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: Si diamond MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 [5.429999992251397] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.28999998 0. 0. ] [ 0. 16.28999998 0. ] [ 0. 0. 16.28999998]] Unrelaxed Cell Vector: [16.289999976754192, 0.0, 16.289999976754192, 0.0, 0.0, 16.289999976754192] Unrelaxed Cell Energy: -1000.0799857345913 Energy of Unrelaxed Cell With Vacancy: -1000.0799857345913 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:33 -991.083741* 2.2849 FIRE: 1 16:11:33 -991.451917* 0.9744 FIRE: 2 16:11:33 -991.486807* 1.0687 FIRE: 3 16:11:33 -991.535815* 0.8537 FIRE: 4 16:11:33 -991.596775* 0.4776 FIRE: 5 16:11:33 -991.630763* 0.4965 FIRE: 6 16:11:33 -991.635117* 0.7056 FIRE: 7 16:11:33 -991.638745* 0.6885 FIRE: 8 16:11:33 -991.645245* 0.6556 FIRE: 9 16:11:33 -991.653325* 0.6090 FIRE: 10 16:11:33 -991.661550* 0.5522 FIRE: 11 16:11:33 -991.668799* 0.4895 FIRE: 12 16:11:33 -991.674653* 0.4263 FIRE: 13 16:11:33 -991.679514* 0.3688 FIRE: 14 16:11:33 -991.684746* 0.3173 FIRE: 15 16:11:33 -991.691380* 0.2772 FIRE: 16 16:11:33 -991.700156* 0.2529 FIRE: 17 16:11:33 -991.710995* 0.2468 FIRE: 18 16:11:33 -991.722954* 0.2568 FIRE: 19 16:11:33 -991.734860* 0.2737 FIRE: 20 16:11:33 -991.745960* 0.2804 FIRE: 21 16:11:33 -991.756028* 0.2598 FIRE: 22 16:11:33 -991.765893* 0.2075 FIRE: 23 16:11:33 -991.776492* 0.1361 FIRE: 24 16:11:33 -991.785630* 0.0868 FIRE: 25 16:11:33 -991.792707* 0.0991 FIRE: 26 16:11:33 -991.801025* 0.0865 FIRE: 27 16:11:33 -991.808138* 0.0882 FIRE: 28 16:11:33 -991.813860* 0.0664 FIRE: 29 16:11:33 -991.818411* 0.0860 FIRE: 30 16:11:33 -991.819560* 0.0559 FIRE: 31 16:11:33 -991.820850* 0.0352 FIRE: 32 16:11:33 -991.821681* 0.0507 FIRE: 33 16:11:33 -991.822585* 0.0733 FIRE: 34 16:11:33 -991.824042* 0.0645 FIRE: 35 16:11:33 -991.825725* 0.0479 FIRE: 36 16:11:33 -991.827190* 0.0311 FIRE: 37 16:11:33 -991.828609* 0.0399 FIRE: 38 16:11:33 -991.830011* 0.0347 FIRE: 39 16:11:33 -991.831289* 0.0379 FIRE: 40 16:11:33 -991.832529* 0.0323 FIRE: 41 16:11:33 -991.833063* 0.0360 FIRE: 42 16:11:33 -991.833195* 0.0343 FIRE: 43 16:11:33 -991.833358* 0.0315 FIRE: 44 16:11:33 -991.833444* 0.0284 FIRE: 45 16:11:33 -991.833457* 0.0265 FIRE: 46 16:11:33 -991.833469* 0.0268 FIRE: 47 16:11:33 -991.833491* 0.0273 FIRE: 48 16:11:33 -991.833519* 0.0281 FIRE: 49 16:11:33 -991.833548* 0.0290 FIRE: 50 16:11:33 -991.833576* 0.0299 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.611769 Iterations: 389 Function evaluations: 703 Current VFE: 3.6117687960261264 Energy of Supercell: -1000.0799857345913 Unrelaxed Cell Volume: 4322.781170494198 Current Relaxed Cell Volume: 4330.876022205485 Current Relaxation Volume: -8.094851711287447 Current Cell: [[1.63001615e+01 0.00000000e+00 0.00000000e+00] [2.35262894e-05 1.63001620e+01 0.00000000e+00] [1.79791784e-05 1.58175360e-06 1.63001621e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:36 -991.838217* 0.0125 FIRE: 1 16:11:36 -991.838253* 0.0148 FIRE: 2 16:11:36 -991.838309* 0.0177 FIRE: 3 16:11:36 -991.838386* 0.0185 FIRE: 4 16:11:36 -991.838475* 0.0176 FIRE: 5 16:11:36 -991.838572* 0.0170 FIRE: 6 16:11:36 -991.838679* 0.0168 FIRE: 7 16:11:36 -991.838791* 0.0155 FIRE: 8 16:11:36 -991.838917* 0.0128 FIRE: 9 16:11:36 -991.839048* 0.0107 FIRE: 10 16:11:36 -991.839174* 0.0083 FIRE: 11 16:11:36 -991.839261* 0.0138 FIRE: 12 16:11:36 -991.839058* 0.0437 FIRE: 13 16:11:36 -991.839358* 0.0097 FIRE: 14 16:11:36 -991.839368* 0.0068 FIRE: 15 16:11:36 -991.839376* 0.0025 FIRE: 16 16:11:36 -991.839375* 0.0042 FIRE: 17 16:11:36 -991.839375* 0.0039 FIRE: 18 16:11:36 -991.839376* 0.0033 FIRE: 19 16:11:36 -991.839377* 0.0028 FIRE: 20 16:11:36 -991.839378* 0.0028 FIRE: 21 16:11:36 -991.839378* 0.0028 FIRE: 22 16:11:36 -991.839379* 0.0029 FIRE: 23 16:11:36 -991.839379* 0.0029 FIRE: 24 16:11:36 -991.839379* 0.0030 FIRE: 25 16:11:36 -991.839379* 0.0030 FIRE: 26 16:11:36 -991.839380* 0.0031 FIRE: 27 16:11:36 -991.839382* 0.0032 FIRE: 28 16:11:36 -991.839383* 0.0032 FIRE: 29 16:11:36 -991.839384* 0.0033 FIRE: 30 16:11:36 -991.839385* 0.0033 FIRE: 31 16:11:36 -991.839386* 0.0034 FIRE: 32 16:11:36 -991.839388* 0.0034 FIRE: 33 16:11:36 -991.839390* 0.0033 FIRE: 34 16:11:36 -991.839392* 0.0033 FIRE: 35 16:11:36 -991.839395* 0.0032 FIRE: 36 16:11:36 -991.839397* 0.0031 FIRE: 37 16:11:36 -991.839400* 0.0031 FIRE: 38 16:11:36 -991.839404* 0.0029 FIRE: 39 16:11:36 -991.839408* 0.0026 FIRE: 40 16:11:36 -991.839411* 0.0022 FIRE: 41 16:11:36 -991.839415* 0.0019 FIRE: 42 16:11:36 -991.839418* 0.0023 FIRE: 43 16:11:36 -991.839419* 0.0012 FIRE: 44 16:11:36 -991.839419* 0.0016 FIRE: 45 16:11:36 -991.839419* 0.0013 FIRE: 46 16:11:36 -991.839419* 0.0012 FIRE: 47 16:11:36 -991.839419* 0.0012 FIRE: 48 16:11:36 -991.839419* 0.0012 FIRE: 49 16:11:36 -991.839419* 0.0012 FIRE: 50 16:11:36 -991.839419* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.610491 Iterations: 166 Function evaluations: 374 Current VFE: 3.610490783008572 Energy of Supercell: -1000.0799857345913 Unrelaxed Cell Volume: 4322.781170494198 Current Relaxed Cell Volume: 4329.838312663031 Current Relaxation Volume: -7.057142168832797 Current Cell: [[1.62988599e+01 0.00000000e+00 0.00000000e+00] [2.30443411e-05 1.62988599e+01 0.00000000e+00] [1.82502117e-05 1.61660345e-06 1.62988598e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:37 -991.839495* 0.0034 FIRE: 1 16:11:37 -991.839496* 0.0032 FIRE: 2 16:11:37 -991.839497* 0.0028 FIRE: 3 16:11:37 -991.839498* 0.0026 FIRE: 4 16:11:37 -991.839500* 0.0024 FIRE: 5 16:11:37 -991.839502* 0.0023 FIRE: 6 16:11:37 -991.839504* 0.0022 FIRE: 7 16:11:37 -991.839506* 0.0020 FIRE: 8 16:11:37 -991.839509* 0.0018 FIRE: 9 16:11:37 -991.839512* 0.0014 FIRE: 10 16:11:37 -991.839514* 0.0017 FIRE: 11 16:11:37 -991.839513* 0.0053 FIRE: 12 16:11:37 -991.839517* 0.0009 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.610467 Iterations: 265 Function evaluations: 506 Current VFE: 3.610467488474569 Energy of Supercell: -1000.0799857345913 Unrelaxed Cell Volume: 4322.781170494198 Current Relaxed Cell Volume: 4329.723292429968 Current Relaxation Volume: -6.9421219357700465 Current Cell: [[1.62987157e+01 0.00000000e+00 0.00000000e+00] [3.13173722e-05 1.62987156e+01 0.00000000e+00] [1.89255279e-05 1.63000774e-06 1.62987154e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:39 -991.839518* 0.0011 FIRE: 1 16:11:39 -991.839518* 0.0011 FIRE: 2 16:11:39 -991.839519* 0.0011 FIRE: 3 16:11:39 -991.839519* 0.0011 FIRE: 4 16:11:39 -991.839519* 0.0010 FIRE: 5 16:11:39 -991.839520* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.610466 Iterations: 240 Function evaluations: 463 Current VFE: 3.6104662513135963 Energy of Supercell: -1000.0799857345913 Unrelaxed Cell Volume: 4322.781170494198 Current Relaxed Cell Volume: 4329.7135713502 Current Relaxation Volume: -6.9324008560024595 Current Cell: [[1.62987034e+01 0.00000000e+00 0.00000000e+00] [2.42883526e-05 1.62987034e+01 0.00000000e+00] [9.71644673e-06 2.42803669e-06 1.62987033e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:41 -991.839520* 0.0010 FIRE: 1 16:11:41 -991.839520* 0.0010 FIRE: 2 16:11:41 -991.839520* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.610466 Iterations: 187 Function evaluations: 388 Current VFE: 3.610466051055937 Energy of Supercell: -1000.0799857345913 Unrelaxed Cell Volume: 4322.781170494198 Current Relaxed Cell Volume: 4329.711706756103 Current Relaxation Volume: -6.9305362619052175 Current Cell: [[1.62987011e+01 0.00000000e+00 0.00000000e+00] [1.93576043e-05 1.62987009e+01 0.00000000e+00] [7.73221539e-06 3.04965037e-06 1.62987011e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:42 -991.839520* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.610466 Iterations: 116 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:43 -991.839520* 0.0010 FIRE: 1 16:11:43 -991.839520* 0.0010 FIRE: 2 16:11:43 -991.839520* 0.0010 FIRE: 3 16:11:43 -991.839520* 0.0009 FIRE: 4 16:11:43 -991.839520* 0.0009 FIRE: 5 16:11:43 -991.839521* 0.0009 FIRE: 6 16:11:43 -991.839521* 0.0008 FIRE: 7 16:11:43 -991.839521* 0.0007 FIRE: 8 16:11:43 -991.839522* 0.0007 FIRE: 9 16:11:43 -991.839522* 0.0006 FIRE: 10 16:11:43 -991.839522* 0.0007 FIRE: 11 16:11:43 -991.839522* 0.0019 FIRE: 12 16:11:43 -991.839523* 0.0004 FIRE: 13 16:11:43 -991.839523* 0.0004 FIRE: 14 16:11:43 -991.839523* 0.0004 FIRE: 15 16:11:43 -991.839523* 0.0004 FIRE: 16 16:11:43 -991.839523* 0.0004 FIRE: 17 16:11:43 -991.839523* 0.0004 FIRE: 18 16:11:43 -991.839523* 0.0004 FIRE: 19 16:11:43 -991.839523* 0.0004 FIRE: 20 16:11:43 -991.839523* 0.0004 Optimization terminated successfully. Current function value: 3.610463 Iterations: 177 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.6104629243394584 Vacancy Formation Energy (unrelaxed): 4.3662444078498766 Unrelaxed Cell Volume: 4322.781170494198 Relaxed Cell Volume: 4329.711706756103 Relaxation Volume: -6.9305362619052175 Relaxed Cell Vector: [16.29864962854036, 1.9213664580159534e-05, 16.298649870050703, 7.787268898241749e-06, 3.1217487241882737e-06, 16.298649561627656] Unrelaxed Cell Vector: [16.289999976754192, 0.0, 16.289999976754192, 0.0, 0.0, 16.289999976754192] Relaxed Cell: [[1.62986496e+01 0.00000000e+00 0.00000000e+00] [1.92136646e-05 1.62986499e+01 0.00000000e+00] [7.78726890e-06 3.12174872e-06 1.62986496e+01]] Unrelaxed Cell: [[16.28999998 0. 0. ] [ 0. 16.28999998 0. ] [ 0. 0. 16.28999998]] Supercell Size: 4 Unrelaxed Cell: [[21.71999997 0. 0. ] [ 0. 21.71999997 0. ] [ 0. 0. 21.71999997]] Unrelaxed Cell Vector: [21.71999996900559, 0.0, 21.71999996900559, 0.0, 0.0, 21.71999996900559] Unrelaxed Cell Energy: -2370.5599661856522 Energy of Unrelaxed Cell With Vacancy: -2370.5599661856522 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:44 -2361.563722* 2.2849 FIRE: 1 16:11:44 -2361.931897* 0.9744 FIRE: 2 16:11:44 -2361.966787* 1.0687 FIRE: 3 16:11:44 -2362.015789* 0.8537 FIRE: 4 16:11:44 -2362.076713* 0.4776 FIRE: 5 16:11:44 -2362.110826* 0.4965 FIRE: 6 16:11:44 -2362.115678* 0.7056 FIRE: 7 16:11:44 -2362.119294* 0.6886 FIRE: 8 16:11:44 -2362.125745* 0.6556 FIRE: 9 16:11:44 -2362.133706* 0.6091 FIRE: 10 16:11:44 -2362.141712* 0.5522 FIRE: 11 16:11:44 -2362.148640* 0.4894 FIRE: 12 16:11:45 -2362.154122* 0.4261 FIRE: 13 16:11:45 -2362.158655* 0.3687 FIRE: 14 16:11:45 -2362.163683* 0.3171 FIRE: 15 16:11:45 -2362.170325* 0.2769 FIRE: 16 16:11:45 -2362.179308* 0.2523 FIRE: 17 16:11:45 -2362.190370* 0.2457 FIRE: 18 16:11:45 -2362.202282* 0.2552 FIRE: 19 16:11:45 -2362.213938* 0.2712 FIRE: 20 16:11:45 -2362.225428* 0.2768 FIRE: 21 16:11:45 -2362.237111* 0.2562 FIRE: 22 16:11:45 -2362.248501* 0.2051 FIRE: 23 16:11:45 -2362.259584* 0.1381 FIRE: 24 16:11:45 -2362.270238* 0.0858 FIRE: 25 16:11:45 -2362.278561* 0.0825 FIRE: 26 16:11:45 -2362.285831* 0.0584 FIRE: 27 16:11:45 -2362.292103* 0.0559 FIRE: 28 16:11:45 -2362.296156* 0.0735 FIRE: 29 16:11:45 -2362.297155* 0.0582 FIRE: 30 16:11:45 -2362.298462* 0.0376 FIRE: 31 16:11:45 -2362.299490* 0.0290 FIRE: 32 16:11:45 -2362.300395* 0.0344 FIRE: 33 16:11:45 -2362.301611* 0.0334 FIRE: 34 16:11:45 -2362.303150* 0.0337 FIRE: 35 16:11:45 -2362.304689* 0.0375 FIRE: 36 16:11:45 -2362.306158* 0.0337 FIRE: 37 16:11:45 -2362.307536* 0.0304 FIRE: 38 16:11:45 -2362.308824* 0.0398 FIRE: 39 16:11:45 -2362.310035* 0.0487 FIRE: 40 16:11:45 -2362.311108* 0.0410 FIRE: 41 16:11:45 -2362.311720* 0.0428 FIRE: 42 16:11:45 -2362.312320* 0.0380 FIRE: 43 16:11:45 -2362.312859* 0.0675 FIRE: 44 16:11:45 -2362.313030* 0.0623 FIRE: 45 16:11:45 -2362.313247* 0.0536 FIRE: 46 16:11:45 -2362.313434* 0.0441 FIRE: 47 16:11:45 -2362.313653* 0.0370 FIRE: 48 16:11:45 -2362.313956* 0.0338 FIRE: 49 16:11:45 -2362.314289* 0.0340 FIRE: 50 16:11:45 -2362.314589* 0.0356 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.613351 Iterations: 403 Function evaluations: 716 Current VFE: 3.6133511944603924 Energy of Supercell: -2370.5599661856522 Unrelaxed Cell Volume: 10246.59240413438 Current Relaxed Cell Volume: 10254.82893836821 Current Relaxation Volume: -8.236534233828934 Current Cell: [[ 2.17258181e+01 0.00000000e+00 0.00000000e+00] [-5.61605919e-08 2.17258182e+01 0.00000000e+00] [ 1.12676746e-07 1.54837900e-07 2.17258181e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:50 -2362.316615* 0.0280 FIRE: 1 16:11:50 -2362.316720* 0.0265 FIRE: 2 16:11:50 -2362.316850* 0.0268 FIRE: 3 16:11:50 -2362.317063* 0.0289 FIRE: 4 16:11:50 -2362.317277* 0.0280 FIRE: 5 16:11:50 -2362.317509* 0.0214 FIRE: 6 16:11:50 -2362.317714* 0.0153 FIRE: 7 16:11:50 -2362.317913* 0.0150 FIRE: 8 16:11:50 -2362.318090* 0.0152 FIRE: 9 16:11:50 -2362.318292* 0.0090 FIRE: 10 16:11:50 -2362.318487* 0.0070 FIRE: 11 16:11:50 -2362.318655* 0.0095 FIRE: 12 16:11:50 -2362.318461* 0.0310 FIRE: 13 16:11:50 -2362.318903* 0.0064 FIRE: 14 16:11:50 -2362.318912* 0.0050 FIRE: 15 16:11:50 -2362.318921* 0.0033 FIRE: 16 16:11:50 -2362.318925* 0.0037 FIRE: 17 16:11:50 -2362.318927* 0.0048 FIRE: 18 16:11:50 -2362.318933* 0.0052 FIRE: 19 16:11:50 -2362.318944* 0.0045 FIRE: 20 16:11:50 -2362.318955* 0.0040 FIRE: 21 16:11:50 -2362.318963* 0.0038 FIRE: 22 16:11:50 -2362.318972* 0.0038 FIRE: 23 16:11:50 -2362.318987* 0.0039 FIRE: 24 16:11:50 -2362.319000* 0.0045 FIRE: 25 16:11:50 -2362.319012* 0.0052 FIRE: 26 16:11:50 -2362.319028* 0.0055 FIRE: 27 16:11:50 -2362.319039* 0.0051 FIRE: 28 16:11:50 -2362.319054* 0.0047 FIRE: 29 16:11:50 -2362.319061* 0.0050 FIRE: 30 16:11:50 -2362.319075* 0.0054 FIRE: 31 16:11:50 -2362.319087* 0.0055 FIRE: 32 16:11:50 -2362.319096* 0.0047 FIRE: 33 16:11:50 -2362.319102* 0.0042 FIRE: 34 16:11:50 -2362.319102* 0.0043 FIRE: 35 16:11:50 -2362.319103* 0.0043 FIRE: 36 16:11:50 -2362.319104* 0.0043 FIRE: 37 16:11:50 -2362.319105* 0.0042 FIRE: 38 16:11:50 -2362.319106* 0.0042 FIRE: 39 16:11:50 -2362.319106* 0.0041 FIRE: 40 16:11:50 -2362.319107* 0.0041 FIRE: 41 16:11:50 -2362.319109* 0.0040 FIRE: 42 16:11:50 -2362.319110* 0.0039 FIRE: 43 16:11:50 -2362.319112* 0.0038 FIRE: 44 16:11:50 -2362.319114* 0.0037 FIRE: 45 16:11:50 -2362.319116* 0.0036 FIRE: 46 16:11:50 -2362.319118* 0.0035 FIRE: 47 16:11:50 -2362.319121* 0.0033 FIRE: 48 16:11:50 -2362.319123* 0.0030 FIRE: 49 16:11:50 -2362.319126* 0.0027 FIRE: 50 16:11:50 -2362.319129* 0.0024 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.610777 Iterations: 173 Function evaluations: 384 Current VFE: 3.610776660497322 Energy of Supercell: -2370.5599661856522 Unrelaxed Cell Volume: 10246.59240413438 Current Relaxed Cell Volume: 10253.402674484569 Current Relaxation Volume: -6.810270350188148 Current Cell: [[ 2.17248109e+01 0.00000000e+00 0.00000000e+00] [-5.59771780e-08 2.17248111e+01 0.00000000e+00] [ 1.16038863e-07 1.59002275e-07 2.17248107e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:53 -2362.319190* 0.0037 FIRE: 1 16:11:53 -2362.319190* 0.0036 FIRE: 2 16:11:53 -2362.319191* 0.0036 FIRE: 3 16:11:53 -2362.319191* 0.0035 FIRE: 4 16:11:53 -2362.319192* 0.0034 FIRE: 5 16:11:53 -2362.319192* 0.0034 FIRE: 6 16:11:53 -2362.319193* 0.0033 FIRE: 7 16:11:53 -2362.319194* 0.0032 FIRE: 8 16:11:53 -2362.319195* 0.0031 FIRE: 9 16:11:53 -2362.319197* 0.0030 FIRE: 10 16:11:53 -2362.319198* 0.0029 FIRE: 11 16:11:53 -2362.319200* 0.0028 FIRE: 12 16:11:53 -2362.319203* 0.0026 FIRE: 13 16:11:53 -2362.319206* 0.0025 FIRE: 14 16:11:53 -2362.319209* 0.0023 FIRE: 15 16:11:53 -2362.319212* 0.0021 FIRE: 16 16:11:53 -2362.319216* 0.0019 FIRE: 17 16:11:53 -2362.319220* 0.0016 FIRE: 18 16:11:53 -2362.319223* 0.0016 FIRE: 19 16:11:53 -2362.319223* 0.0030 FIRE: 20 16:11:53 -2362.319228* 0.0010 FIRE: 21 16:11:53 -2362.319224* 0.0025 FIRE: 22 16:11:53 -2362.319226* 0.0020 FIRE: 23 16:11:53 -2362.319227* 0.0011 FIRE: 24 16:11:53 -2362.319228* 0.0010 Relaxation Completed. Steps: 24 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.610738 Iterations: 164 Function evaluations: 361 Current VFE: 3.610737800853258 Energy of Supercell: -2370.5599661856522 Unrelaxed Cell Volume: 10246.59240413438 Current Relaxed Cell Volume: 10253.246540395356 Current Relaxation Volume: -6.654136260975065 Current Cell: [[ 2.17247009e+01 0.00000000e+00 0.00000000e+00] [-5.61618344e-08 2.17247004e+01 0.00000000e+00] [ 1.19692443e-07 1.63106455e-07 2.17247005e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:55 -2362.319228* 0.0011 FIRE: 1 16:11:55 -2362.319229* 0.0011 FIRE: 2 16:11:55 -2362.319229* 0.0011 FIRE: 3 16:11:55 -2362.319229* 0.0011 FIRE: 4 16:11:55 -2362.319229* 0.0011 FIRE: 5 16:11:55 -2362.319229* 0.0011 FIRE: 6 16:11:55 -2362.319229* 0.0010 FIRE: 7 16:11:55 -2362.319229* 0.0010 FIRE: 8 16:11:55 -2362.319229* 0.0010 FIRE: 9 16:11:55 -2362.319229* 0.0010 FIRE: 10 16:11:55 -2362.319230* 0.0010 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.610737 Iterations: 133 Function evaluations: 314 Current VFE: 3.6107366055452985 Energy of Supercell: -2370.5599661856522 Unrelaxed Cell Volume: 10246.59240413438 Current Relaxed Cell Volume: 10253.238430476531 Current Relaxation Volume: -6.646026342150435 Current Cell: [[ 2.17246946e+01 0.00000000e+00 0.00000000e+00] [-5.55277597e-08 2.17246951e+01 0.00000000e+00] [ 1.21559324e-07 1.66842210e-07 2.17246950e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:57 -2362.319230* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.610737 Iterations: 116 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:59 -2362.319230* 0.0010 FIRE: 1 16:11:59 -2362.319230* 0.0010 FIRE: 2 16:11:59 -2362.319230* 0.0010 FIRE: 3 16:11:59 -2362.319230* 0.0009 FIRE: 4 16:11:59 -2362.319230* 0.0009 FIRE: 5 16:11:59 -2362.319231* 0.0009 FIRE: 6 16:11:59 -2362.319231* 0.0008 FIRE: 7 16:11:59 -2362.319231* 0.0008 FIRE: 8 16:11:59 -2362.319232* 0.0007 FIRE: 9 16:11:59 -2362.319232* 0.0007 FIRE: 10 16:11:59 -2362.319233* 0.0006 FIRE: 11 16:11:59 -2362.319233* 0.0010 FIRE: 12 16:11:59 -2362.319233* 0.0005 FIRE: 13 16:11:59 -2362.319233* 0.0009 FIRE: 14 16:11:59 -2362.319233* 0.0007 FIRE: 15 16:11:59 -2362.319233* 0.0005 FIRE: 16 16:11:59 -2362.319234* 0.0004 FIRE: 17 16:11:59 -2362.319234* 0.0004 FIRE: 18 16:11:59 -2362.319234* 0.0004 FIRE: 19 16:11:59 -2362.319234* 0.0004 FIRE: 20 16:11:59 -2362.319234* 0.0004 Optimization terminated successfully. Current function value: 3.610733 Iterations: 184 Function evaluations: 436 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.610732671970254 Vacancy Formation Energy (unrelaxed): 4.3662444078495355 Unrelaxed Cell Volume: 10246.59240413438 Relaxed Cell Volume: 10253.238430476531 Relaxation Volume: -6.646026342150435 Relaxed Cell Vector: [21.72466474214334, -5.4648681825203515e-08, 21.724664860914892, 1.208309672259864e-07, 1.7371388294395372e-07, 21.724665047522507] Unrelaxed Cell Vector: [21.71999996900559, 0.0, 21.71999996900559, 0.0, 0.0, 21.71999996900559] Relaxed Cell: [[ 2.17246647e+01 0.00000000e+00 0.00000000e+00] [-5.46486818e-08 2.17246649e+01 0.00000000e+00] [ 1.20830967e-07 1.73713883e-07 2.17246650e+01]] Unrelaxed Cell: [[21.71999997 0. 0. ] [ 0. 21.71999997 0. ] [ 0. 0. 21.71999997]] Supercell Size: 5 Unrelaxed Cell: [[27.14999996 0. 0. ] [ 0. 27.14999996 0. ] [ 0. 0. 27.14999996]] Unrelaxed Cell Vector: [27.149999961256984, 0.0, 27.149999961256984, 0.0, 0.0, 27.149999961256984] Unrelaxed Cell Energy: -4629.999933956213 Energy of Unrelaxed Cell With Vacancy: -4629.999933956213 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:02 -4621.003690* 2.2849 FIRE: 1 16:12:02 -4621.371865* 0.9744 FIRE: 2 16:12:02 -4621.406755* 1.0687 FIRE: 3 16:12:02 -4621.455756* 0.8537 FIRE: 4 16:12:02 -4621.516681* 0.4776 FIRE: 5 16:12:02 -4621.550793* 0.4965 FIRE: 6 16:12:02 -4621.555647* 0.7056 FIRE: 7 16:12:02 -4621.559263* 0.6886 FIRE: 8 16:12:02 -4621.565715* 0.6556 FIRE: 9 16:12:02 -4621.573676* 0.6091 FIRE: 10 16:12:02 -4621.581681* 0.5522 FIRE: 11 16:12:02 -4621.588603* 0.4893 FIRE: 12 16:12:02 -4621.594075* 0.4261 FIRE: 13 16:12:02 -4621.598596* 0.3686 FIRE: 14 16:12:02 -4621.603618* 0.3171 FIRE: 15 16:12:02 -4621.610273* 0.2768 FIRE: 16 16:12:02 -4621.619308* 0.2522 FIRE: 17 16:12:02 -4621.630466* 0.2456 FIRE: 18 16:12:02 -4621.642466* 0.2551 FIRE: 19 16:12:02 -4621.654070* 0.2712 FIRE: 20 16:12:02 -4621.665319* 0.2768 FIRE: 21 16:12:02 -4621.676825* 0.2562 FIRE: 22 16:12:02 -4621.688310* 0.2054 FIRE: 23 16:12:02 -4621.699142* 0.1385 FIRE: 24 16:12:02 -4621.709217* 0.0853 FIRE: 25 16:12:02 -4621.718228* 0.0796 FIRE: 26 16:12:02 -4621.725963* 0.0596 FIRE: 27 16:12:02 -4621.733311* 0.0549 FIRE: 28 16:12:02 -4621.738588* 0.0482 FIRE: 29 16:12:02 -4621.742294* 0.0366 FIRE: 30 16:12:02 -4621.743425* 0.0296 FIRE: 31 16:12:02 -4621.744641* 0.0268 FIRE: 32 16:12:02 -4621.745323* 0.0335 FIRE: 33 16:12:02 -4621.746023* 0.0400 FIRE: 34 16:12:02 -4621.747235* 0.0360 FIRE: 35 16:12:02 -4621.748658* 0.0264 FIRE: 36 16:12:02 -4621.749835* 0.0248 FIRE: 37 16:12:02 -4621.750872* 0.0209 FIRE: 38 16:12:02 -4621.751938* 0.0206 FIRE: 39 16:12:02 -4621.752952* 0.0228 FIRE: 40 16:12:02 -4621.753775* 0.0299 FIRE: 41 16:12:02 -4621.754436* 0.0299 FIRE: 42 16:12:02 -4621.754817* 0.0246 FIRE: 43 16:12:02 -4621.754946* 0.0219 FIRE: 44 16:12:02 -4621.755104* 0.0239 FIRE: 45 16:12:02 -4621.755203* 0.0269 FIRE: 46 16:12:02 -4621.755270* 0.0307 FIRE: 47 16:12:02 -4621.755371* 0.0340 FIRE: 48 16:12:02 -4621.755518* 0.0359 FIRE: 49 16:12:02 -4621.755675* 0.0353 FIRE: 50 16:12:02 -4621.755835* 0.0309 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.613129 Iterations: 399 Function evaluations: 712 Current VFE: 3.6131291490628428 Energy of Supercell: -4629.999933956213 Unrelaxed Cell Volume: 20012.875789324942 Current Relaxed Cell Volume: 20020.83964053185 Current Relaxation Volume: -7.963851206906838 Current Cell: [[ 2.71536007e+01 0.00000000e+00 0.00000000e+00] [ 9.81656863e-08 2.71536006e+01 0.00000000e+00] [ 1.75174653e-07 -1.71045620e-07 2.71536012e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:11 -4621.756805* 0.0271 FIRE: 1 16:12:11 -4621.756878* 0.0218 FIRE: 2 16:12:11 -4621.756943* 0.0171 FIRE: 3 16:12:11 -4621.757067* 0.0171 FIRE: 4 16:12:11 -4621.757202* 0.0188 FIRE: 5 16:12:11 -4621.757357* 0.0183 FIRE: 6 16:12:11 -4621.757507* 0.0170 FIRE: 7 16:12:11 -4621.757668* 0.0160 FIRE: 8 16:12:11 -4621.757839* 0.0122 FIRE: 9 16:12:11 -4621.758027* 0.0102 FIRE: 10 16:12:11 -4621.758217* 0.0104 FIRE: 11 16:12:11 -4621.758357* 0.0130 FIRE: 12 16:12:11 -4621.758435* 0.0092 FIRE: 13 16:12:11 -4621.758408* 0.0109 FIRE: 14 16:12:11 -4621.758425* 0.0089 FIRE: 15 16:12:11 -4621.758447* 0.0075 FIRE: 16 16:12:11 -4621.758458* 0.0072 FIRE: 17 16:12:11 -4621.758455* 0.0070 FIRE: 18 16:12:11 -4621.758456* 0.0070 FIRE: 19 16:12:11 -4621.758458* 0.0071 FIRE: 20 16:12:11 -4621.758461* 0.0071 FIRE: 21 16:12:11 -4621.758464* 0.0072 FIRE: 22 16:12:11 -4621.758467* 0.0073 FIRE: 23 16:12:11 -4621.758469* 0.0075 FIRE: 24 16:12:11 -4621.758471* 0.0076 FIRE: 25 16:12:11 -4621.758473* 0.0076 FIRE: 26 16:12:11 -4621.758475* 0.0077 FIRE: 27 16:12:11 -4621.758479* 0.0077 FIRE: 28 16:12:11 -4621.758484* 0.0077 FIRE: 29 16:12:11 -4621.758490* 0.0076 FIRE: 30 16:12:11 -4621.758498* 0.0074 FIRE: 31 16:12:11 -4621.758506* 0.0073 FIRE: 32 16:12:11 -4621.758515* 0.0072 FIRE: 33 16:12:11 -4621.758526* 0.0072 FIRE: 34 16:12:11 -4621.758541* 0.0074 FIRE: 35 16:12:11 -4621.758556* 0.0076 FIRE: 36 16:12:11 -4621.758574* 0.0075 FIRE: 37 16:12:11 -4621.758595* 0.0073 FIRE: 38 16:12:11 -4621.758619* 0.0068 FIRE: 39 16:12:11 -4621.758645* 0.0067 FIRE: 40 16:12:11 -4621.758675* 0.0068 FIRE: 41 16:12:11 -4621.758707* 0.0062 FIRE: 42 16:12:12 -4621.758741* 0.0052 FIRE: 43 16:12:12 -4621.758777* 0.0051 FIRE: 44 16:12:12 -4621.758812* 0.0039 FIRE: 45 16:12:12 -4621.758838* 0.0043 FIRE: 46 16:12:12 -4621.758820* 0.0089 FIRE: 47 16:12:12 -4621.758874* 0.0021 FIRE: 48 16:12:12 -4621.758831* 0.0084 FIRE: 49 16:12:12 -4621.758850* 0.0064 FIRE: 50 16:12:12 -4621.758871* 0.0030 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.611038 Iterations: 154 Function evaluations: 353 Current VFE: 3.6110377029426672 Energy of Supercell: -4629.999933956213 Unrelaxed Cell Volume: 20012.875789324942 Current Relaxed Cell Volume: 20019.549187281988 Current Relaxation Volume: -6.673397957045381 Current Cell: [[ 2.71530171e+01 0.00000000e+00 0.00000000e+00] [ 9.64954607e-08 2.71530176e+01 0.00000000e+00] [ 1.78909244e-07 -1.73778803e-07 2.71530175e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:18 -4621.758896* 0.0030 FIRE: 1 16:12:18 -4621.758899* 0.0025 FIRE: 2 16:12:18 -4621.758901* 0.0025 FIRE: 3 16:12:18 -4621.758902* 0.0025 FIRE: 4 16:12:18 -4621.758902* 0.0025 FIRE: 5 16:12:18 -4621.758902* 0.0025 FIRE: 6 16:12:18 -4621.758902* 0.0025 FIRE: 7 16:12:18 -4621.758902* 0.0024 FIRE: 8 16:12:18 -4621.758902* 0.0024 FIRE: 9 16:12:18 -4621.758903* 0.0024 FIRE: 10 16:12:18 -4621.758903* 0.0024 FIRE: 11 16:12:18 -4621.758903* 0.0024 FIRE: 12 16:12:18 -4621.758903* 0.0023 FIRE: 13 16:12:18 -4621.758904* 0.0023 FIRE: 14 16:12:18 -4621.758904* 0.0023 FIRE: 15 16:12:18 -4621.758905* 0.0023 FIRE: 16 16:12:18 -4621.758906* 0.0022 FIRE: 17 16:12:18 -4621.758907* 0.0022 FIRE: 18 16:12:18 -4621.758908* 0.0021 FIRE: 19 16:12:18 -4621.758909* 0.0020 FIRE: 20 16:12:18 -4621.758911* 0.0020 FIRE: 21 16:12:18 -4621.758912* 0.0019 FIRE: 22 16:12:18 -4621.758914* 0.0018 FIRE: 23 16:12:18 -4621.758917* 0.0017 FIRE: 24 16:12:18 -4621.758919* 0.0015 FIRE: 25 16:12:18 -4621.758922* 0.0013 FIRE: 26 16:12:18 -4621.758925* 0.0012 FIRE: 27 16:12:18 -4621.758927* 0.0009 Relaxation Completed. Steps: 27 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.611007 Iterations: 147 Function evaluations: 336 Current VFE: 3.6110068316284014 Energy of Supercell: -4629.999933956213 Unrelaxed Cell Volume: 20012.875789324942 Current Relaxed Cell Volume: 20019.440047650336 Current Relaxation Volume: -6.564258325393894 Current Cell: [[ 2.71529681e+01 0.00000000e+00 0.00000000e+00] [ 9.82280110e-08 2.71529683e+01 0.00000000e+00] [ 1.81508915e-07 -1.79205363e-07 2.71529678e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:21 -4621.758927* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.611007 Iterations: 123 Function evaluations: 297 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:25 -4621.758927* 0.0010 FIRE: 1 16:12:25 -4621.758927* 0.0010 FIRE: 2 16:12:25 -4621.758928* 0.0010 FIRE: 3 16:12:25 -4621.758928* 0.0010 FIRE: 4 16:12:25 -4621.758928* 0.0010 FIRE: 5 16:12:25 -4621.758928* 0.0010 FIRE: 6 16:12:25 -4621.758928* 0.0010 FIRE: 7 16:12:25 -4621.758928* 0.0010 FIRE: 8 16:12:25 -4621.758928* 0.0010 FIRE: 9 16:12:25 -4621.758928* 0.0010 FIRE: 10 16:12:25 -4621.758928* 0.0010 FIRE: 11 16:12:25 -4621.758928* 0.0010 FIRE: 12 16:12:25 -4621.758928* 0.0010 FIRE: 13 16:12:25 -4621.758928* 0.0010 FIRE: 14 16:12:25 -4621.758928* 0.0010 FIRE: 15 16:12:25 -4621.758928* 0.0009 FIRE: 16 16:12:25 -4621.758928* 0.0009 FIRE: 17 16:12:25 -4621.758929* 0.0009 FIRE: 18 16:12:25 -4621.758929* 0.0009 FIRE: 19 16:12:25 -4621.758929* 0.0009 FIRE: 20 16:12:25 -4621.758929* 0.0009 Optimization terminated successfully. Current function value: 3.611005 Iterations: 182 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.611004631423384 Vacancy Formation Energy (unrelaxed): 4.366244407849081 Unrelaxed Cell Volume: 20012.875789324942 Relaxed Cell Volume: 20019.440047650336 Relaxation Volume: -6.564258325393894 Relaxed Cell Vector: [27.15296218627989, 1.0000680561448336e-07, 27.152962720058696, 1.7878009164193814e-07, -1.824148324527523e-07, 27.152962358124803] Unrelaxed Cell Vector: [27.149999961256984, 0.0, 27.149999961256984, 0.0, 0.0, 27.149999961256984] Relaxed Cell: [[ 2.71529622e+01 0.00000000e+00 0.00000000e+00] [ 1.00006806e-07 2.71529627e+01 0.00000000e+00] [ 1.78780092e-07 -1.82414832e-07 2.71529624e+01]] Unrelaxed Cell: [[27.14999996 0. 0. ] [ 0. 27.14999996 0. ] [ 0. 0. 27.14999996]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [4.3662444078498766, 4.3662444078495355, 4.366244407849081] Formation Energy By Size: [3.6104629243394584, 3.610732671970254, 3.611004631423384] Relaxation Volume By Size: [-6.9305362619052175, -6.646026342150435, -6.564258325393894] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [4.36624441 4.36624441] Fitting Results: (array([4.36624441e+00, 1.58973447e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.61046292 3.61073267] Fitting Results: (array([ 3.61092951, -0.01259794]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [-6.93053626 -6.64602634] Fitting Results: (array([ -6.438411 , -13.2873822]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.36624441 4.36624441] Fitting Results: (array([4.36624441e+00, 5.96326084e-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: [3.61073267 3.61100463] Fitting Results: (array([ 3.61128997, -0.03566681]), 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: [-6.64602634 -6.56425833] Fitting Results: (array([ -6.47846893, -10.72367433]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [4.36624441 4.36624441 4.36624441] Fitting Results: (array([4.36624441e+00, 2.49430123e-11]), array([3.73934908e-26]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.61046292 3.61073267 3.61100463] Fitting Results: (array([ 3.61108405, -0.01734057]), array([1.04324018e-08]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [-6.93053626 -6.64602634 -6.56425833] Fitting Results: (array([ -6.45558462, -12.7603211 ]), array([0.00012885]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [4.36624441 4.36624441 4.36624441] Fitting Results: (array([ 4.36624441e+00, 2.03717752e-10, -4.76357784e-10]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.61046292 3.61073267 3.61100463] Fitting Results: (array([ 3.6114962 , -0.11176844, 0.25160973]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [-6.93053626 -6.64602634 -6.56425833] Fitting Results: (array([ -6.50138868, -2.26628784, -27.96209083]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [4.36624441 4.36624441 4.36624441] Fitting Results: (array([ 4.36624441e+00, 1.21822354e-10, -7.22167858e-10]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.61046292 3.61073267 3.61100463] Fitting Results: (array([ 3.61143066, -0.06851176, 0.38144533]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [-6.93053626 -6.64602634 -6.56425833] Fitting Results: (array([ -6.49410499, -7.07352409, -42.39108325]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [4.36624441 4.36624441 4.36624441] Fitting Results: (array([ 4.36624441e+00, 9.51736239e-11, -1.50411096e-09]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.61046292 3.61073267 3.61100463] Fitting Results: (array([ 3.61138927, -0.05443602, 0.79446364]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [-6.93053626 -6.64602634 -6.56425833] Fitting Results: (array([ -6.4895053 , -8.6378004 , -88.29095979]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] 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: [[4.366244407849284, 4.3662444078486], [4.3662444078489955], [4.366244407848215], [4.366244407848336], [4.3662444078484155]] Formation Energy Fits By Size: [[3.610929514835968, 3.611289965931584], [3.6110840473047956], [3.6114962034141294], [3.611430662979457], [3.6113892738865]] Relaxation Volume Fits By Size: [[-6.4384109953023465, -6.478468930764077], [-6.455584619514329], [-6.5013886773427005], [-6.494104986062177], [-6.489505300738229]] [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" 4.3662444078486 "source-unit" "eV" "source-std-uncert-value" 2.2002050172887167e-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" [ "diamond" ] } "host-a" { "source-value" 5.429999992251397 "source-unit" "angstrom" } "host-b" { "source-value" 5.429999992251397 "source-unit" "angstrom" } "host-c" { "source-value" 5.429999992251397 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.629999933956425 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.429999992251397 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.429999992251397 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.429999992251397 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 3.611289965931584 "source-unit" "eV" "source-std-uncert-value" 0.00020624921844420905 } "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" [ "diamond" ] } "host-a" { "source-value" 5.429999992251397 "source-unit" "angstrom" } "host-b" { "source-value" 5.429999992251397 "source-unit" "angstrom" } "host-c" { "source-value" 5.429999992251397 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.629999933956425 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.429999992251397 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.429999992251397 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.429999992251397 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -6.478468930764077 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0260853867488184 } "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" [ "diamond" ] } "host-a" { "source-value" 5.429999992251397 "source-unit" "angstrom" } "host-b" { "source-value" 5.429999992251397 "source-unit" "angstrom" } "host-c" { "source-value" 5.429999992251397 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } ]