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: Ag fcc EAM_Dynamo_Zhou_Johnson_Ag__MO_947112899505_004 [4.08964263797] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.35857055 0. 0. ] [ 0. 16.35857055 0. ] [ 0. 0. 16.35857055]] Unrelaxed Cell Vector: [16.35857055188, 0.0, 16.35857055188, 0.0, 0.0, 16.35857055188] Unrelaxed Cell Energy: -729.599875643 Energy of Unrelaxed Cell With Vacancy: -729.599875643 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:16:16 -725.592120 0.1933 FIRE: 1 13:16:16 -725.596014 0.1839 FIRE: 2 13:16:16 -725.604155 0.1652 FIRE: 3 13:16:16 -725.614461 0.1384 FIRE: 4 13:16:16 -725.625083 0.1050 FIRE: 5 13:16:16 -725.634276 0.0666 FIRE: 6 13:16:16 -725.640816 0.0390 FIRE: 7 13:16:16 -725.644275 0.0360 FIRE: 8 13:16:16 -725.645232 0.0444 FIRE: 9 13:16:16 -725.645403 0.0433 FIRE: 10 13:16:16 -725.645731 0.0412 FIRE: 11 13:16:16 -725.646191 0.0381 FIRE: 12 13:16:16 -725.646749 0.0341 FIRE: 13 13:16:16 -725.647390 0.0292 FIRE: 14 13:16:16 -725.648015 0.0236 FIRE: 15 13:16:16 -725.648610 0.0174 FIRE: 16 13:16:16 -725.649188 0.0114 FIRE: 17 13:16:16 -725.649689 0.0097 FIRE: 18 13:16:16 -725.650056 0.0092 FIRE: 19 13:16:16 -725.650277 0.0143 FIRE: 20 13:16:16 -725.650368 0.0206 FIRE: 21 13:16:16 -725.650384 0.0203 FIRE: 22 13:16:16 -725.650413 0.0198 FIRE: 23 13:16:16 -725.650456 0.0190 FIRE: 24 13:16:16 -725.650510 0.0180 FIRE: 25 13:16:16 -725.650572 0.0167 FIRE: 26 13:16:16 -725.650639 0.0153 FIRE: 27 13:16:16 -725.650707 0.0136 FIRE: 28 13:16:16 -725.650781 0.0116 FIRE: 29 13:16:16 -725.650857 0.0092 FIRE: 30 13:16:16 -725.650928 0.0065 FIRE: 31 13:16:16 -725.650989 0.0034 FIRE: 32 13:16:16 -725.651036 0.0041 FIRE: 33 13:16:16 -725.651070 0.0048 FIRE: 34 13:16:16 -725.651097 0.0051 FIRE: 35 13:16:16 -725.651126 0.0065 FIRE: 36 13:16:16 -725.651161 0.0070 FIRE: 37 13:16:16 -725.651197 0.0062 FIRE: 38 13:16:17 -725.651217 0.0041 FIRE: 39 13:16:17 -725.651218 0.0040 FIRE: 40 13:16:17 -725.651220 0.0038 FIRE: 41 13:16:17 -725.651224 0.0036 FIRE: 42 13:16:17 -725.651228 0.0032 FIRE: 43 13:16:17 -725.651232 0.0028 FIRE: 44 13:16:17 -725.651236 0.0023 FIRE: 45 13:16:17 -725.651240 0.0017 FIRE: 46 13:16:17 -725.651243 0.0011 FIRE: 47 13:16:17 -725.651245 0.0004 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.096044 Iterations: 283 Function evaluations: 561 Current VFE: 1.09604408023 Energy of Supercell: -729.599875643 Unrelaxed Cell Volume: 4377.59978263 Current Relaxed Cell Volume: 4371.62960338 Current Relaxation Volume: 5.97017924927 Current Cell: [[ 1.63516630e+01 0.00000000e+00 0.00000000e+00] [ 1.14471018e-04 1.63518407e+01 0.00000000e+00] [ 6.35525902e-05 -3.38153917e-06 1.63498880e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:16:23 -725.653832 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.096044 Iterations: 198 Function evaluations: 428 Step Time Energy fmax FIRE: 0 13:16:28 -725.653832 0.0008 FIRE: 1 13:16:28 -725.653832 0.0008 FIRE: 2 13:16:28 -725.653833 0.0007 FIRE: 3 13:16:28 -725.653834 0.0006 FIRE: 4 13:16:28 -725.653836 0.0004 FIRE: 5 13:16:28 -725.653837 0.0003 FIRE: 6 13:16:28 -725.653838 0.0004 FIRE: 7 13:16:28 -725.653838 0.0005 FIRE: 8 13:16:28 -725.653839 0.0006 FIRE: 9 13:16:28 -725.653840 0.0005 FIRE: 10 13:16:28 -725.653840 0.0004 FIRE: 11 13:16:28 -725.653840 0.0002 FIRE: 12 13:16:28 -725.653840 0.0002 FIRE: 13 13:16:28 -725.653840 0.0002 FIRE: 14 13:16:28 -725.653840 0.0002 FIRE: 15 13:16:28 -725.653840 0.0001 FIRE: 16 13:16:28 -725.653840 0.0001 FIRE: 17 13:16:28 -725.653840 0.0001 FIRE: 18 13:16:28 -725.653840 0.0001 FIRE: 19 13:16:28 -725.653840 0.0001 Optimization terminated successfully. Current function value: 1.096031 Iterations: 284 Function evaluations: 601 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.09603102048 Vacancy Formation Energy (unrelaxed): 1.15775603419 Unrelaxed Cell Volume: 4377.59978263 Relaxed Cell Volume: 4371.62960338 Relaxation Volume: 5.97017924927 Relaxed Cell Vector: [16.3512163544918, 0.00011359497215644211, 16.3523080157016, 6.448606543850503e-05, -3.399292908369544e-06, 16.35006349117388] Unrelaxed Cell Vector: [16.35857055188, 0.0, 16.35857055188, 0.0, 0.0, 16.35857055188] Relaxed Cell: [[ 1.63512164e+01 0.00000000e+00 0.00000000e+00] [ 1.13594972e-04 1.63523080e+01 0.00000000e+00] [ 6.44860654e-05 -3.39929291e-06 1.63500635e+01]] Unrelaxed Cell: [[16.35857055 0. 0. ] [ 0. 16.35857055 0. ] [ 0. 0. 16.35857055]] Supercell Size: 5 Unrelaxed Cell: [[20.44821319 0. 0. ] [ 0. 20.44821319 0. ] [ 0. 0. 20.44821319]] Unrelaxed Cell Vector: [20.44821318985, 0.0, 20.44821318985, 0.0, 0.0, 20.44821318985] Unrelaxed Cell Energy: -1424.99975712 Energy of Unrelaxed Cell With Vacancy: -1424.99975712 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:16:34 -1420.992002 0.1933 FIRE: 1 13:16:34 -1420.995690 0.1839 FIRE: 2 13:16:34 -1421.003705 0.1652 FIRE: 3 13:16:34 -1421.013833 0.1384 FIRE: 4 13:16:34 -1421.024374 0.1050 FIRE: 5 13:16:34 -1421.033480 0.0666 FIRE: 6 13:16:34 -1421.039980 0.0390 FIRE: 7 13:16:34 -1421.043456 0.0360 FIRE: 8 13:16:34 -1421.044450 0.0444 FIRE: 9 13:16:34 -1421.044640 0.0433 FIRE: 10 13:16:34 -1421.044971 0.0412 FIRE: 11 13:16:34 -1421.045391 0.0381 FIRE: 12 13:16:34 -1421.045946 0.0340 FIRE: 13 13:16:34 -1421.046595 0.0292 FIRE: 14 13:16:34 -1421.047249 0.0236 FIRE: 15 13:16:34 -1421.047856 0.0174 FIRE: 16 13:16:34 -1421.048469 0.0116 FIRE: 17 13:16:34 -1421.049050 0.0098 FIRE: 18 13:16:34 -1421.049439 0.0094 FIRE: 19 13:16:34 -1421.049734 0.0143 FIRE: 20 13:16:34 -1421.049905 0.0207 FIRE: 21 13:16:34 -1421.050078 0.0245 FIRE: 22 13:16:34 -1421.050313 0.0251 FIRE: 23 13:16:34 -1421.050626 0.0219 FIRE: 24 13:16:34 -1421.050949 0.0146 FIRE: 25 13:16:34 -1421.051154 0.0052 FIRE: 26 13:16:34 -1421.051102 0.0071 FIRE: 27 13:16:34 -1421.051124 0.0068 FIRE: 28 13:16:34 -1421.051165 0.0061 FIRE: 29 13:16:34 -1421.051217 0.0052 FIRE: 30 13:16:34 -1421.051282 0.0040 FIRE: 31 13:16:34 -1421.051335 0.0033 FIRE: 32 13:16:34 -1421.051377 0.0027 FIRE: 33 13:16:34 -1421.051407 0.0024 FIRE: 34 13:16:34 -1421.051437 0.0030 FIRE: 35 13:16:34 -1421.051467 0.0035 FIRE: 36 13:16:34 -1421.051477 0.0035 FIRE: 37 13:16:34 -1421.051487 0.0029 FIRE: 38 13:16:34 -1421.051502 0.0019 FIRE: 39 13:16:34 -1421.051504 0.0019 FIRE: 40 13:16:34 -1421.051506 0.0018 FIRE: 41 13:16:34 -1421.051509 0.0017 FIRE: 42 13:16:34 -1421.051513 0.0015 FIRE: 43 13:16:34 -1421.051518 0.0014 FIRE: 44 13:16:34 -1421.051522 0.0012 FIRE: 45 13:16:34 -1421.051525 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.096664 Iterations: 334 Function evaluations: 635 Current VFE: 1.09666447277 Energy of Supercell: -1424.99975712 Unrelaxed Cell Volume: 8549.99957545 Current Relaxed Cell Volume: 8544.11990189 Current Relaxation Volume: 5.87967356546 Current Cell: [[ 2.04435495e+01 0.00000000e+00 0.00000000e+00] [ 9.45707235e-06 2.04435125e+01 0.00000000e+00] [-7.01168657e-06 1.20329198e-04 2.04435125e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:16:46 -1421.053093 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.096664 Iterations: 219 Function evaluations: 470 Step Time Energy fmax FIRE: 0 13:16:55 -1421.053093 0.0010 FIRE: 1 13:16:55 -1421.053094 0.0009 FIRE: 2 13:16:55 -1421.053095 0.0009 FIRE: 3 13:16:55 -1421.053097 0.0007 FIRE: 4 13:16:55 -1421.053098 0.0006 FIRE: 5 13:16:55 -1421.053100 0.0004 FIRE: 6 13:16:55 -1421.053101 0.0003 FIRE: 7 13:16:55 -1421.053102 0.0003 FIRE: 8 13:16:55 -1421.053102 0.0003 FIRE: 9 13:16:55 -1421.053102 0.0003 FIRE: 10 13:16:55 -1421.053113 0.0002 FIRE: 11 13:16:55 -1421.053113 0.0002 FIRE: 12 13:16:55 -1421.053113 0.0002 FIRE: 13 13:16:55 -1421.053107 0.0002 FIRE: 14 13:16:55 -1421.053107 0.0002 FIRE: 15 13:16:55 -1421.053104 0.0002 FIRE: 16 13:16:55 -1421.053104 0.0001 FIRE: 17 13:16:55 -1421.053103 0.0001 FIRE: 18 13:16:55 -1421.053103 0.0001 FIRE: 19 13:16:55 -1421.053103 0.0001 Optimization terminated successfully. Current function value: 1.096643 Iterations: 303 Function evaluations: 624 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.09664305192 Vacancy Formation Energy (unrelaxed): 1.1577560342 Unrelaxed Cell Volume: 8549.99957545 Relaxed Cell Volume: 8544.11990189 Relaxation Volume: 5.87967356546 Relaxed Cell Vector: [20.44378060523188, 9.576874982655708e-06, 20.443256410730253, -7.068221609037496e-06, 0.00012156483548318009, 20.44297382832098] Unrelaxed Cell Vector: [20.44821318985, 0.0, 20.44821318985, 0.0, 0.0, 20.44821318985] Relaxed Cell: [[ 2.04437806e+01 0.00000000e+00 0.00000000e+00] [ 9.57687498e-06 2.04432564e+01 0.00000000e+00] [-7.06822161e-06 1.21564835e-04 2.04429738e+01]] Unrelaxed Cell: [[20.44821319 0. 0. ] [ 0. 20.44821319 0. ] [ 0. 0. 20.44821319]] Supercell Size: 6 Unrelaxed Cell: [[24.53785583 0. 0. ] [ 0. 24.53785583 0. ] [ 0. 0. 24.53785583]] Unrelaxed Cell Vector: [24.53785582782, 0.0, 24.53785582782, 0.0, 0.0, 24.53785582782] Unrelaxed Cell Energy: -2462.3995803 Energy of Unrelaxed Cell With Vacancy: -2462.3995803 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:17:05 -2458.391825 0.1933 FIRE: 1 13:17:05 -2458.395414 0.1839 FIRE: 2 13:17:05 -2458.403376 0.1652 FIRE: 3 13:17:05 -2458.413414 0.1384 FIRE: 4 13:17:05 -2458.423714 0.1050 FIRE: 5 13:17:05 -2458.432712 0.0666 FIRE: 6 13:17:05 -2458.438925 0.0390 FIRE: 7 13:17:05 -2458.442366 0.0360 FIRE: 8 13:17:05 -2458.443272 0.0444 FIRE: 9 13:17:05 -2458.443444 0.0433 FIRE: 10 13:17:05 -2458.443775 0.0412 FIRE: 11 13:17:05 -2458.444222 0.0381 FIRE: 12 13:17:05 -2458.444733 0.0340 FIRE: 13 13:17:05 -2458.445337 0.0292 FIRE: 14 13:17:05 -2458.445920 0.0236 FIRE: 15 13:17:05 -2458.446564 0.0174 FIRE: 16 13:17:05 -2458.447206 0.0116 FIRE: 17 13:17:05 -2458.447762 0.0098 FIRE: 18 13:17:05 -2458.448164 0.0094 FIRE: 19 13:17:05 -2458.448448 0.0143 FIRE: 20 13:17:05 -2458.448683 0.0207 FIRE: 21 13:17:05 -2458.448889 0.0246 FIRE: 22 13:17:05 -2458.449211 0.0252 FIRE: 23 13:17:05 -2458.449560 0.0220 FIRE: 24 13:17:05 -2458.449953 0.0147 FIRE: 25 13:17:05 -2458.450223 0.0050 FIRE: 26 13:17:05 -2458.450273 0.0070 FIRE: 27 13:17:05 -2458.450296 0.0066 FIRE: 28 13:17:05 -2458.450339 0.0060 FIRE: 29 13:17:05 -2458.450386 0.0050 FIRE: 30 13:17:05 -2458.450465 0.0039 FIRE: 31 13:17:05 -2458.450514 0.0029 FIRE: 32 13:17:05 -2458.450590 0.0022 FIRE: 33 13:17:05 -2458.450672 0.0022 FIRE: 34 13:17:05 -2458.450719 0.0028 FIRE: 35 13:17:05 -2458.450750 0.0033 FIRE: 36 13:17:05 -2458.450798 0.0033 FIRE: 37 13:17:05 -2458.450864 0.0027 FIRE: 38 13:17:05 -2458.450872 0.0014 FIRE: 39 13:17:05 -2458.450919 0.0014 FIRE: 40 13:17:05 -2458.450920 0.0014 FIRE: 41 13:17:05 -2458.450922 0.0013 FIRE: 42 13:17:06 -2458.450925 0.0013 FIRE: 43 13:17:06 -2458.450928 0.0012 FIRE: 44 13:17:06 -2458.450931 0.0011 FIRE: 45 13:17:06 -2458.450935 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.097218 Iterations: 340 Function evaluations: 642 Current VFE: 1.09721814598 Energy of Supercell: -2462.3995803 Unrelaxed Cell Volume: 14774.3992664 Current Relaxed Cell Volume: 14766.9161457 Current Relaxation Volume: 7.48312066307 Current Cell: [[ 2.45337106e+01 0.00000000e+00 0.00000000e+00] [ 8.96069175e-05 2.45337106e+01 0.00000000e+00] [ 7.34285868e-05 -4.72147549e-05 2.45337160e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:17:24 -2458.452363 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.097218 Iterations: 107 Function evaluations: 297 Step Time Energy fmax FIRE: 0 13:17:30 -2458.452363 0.0009 FIRE: 1 13:17:30 -2458.452359 0.0009 FIRE: 2 13:17:30 -2458.452360 0.0008 FIRE: 3 13:17:30 -2458.452362 0.0007 FIRE: 4 13:17:30 -2458.452364 0.0006 FIRE: 5 13:17:30 -2458.452371 0.0005 FIRE: 6 13:17:30 -2458.452361 0.0004 FIRE: 7 13:17:30 -2458.452347 0.0004 FIRE: 8 13:17:30 -2458.452348 0.0004 FIRE: 9 13:17:30 -2458.452343 0.0003 FIRE: 10 13:17:30 -2458.452340 0.0002 FIRE: 11 13:17:30 -2458.452340 0.0002 FIRE: 12 13:17:30 -2458.452340 0.0002 FIRE: 13 13:17:30 -2458.452340 0.0002 FIRE: 14 13:17:30 -2458.452341 0.0002 FIRE: 15 13:17:30 -2458.452341 0.0002 FIRE: 16 13:17:30 -2458.452341 0.0001 FIRE: 17 13:17:30 -2458.452341 0.0001 FIRE: 18 13:17:30 -2458.452337 0.0001 FIRE: 19 13:17:30 -2458.452332 0.0001 Optimization terminated successfully. Current function value: 1.097236 Iterations: 311 Function evaluations: 625 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.09723586441 Vacancy Formation Energy (unrelaxed): 1.1577560342 Unrelaxed Cell Volume: 14774.3992664 Relaxed Cell Volume: 14766.9161457 Relaxation Volume: 7.48312066307 Relaxed Cell Vector: [24.53366716812861, 8.800150742583552e-05, 24.533564611743092, 7.462916950580853e-05, -4.757263836258243e-05, 24.533509683259517] Unrelaxed Cell Vector: [24.53785582782, 0.0, 24.53785582782, 0.0, 0.0, 24.53785582782] Relaxed Cell: [[ 2.45336672e+01 0.00000000e+00 0.00000000e+00] [ 8.80015074e-05 2.45335646e+01 0.00000000e+00] [ 7.46291695e-05 -4.75726384e-05 2.45335097e+01]] Unrelaxed Cell: [[24.53785583 0. 0. ] [ 0. 24.53785583 0. ] [ 0. 0. 24.53785583]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1577560341909248, 1.157756034198428, 1.157756034200247] Formation Energy By Size: [1.0960310204768575, 1.0966430519160895, 1.0972358644130509] Relaxation Volume By Size: [5.970179249270586, 5.879673565461417, 7.4831206630660745] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.15775603 1.15775603] Fitting Results: (array([ 1.15775603e+00, -9.84061886e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.09603102 1.09664305] Fitting Results: (array([ 1.09728518, -0.08026642]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [5.97017925 5.87967357] Fitting Results: (array([ 5.78471678, 11.86959788]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.15775603 1.15775603] Fitting Results: (array([ 1.15775603e+00, -5.39642503e-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: [1.09664305 1.09723586] Fitting Results: (array([ 1.09805017, -0.17588942]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [5.87967357 7.48312066] Fitting Results: (array([ 9.68565789, -475.74803995]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.15775603 1.15775603 1.15775603] Fitting Results: (array([ 1.15775603e+00, -8.71023534e-10]), array([6.84771385e-25]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.09603102 1.09664305 1.09723586] Fitting Results: (array([ 1.09762163, -0.10458315]), array([3.17173504e-08]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [5.97017925 5.87967357 7.48312066] Fitting Results: (array([ 7.50039365, -112.13056085]), array([0.82476638]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.15775603 1.15775603 1.15775603] Fitting Results: (array([ 1.15775603e+00, 1.38730166e-09, -7.84011173e-09]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.09603102 1.09664305 1.09723586] Fitting Results: (array([ 1.09866823, -0.59061209, 1.68732173]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [5.97017925 5.87967357 7.48312066] Fitting Results: (array([ 12.83741162, -2590.5747985 , 8604.28770618]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.15775603 1.15775603 1.15775603] Fitting Results: (array([ 1.15775603e+00, 3.20932732e-10, -1.51549845e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.09603102 1.09664305 1.09723586] Fitting Results: (array([ 1.09848823, -0.36111185, 3.26160335]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [5.97017925 5.87967357 7.48312066] Fitting Results: (array([ 1.19195230e+01, -1.42026684e+03, 1.66321414e+04]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.15775603 1.15775603 1.15775603] Fitting Results: (array([ 1.15775603e+00, -2.93509007e-11, -4.04088854e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.09603102 1.09664305 1.09723586] Fitting Results: (array([ 1.09837227, -0.28572502, 8.69666057]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [5.97017925 5.87967357 7.48312066] Fitting Results: (array([ 1.13281594e+01, -1.03584106e+03, 4.43475410e+04]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [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([1.1577560342063, 1.1577560342027455]) list([1.1577560342047366]) list([1.1577560341998743]) list([1.1577560342007105]) list([1.157756034201249])] Formation Energy Fits By Size: [list([1.0972851832621684, 1.0980501672934926]) list([1.09762163166544]) list([1.0986682338618474]) list([1.098488233677123]) list([1.098372265832997])] Relaxation Volume Fits By Size: [list([5.784716782448515, 9.685657885050494]) list([7.500393648218794]) list([12.837411623576589]) list([11.919523026800805]) list([11.328159401935538])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.1577560342027455 "source-unit" "eV" "source-std-uncert-value" 1.7718429262459043e-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" [ "fcc" ] } "host-a" { "source-value" 4.08964263797 "source-unit" "angstrom" } "host-b" { "source-value" 4.08964263797 "source-unit" "angstrom" } "host-c" { "source-value" 4.08964263797 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.8499995142303693 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.08964263797 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08964263797 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08964263797 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ag" ] } } { "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" 1.0980501672934926 "source-unit" "eV" "source-std-uncert-value" 0.0006183204878163522 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.08964263797 "source-unit" "angstrom" } "host-b" { "source-value" 4.08964263797 "source-unit" "angstrom" } "host-c" { "source-value" 4.08964263797 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.8499995142303693 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.08964263797 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08964263797 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08964263797 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 9.685657885050494 "source-unit" "angstrom^3" "source-std-uncert-value" 3.1607393166068936 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.08964263797 "source-unit" "angstrom" } "host-b" { "source-value" 4.08964263797 "source-unit" "angstrom" } "host-c" { "source-value" 4.08964263797 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } } ]