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: W bcc EAM_Dynamo_Zhou_Johnson_W__MO_524392058194_004 [3.16484924406] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.82424622 0. 0. ] [ 0. 15.82424622 0. ] [ 0. 0. 15.82424622]] Unrelaxed Cell Vector: [15.824246220300001, 0.0, 15.824246220300001, 0.0, 0.0, 15.824246220300001] Unrelaxed Cell Energy: -2189.99844411 Energy of Unrelaxed Cell With Vacancy: -2189.99844411 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:55:39 -2177.387581 0.6925 FIRE: 1 14:55:39 -2177.445997 0.6107 FIRE: 2 14:55:39 -2177.535073 0.4551 FIRE: 3 14:55:39 -2177.614384 0.2442 FIRE: 4 14:55:39 -2177.652120 0.1203 FIRE: 5 14:55:39 -2177.643035 0.1825 FIRE: 6 14:55:39 -2177.644476 0.1750 FIRE: 7 14:55:39 -2177.647110 0.1606 FIRE: 8 14:55:39 -2177.650497 0.1412 FIRE: 9 14:55:39 -2177.654082 0.1173 FIRE: 10 14:55:39 -2177.657314 0.0893 FIRE: 11 14:55:39 -2177.659751 0.0578 FIRE: 12 14:55:39 -2177.661150 0.0278 FIRE: 13 14:55:39 -2177.661547 0.0292 FIRE: 14 14:55:39 -2177.661573 0.0286 FIRE: 15 14:55:39 -2177.661624 0.0275 FIRE: 16 14:55:39 -2177.661696 0.0259 FIRE: 17 14:55:39 -2177.661783 0.0237 FIRE: 18 14:55:39 -2177.661878 0.0212 FIRE: 19 14:55:39 -2177.661976 0.0185 FIRE: 20 14:55:39 -2177.662069 0.0156 FIRE: 21 14:55:39 -2177.662158 0.0120 FIRE: 22 14:55:39 -2177.662232 0.0078 FIRE: 23 14:55:39 -2177.662278 0.0078 FIRE: 24 14:55:39 -2177.662287 0.0093 FIRE: 25 14:55:39 -2177.662288 0.0092 FIRE: 26 14:55:39 -2177.662289 0.0091 FIRE: 27 14:55:39 -2177.662291 0.0089 FIRE: 28 14:55:40 -2177.662293 0.0086 FIRE: 29 14:55:40 -2177.662296 0.0082 FIRE: 30 14:55:40 -2177.662299 0.0078 FIRE: 31 14:55:40 -2177.662302 0.0073 FIRE: 32 14:55:40 -2177.662306 0.0067 FIRE: 33 14:55:40 -2177.662310 0.0060 FIRE: 34 14:55:40 -2177.662314 0.0051 FIRE: 35 14:55:40 -2177.662318 0.0041 FIRE: 36 14:55:40 -2177.662321 0.0030 FIRE: 37 14:55:40 -2177.662323 0.0020 FIRE: 38 14:55:40 -2177.662324 0.0029 FIRE: 39 14:55:40 -2177.662324 0.0035 FIRE: 40 14:55:40 -2177.662324 0.0035 FIRE: 41 14:55:40 -2177.662324 0.0034 FIRE: 42 14:55:40 -2177.662324 0.0033 FIRE: 43 14:55:40 -2177.662325 0.0031 FIRE: 44 14:55:40 -2177.662325 0.0028 FIRE: 45 14:55:40 -2177.662325 0.0026 FIRE: 46 14:55:40 -2177.662326 0.0023 FIRE: 47 14:55:40 -2177.662326 0.0019 FIRE: 48 14:55:40 -2177.662327 0.0015 FIRE: 49 14:55:40 -2177.662327 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575766 Iterations: 368 Function evaluations: 676 Current VFE: 3.57576620919 Energy of Supercell: -2189.99844411 Unrelaxed Cell Volume: 3962.49835903 Current Relaxed Cell Volume: 3961.28122847 Current Relaxation Volume: 1.21713056331 Current Cell: [[ 1.58226259e+01 0.00000000e+00 0.00000000e+00] [ 1.11813167e-06 1.58226258e+01 0.00000000e+00] [-2.22375903e-07 -3.76366641e-07 1.58226259e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:55:49 -2177.662684 0.0021 FIRE: 1 14:55:49 -2177.662685 0.0018 FIRE: 2 14:55:49 -2177.662685 0.0013 FIRE: 3 14:55:49 -2177.662686 0.0006 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575765 Iterations: 138 Function evaluations: 318 Current VFE: 3.57576450146 Energy of Supercell: -2189.99844411 Unrelaxed Cell Volume: 3962.49835903 Current Relaxed Cell Volume: 3961.27814778 Current Relaxation Volume: 1.22021125066 Current Cell: [[ 1.58226216e+01 0.00000000e+00 0.00000000e+00] [ 1.13298320e-06 1.58226216e+01 0.00000000e+00] [-2.19884308e-07 -3.82607512e-07 1.58226220e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:55:53 -2177.662686 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575765 Iterations: 96 Function evaluations: 257 Step Time Energy fmax FIRE: 0 14:55:56 -2177.662686 0.0006 FIRE: 1 14:55:56 -2177.662686 0.0005 FIRE: 2 14:55:56 -2177.662686 0.0004 FIRE: 3 14:55:56 -2177.662686 0.0003 FIRE: 4 14:55:56 -2177.662686 0.0002 FIRE: 5 14:55:56 -2177.662686 0.0001 FIRE: 6 14:55:56 -2177.662686 0.0002 FIRE: 7 14:55:56 -2177.662686 0.0002 FIRE: 8 14:55:56 -2177.662686 0.0002 FIRE: 9 14:55:56 -2177.662686 0.0002 FIRE: 10 14:55:56 -2177.662686 0.0002 FIRE: 11 14:55:56 -2177.662686 0.0001 FIRE: 12 14:55:56 -2177.662686 0.0001 FIRE: 13 14:55:56 -2177.662686 0.0001 FIRE: 14 14:55:56 -2177.662686 0.0000 FIRE: 15 14:55:56 -2177.662686 0.0000 FIRE: 16 14:55:56 -2177.662686 0.0000 FIRE: 17 14:55:56 -2177.662686 0.0000 FIRE: 18 14:55:56 -2177.662686 0.0000 FIRE: 19 14:55:56 -2177.662686 0.0000 Optimization terminated successfully. Current function value: 3.575764 Iterations: 161 Function evaluations: 398 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.57576409765 Vacancy Formation Energy (unrelaxed): 3.85086982773 Unrelaxed Cell Volume: 3962.49835903 Relaxed Cell Volume: 3961.27814778 Relaxation Volume: 1.22021125066 Relaxed Cell Vector: [15.822621026745349, 1.144908524089855e-06, 15.822620619440414, -2.2410779985926698e-07, -3.8650485899614163e-07, 15.82261990152496] Unrelaxed Cell Vector: [15.824246220300001, 0.0, 15.824246220300001, 0.0, 0.0, 15.824246220300001] Relaxed Cell: [[ 1.58226210e+01 0.00000000e+00 0.00000000e+00] [ 1.14490852e-06 1.58226206e+01 0.00000000e+00] [-2.24107800e-07 -3.86504859e-07 1.58226199e+01]] Unrelaxed Cell: [[15.82424622 0. 0. ] [ 0. 15.82424622 0. ] [ 0. 0. 15.82424622]] Supercell Size: 6 Unrelaxed Cell: [[18.98909546 0. 0. ] [ 0. 18.98909546 0. ] [ 0. 0. 18.98909546]] Unrelaxed Cell Vector: [18.98909546436, 0.0, 18.98909546436, 0.0, 0.0, 18.98909546436] Unrelaxed Cell Energy: -3784.31731143 Energy of Unrelaxed Cell With Vacancy: -3784.31731143 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:56:02 -3771.706448 0.6925 FIRE: 1 14:56:02 -3771.764864 0.6107 FIRE: 2 14:56:02 -3771.853940 0.4551 FIRE: 3 14:56:02 -3771.933269 0.2442 FIRE: 4 14:56:02 -3771.971151 0.1204 FIRE: 5 14:56:02 -3771.962550 0.1815 FIRE: 6 14:56:02 -3771.964008 0.1739 FIRE: 7 14:56:02 -3771.966672 0.1598 FIRE: 8 14:56:02 -3771.970089 0.1411 FIRE: 9 14:56:02 -3771.973694 0.1172 FIRE: 10 14:56:02 -3771.976931 0.0892 FIRE: 11 14:56:02 -3771.979359 0.0576 FIRE: 12 14:56:02 -3771.980750 0.0297 FIRE: 13 14:56:02 -3771.981165 0.0309 FIRE: 14 14:56:02 -3771.981195 0.0303 FIRE: 15 14:56:02 -3771.981252 0.0291 FIRE: 16 14:56:02 -3771.981333 0.0274 FIRE: 17 14:56:02 -3771.981431 0.0251 FIRE: 18 14:56:02 -3771.981539 0.0224 FIRE: 19 14:56:02 -3771.981650 0.0193 FIRE: 20 14:56:02 -3771.981755 0.0159 FIRE: 21 14:56:02 -3771.981857 0.0118 FIRE: 22 14:56:02 -3771.981942 0.0071 FIRE: 23 14:56:02 -3771.981996 0.0079 FIRE: 24 14:56:02 -3771.982011 0.0098 FIRE: 25 14:56:02 -3771.982012 0.0098 FIRE: 26 14:56:02 -3771.982013 0.0096 FIRE: 27 14:56:02 -3771.982016 0.0094 FIRE: 28 14:56:02 -3771.982019 0.0091 FIRE: 29 14:56:02 -3771.982022 0.0087 FIRE: 30 14:56:02 -3771.982026 0.0082 FIRE: 31 14:56:02 -3771.982030 0.0077 FIRE: 32 14:56:02 -3771.982035 0.0071 FIRE: 33 14:56:02 -3771.982041 0.0063 FIRE: 34 14:56:02 -3771.982047 0.0054 FIRE: 35 14:56:02 -3771.982052 0.0044 FIRE: 36 14:56:02 -3771.982058 0.0032 FIRE: 37 14:56:02 -3771.982062 0.0019 FIRE: 38 14:56:02 -3771.982065 0.0022 FIRE: 39 14:56:02 -3771.982068 0.0027 FIRE: 40 14:56:02 -3771.982070 0.0031 FIRE: 41 14:56:02 -3771.982072 0.0030 FIRE: 42 14:56:02 -3771.982073 0.0025 FIRE: 43 14:56:02 -3771.982074 0.0024 FIRE: 44 14:56:02 -3771.982074 0.0023 FIRE: 45 14:56:02 -3771.982074 0.0023 FIRE: 46 14:56:02 -3771.982074 0.0022 FIRE: 47 14:56:02 -3771.982075 0.0020 FIRE: 48 14:56:02 -3771.982075 0.0018 FIRE: 49 14:56:02 -3771.982076 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575037 Iterations: 388 Function evaluations: 691 Current VFE: 3.57503656777 Energy of Supercell: -3784.31731143 Unrelaxed Cell Volume: 6847.19716441 Current Relaxed Cell Volume: 6845.98735732 Current Relaxation Volume: 1.20980709121 Current Cell: [[ 1.89879773e+01 0.00000000e+00 0.00000000e+00] [ 1.14880719e-06 1.89879766e+01 0.00000000e+00] [-1.28098938e-06 -8.46155213e-07 1.89879771e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:56:13 -3771.982281 0.0020 FIRE: 1 14:56:13 -3771.982282 0.0017 FIRE: 2 14:56:13 -3771.982282 0.0011 FIRE: 3 14:56:13 -3771.982283 0.0005 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575035 Iterations: 124 Function evaluations: 295 Current VFE: 3.57503460878 Energy of Supercell: -3784.31731143 Unrelaxed Cell Volume: 6847.19716441 Current Relaxed Cell Volume: 6845.98620148 Current Relaxation Volume: 1.21096293268 Current Cell: [[ 1.89879756e+01 0.00000000e+00 0.00000000e+00] [ 1.19228221e-06 1.89879761e+01 0.00000000e+00] [-1.25966725e-06 -8.69446574e-07 1.89879761e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:56:19 -3771.982283 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575035 Iterations: 117 Function evaluations: 274 Step Time Energy fmax FIRE: 0 14:56:25 -3771.982283 0.0005 FIRE: 1 14:56:25 -3771.982283 0.0004 FIRE: 2 14:56:25 -3771.982283 0.0004 FIRE: 3 14:56:25 -3771.982283 0.0003 FIRE: 4 14:56:25 -3771.982283 0.0001 FIRE: 5 14:56:25 -3771.982283 0.0001 FIRE: 6 14:56:25 -3771.982283 0.0001 FIRE: 7 14:56:25 -3771.982283 0.0001 FIRE: 8 14:56:25 -3771.982283 0.0001 FIRE: 9 14:56:25 -3771.982283 0.0001 FIRE: 10 14:56:25 -3771.982284 0.0001 FIRE: 11 14:56:25 -3771.982284 0.0001 FIRE: 12 14:56:25 -3771.982284 0.0000 FIRE: 13 14:56:25 -3771.982284 0.0000 FIRE: 14 14:56:25 -3771.982284 0.0000 FIRE: 15 14:56:25 -3771.982284 0.0000 FIRE: 16 14:56:25 -3771.982284 0.0000 FIRE: 17 14:56:25 -3771.982284 0.0000 FIRE: 18 14:56:25 -3771.982284 0.0000 FIRE: 19 14:56:25 -3771.982284 0.0000 Optimization terminated successfully. Current function value: 3.575034 Iterations: 175 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.57503413868 Vacancy Formation Energy (unrelaxed): 3.85086982773 Unrelaxed Cell Volume: 6847.19716441 Relaxed Cell Volume: 6845.98620148 Relaxation Volume: 1.21096293268 Relaxed Cell Vector: [18.987974686116203, 1.2236127610444608e-06, 18.987975043677036, -1.3000989374507095e-06, -8.684194985280522e-07, 18.987973728255945] Unrelaxed Cell Vector: [18.98909546436, 0.0, 18.98909546436, 0.0, 0.0, 18.98909546436] Relaxed Cell: [[ 1.89879747e+01 0.00000000e+00 0.00000000e+00] [ 1.22361276e-06 1.89879750e+01 0.00000000e+00] [-1.30009894e-06 -8.68419499e-07 1.89879737e+01]] Unrelaxed Cell: [[18.98909546 0. 0. ] [ 0. 18.98909546 0. ] [ 0. 0. 18.98909546]] Supercell Size: 7 Unrelaxed Cell: [[22.15394471 0. 0. ] [ 0. 22.15394471 0. ] [ 0. 0. 22.15394471]] Unrelaxed Cell Vector: [22.15394470842, 0.0, 22.15394470842, 0.0, 0.0, 22.15394470842] Unrelaxed Cell Energy: -6009.35573064 Energy of Unrelaxed Cell With Vacancy: -6009.35573064 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:56:34 -5996.744867 0.6925 FIRE: 1 14:56:34 -5996.803284 0.6107 FIRE: 2 14:56:34 -5996.892359 0.4551 FIRE: 3 14:56:34 -5996.971688 0.2442 FIRE: 4 14:56:34 -5997.009575 0.1204 FIRE: 5 14:56:34 -5997.001015 0.1815 FIRE: 6 14:56:34 -5997.002479 0.1739 FIRE: 7 14:56:34 -5997.005153 0.1598 FIRE: 8 14:56:34 -5997.008585 0.1412 FIRE: 9 14:56:34 -5997.012206 0.1172 FIRE: 10 14:56:34 -5997.015457 0.0892 FIRE: 11 14:56:34 -5997.017896 0.0576 FIRE: 12 14:56:34 -5997.019292 0.0300 FIRE: 13 14:56:34 -5997.019709 0.0312 FIRE: 14 14:56:34 -5997.019739 0.0306 FIRE: 15 14:56:34 -5997.019798 0.0294 FIRE: 16 14:56:34 -5997.019880 0.0277 FIRE: 17 14:56:34 -5997.019980 0.0254 FIRE: 18 14:56:34 -5997.020091 0.0227 FIRE: 19 14:56:34 -5997.020204 0.0196 FIRE: 20 14:56:34 -5997.020313 0.0162 FIRE: 21 14:56:34 -5997.020419 0.0120 FIRE: 22 14:56:34 -5997.020510 0.0073 FIRE: 23 14:56:34 -5997.020571 0.0077 FIRE: 24 14:56:34 -5997.020594 0.0097 FIRE: 25 14:56:34 -5997.020595 0.0096 FIRE: 26 14:56:34 -5997.020597 0.0094 FIRE: 27 14:56:34 -5997.020599 0.0092 FIRE: 28 14:56:34 -5997.020603 0.0089 FIRE: 29 14:56:34 -5997.020607 0.0085 FIRE: 30 14:56:34 -5997.020611 0.0081 FIRE: 31 14:56:34 -5997.020617 0.0076 FIRE: 32 14:56:34 -5997.020622 0.0070 FIRE: 33 14:56:34 -5997.020629 0.0063 FIRE: 34 14:56:34 -5997.020637 0.0054 FIRE: 35 14:56:34 -5997.020644 0.0044 FIRE: 36 14:56:34 -5997.020652 0.0032 FIRE: 37 14:56:34 -5997.020659 0.0020 FIRE: 38 14:56:34 -5997.020666 0.0023 FIRE: 39 14:56:34 -5997.020673 0.0026 FIRE: 40 14:56:34 -5997.020679 0.0027 FIRE: 41 14:56:34 -5997.020685 0.0025 FIRE: 42 14:56:34 -5997.020691 0.0022 FIRE: 43 14:56:34 -5997.020695 0.0020 FIRE: 44 14:56:34 -5997.020695 0.0018 FIRE: 45 14:56:34 -5997.020695 0.0017 FIRE: 46 14:56:34 -5997.020696 0.0017 FIRE: 47 14:56:34 -5997.020696 0.0016 FIRE: 48 14:56:34 -5997.020696 0.0015 FIRE: 49 14:56:34 -5997.020697 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.574910 Iterations: 349 Function evaluations: 633 Current VFE: 3.57491048309 Energy of Supercell: -6009.35573064 Unrelaxed Cell Volume: 10873.0954972 Current Relaxed Cell Volume: 10871.8869873 Current Relaxation Volume: 1.2085098679 Current Cell: [[ 2.21531232e+01 0.00000000e+00 0.00000000e+00] [ 6.39353735e-07 2.21531239e+01 0.00000000e+00] [-6.43598147e-08 9.63907061e-07 2.21531246e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:56:50 -5997.020826 0.0018 FIRE: 1 14:56:50 -5997.020827 0.0015 FIRE: 2 14:56:50 -5997.020828 0.0011 FIRE: 3 14:56:50 -5997.020829 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.574908 Iterations: 123 Function evaluations: 293 Current VFE: 3.574908113 Energy of Supercell: -6009.35573064 Unrelaxed Cell Volume: 10873.0954972 Current Relaxed Cell Volume: 10871.8866885 Current Relaxation Volume: 1.20880872641 Current Cell: [[ 2.21531240e+01 0.00000000e+00 0.00000000e+00] [ 6.41887194e-07 2.21531239e+01 0.00000000e+00] [-6.57427202e-08 9.70136407e-07 2.21531231e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:56:58 -5997.020829 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.574908 Iterations: 107 Function evaluations: 278 Step Time Energy fmax FIRE: 0 14:57:05 -5997.020829 0.0007 FIRE: 1 14:57:05 -5997.020829 0.0006 FIRE: 2 14:57:05 -5997.020829 0.0004 FIRE: 3 14:57:05 -5997.020829 0.0003 FIRE: 4 14:57:05 -5997.020829 0.0001 FIRE: 5 14:57:05 -5997.020830 0.0002 FIRE: 6 14:57:05 -5997.020830 0.0003 FIRE: 7 14:57:05 -5997.020830 0.0003 FIRE: 8 14:57:05 -5997.020830 0.0003 FIRE: 9 14:57:05 -5997.020830 0.0002 FIRE: 10 14:57:05 -5997.020830 0.0002 FIRE: 11 14:57:05 -5997.020830 0.0002 FIRE: 12 14:57:05 -5997.020830 0.0001 FIRE: 13 14:57:05 -5997.020830 0.0001 FIRE: 14 14:57:06 -5997.020830 0.0001 FIRE: 15 14:57:06 -5997.020830 0.0000 FIRE: 16 14:57:06 -5997.020830 0.0000 FIRE: 17 14:57:06 -5997.020830 0.0000 FIRE: 18 14:57:06 -5997.020830 0.0000 FIRE: 19 14:57:06 -5997.020830 0.0000 Optimization terminated successfully. Current function value: 3.574907 Iterations: 167 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.57490716698 Vacancy Formation Energy (unrelaxed): 3.85086982768 Unrelaxed Cell Volume: 10873.0954972 Relaxed Cell Volume: 10871.8866885 Relaxation Volume: 1.20880872641 Relaxed Cell Vector: [22.153123256957187, 6.58006135529689e-07, 22.153121507465634, -6.591271413859813e-08, 9.674384656557995e-07, 22.153123585032173] Unrelaxed Cell Vector: [22.15394470842, 0.0, 22.15394470842, 0.0, 0.0, 22.15394470842] Relaxed Cell: [[ 2.21531233e+01 0.00000000e+00 0.00000000e+00] [ 6.58006136e-07 2.21531215e+01 0.00000000e+00] [-6.59127141e-08 9.67438466e-07 2.21531236e+01]] Unrelaxed Cell: [[22.15394471 0. 0. ] [ 0. 22.15394471 0. ] [ 0. 0. 22.15394471]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.850869827725546, 3.8508698277250915, 3.8508698276828] Formation Energy By Size: [3.5757640976462426, 3.5750341386842592, 3.5749071669788464] Relaxation Volume By Size: [1.220211250657485, 1.2109629326823779, 1.2088087264110072] [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: [3.85086983 3.85086983] Fitting Results: (array([3.85086983e+00, 1.34724286e-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: [3.5757641 3.57503414] Fitting Results: (array([3.57403145, 0.21658123]), 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: [1.22021125 1.21096293] Fitting Results: (array([1.1982592 , 2.74400643]), 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: [3.85086983 3.85086983] Fitting Results: (array([3.85086983e+00, 2.46718935e-08]), 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: [3.57503414 3.57490717] Fitting Results: (array([3.57469122, 0.07407149]), 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: [1.21096293 1.20880873] Fitting Results: (array([1.20514488, 1.25669948]), 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: [3.85086983 3.85086983 3.85086983] Fitting Results: (array([3.85086983e+00, 7.25714826e-09]), array([5.00498254e-22]), 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: [3.5757641 3.57503414 3.57490717] Fitting Results: (array([3.57432722, 0.17521579]), array([1.68836297e-08]), 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: [1.22021125 1.21096293 1.20880873] Fitting Results: (array([1.20134603, 2.31229478]), array([1.83898403e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [3.85086983 3.85086983 3.85086983] Fitting Results: (array([ 3.85086983e+00, 1.56267724e-07, -6.35234153e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [3.5757641 3.57503414 3.57490717] Fitting Results: (array([ 3.57538291, -0.69024764, 3.68948259]), 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: [1.22021125 1.21096293 1.20880873] Fitting Results: (array([ 1.21236374, -6.72013905, 38.50539073]), 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: [3.85086983 3.85086983 3.85086983] Fitting Results: (array([ 3.85086983e+00, 8.47021708e-08, -1.48915172e-06]), 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: [3.5757641 3.57503414 3.57490717] Fitting Results: (array([ 3.57519311, -0.2745901 , 8.64909314]), 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: [1.22021125 1.21096293 1.20880873] Fitting Results: (array([ 1.21038291, -2.38211726, 90.26650833]), 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: [3.85086983 3.85086983 3.85086983] Fitting Results: (array([ 3.85086983e+00, 6.10819172e-08, -4.82570258e-06]), 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: [3.5757641 3.57503414 3.57490717] Fitting Results: (array([ 3.57506952, -0.13740208, 28.02800441]), 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: [1.22021125 1.21096293 1.20880873] Fitting Results: (array([ 1.20909309, -0.95035058, 292.51507102]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([3.8508698277244675, 3.850869827610871]) list([3.8508698276735425]) list([3.8508698274917785]) list([3.8508698275244577]) list([3.850869827545737])] Formation Energy Fits By Size: [list([3.574031447802414, 3.574691215101926]) list([3.5743272198807325]) list([3.575382906625604]) list([3.575193108663399]) list([3.5750695220397186])] Relaxation Volume Fits By Size: [list([1.1982591992000884, 1.2051448795242667]) list([1.2013460329695582]) list([1.2123637379286472]) list([1.2103829060582336]) list([1.2090930907193236])] [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" 3.850869827610871 "source-unit" "eV" "source-std-uncert-value" 9.460227449763405e-07 } "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" 3.16484924406 "source-unit" "angstrom" } "host-b" { "source-value" 3.16484924406 "source-unit" "angstrom" } "host-c" { "source-value" 3.16484924406 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.75999377644728 "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" 3.16484924406 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.16484924406 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.16484924406 "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" [ "W" ] } } { "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" 3.574691215101926 "source-unit" "eV" "source-std-uncert-value" 0.0006916921706128708 } "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" 3.16484924406 "source-unit" "angstrom" } "host-b" { "source-value" 3.16484924406 "source-unit" "angstrom" } "host-c" { "source-value" 3.16484924406 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.75999377644728 "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" 3.16484924406 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.16484924406 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.16484924406 "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" [ "W" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.2051448795242667 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007342612078090784 } "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" 3.16484924406 "source-unit" "angstrom" } "host-b" { "source-value" 3.16484924406 "source-unit" "angstrom" } "host-c" { "source-value" 3.16484924406 "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" [ "W" ] } } ]