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: Cr bcc MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001 [2.8809778466820717] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.40488923 0. 0. ] [ 0. 14.40488923 0. ] [ 0. 0. 14.40488923]] Unrelaxed Cell Vector: [14.404889233410358, 0.0, 14.404889233410358, 0.0, 0.0, 14.404889233410358] Unrelaxed Cell Energy: -1025.0000000448922 Energy of Unrelaxed Cell With Vacancy: -1025.0000000448922 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:46 -1018.647697* 0.7700 FIRE: 1 16:55:46 -1018.708054* 0.6921 FIRE: 2 16:55:46 -1018.804712* 0.5410 FIRE: 3 16:55:46 -1018.899077* 0.3315 FIRE: 4 16:55:46 -1018.955959* 0.1317 FIRE: 5 16:55:46 -1018.964338* 0.1450 FIRE: 6 16:55:46 -1018.965825* 0.1395 FIRE: 7 16:55:46 -1018.968591* 0.1286 FIRE: 8 16:55:46 -1018.972250* 0.1128 FIRE: 9 16:55:46 -1018.976299* 0.0928 FIRE: 10 16:55:46 -1018.980192* 0.0726 FIRE: 11 16:55:46 -1018.983427* 0.0528 FIRE: 12 16:55:46 -1018.985640* 0.0319 FIRE: 13 16:55:46 -1018.986740* 0.0229 FIRE: 14 16:55:46 -1018.986646* 0.0467 FIRE: 15 16:55:46 -1018.986694* 0.0461 FIRE: 16 16:55:46 -1018.986788* 0.0450 FIRE: 17 16:55:46 -1018.986923* 0.0433 FIRE: 18 16:55:46 -1018.987092* 0.0412 FIRE: 19 16:55:46 -1018.987285* 0.0385 FIRE: 20 16:55:46 -1018.987494* 0.0353 FIRE: 21 16:55:46 -1018.987707* 0.0318 FIRE: 22 16:55:46 -1018.987935* 0.0275 FIRE: 23 16:55:46 -1018.988164* 0.0224 FIRE: 24 16:55:46 -1018.988371* 0.0164 FIRE: 25 16:55:46 -1018.988532* 0.0097 FIRE: 26 16:55:46 -1018.988628* 0.0111 FIRE: 27 16:55:46 -1018.988660* 0.0122 FIRE: 28 16:55:46 -1018.988664* 0.0121 FIRE: 29 16:55:46 -1018.988672* 0.0119 FIRE: 30 16:55:46 -1018.988683* 0.0116 FIRE: 31 16:55:46 -1018.988697* 0.0112 FIRE: 32 16:55:46 -1018.988714* 0.0107 FIRE: 33 16:55:46 -1018.988733* 0.0101 FIRE: 34 16:55:46 -1018.988753* 0.0095 FIRE: 35 16:55:46 -1018.988776* 0.0087 FIRE: 36 16:55:46 -1018.988801* 0.0077 FIRE: 37 16:55:46 -1018.988827* 0.0065 FIRE: 38 16:55:46 -1018.988853* 0.0052 FIRE: 39 16:55:46 -1018.988875* 0.0037 FIRE: 40 16:55:46 -1018.988894* 0.0040 FIRE: 41 16:55:46 -1018.988908* 0.0048 FIRE: 42 16:55:46 -1018.988918* 0.0052 FIRE: 43 16:55:46 -1018.988926* 0.0050 FIRE: 44 16:55:46 -1018.988935* 0.0045 FIRE: 45 16:55:46 -1018.988942* 0.0038 FIRE: 46 16:55:46 -1018.988943* 0.0027 FIRE: 47 16:55:46 -1018.988943* 0.0026 FIRE: 48 16:55:46 -1018.988944* 0.0025 FIRE: 49 16:55:46 -1018.988945* 0.0024 FIRE: 50 16:55:46 -1018.988947* 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.906954 Iterations: 432 Function evaluations: 774 Current VFE: 1.9069544676498253 Energy of Supercell: -1025.0000000448922 Unrelaxed Cell Volume: 2989.0265271156563 Current Relaxed Cell Volume: 2984.467946067415 Current Relaxation Volume: 4.558581048241194 Current Cell: [[1.43975624e+01 0.00000000e+00 0.00000000e+00] [3.10592105e-05 1.43975625e+01 0.00000000e+00] [5.07164308e-05 3.47410313e-05 1.43975627e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:55 -1018.993046* 0.0032 FIRE: 1 16:55:55 -1018.993048* 0.0028 FIRE: 2 16:55:55 -1018.993051* 0.0019 FIRE: 3 16:55:55 -1018.993054* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.906946 Iterations: 311 Function evaluations: 576 Current VFE: 1.9069456807238794 Energy of Supercell: -1025.0000000448922 Unrelaxed Cell Volume: 2989.0265271156563 Current Relaxed Cell Volume: 2984.464959011792 Current Relaxation Volume: 4.561568103864374 Current Cell: [[ 1.43975575e+01 0.00000000e+00 0.00000000e+00] [ 2.26574079e-08 1.43975577e+01 0.00000000e+00] [-1.44667445e-07 5.02923418e-07 1.43975579e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:01 -1018.993054* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.906946 Iterations: 106 Function evaluations: 267 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:05 -1018.993054* 0.0008 FIRE: 1 16:56:05 -1018.993055* 0.0007 FIRE: 2 16:56:05 -1018.993055* 0.0006 FIRE: 3 16:56:05 -1018.993056* 0.0005 FIRE: 4 16:56:05 -1018.993057* 0.0003 FIRE: 5 16:56:05 -1018.993057* 0.0004 FIRE: 6 16:56:05 -1018.993057* 0.0005 FIRE: 7 16:56:05 -1018.993057* 0.0005 FIRE: 8 16:56:05 -1018.993058* 0.0005 FIRE: 9 16:56:05 -1018.993058* 0.0004 FIRE: 10 16:56:05 -1018.993058* 0.0004 FIRE: 11 16:56:05 -1018.993058* 0.0003 FIRE: 12 16:56:05 -1018.993058* 0.0003 FIRE: 13 16:56:05 -1018.993058* 0.0002 FIRE: 14 16:56:05 -1018.993058* 0.0001 FIRE: 15 16:56:05 -1018.993058* 0.0001 FIRE: 16 16:56:05 -1018.993058* 0.0001 FIRE: 17 16:56:05 -1018.993058* 0.0001 FIRE: 18 16:56:05 -1018.993058* 0.0001 FIRE: 19 16:56:05 -1018.993058* 0.0001 FIRE: 20 16:56:05 -1018.993058* 0.0001 Optimization terminated successfully. Current function value: 1.906942 Iterations: 189 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.9069424146822485 Vacancy Formation Energy (unrelaxed): 2.252302792415321 Unrelaxed Cell Volume: 2989.0265271156563 Relaxed Cell Volume: 2984.464959011792 Relaxation Volume: 4.561568103864374 Relaxed Cell Vector: [14.397555552756216, 2.314713366518522e-08, 14.397555428883432, -1.4817157121040917e-07, 5.007459180948366e-07, 14.397555560251124] Unrelaxed Cell Vector: [14.404889233410358, 0.0, 14.404889233410358, 0.0, 0.0, 14.404889233410358] Relaxed Cell: [[ 1.43975556e+01 0.00000000e+00 0.00000000e+00] [ 2.31471337e-08 1.43975554e+01 0.00000000e+00] [-1.48171571e-07 5.00745918e-07 1.43975556e+01]] Unrelaxed Cell: [[14.40488923 0. 0. ] [ 0. 14.40488923 0. ] [ 0. 0. 14.40488923]] Supercell Size: 6 Unrelaxed Cell: [[17.28586708 0. 0. ] [ 0. 17.28586708 0. ] [ 0. 0. 17.28586708]] Unrelaxed Cell Vector: [17.28586708009243, 0.0, 17.28586708009243, 0.0, 0.0, 17.28586708009243] Unrelaxed Cell Energy: -1771.2000000775643 Energy of Unrelaxed Cell With Vacancy: -1771.2000000775643 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:11 -1764.847697* 0.7700 FIRE: 1 16:56:11 -1764.908050* 0.6921 FIRE: 2 16:56:11 -1765.004677* 0.5410 FIRE: 3 16:56:11 -1765.098979* 0.3315 FIRE: 4 16:56:11 -1765.155830* 0.1315 FIRE: 5 16:56:11 -1765.164327* 0.1457 FIRE: 6 16:56:11 -1765.165825* 0.1401 FIRE: 7 16:56:11 -1765.168611* 0.1291 FIRE: 8 16:56:11 -1765.172297* 0.1131 FIRE: 9 16:56:11 -1765.176377* 0.0928 FIRE: 10 16:56:11 -1765.180302* 0.0726 FIRE: 11 16:56:11 -1765.183573* 0.0530 FIRE: 12 16:56:11 -1765.185827* 0.0322 FIRE: 13 16:56:11 -1765.186988* 0.0231 FIRE: 14 16:56:11 -1765.186982* 0.0469 FIRE: 15 16:56:11 -1765.187032* 0.0463 FIRE: 16 16:56:11 -1765.187131* 0.0452 FIRE: 17 16:56:11 -1765.187273* 0.0435 FIRE: 18 16:56:11 -1765.187452* 0.0413 FIRE: 19 16:56:11 -1765.187657* 0.0387 FIRE: 20 16:56:11 -1765.187880* 0.0355 FIRE: 21 16:56:11 -1765.188109* 0.0320 FIRE: 22 16:56:11 -1765.188358* 0.0278 FIRE: 23 16:56:11 -1765.188613* 0.0227 FIRE: 24 16:56:11 -1765.188855* 0.0168 FIRE: 25 16:56:11 -1765.189061* 0.0102 FIRE: 26 16:56:11 -1765.189216* 0.0116 FIRE: 27 16:56:11 -1765.189320* 0.0130 FIRE: 28 16:56:11 -1765.189395* 0.0159 FIRE: 29 16:56:11 -1765.189472* 0.0185 FIRE: 30 16:56:11 -1765.189572* 0.0186 FIRE: 31 16:56:11 -1765.189686* 0.0157 FIRE: 32 16:56:11 -1765.189763* 0.0106 FIRE: 33 16:56:11 -1765.189733* 0.0064 FIRE: 34 16:56:11 -1765.189738* 0.0062 FIRE: 35 16:56:11 -1765.189747* 0.0060 FIRE: 36 16:56:11 -1765.189759* 0.0056 FIRE: 37 16:56:11 -1765.189774* 0.0051 FIRE: 38 16:56:11 -1765.189790* 0.0045 FIRE: 39 16:56:11 -1765.189807* 0.0039 FIRE: 40 16:56:11 -1765.189823* 0.0035 FIRE: 41 16:56:11 -1765.189839* 0.0031 FIRE: 42 16:56:11 -1765.189854* 0.0025 FIRE: 43 16:56:11 -1765.189867* 0.0018 FIRE: 44 16:56:11 -1765.189878* 0.0017 FIRE: 45 16:56:11 -1765.189884* 0.0015 FIRE: 46 16:56:11 -1765.189886* 0.0012 FIRE: 47 16:56:11 -1765.189886* 0.0012 FIRE: 48 16:56:11 -1765.189886* 0.0011 FIRE: 49 16:56:11 -1765.189887* 0.0011 FIRE: 50 16:56:11 -1765.189887* 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: 1.907743 Iterations: 386 Function evaluations: 685 Current VFE: 1.907742872029985 Energy of Supercell: -1771.2000000775643 Unrelaxed Cell Volume: 5165.037838855858 Current Relaxed Cell Volume: 5160.487036145792 Current Relaxation Volume: 4.550802710065909 Current Cell: [[1.72807892e+01 0.00000000e+00 0.00000000e+00] [3.89414936e-05 1.72807896e+01 0.00000000e+00] [8.47104447e-05 3.74056587e-05 1.72807877e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:23 -1765.192257* 0.0029 FIRE: 1 16:56:23 -1765.192258* 0.0026 FIRE: 2 16:56:23 -1765.192260* 0.0021 FIRE: 3 16:56:23 -1765.192262* 0.0014 FIRE: 4 16:56:23 -1765.192263* 0.0005 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.907737 Iterations: 256 Function evaluations: 492 Current VFE: 1.907736795845267 Energy of Supercell: -1771.2000000775643 Unrelaxed Cell Volume: 5165.037838855858 Current Relaxed Cell Volume: 5160.483696677421 Current Relaxation Volume: 4.55414217843736 Current Cell: [[ 1.72807853e+01 0.00000000e+00 0.00000000e+00] [-1.12968933e-08 1.72807852e+01 0.00000000e+00] [ 2.07562619e-07 6.92513210e-08 1.72807849e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:33 -1765.192263* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.907737 Iterations: 138 Function evaluations: 308 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:40 -1765.192263* 0.0006 FIRE: 1 16:56:40 -1765.192263* 0.0005 FIRE: 2 16:56:40 -1765.192264* 0.0004 FIRE: 3 16:56:40 -1765.192264* 0.0003 FIRE: 4 16:56:40 -1765.192264* 0.0002 FIRE: 5 16:56:40 -1765.192264* 0.0001 FIRE: 6 16:56:40 -1765.192264* 0.0001 FIRE: 7 16:56:40 -1765.192264* 0.0001 FIRE: 8 16:56:40 -1765.192264* 0.0001 FIRE: 9 16:56:40 -1765.192264* 0.0001 FIRE: 10 16:56:40 -1765.192264* 0.0001 FIRE: 11 16:56:40 -1765.192264* 0.0001 FIRE: 12 16:56:40 -1765.192264* 0.0001 FIRE: 13 16:56:40 -1765.192264* 0.0001 FIRE: 14 16:56:40 -1765.192264* 0.0001 FIRE: 15 16:56:40 -1765.192264* 0.0001 FIRE: 16 16:56:40 -1765.192264* 0.0000 FIRE: 17 16:56:40 -1765.192264* 0.0000 FIRE: 18 16:56:40 -1765.192264* 0.0000 FIRE: 19 16:56:40 -1765.192264* 0.0000 FIRE: 20 16:56:40 -1765.192264* 0.0000 Optimization terminated successfully. Current function value: 1.907736 Iterations: 168 Function evaluations: 407 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.907735827985789 Vacancy Formation Energy (unrelaxed): 2.252302792413275 Unrelaxed Cell Volume: 5165.037838855858 Relaxed Cell Volume: 5160.483696677421 Relaxation Volume: 4.55414217843736 Relaxed Cell Vector: [17.280783398623257, -1.1230043588683565e-08, 17.280783526503228, 2.1171892785766535e-07, 7.046579886159475e-08, 17.280783555890913] Unrelaxed Cell Vector: [17.28586708009243, 0.0, 17.28586708009243, 0.0, 0.0, 17.28586708009243] Relaxed Cell: [[ 1.72807834e+01 0.00000000e+00 0.00000000e+00] [-1.12300436e-08 1.72807835e+01 0.00000000e+00] [ 2.11718928e-07 7.04657989e-08 1.72807836e+01]] Unrelaxed Cell: [[17.28586708 0. 0. ] [ 0. 17.28586708 0. ] [ 0. 0. 17.28586708]] Supercell Size: 7 Unrelaxed Cell: [[20.16684493 0. 0. ] [ 0. 20.16684493 0. ] [ 0. 0. 20.16684493]] Unrelaxed Cell Vector: [20.166844926774502, 0.0, 20.166844926774502, 0.0, 0.0, 20.166844926774502] Unrelaxed Cell Energy: -2812.6000001231214 Energy of Unrelaxed Cell With Vacancy: -2812.6000001231214 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:48 -2806.247697* 0.7700 FIRE: 1 16:56:48 -2806.308051* 0.6921 FIRE: 2 16:56:48 -2806.404688* 0.5410 FIRE: 3 16:56:48 -2806.499007* 0.3315 FIRE: 4 16:56:48 -2806.555861* 0.1315 FIRE: 5 16:56:49 -2806.564326* 0.1459 FIRE: 6 16:56:49 -2806.565823* 0.1403 FIRE: 7 16:56:49 -2806.568610* 0.1293 FIRE: 8 16:56:49 -2806.572298* 0.1133 FIRE: 9 16:56:49 -2806.576383* 0.0930 FIRE: 10 16:56:49 -2806.580317* 0.0726 FIRE: 11 16:56:49 -2806.583600* 0.0530 FIRE: 12 16:56:49 -2806.585872* 0.0323 FIRE: 13 16:56:49 -2806.587057* 0.0232 FIRE: 14 16:56:49 -2806.587083* 0.0469 FIRE: 15 16:56:49 -2806.587135* 0.0464 FIRE: 16 16:56:49 -2806.587235* 0.0452 FIRE: 17 16:56:49 -2806.587380* 0.0436 FIRE: 18 16:56:49 -2806.587562* 0.0414 FIRE: 19 16:56:49 -2806.587771* 0.0387 FIRE: 20 16:56:49 -2806.587999* 0.0356 FIRE: 21 16:56:49 -2806.588235* 0.0321 FIRE: 22 16:56:49 -2806.588492* 0.0279 FIRE: 23 16:56:49 -2806.588758* 0.0228 FIRE: 24 16:56:49 -2806.589015* 0.0170 FIRE: 25 16:56:49 -2806.589240* 0.0104 FIRE: 26 16:56:49 -2806.589419* 0.0118 FIRE: 27 16:56:49 -2806.589553* 0.0132 FIRE: 28 16:56:49 -2806.589662* 0.0159 FIRE: 29 16:56:49 -2806.589781* 0.0186 FIRE: 30 16:56:49 -2806.589930* 0.0188 FIRE: 31 16:56:49 -2806.590101* 0.0159 FIRE: 32 16:56:49 -2806.590237* 0.0101 FIRE: 33 16:56:49 -2806.590252* 0.0059 FIRE: 34 16:56:49 -2806.590256* 0.0058 FIRE: 35 16:56:49 -2806.590263* 0.0055 FIRE: 36 16:56:49 -2806.590273* 0.0052 FIRE: 37 16:56:49 -2806.590285* 0.0047 FIRE: 38 16:56:49 -2806.590298* 0.0041 FIRE: 39 16:56:49 -2806.590311* 0.0035 FIRE: 40 16:56:49 -2806.590323* 0.0031 FIRE: 41 16:56:49 -2806.590336* 0.0027 FIRE: 42 16:56:49 -2806.590348* 0.0022 FIRE: 43 16:56:49 -2806.590358* 0.0015 FIRE: 44 16:56:49 -2806.590367* 0.0011 FIRE: 45 16:56:49 -2806.590372* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.908135 Iterations: 621 Function evaluations: 1031 Current VFE: 1.90813458212142 Energy of Supercell: -2812.6000001231214 Unrelaxed Cell Volume: 8201.888790405355 Current Relaxed Cell Volume: 8197.339059654514 Current Relaxation Volume: 4.549730750841263 Current Cell: [[ 2.01631154e+01 0.00000000e+00 0.00000000e+00] [-6.73605511e-07 2.01631152e+01 0.00000000e+00] [ 8.38754721e-07 -4.95256483e-07 2.01631152e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:10 -2806.591866* 0.0014 FIRE: 1 16:57:10 -2806.591867* 0.0013 FIRE: 2 16:57:10 -2806.591869* 0.0011 FIRE: 3 16:57:10 -2806.591870* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.908130 Iterations: 131 Function evaluations: 309 Current VFE: 1.908130043501842 Energy of Supercell: -2812.6000001231214 Unrelaxed Cell Volume: 8201.888790405355 Current Relaxed Cell Volume: 8197.33769630848 Current Relaxation Volume: 4.551094096876113 Current Cell: [[ 2.01631143e+01 0.00000000e+00 0.00000000e+00] [-6.95136232e-07 2.01631142e+01 0.00000000e+00] [ 8.59645654e-07 -4.97459391e-07 2.01631140e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:16 -2806.591870* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.908130 Iterations: 111 Function evaluations: 273 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:20 -2806.591870* 0.0008 FIRE: 1 16:57:20 -2806.591870* 0.0007 FIRE: 2 16:57:20 -2806.591871* 0.0005 FIRE: 3 16:57:21 -2806.591871* 0.0003 FIRE: 4 16:57:21 -2806.591871* 0.0001 FIRE: 5 16:57:21 -2806.591871* 0.0001 FIRE: 6 16:57:21 -2806.591872* 0.0003 FIRE: 7 16:57:21 -2806.591872* 0.0004 FIRE: 8 16:57:21 -2806.591872* 0.0004 FIRE: 9 16:57:21 -2806.591872* 0.0003 FIRE: 10 16:57:21 -2806.591872* 0.0003 FIRE: 11 16:57:21 -2806.591872* 0.0003 FIRE: 12 16:57:21 -2806.591872* 0.0002 FIRE: 13 16:57:21 -2806.591872* 0.0002 FIRE: 14 16:57:21 -2806.591872* 0.0001 FIRE: 15 16:57:21 -2806.591872* 0.0001 FIRE: 16 16:57:21 -2806.591872* 0.0000 FIRE: 17 16:57:21 -2806.591872* 0.0001 FIRE: 18 16:57:21 -2806.591872* 0.0001 FIRE: 19 16:57:21 -2806.591872* 0.0001 FIRE: 20 16:57:21 -2806.591872* 0.0001 Optimization terminated successfully. Current function value: 1.908128 Iterations: 170 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.908128446108094 Vacancy Formation Energy (unrelaxed): 2.2523027924162307 Unrelaxed Cell Volume: 8201.888790405355 Relaxed Cell Volume: 8197.33769630848 Relaxation Volume: 4.551094096876113 Relaxed Cell Vector: [20.163113338593476, -7.166489505097626e-07, 20.163113701099014, 8.842872193350542e-07, -4.83411228448279e-07, 20.16311319793799] Unrelaxed Cell Vector: [20.166844926774502, 0.0, 20.166844926774502, 0.0, 0.0, 20.166844926774502] Relaxed Cell: [[ 2.01631133e+01 0.00000000e+00 0.00000000e+00] [-7.16648951e-07 2.01631137e+01 0.00000000e+00] [ 8.84287219e-07 -4.83411228e-07 2.01631132e+01]] Unrelaxed Cell: [[20.16684493 0. 0. ] [ 0. 20.16684493 0. ] [ 0. 0. 20.16684493]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.252302792415321, 2.252302792413275, 2.2523027924162307] Formation Energy By Size: [1.9069424146822485, 1.907735827985789, 1.908128446108094] Relaxation Volume By Size: [4.561568103864374, 4.55414217843736, 4.551094096876113] [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: [2.25230279 2.25230279] Fitting Results: (array([2.25230279e+00, 6.07097815e-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: [1.90694241 1.90773583] Fitting Results: (array([ 1.90882568, -0.23540834]), 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: [4.5615681 4.55414218] Fitting Results: (array([4.54394173, 2.20329656]), 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: [2.25230279 2.25230279] Fitting Results: (array([ 2.25230279e+00, -1.72454117e-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: [1.90773583 1.90812845] Fitting Results: (array([ 1.90879621, -0.22904166]), 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: [4.55414218 4.5510941 ] Fitting Results: (array([4.54590996, 1.77815958]), 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: [2.25230279 2.25230279 2.25230279] Fitting Results: (array([ 2.25230279e+00, -6.95954628e-11]), array([4.51913111e-24]), 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: [1.90694241 1.90773583 1.90812845] Fitting Results: (array([ 1.90881247, -0.23356033]), array([3.36978737e-11]), 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: [4.5615681 4.55414218 4.5510941 ] Fitting Results: (array([4.54482408, 2.0798946 ]), array([1.50256926e-07]), 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: [2.25230279 2.25230279 2.25230279] Fitting Results: (array([ 2.25230279e+00, -1.42289443e-08, 6.03615004e-08]), 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: [1.90694241 1.90773583 1.90812845] Fitting Results: (array([ 1.9087653 , -0.19489541, -0.16482907]), 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: [4.5615681 4.55414218 4.5510941 ] Fitting Results: (array([ 4.54797342, -0.5019676 , 11.00651438]), 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: [2.25230279 2.25230279 2.25230279] Fitting Results: (array([ 2.25230279e+00, -7.42861063e-09, 1.41502833e-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: [1.90694241 1.90773583 1.90812845] Fitting Results: (array([ 1.90877378, -0.21346507, -0.3864016 ]), 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: [4.5615681 4.55414218 4.5510941 ] Fitting Results: (array([ 4.54740721, 0.73802759, 25.80209168]), 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: [2.25230279 2.25230279 2.25230279] Fitting Results: (array([ 2.25230279e+00, -5.18415644e-09, 4.58550043e-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: [1.90694241 1.90773583 1.90812845] Fitting Results: (array([ 1.90877931, -0.219594 , -1.25216199]), 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: [4.5615681 4.55414218 4.5510941 ] Fitting Results: (array([ 4.54703853, 1.14728874, 83.61352201]), 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: [[2.252302792410464, 2.252302792421258], [2.2523027924153034], [2.252302792432574], [2.252302792429469], [2.252302792427448]] Formation Energy Fits By Size: [[1.9088256814247182, 1.9087962060641408], [1.9088124676921439], [1.9087653044764383], [1.9087737837741805], [1.9087793050546358]] Relaxation Volume Fits By Size: [[4.543941731422231, 4.545909958157774], [4.544824082688513], [4.54797342167084], [4.547407213821738], [4.547038528533659]] [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" 2.252302792421258 "source-unit" "eV" "source-std-uncert-value" 1.5973937479830682e-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" [ "bcc" ] } "host-a" { "source-value" 2.8809778466820717 "source-unit" "angstrom" } "host-b" { "source-value" 2.8809778466820717 "source-unit" "angstrom" } "host-c" { "source-value" 2.8809778466820717 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.100000000179505 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8809778466820717 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8809778466820717 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8809778466820717 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cr" ] } } { "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" 1.9087962060641408 "source-unit" "eV" "source-std-uncert-value" 3.0942847143070146e-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" [ "bcc" ] } "host-a" { "source-value" 2.8809778466820717 "source-unit" "angstrom" } "host-b" { "source-value" 2.8809778466820717 "source-unit" "angstrom" } "host-c" { "source-value" 2.8809778466820717 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.100000000179505 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8809778466820717 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8809778466820717 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8809778466820717 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.545909958157774 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0022521329887244114 } "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" [ "bcc" ] } "host-a" { "source-value" 2.8809778466820717 "source-unit" "angstrom" } "host-b" { "source-value" 2.8809778466820717 "source-unit" "angstrom" } "host-c" { "source-value" 2.8809778466820717 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } } ]