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_LeeBaskesKim_2001_Cr__MO_134550636109_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: -1025.0000000447224 Energy of Unrelaxed Cell With Vacancy: -1025.0000000447224 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:45 -1018.647697* 0.7700 FIRE: 1 16:55:45 -1018.708054* 0.6921 FIRE: 2 16:55:45 -1018.804712* 0.5410 FIRE: 3 16:55:45 -1018.899077* 0.3315 FIRE: 4 16:55:45 -1018.955959* 0.1317 FIRE: 5 16:55:45 -1018.964338* 0.1450 FIRE: 6 16:55:45 -1018.965825* 0.1395 FIRE: 7 16:55:45 -1018.968591* 0.1286 FIRE: 8 16:55:45 -1018.972250* 0.1128 FIRE: 9 16:55:45 -1018.976299* 0.0928 FIRE: 10 16:55:45 -1018.980192* 0.0726 FIRE: 11 16:55:45 -1018.983428* 0.0528 FIRE: 12 16:55:45 -1018.985640* 0.0319 FIRE: 13 16:55:45 -1018.986740* 0.0229 FIRE: 14 16:55:45 -1018.986646* 0.0467 FIRE: 15 16:55:45 -1018.986694* 0.0461 FIRE: 16 16:55:45 -1018.986788* 0.0450 FIRE: 17 16:55:45 -1018.986923* 0.0433 FIRE: 18 16:55:45 -1018.987092* 0.0412 FIRE: 19 16:55:45 -1018.987285* 0.0385 FIRE: 20 16:55:45 -1018.987494* 0.0353 FIRE: 21 16:55:45 -1018.987707* 0.0318 FIRE: 22 16:55:45 -1018.987935* 0.0275 FIRE: 23 16:55:45 -1018.988164* 0.0224 FIRE: 24 16:55:45 -1018.988371* 0.0164 FIRE: 25 16:55:45 -1018.988532* 0.0097 FIRE: 26 16:55:45 -1018.988628* 0.0111 FIRE: 27 16:55:45 -1018.988660* 0.0122 FIRE: 28 16:55:45 -1018.988664* 0.0121 FIRE: 29 16:55:45 -1018.988672* 0.0119 FIRE: 30 16:55:45 -1018.988683* 0.0116 FIRE: 31 16:55:45 -1018.988697* 0.0112 FIRE: 32 16:55:45 -1018.988714* 0.0107 FIRE: 33 16:55:45 -1018.988733* 0.0101 FIRE: 34 16:55:45 -1018.988753* 0.0095 FIRE: 35 16:55:45 -1018.988776* 0.0087 FIRE: 36 16:55:45 -1018.988801* 0.0077 FIRE: 37 16:55:45 -1018.988827* 0.0065 FIRE: 38 16:55:45 -1018.988853* 0.0052 FIRE: 39 16:55:45 -1018.988875* 0.0037 FIRE: 40 16:55:45 -1018.988894* 0.0040 FIRE: 41 16:55:45 -1018.988908* 0.0048 FIRE: 42 16:55:45 -1018.988918* 0.0052 FIRE: 43 16:55:45 -1018.988926* 0.0050 FIRE: 44 16:55:45 -1018.988935* 0.0045 FIRE: 45 16:55:45 -1018.988942* 0.0038 FIRE: 46 16:55:45 -1018.988943* 0.0027 FIRE: 47 16:55:45 -1018.988943* 0.0026 FIRE: 48 16:55:45 -1018.988944* 0.0025 FIRE: 49 16:55:45 -1018.988945* 0.0024 FIRE: 50 16:55:45 -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: 399 Function evaluations: 731 Current VFE: 1.9069544886233416 Energy of Supercell: -1025.0000000447224 Unrelaxed Cell Volume: 2989.0265271156563 Current Relaxed Cell Volume: 2984.467810621813 Current Relaxation Volume: 4.558716493843349 Current Cell: [[1.43975622e+01 0.00000000e+00 0.00000000e+00] [4.32531876e-05 1.43975627e+01 0.00000000e+00] [3.48901864e-05 8.26752305e-05 1.43975620e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:49 -1018.993046* 0.0032 FIRE: 1 16:55:49 -1018.993048* 0.0028 FIRE: 2 16:55:49 -1018.993051* 0.0019 FIRE: 3 16:55:49 -1018.993054* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.906946 Iterations: 298 Function evaluations: 548 Current VFE: 1.9069456781359122 Energy of Supercell: -1025.0000000447224 Unrelaxed Cell Volume: 2989.0265271156563 Current Relaxed Cell Volume: 2984.464960337977 Current Relaxation Volume: 4.561566777679218 Current Cell: [[1.43975577e+01 0.00000000e+00 0.00000000e+00] [7.47504464e-08 1.43975576e+01 0.00000000e+00] [2.24326281e-07 6.17901019e-08 1.43975578e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:53 -1018.993054* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.906946 Iterations: 104 Function evaluations: 255 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:55 -1018.993054* 0.0008 FIRE: 1 16:55:55 -1018.993055* 0.0007 FIRE: 2 16:55:55 -1018.993055* 0.0006 FIRE: 3 16:55:55 -1018.993056* 0.0005 FIRE: 4 16:55:55 -1018.993057* 0.0003 FIRE: 5 16:55:55 -1018.993057* 0.0004 FIRE: 6 16:55:55 -1018.993057* 0.0005 FIRE: 7 16:55:55 -1018.993057* 0.0005 FIRE: 8 16:55:55 -1018.993058* 0.0005 FIRE: 9 16:55:55 -1018.993058* 0.0005 FIRE: 10 16:55:55 -1018.993058* 0.0004 FIRE: 11 16:55:55 -1018.993058* 0.0003 FIRE: 12 16:55:55 -1018.993058* 0.0003 FIRE: 13 16:55:55 -1018.993058* 0.0002 FIRE: 14 16:55:55 -1018.993058* 0.0001 FIRE: 15 16:55:55 -1018.993058* 0.0001 FIRE: 16 16:55:55 -1018.993058* 0.0001 FIRE: 17 16:55:55 -1018.993058* 0.0001 FIRE: 18 16:55:55 -1018.993058* 0.0001 FIRE: 19 16:55:55 -1018.993058* 0.0001 FIRE: 20 16:55:55 -1018.993058* 0.0001 Optimization terminated successfully. Current function value: 1.906942 Iterations: 167 Function evaluations: 411 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.9069424121405518 Vacancy Formation Energy (unrelaxed): 2.2523027923829204 Unrelaxed Cell Volume: 2989.0265271156563 Relaxed Cell Volume: 2984.464960337977 Relaxation Volume: 4.561566777679218 Relaxed Cell Vector: [14.397555548370153, 7.671564723237396e-08, 14.397555689757882, 2.282669292648941e-07, 6.28872137381431e-08, 14.397555543448263] Unrelaxed Cell Vector: [14.404889233410358, 0.0, 14.404889233410358, 0.0, 0.0, 14.404889233410358] Relaxed Cell: [[1.43975555e+01 0.00000000e+00 0.00000000e+00] [7.67156472e-08 1.43975557e+01 0.00000000e+00] [2.28266929e-07 6.28872137e-08 1.43975555e+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: -1771.2000000772364 Energy of Unrelaxed Cell With Vacancy: -1771.2000000772364 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:56 -1764.847697* 0.7700 FIRE: 1 16:55:56 -1764.908050* 0.6921 FIRE: 2 16:55:56 -1765.004677* 0.5410 FIRE: 3 16:55:56 -1765.098979* 0.3315 FIRE: 4 16:55:56 -1765.155830* 0.1315 FIRE: 5 16:55:56 -1765.164327* 0.1457 FIRE: 6 16:55:56 -1765.165825* 0.1401 FIRE: 7 16:55:56 -1765.168611* 0.1291 FIRE: 8 16:55:56 -1765.172297* 0.1131 FIRE: 9 16:55:56 -1765.176377* 0.0928 FIRE: 10 16:55:56 -1765.180302* 0.0726 FIRE: 11 16:55:57 -1765.183573* 0.0530 FIRE: 12 16:55:57 -1765.185827* 0.0322 FIRE: 13 16:55:57 -1765.186988* 0.0231 FIRE: 14 16:55:57 -1765.186982* 0.0469 FIRE: 15 16:55:57 -1765.187032* 0.0463 FIRE: 16 16:55:57 -1765.187131* 0.0452 FIRE: 17 16:55:57 -1765.187273* 0.0435 FIRE: 18 16:55:57 -1765.187452* 0.0413 FIRE: 19 16:55:57 -1765.187657* 0.0387 FIRE: 20 16:55:57 -1765.187880* 0.0355 FIRE: 21 16:55:57 -1765.188109* 0.0320 FIRE: 22 16:55:57 -1765.188358* 0.0278 FIRE: 23 16:55:57 -1765.188613* 0.0227 FIRE: 24 16:55:57 -1765.188855* 0.0168 FIRE: 25 16:55:57 -1765.189061* 0.0102 FIRE: 26 16:55:57 -1765.189216* 0.0116 FIRE: 27 16:55:57 -1765.189320* 0.0130 FIRE: 28 16:55:57 -1765.189395* 0.0159 FIRE: 29 16:55:57 -1765.189472* 0.0185 FIRE: 30 16:55:57 -1765.189572* 0.0186 FIRE: 31 16:55:57 -1765.189686* 0.0157 FIRE: 32 16:55:57 -1765.189763* 0.0106 FIRE: 33 16:55:57 -1765.189733* 0.0064 FIRE: 34 16:55:57 -1765.189738* 0.0062 FIRE: 35 16:55:57 -1765.189747* 0.0060 FIRE: 36 16:55:57 -1765.189759* 0.0056 FIRE: 37 16:55:57 -1765.189774* 0.0051 FIRE: 38 16:55:57 -1765.189790* 0.0045 FIRE: 39 16:55:57 -1765.189807* 0.0039 FIRE: 40 16:55:57 -1765.189823* 0.0035 FIRE: 41 16:55:57 -1765.189839* 0.0031 FIRE: 42 16:55:57 -1765.189854* 0.0025 FIRE: 43 16:55:57 -1765.189867* 0.0018 FIRE: 44 16:55:57 -1765.189878* 0.0017 FIRE: 45 16:55:57 -1765.189884* 0.0015 FIRE: 46 16:55:57 -1765.189886* 0.0012 FIRE: 47 16:55:57 -1765.189886* 0.0012 FIRE: 48 16:55:57 -1765.189886* 0.0011 FIRE: 49 16:55:57 -1765.189887* 0.0011 FIRE: 50 16:55:57 -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: 257 Function evaluations: 502 Current VFE: 1.9077428678249362 Energy of Supercell: -1771.2000000772364 Unrelaxed Cell Volume: 5165.037838855858 Current Relaxed Cell Volume: 5160.487224599263 Current Relaxation Volume: 4.550614256595509 Current Cell: [[1.72807886e+01 0.00000000e+00 0.00000000e+00] [3.24538228e-05 1.72807890e+01 0.00000000e+00] [3.91320482e-05 8.58130459e-05 1.72807896e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:00 -1765.192257* 0.0029 FIRE: 1 16:56:00 -1765.192258* 0.0026 FIRE: 2 16:56:00 -1765.192260* 0.0021 FIRE: 3 16:56:00 -1765.192262* 0.0014 FIRE: 4 16:56:00 -1765.192263* 0.0005 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.907737 Iterations: 253 Function evaluations: 486 Current VFE: 1.9077367925849558 Energy of Supercell: -1771.2000000772364 Unrelaxed Cell Volume: 5165.037838855858 Current Relaxed Cell Volume: 5160.48360741311 Current Relaxation Volume: 4.55423144274846 Current Cell: [[ 1.72807852e+01 0.00000000e+00 0.00000000e+00] [-3.58910085e-08 1.72807849e+01 0.00000000e+00] [ 2.43596265e-10 3.53603233e-07 1.72807849e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:05 -1765.192263* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.907737 Iterations: 138 Function evaluations: 312 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:09 -1765.192263* 0.0006 FIRE: 1 16:56:09 -1765.192263* 0.0005 FIRE: 2 16:56:09 -1765.192264* 0.0004 FIRE: 3 16:56:09 -1765.192264* 0.0003 FIRE: 4 16:56:09 -1765.192264* 0.0002 FIRE: 5 16:56:09 -1765.192264* 0.0001 FIRE: 6 16:56:09 -1765.192264* 0.0001 FIRE: 7 16:56:09 -1765.192264* 0.0001 FIRE: 8 16:56:09 -1765.192264* 0.0001 FIRE: 9 16:56:09 -1765.192264* 0.0001 FIRE: 10 16:56:09 -1765.192264* 0.0001 FIRE: 11 16:56:09 -1765.192264* 0.0001 FIRE: 12 16:56:09 -1765.192264* 0.0001 FIRE: 13 16:56:09 -1765.192264* 0.0001 FIRE: 14 16:56:09 -1765.192264* 0.0001 FIRE: 15 16:56:09 -1765.192264* 0.0001 FIRE: 16 16:56:09 -1765.192264* 0.0000 FIRE: 17 16:56:09 -1765.192264* 0.0000 FIRE: 18 16:56:09 -1765.192264* 0.0000 FIRE: 19 16:56:09 -1765.192264* 0.0000 FIRE: 20 16:56:09 -1765.192264* 0.0000 Optimization terminated successfully. Current function value: 1.907736 Iterations: 173 Function evaluations: 413 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.9077358246918266 Vacancy Formation Energy (unrelaxed): 2.2523027923832615 Unrelaxed Cell Volume: 5165.037838855858 Relaxed Cell Volume: 5160.48360741311 Relaxation Volume: 4.55423144274846 Relaxed Cell Vector: [17.280783633648074, -3.632314374230396e-08, 17.280783510224115, 2.4803406952857514e-10, 3.561907714436291e-07, 17.280783619114544] Unrelaxed Cell Vector: [17.28586708009243, 0.0, 17.28586708009243, 0.0, 0.0, 17.28586708009243] Relaxed Cell: [[ 1.72807836e+01 0.00000000e+00 0.00000000e+00] [-3.63231437e-08 1.72807835e+01 0.00000000e+00] [ 2.48034070e-10 3.56190771e-07 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: -2812.6000001226957 Energy of Unrelaxed Cell With Vacancy: -2812.6000001226957 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:13 -2806.247697* 0.7700 FIRE: 1 16:56:13 -2806.308051* 0.6921 FIRE: 2 16:56:13 -2806.404688* 0.5410 FIRE: 3 16:56:13 -2806.499007* 0.3315 FIRE: 4 16:56:13 -2806.555861* 0.1315 FIRE: 5 16:56:13 -2806.564326* 0.1459 FIRE: 6 16:56:13 -2806.565823* 0.1403 FIRE: 7 16:56:13 -2806.568610* 0.1293 FIRE: 8 16:56:13 -2806.572298* 0.1133 FIRE: 9 16:56:13 -2806.576383* 0.0930 FIRE: 10 16:56:13 -2806.580317* 0.0726 FIRE: 11 16:56:13 -2806.583600* 0.0530 FIRE: 12 16:56:13 -2806.585872* 0.0323 FIRE: 13 16:56:13 -2806.587057* 0.0232 FIRE: 14 16:56:13 -2806.587083* 0.0469 FIRE: 15 16:56:13 -2806.587135* 0.0464 FIRE: 16 16:56:13 -2806.587235* 0.0452 FIRE: 17 16:56:13 -2806.587380* 0.0436 FIRE: 18 16:56:13 -2806.587562* 0.0414 FIRE: 19 16:56:13 -2806.587771* 0.0387 FIRE: 20 16:56:13 -2806.587999* 0.0356 FIRE: 21 16:56:13 -2806.588235* 0.0321 FIRE: 22 16:56:13 -2806.588492* 0.0279 FIRE: 23 16:56:13 -2806.588758* 0.0228 FIRE: 24 16:56:13 -2806.589015* 0.0170 FIRE: 25 16:56:13 -2806.589240* 0.0104 FIRE: 26 16:56:13 -2806.589419* 0.0118 FIRE: 27 16:56:14 -2806.589553* 0.0132 FIRE: 28 16:56:14 -2806.589662* 0.0159 FIRE: 29 16:56:14 -2806.589781* 0.0186 FIRE: 30 16:56:14 -2806.589930* 0.0188 FIRE: 31 16:56:14 -2806.590101* 0.0159 FIRE: 32 16:56:14 -2806.590237* 0.0101 FIRE: 33 16:56:14 -2806.590252* 0.0059 FIRE: 34 16:56:14 -2806.590256* 0.0058 FIRE: 35 16:56:14 -2806.590263* 0.0055 FIRE: 36 16:56:14 -2806.590273* 0.0052 FIRE: 37 16:56:14 -2806.590285* 0.0047 FIRE: 38 16:56:14 -2806.590298* 0.0041 FIRE: 39 16:56:14 -2806.590311* 0.0035 FIRE: 40 16:56:14 -2806.590323* 0.0031 FIRE: 41 16:56:14 -2806.590336* 0.0027 FIRE: 42 16:56:14 -2806.590348* 0.0022 FIRE: 43 16:56:14 -2806.590358* 0.0015 FIRE: 44 16:56:14 -2806.590367* 0.0011 FIRE: 45 16:56:14 -2806.590372* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.908135 Iterations: 374 Function evaluations: 677 Current VFE: 1.9081345959043574 Energy of Supercell: -2812.6000001226957 Unrelaxed Cell Volume: 8201.888790405355 Current Relaxed Cell Volume: 8197.339214644855 Current Relaxation Volume: 4.549575760500375 Current Cell: [[2.01631154e+01 0.00000000e+00 0.00000000e+00] [1.74690709e-05 2.01631151e+01 0.00000000e+00] [4.50314281e-05 1.91976150e-05 2.01631156e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:22 -2806.591866* 0.0014 FIRE: 1 16:56:22 -2806.591867* 0.0013 FIRE: 2 16:56:22 -2806.591869* 0.0011 FIRE: 3 16:56:22 -2806.591870* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.908130 Iterations: 280 Function evaluations: 530 Current VFE: 1.9081300398079293 Energy of Supercell: -2812.6000001226957 Unrelaxed Cell Volume: 8201.888790405355 Current Relaxed Cell Volume: 8197.337569503192 Current Relaxation Volume: 4.55122090216355 Current Cell: [[ 2.01631144e+01 0.00000000e+00 0.00000000e+00] [-5.42891982e-07 2.01631141e+01 0.00000000e+00] [ 8.97793661e-09 -6.38056573e-07 2.01631136e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:28 -2806.591870* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.908130 Iterations: 99 Function evaluations: 261 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:30 -2806.591870* 0.0008 FIRE: 1 16:56:30 -2806.591870* 0.0007 FIRE: 2 16:56:30 -2806.591871* 0.0005 FIRE: 3 16:56:30 -2806.591871* 0.0003 FIRE: 4 16:56:30 -2806.591871* 0.0001 FIRE: 5 16:56:30 -2806.591871* 0.0001 FIRE: 6 16:56:30 -2806.591872* 0.0003 FIRE: 7 16:56:30 -2806.591872* 0.0004 FIRE: 8 16:56:30 -2806.591872* 0.0004 FIRE: 9 16:56:30 -2806.591872* 0.0003 FIRE: 10 16:56:30 -2806.591872* 0.0003 FIRE: 11 16:56:30 -2806.591872* 0.0003 FIRE: 12 16:56:30 -2806.591872* 0.0002 FIRE: 13 16:56:30 -2806.591872* 0.0002 FIRE: 14 16:56:30 -2806.591872* 0.0001 FIRE: 15 16:56:30 -2806.591872* 0.0001 FIRE: 16 16:56:30 -2806.591872* 0.0000 FIRE: 17 16:56:30 -2806.591872* 0.0001 FIRE: 18 16:56:30 -2806.591872* 0.0001 FIRE: 19 16:56:30 -2806.591872* 0.0001 FIRE: 20 16:56:30 -2806.591872* 0.0001 Optimization terminated successfully. Current function value: 1.908128 Iterations: 165 Function evaluations: 401 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.9081284423918987 Vacancy Formation Energy (unrelaxed): 2.2523027923843983 Unrelaxed Cell Volume: 8201.888790405355 Relaxed Cell Volume: 8197.337569503192 Relaxation Volume: 4.55122090216355 Relaxed Cell Vector: [20.163113122108946, -5.464714071501931e-07, 20.163113367783218, 9.144276242409223e-09, -6.433402143675503e-07, 20.163113600334103] Unrelaxed Cell Vector: [20.166844926774502, 0.0, 20.166844926774502, 0.0, 0.0, 20.166844926774502] Relaxed Cell: [[ 2.01631131e+01 0.00000000e+00 0.00000000e+00] [-5.46471407e-07 2.01631134e+01 0.00000000e+00] [ 9.14427624e-09 -6.43340214e-07 2.01631136e+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: [2.2523027923829204, 2.2523027923832615, 2.2523027923843983] Formation Energy By Size: [1.9069424121405518, 1.9077358246918266, 1.9081284423918987] Relaxation Volume By Size: [4.561566777679218, 4.55423144274846, 4.55122090216355] [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, -1.01182968e-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 1.90773582] Fitting Results: (array([ 1.90882568, -0.23540812]), 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: [4.56156678 4.55423144] Fitting Results: (array([4.54415543, 2.17641806]), 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, -6.63144150e-10]), 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: [1.90773582 1.90812844] Fitting Results: (array([ 1.9087962 , -0.22904142]), 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: [4.55423144 4.5512209 ] Fitting Results: (array([4.54610061, 1.7562593 ]), 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, -2.64423322e-10]), array([2.62467312e-25]), 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 1.90773582 1.90812844] Fitting Results: (array([ 1.90881246, -0.2335601 ]), array([3.36981184e-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: [4.56156678 4.55423144 4.5512209 ] Fitting Results: (array([4.54502745, 2.0544611 ]), array([1.46758608e-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, -3.67677216e-09, 1.45468904e-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 1.90773582 1.90812844] Fitting Results: (array([ 1.9087653 , -0.19489504, -0.16482967]), 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: [4.56156678 4.55423144 4.5512209 ] Fitting Results: (array([ 4.54813991, -0.49716833, 10.87763165]), 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, -2.03791779e-09, 3.41016409e-08]), 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 1.90773582 1.90812844] Fitting Results: (array([ 1.90877378, -0.21346477, -0.386403 ]), 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: [4.56156678 4.55423144 4.5512209 ] Fitting Results: (array([ 4.54758034, 0.72830692, 25.49995753]), 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, -1.49701292e-09, 1.10508804e-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 1.90773582 1.90812844] Fitting Results: (array([ 1.9087793 , -0.21959372, -1.25216654]), 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: [4.56156678 4.55423144 4.5512209 ] Fitting Results: (array([ 4.54721597, 1.13277575, 82.63443469]), 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: [[2.2523027923837304, 2.252302792386331], [2.2523027923848975], [2.252302792389059], [2.2523027923883108], [2.2523027923878245]] Formation Energy Fits By Size: [[1.9088256770974241, 1.9087962016298168], [1.908812463316869], [1.9087652999299054], [1.9087737792584374], [1.9087793005589415]] Relaxation Volume Fits By Size: [[4.544155433228189, 4.546100612664807], [4.545027452446325], [4.5481399136870655], [4.547580335948873], [4.547215967846354]] [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" 2.252302792386331 "source-unit" "eV" "source-std-uncert-value" 1.5974160305655108e-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" 4.100000000178835 "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" 1.9087962016298168 "source-unit" "eV" "source-std-uncert-value" 3.094296035268123e-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" 4.100000000178835 "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" 4.546100612664807 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00220380332199636 } "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" ] } } ]