022e-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" [ "hcp" ] } "host-a" { "source-value" 2.51867607513841 "source-unit" "angstrom" } "host-b" { "source-value" 2.5186760751384094 "source-unit" "angstrom" } "host-c" { "source-value" 4.055738866954617 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.391049342001414 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.51867607513841 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5186760751384094 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.055738866954617 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "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" 1.4948978236671635 "source-unit" "eV" "source-std-uncert-value" 7.862771342068581e-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" [ "hcp" ] } "host-a" { "source-value" 2.51867607513841 "source-unit" "angstrom" } "host-b" { "source-value" 2.5186760751384094 "source-unit" "angstrom" } "host-c" { "source-value" 4.055738866954617 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.391049342001414 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.51867607513841 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5186760751384094 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.055738866954617 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.7093276451980612 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008953874562649101 } "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" [ "hcp" ] } "host-a" { "source-value" 2.51867607513841 "source-unit" "angstrom" } "host-b" { "source-value" 2.5186760751384094 "source-unit" "angstrom" } "host-c" { "source-value" 4.055738866954617 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } } ]