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: Pt fcc MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_002 [3.9173715934157367] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.66948637 0. 0. ] [ 0. 15.66948637 0. ] [ 0. 0. 15.66948637]] Unrelaxed Cell Vector: [15.669486373662947, 0.0, 15.669486373662947, 0.0, 0.0, 15.669486373662947] Unrelaxed Cell Energy: -1477.1200001380103 Energy of Unrelaxed Cell With Vacancy: -1477.1200001380103 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:46 -1469.678596* 0.4122 FIRE: 1 18:57:46 -1469.707753* 0.3687 FIRE: 2 18:57:46 -1469.754019* 0.2868 FIRE: 3 18:57:46 -1469.799151* 0.1761 FIRE: 4 18:57:46 -1469.827307* 0.0627 FIRE: 5 18:57:46 -1469.832854* 0.0686 FIRE: 6 18:57:46 -1469.833514* 0.0658 FIRE: 7 18:57:46 -1469.834741* 0.0602 FIRE: 8 18:57:46 -1469.836367* 0.0522 FIRE: 9 18:57:46 -1469.838171* 0.0419 FIRE: 10 18:57:46 -1469.839917* 0.0344 FIRE: 11 18:57:46 -1469.841395* 0.0280 FIRE: 12 18:57:46 -1469.842459* 0.0209 FIRE: 13 18:57:46 -1469.843098* 0.0134 FIRE: 14 18:57:46 -1469.843275* 0.0243 FIRE: 15 18:57:46 -1469.843299* 0.0239 FIRE: 16 18:57:46 -1469.843345* 0.0233 FIRE: 17 18:57:46 -1469.843411* 0.0224 FIRE: 18 18:57:46 -1469.843494* 0.0212 FIRE: 19 18:57:46 -1469.843589* 0.0197 FIRE: 20 18:57:46 -1469.843691* 0.0180 FIRE: 21 18:57:46 -1469.843796* 0.0161 FIRE: 22 18:57:46 -1469.843909* 0.0137 FIRE: 23 18:57:46 -1469.844023* 0.0109 FIRE: 24 18:57:46 -1469.844130* 0.0077 FIRE: 25 18:57:46 -1469.844221* 0.0052 FIRE: 26 18:57:46 -1469.844289* 0.0056 FIRE: 27 18:57:46 -1469.844336* 0.0071 FIRE: 28 18:57:46 -1469.844371* 0.0078 FIRE: 29 18:57:46 -1469.844404* 0.0076 FIRE: 30 18:57:46 -1469.844437* 0.0082 FIRE: 31 18:57:46 -1469.844461* 0.0074 FIRE: 32 18:57:46 -1469.844464* 0.0072 FIRE: 33 18:57:46 -1469.844469* 0.0069 FIRE: 34 18:57:46 -1469.844477* 0.0064 FIRE: 35 18:57:46 -1469.844486* 0.0058 FIRE: 36 18:57:46 -1469.844495* 0.0050 FIRE: 37 18:57:46 -1469.844504* 0.0042 FIRE: 38 18:57:46 -1469.844512* 0.0033 FIRE: 39 18:57:46 -1469.844519* 0.0022 FIRE: 40 18:57:46 -1469.844524* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.499505 Iterations: 316 Function evaluations: 583 Current VFE: 1.4995046855985947 Energy of Supercell: -1477.1200001380103 Unrelaxed Cell Volume: 3847.3729142554466 Current Relaxed Cell Volume: 3842.304890660013 Current Relaxation Volume: 5.068023595433715 Current Cell: [[1.56626021e+01 0.00000000e+00 0.00000000e+00] [7.94492922e-05 1.56626025e+01 0.00000000e+00] [5.96435128e-06 6.60330606e-06 1.56626046e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:51 -1469.850495* 0.0035 FIRE: 1 18:57:51 -1469.850498* 0.0031 FIRE: 2 18:57:51 -1469.850502* 0.0023 FIRE: 3 18:57:51 -1469.850507* 0.0015 FIRE: 4 18:57:51 -1469.850510* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.499490 Iterations: 198 Function evaluations: 407 Current VFE: 1.499490111944624 Energy of Supercell: -1477.1200001380103 Unrelaxed Cell Volume: 3847.3729142554466 Current Relaxed Cell Volume: 3842.2961883185744 Current Relaxation Volume: 5.076725936872208 Current Cell: [[1.56625911e+01 0.00000000e+00 0.00000000e+00] [5.38576033e-07 1.56625915e+01 0.00000000e+00] [6.91161815e-06 9.47389706e-06 1.56625910e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:59 -1469.850510* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.499490 Iterations: 195 Function evaluations: 396 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:07 -1469.850510* 0.0009 FIRE: 1 18:58:07 -1469.850510* 0.0008 FIRE: 2 18:58:07 -1469.850511* 0.0007 FIRE: 3 18:58:07 -1469.850511* 0.0005 FIRE: 4 18:58:07 -1469.850512* 0.0004 FIRE: 5 18:58:07 -1469.850512* 0.0002 FIRE: 6 18:58:07 -1469.850512* 0.0002 FIRE: 7 18:58:07 -1469.850512* 0.0002 FIRE: 8 18:58:07 -1469.850512* 0.0002 FIRE: 9 18:58:07 -1469.850512* 0.0001 FIRE: 10 18:58:07 -1469.850512* 0.0001 FIRE: 11 18:58:07 -1469.850512* 0.0001 FIRE: 12 18:58:08 -1469.850512* 0.0001 FIRE: 13 18:58:08 -1469.850512* 0.0000 FIRE: 14 18:58:08 -1469.850512* 0.0001 FIRE: 15 18:58:08 -1469.850512* 0.0001 FIRE: 16 18:58:08 -1469.850512* 0.0001 FIRE: 17 18:58:08 -1469.850512* 0.0001 FIRE: 18 18:58:08 -1469.850512* 0.0001 FIRE: 19 18:58:08 -1469.850512* 0.0001 FIRE: 20 18:58:08 -1469.850512* 0.0000 Optimization terminated successfully. Current function value: 1.499488 Iterations: 191 Function evaluations: 447 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.4994878874406368 Vacancy Formation Energy (unrelaxed): 1.6714041219820501 Unrelaxed Cell Volume: 3847.3729142554466 Relaxed Cell Volume: 3842.2961883185744 Relaxation Volume: 5.076725936872208 Relaxed Cell Vector: [15.66258797211444, 5.510430412155474e-07, 15.662588005965956, 7.066291006166536e-06, 9.196182777321373e-06, 15.662588496584917] Unrelaxed Cell Vector: [15.669486373662947, 0.0, 15.669486373662947, 0.0, 0.0, 15.669486373662947] Relaxed Cell: [[1.56625880e+01 0.00000000e+00 0.00000000e+00] [5.51043041e-07 1.56625880e+01 0.00000000e+00] [7.06629101e-06 9.19618278e-06 1.56625885e+01]] Unrelaxed Cell: [[15.66948637 0. 0. ] [ 0. 15.66948637 0. ] [ 0. 0. 15.66948637]] Supercell Size: 5 Unrelaxed Cell: [[19.58685797 0. 0. ] [ 0. 19.58685797 0. ] [ 0. 0. 19.58685797]] Unrelaxed Cell Vector: [19.586857967078682, 0.0, 19.586857967078682, 0.0, 0.0, 19.586857967078682] Unrelaxed Cell Energy: -2885.0000002695733 Energy of Unrelaxed Cell With Vacancy: -2885.0000002695733 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:17 -2877.558596* 0.4122 FIRE: 1 18:58:17 -2877.587753* 0.3687 FIRE: 2 18:58:17 -2877.634023* 0.2868 FIRE: 3 18:58:17 -2877.679181* 0.1762 FIRE: 4 18:58:17 -2877.707437* 0.0631 FIRE: 5 18:58:17 -2877.713238* 0.0677 FIRE: 6 18:58:17 -2877.713917* 0.0649 FIRE: 7 18:58:17 -2877.715184* 0.0593 FIRE: 8 18:58:17 -2877.716868* 0.0512 FIRE: 9 18:58:17 -2877.718749* 0.0436 FIRE: 10 18:58:17 -2877.720595* 0.0351 FIRE: 11 18:58:17 -2877.722194* 0.0278 FIRE: 12 18:58:17 -2877.723404* 0.0206 FIRE: 13 18:58:17 -2877.724236* 0.0123 FIRE: 14 18:58:17 -2877.724650* 0.0252 FIRE: 15 18:58:17 -2877.724781* 0.0349 FIRE: 16 18:58:17 -2877.724827* 0.0344 FIRE: 17 18:58:17 -2877.724918* 0.0333 FIRE: 18 18:58:17 -2877.725046* 0.0317 FIRE: 19 18:58:18 -2877.725203* 0.0296 FIRE: 20 18:58:18 -2877.725381* 0.0270 FIRE: 21 18:58:18 -2877.725567* 0.0241 FIRE: 22 18:58:18 -2877.725752* 0.0208 FIRE: 23 18:58:18 -2877.725942* 0.0169 FIRE: 24 18:58:18 -2877.726124* 0.0123 FIRE: 25 18:58:18 -2877.726279* 0.0077 FIRE: 26 18:58:18 -2877.726394* 0.0059 FIRE: 27 18:58:18 -2877.726470* 0.0081 FIRE: 28 18:58:18 -2877.726524* 0.0095 FIRE: 29 18:58:18 -2877.726581* 0.0116 FIRE: 30 18:58:18 -2877.726663* 0.0131 FIRE: 31 18:58:18 -2877.726767* 0.0125 FIRE: 32 18:58:18 -2877.726863* 0.0097 FIRE: 33 18:58:18 -2877.726899* 0.0058 FIRE: 34 18:58:18 -2877.726903* 0.0057 FIRE: 35 18:58:18 -2877.726910* 0.0054 FIRE: 36 18:58:18 -2877.726919* 0.0050 FIRE: 37 18:58:18 -2877.726929* 0.0045 FIRE: 38 18:58:18 -2877.726939* 0.0038 FIRE: 39 18:58:18 -2877.726949* 0.0031 FIRE: 40 18:58:18 -2877.726956* 0.0024 FIRE: 41 18:58:18 -2877.726961* 0.0016 FIRE: 42 18:58:18 -2877.726963* 0.0011 FIRE: 43 18:58:18 -2877.726963* 0.0014 FIRE: 44 18:58:18 -2877.726963* 0.0014 FIRE: 45 18:58:18 -2877.726964* 0.0013 FIRE: 46 18:58:18 -2877.726964* 0.0013 FIRE: 47 18:58:18 -2877.726965* 0.0012 FIRE: 48 18:58:18 -2877.726966* 0.0011 FIRE: 49 18:58:18 -2877.726966* 0.0010 FIRE: 50 18:58:18 -2877.726967* 0.0009 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.499978 Iterations: 287 Function evaluations: 536 Current VFE: 1.4999777506609462 Energy of Supercell: -2885.0000002695733 Unrelaxed Cell Volume: 7514.400223155161 Current Relaxed Cell Volume: 7509.341341561905 Current Relaxation Volume: 5.0588815932560465 Current Cell: [[ 1.95824611e+01 0.00000000e+00 0.00000000e+00] [-2.18608823e-05 1.95824617e+01 0.00000000e+00] [ 5.67546886e-05 4.34576094e-05 1.95824619e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:31 -2877.730023* 0.0027 FIRE: 1 18:58:31 -2877.730024* 0.0024 FIRE: 2 18:58:31 -2877.730027* 0.0018 FIRE: 3 18:58:31 -2877.730029* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.499971 Iterations: 334 Function evaluations: 613 Current VFE: 1.4999713778461228 Energy of Supercell: -2885.0000002695733 Unrelaxed Cell Volume: 7514.400223155161 Current Relaxed Cell Volume: 7509.337469371488 Current Relaxation Volume: 5.062753783673543 Current Cell: [[ 1.95824583e+01 0.00000000e+00 0.00000000e+00] [-1.93226330e-07 1.95824579e+01 0.00000000e+00] [-3.84454848e-07 3.35138911e-07 1.95824583e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:39 -2877.730029* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.499971 Iterations: 104 Function evaluations: 270 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:41 -2877.730029* 0.0009 FIRE: 1 18:58:41 -2877.730029* 0.0008 FIRE: 2 18:58:41 -2877.730030* 0.0006 FIRE: 3 18:58:41 -2877.730030* 0.0004 FIRE: 4 18:58:41 -2877.730031* 0.0003 FIRE: 5 18:58:41 -2877.730031* 0.0002 FIRE: 6 18:58:41 -2877.730031* 0.0004 FIRE: 7 18:58:41 -2877.730032* 0.0005 FIRE: 8 18:58:41 -2877.730032* 0.0005 FIRE: 9 18:58:41 -2877.730032* 0.0005 FIRE: 10 18:58:41 -2877.730032* 0.0004 FIRE: 11 18:58:41 -2877.730032* 0.0004 FIRE: 12 18:58:41 -2877.730032* 0.0003 FIRE: 13 18:58:41 -2877.730032* 0.0002 FIRE: 14 18:58:41 -2877.730032* 0.0002 FIRE: 15 18:58:41 -2877.730032* 0.0001 FIRE: 16 18:58:41 -2877.730032* 0.0001 FIRE: 17 18:58:41 -2877.730032* 0.0001 FIRE: 18 18:58:41 -2877.730032* 0.0001 FIRE: 19 18:58:41 -2877.730032* 0.0001 FIRE: 20 18:58:41 -2877.730032* 0.0001 Optimization terminated successfully. Current function value: 1.499969 Iterations: 184 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.4999685090469939 Vacancy Formation Energy (unrelaxed): 1.6714041219815954 Unrelaxed Cell Volume: 7514.400223155161 Relaxed Cell Volume: 7509.337469371488 Relaxation Volume: 5.062753783673543 Relaxed Cell Vector: [19.58245612240114, -1.9512678087481488e-07, 19.58245578902777, -3.944098517237521e-07, 3.3106186246663816e-07, 19.582456222197983] Unrelaxed Cell Vector: [19.586857967078682, 0.0, 19.586857967078682, 0.0, 0.0, 19.586857967078682] Relaxed Cell: [[ 1.95824561e+01 0.00000000e+00 0.00000000e+00] [-1.95126781e-07 1.95824558e+01 0.00000000e+00] [-3.94409852e-07 3.31061862e-07 1.95824562e+01]] Unrelaxed Cell: [[19.58685797 0. 0. ] [ 0. 19.58685797 0. ] [ 0. 0. 19.58685797]] Supercell Size: 6 Unrelaxed Cell: [[23.50422956 0. 0. ] [ 0. 23.50422956 0. ] [ 0. 0. 23.50422956]] Unrelaxed Cell Vector: [23.50422956049442, 0.0, 23.50422956049442, 0.0, 0.0, 23.50422956049442] Unrelaxed Cell Energy: -4985.280000465841 Energy of Unrelaxed Cell With Vacancy: -4985.280000465841 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:43 -4977.838596* 0.4122 FIRE: 1 18:58:43 -4977.867753* 0.3687 FIRE: 2 18:58:43 -4977.914023* 0.2868 FIRE: 3 18:58:43 -4977.959182* 0.1762 FIRE: 4 18:58:43 -4977.987439* 0.0631 FIRE: 5 18:58:43 -4977.993247* 0.0677 FIRE: 6 18:58:44 -4977.993927* 0.0648 FIRE: 7 18:58:44 -4977.995196* 0.0593 FIRE: 8 18:58:44 -4977.996883* 0.0512 FIRE: 9 18:58:44 -4977.998771* 0.0437 FIRE: 10 18:58:44 -4978.000626* 0.0352 FIRE: 11 18:58:44 -4978.002241* 0.0278 FIRE: 12 18:58:44 -4978.003474* 0.0206 FIRE: 13 18:58:44 -4978.004346* 0.0131 FIRE: 14 18:58:44 -4978.004826* 0.0253 FIRE: 15 18:58:44 -4978.005050* 0.0351 FIRE: 16 18:58:44 -4978.005099* 0.0345 FIRE: 17 18:58:44 -4978.005194* 0.0335 FIRE: 18 18:58:44 -4978.005330* 0.0319 FIRE: 19 18:58:44 -4978.005497* 0.0298 FIRE: 20 18:58:44 -4978.005687* 0.0272 FIRE: 21 18:58:44 -4978.005887* 0.0243 FIRE: 22 18:58:44 -4978.006088* 0.0211 FIRE: 23 18:58:44 -4978.006298* 0.0171 FIRE: 24 18:58:44 -4978.006503* 0.0126 FIRE: 25 18:58:44 -4978.006688* 0.0079 FIRE: 26 18:58:44 -4978.006840* 0.0066 FIRE: 27 18:58:44 -4978.006961* 0.0088 FIRE: 28 18:58:44 -4978.007069* 0.0102 FIRE: 29 18:58:44 -4978.007189* 0.0109 FIRE: 30 18:58:44 -4978.007342* 0.0124 FIRE: 31 18:58:44 -4978.007524* 0.0118 FIRE: 32 18:58:44 -4978.007698* 0.0088 FIRE: 33 18:58:44 -4978.007801* 0.0048 FIRE: 34 18:58:44 -4978.007796* 0.0057 FIRE: 35 18:58:44 -4978.007802* 0.0054 FIRE: 36 18:58:44 -4978.007815* 0.0050 FIRE: 37 18:58:44 -4978.007831* 0.0043 FIRE: 38 18:58:44 -4978.007847* 0.0035 FIRE: 39 18:58:44 -4978.007862* 0.0026 FIRE: 40 18:58:44 -4978.007872* 0.0017 FIRE: 41 18:58:44 -4978.007879* 0.0016 FIRE: 42 18:58:44 -4978.007882* 0.0021 FIRE: 43 18:58:44 -4978.007883* 0.0023 FIRE: 44 18:58:44 -4978.007883* 0.0022 FIRE: 45 18:58:44 -4978.007884* 0.0022 FIRE: 46 18:58:44 -4978.007885* 0.0021 FIRE: 47 18:58:44 -4978.007887* 0.0019 FIRE: 48 18:58:44 -4978.007889* 0.0017 FIRE: 49 18:58:44 -4978.007890* 0.0015 FIRE: 50 18:58:44 -4978.007892* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.500339 Iterations: 306 Function evaluations: 580 Current VFE: 1.5003386508824406 Energy of Supercell: -4985.280000465841 Unrelaxed Cell Volume: 12984.88358561213 Current Relaxed Cell Volume: 12979.825046279495 Current Relaxation Volume: 5.058539332634609 Current Cell: [[2.35011766e+01 0.00000000e+00 0.00000000e+00] [3.63627776e-05 2.35011771e+01 0.00000000e+00] [3.90038441e-05 7.47648940e-05 2.35011773e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:53 -4978.009662* 0.0019 FIRE: 1 18:58:53 -4978.009663* 0.0017 FIRE: 2 18:58:53 -4978.009666* 0.0012 FIRE: 3 18:58:53 -4978.009668* 0.0006 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.500333 Iterations: 231 Function evaluations: 460 Current VFE: 1.50033253789843 Energy of Supercell: -4985.280000465841 Unrelaxed Cell Volume: 12984.88358561213 Current Relaxed Cell Volume: 12979.823981607959 Current Relaxation Volume: 5.059604004170978 Current Cell: [[ 2.35011759e+01 0.00000000e+00 0.00000000e+00] [ 1.36840014e-06 2.35011769e+01 0.00000000e+00] [-4.56455813e-07 -4.16518965e-07 2.35011762e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:57 -4978.009668* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.500333 Iterations: 124 Function evaluations: 295 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:00 -4978.009668* 0.0006 FIRE: 1 18:59:00 -4978.009668* 0.0006 FIRE: 2 18:59:00 -4978.009669* 0.0005 FIRE: 3 18:59:00 -4978.009669* 0.0004 FIRE: 4 18:59:00 -4978.009670* 0.0003 FIRE: 5 18:59:00 -4978.009671* 0.0002 FIRE: 6 18:59:00 -4978.009671* 0.0002 FIRE: 7 18:59:00 -4978.009671* 0.0002 FIRE: 8 18:59:00 -4978.009671* 0.0002 FIRE: 9 18:59:00 -4978.009671* 0.0002 FIRE: 10 18:59:00 -4978.009671* 0.0001 FIRE: 11 18:59:00 -4978.009671* 0.0001 FIRE: 12 18:59:00 -4978.009671* 0.0001 FIRE: 13 18:59:00 -4978.009671* 0.0001 FIRE: 14 18:59:00 -4978.009671* 0.0001 FIRE: 15 18:59:00 -4978.009671* 0.0000 FIRE: 16 18:59:00 -4978.009671* 0.0000 FIRE: 17 18:59:00 -4978.009671* 0.0000 FIRE: 18 18:59:00 -4978.009671* 0.0000 FIRE: 19 18:59:00 -4978.009671* 0.0001 FIRE: 20 18:59:00 -4978.009671* 0.0001 Optimization terminated successfully. Current function value: 1.500329 Iterations: 167 Function evaluations: 406 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5003292203464298 Vacancy Formation Energy (unrelaxed): 1.6714041219829596 Unrelaxed Cell Volume: 12984.88358561213 Relaxed Cell Volume: 12979.823981607959 Relaxation Volume: 5.059604004170978 Relaxed Cell Vector: [23.50117585693676, 1.3460246831095304e-06, 23.501176044655033, -4.612444924086365e-07, -4.1979305395625667e-07, 23.501175672669937] Unrelaxed Cell Vector: [23.50422956049442, 0.0, 23.50422956049442, 0.0, 0.0, 23.50422956049442] Relaxed Cell: [[ 2.35011759e+01 0.00000000e+00 0.00000000e+00] [ 1.34602468e-06 2.35011760e+01 0.00000000e+00] [-4.61244492e-07 -4.19793054e-07 2.35011757e+01]] Unrelaxed Cell: [[23.50422956 0. 0. ] [ 0. 23.50422956 0. ] [ 0. 0. 23.50422956]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6714041219820501, 1.6714041219815954, 1.6714041219829596] Formation Energy By Size: [1.4994878874406368, 1.4999685090469939, 1.5003292203464298] Relaxation Volume By Size: [5.076725936872208, 5.062753783673543, 5.059604004170978] [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: [1.67140412 1.67140412] Fitting Results: (array([1.67140412e+00, 5.96738018e-11]), 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: [1.49948789 1.49996851] Fitting Results: (array([ 1.50047277, -0.06303234]), 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: [5.07672594 5.06275378] Fitting Results: (array([5.04809448, 1.83241353]), 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: [1.67140412 1.67140412] Fitting Results: (array([ 1.67140412e+00, -4.04825047e-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: [1.49996851 1.50032922] Fitting Results: (array([ 1.5008247 , -0.10702423]), 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: [5.06275378 5.059604 ] Fitting Results: (array([5.05527738, 0.93454996]), 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: [1.67140412 1.67140412 1.67140412] Fitting Results: (array([ 1.67140412e+00, -5.84903953e-11]), array([7.48011213e-25]), 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: [1.49948789 1.49996851 1.50032922] Fitting Results: (array([ 1.50062755, -0.07421939]), array([6.71301123e-09]), 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: [5.07672594 5.06275378 5.059604 ] Fitting Results: (array([5.0512536 , 1.60408868]), array([2.79635843e-06]), 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: [1.67140412 1.67140412 1.67140412] Fitting Results: (array([ 1.67140412e+00, -2.41879325e-09, 8.19414235e-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: [1.49948789 1.49996851 1.50032922] Fitting Results: (array([ 1.50110905, -0.29781968, 0.77626166]), 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: [5.07672594 5.06275378 5.059604 ] Fitting Results: (array([ 5.06108079, -2.95953786, 15.84330815]), 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: [1.67140412 1.67140412 1.67140412] Fitting Results: (array([ 1.67140412e+00, -1.30427099e-09, 1.58393279e-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: [1.49948789 1.49996851 1.50032922] Fitting Results: (array([ 1.50102624, -0.19223683, 1.50051859]), 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: [5.07672594 5.06275378 5.059604 ] Fitting Results: (array([ 5.05939066, -0.8046181 , 30.62521268]), 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: [1.67140412 1.67140412 1.67140412] Fitting Results: (array([ 1.67140412e+00, -9.38169879e-10, 4.22336021e-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: [1.49948789 1.49996851 1.50032922] Fitting Results: (array([ 1.50097289, -0.15755471, 4.00094662]), 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: [5.07672594 5.06275378 5.059604 ] Fitting Results: (array([ 5.05830177, -0.09676449, 81.65832907]), 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: [[1.6714041219811173, 1.671404121984834], [1.671404121982752], [1.6714041219878355], [1.6714041219869615], [1.671404121986397]] Formation Energy Fits By Size: [[1.5004727677815313, 1.5008247029006], [1.5006275527234614], [1.501109047831238], [1.5010262377543615], [1.500972886108628]] Relaxation Volume Fits By Size: [[5.048094475399531, 5.055277383975151], [5.0512535977107875], [5.0610807935528], [5.059390660402919], [5.058301766533301]] [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" 1.671404121984834 "source-unit" "eV" "source-std-uncert-value" 3.317552000227345e-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" 3.9173715934157367 "source-unit" "angstrom" } "host-b" { "source-value" 3.9173715934157367 "source-unit" "angstrom" } "host-c" { "source-value" 3.9173715934157367 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.770000000538929 "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" 3.9173715934157367 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9173715934157367 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9173715934157367 "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" [ "Pt" ] } } { "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" 1.5008247029006 "source-unit" "eV" "source-std-uncert-value" 0.0002843642835005918 } "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" 3.9173715934157367 "source-unit" "angstrom" } "host-b" { "source-value" 3.9173715934157367 "source-unit" "angstrom" } "host-c" { "source-value" 3.9173715934157367 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.770000000538929 "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" 3.9173715934157367 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9173715934157367 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9173715934157367 "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" [ "Pt" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.055277383975151 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00585575827165367 } "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" 3.9173715934157367 "source-unit" "angstrom" } "host-b" { "source-value" 3.9173715934157367 "source-unit" "angstrom" } "host-c" { "source-value" 3.9173715934157367 "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" [ "Pt" ] } } ]