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: Rb bcc Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 [5.487757369875908] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[27.43878685 0. 0. ] [ 0. 27.43878685 0. ] [ 0. 0. 27.43878685]] Unrelaxed Cell Vector: [27.43878684937954, 0.0, 27.43878684937954, 0.0, 0.0, 27.43878684937954] Unrelaxed Cell Energy: -211.41605186788274 Energy of Unrelaxed Cell With Vacancy: -211.41605186788274 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:30:04 -209.724723 0.099000 FIRE: 1 15:30:04 -209.725894 0.097927 FIRE: 2 15:30:04 -209.728195 0.095794 FIRE: 3 15:30:05 -209.731543 0.092627 FIRE: 4 15:30:05 -209.735824 0.088469 FIRE: 5 15:30:05 -209.740893 0.083378 FIRE: 6 15:30:05 -209.746582 0.077433 FIRE: 7 15:30:05 -209.752713 0.070732 FIRE: 8 15:30:05 -209.759789 0.065050 FIRE: 9 15:30:05 -209.767685 0.059279 FIRE: 10 15:30:05 -209.776158 0.052349 FIRE: 11 15:30:05 -209.784832 0.044162 FIRE: 12 15:30:06 -209.793205 0.034685 FIRE: 13 15:30:06 -209.800689 0.024005 FIRE: 14 15:30:06 -209.806663 0.021824 FIRE: 15 15:30:06 -209.810537 0.017471 FIRE: 16 15:30:06 -209.811892 0.019522 FIRE: 17 15:30:06 -209.812011 0.019174 FIRE: 18 15:30:07 -209.812242 0.018485 FIRE: 19 15:30:07 -209.812571 0.017468 FIRE: 20 15:30:07 -209.812981 0.016147 FIRE: 21 15:30:07 -209.813446 0.014548 FIRE: 22 15:30:07 -209.813943 0.012709 FIRE: 23 15:30:07 -209.814444 0.010672 FIRE: 24 15:30:07 -209.814972 0.008252 FIRE: 25 15:30:07 -209.815488 0.005460 FIRE: 26 15:30:08 -209.815943 0.004071 FIRE: 27 15:30:08 -209.816279 0.003701 FIRE: 28 15:30:08 -209.816458 0.003848 FIRE: 29 15:30:08 -209.816480 0.005987 FIRE: 30 15:30:08 -209.816488 0.005899 FIRE: 31 15:30:08 -209.816504 0.005723 FIRE: 32 15:30:08 -209.816528 0.005463 FIRE: 33 15:30:08 -209.816557 0.005124 FIRE: 34 15:30:08 -209.816590 0.004710 FIRE: 35 15:30:09 -209.816626 0.004231 FIRE: 36 15:30:09 -209.816663 0.003707 FIRE: 37 15:30:09 -209.816702 0.003354 FIRE: 38 15:30:09 -209.816742 0.002926 FIRE: 39 15:30:10 -209.816779 0.002416 FIRE: 40 15:30:10 -209.816810 0.001824 FIRE: 41 15:30:10 -209.816831 0.001556 FIRE: 42 15:30:10 -209.816841 0.001673 FIRE: 43 15:30:10 -209.816845 0.001888 FIRE: 44 15:30:11 -209.816847 0.001857 FIRE: 45 15:30:11 -209.816849 0.001795 FIRE: 46 15:30:11 -209.816852 0.001704 FIRE: 47 15:30:11 -209.816856 0.001584 FIRE: 48 15:30:12 -209.816860 0.001439 FIRE: 49 15:30:12 -209.816865 0.001319 FIRE: 50 15:30:12 -209.816870 0.001213 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.753365 Iterations: 500 Function evaluations: 864 Current VFE: 0.7533648919637699 Energy of Supercell: -211.41605186788274 Unrelaxed Cell Volume: 20658.306566770334 Current Relaxed Cell Volume: 20649.123434235054 Current Relaxation Volume: 9.183132535279583 Current Cell: [[ 2.74347207e+01 0.00000000e+00 0.00000000e+00] [ 5.53360392e-08 2.74347202e+01 0.00000000e+00] [-2.48555988e-07 1.59666890e-08 2.74347207e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:32:25 -209.817023 0.001243 FIRE: 1 15:32:25 -209.817023 0.001222 FIRE: 2 15:32:25 -209.817024 0.001200 FIRE: 3 15:32:25 -209.817026 0.001172 FIRE: 4 15:32:25 -209.817028 0.001134 FIRE: 5 15:32:26 -209.817030 0.001087 FIRE: 6 15:32:26 -209.817032 0.001032 FIRE: 7 15:32:26 -209.817035 0.000970 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.753353 Iterations: 151 Function evaluations: 340 Current VFE: 0.7533531581922261 Energy of Supercell: -211.41605186788274 Unrelaxed Cell Volume: 20658.306566770334 Current Relaxed Cell Volume: 20649.105439404422 Current Relaxation Volume: 9.201127365911816 Current Cell: [[ 2.74347125e+01 0.00000000e+00 0.00000000e+00] [ 5.66991793e-08 2.74347124e+01 0.00000000e+00] [-2.45553283e-07 1.61159107e-08 2.74347127e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:33:01 -209.817035 0.000970 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.753353 Iterations: 121 Function evaluations: 288 Step Time Energy fmax FIRE: 0 15:33:27 -209.817035 0.000970 FIRE: 1 15:33:27 -209.817035 0.000963 FIRE: 2 15:33:27 -209.817035 0.000950 FIRE: 3 15:33:27 -209.817036 0.000929 FIRE: 4 15:33:27 -209.817037 0.000903 FIRE: 5 15:33:27 -209.817038 0.000870 FIRE: 6 15:33:28 -209.817040 0.000831 FIRE: 7 15:33:28 -209.817041 0.000787 FIRE: 8 15:33:28 -209.817043 0.000733 FIRE: 9 15:33:28 -209.817045 0.000668 FIRE: 10 15:33:28 -209.817047 0.000591 FIRE: 11 15:33:28 -209.817049 0.000501 FIRE: 12 15:33:28 -209.817051 0.000411 FIRE: 13 15:33:28 -209.817053 0.000397 FIRE: 14 15:33:28 -209.817055 0.000369 FIRE: 15 15:33:28 -209.817057 0.000358 FIRE: 16 15:33:28 -209.817059 0.000332 FIRE: 17 15:33:28 -209.817060 0.000238 FIRE: 18 15:33:28 -209.817060 0.000145 FIRE: 19 15:33:28 -209.817060 0.000141 FIRE: 20 15:33:29 -209.817060 0.000133 Optimization terminated successfully. Current function value: 0.753328 Iterations: 210 Function evaluations: 480 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.7533276553085386 Vacancy Formation Energy (unrelaxed): 0.8456642074716001 Unrelaxed Cell Volume: 20658.306566770334 Relaxed Cell Volume: 20649.105439404422 Relaxation Volume: 9.201127365911816 Relaxed Cell Vector: [27.434653971290416, 5.823900039322075e-08, 27.43465353031136, -2.3783020641235582e-07, 1.676517232948376e-08, 27.434653669294654] Unrelaxed Cell Vector: [27.43878684937954, 0.0, 27.43878684937954, 0.0, 0.0, 27.43878684937954] Relaxed Cell: [[ 2.74346540e+01 0.00000000e+00 0.00000000e+00] [ 5.82390004e-08 2.74346535e+01 0.00000000e+00] [-2.37830206e-07 1.67651723e-08 2.74346537e+01]] Unrelaxed Cell: [[27.43878685 0. 0. ] [ 0. 27.43878685 0. ] [ 0. 0. 27.43878685]] Supercell Size: 6 Unrelaxed Cell: [[32.92654422 0. 0. ] [ 0. 32.92654422 0. ] [ 0. 0. 32.92654422]] Unrelaxed Cell Vector: [32.92654421925545, 0.0, 32.92654421925545, 0.0, 0.0, 32.92654421925545] Unrelaxed Cell Energy: -365.3269376277038 Energy of Unrelaxed Cell With Vacancy: -365.3269376277038 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:34:02 -363.635609 0.099000 FIRE: 1 15:34:02 -363.636780 0.097927 FIRE: 2 15:34:03 -363.639080 0.095794 FIRE: 3 15:34:03 -363.642429 0.092627 FIRE: 4 15:34:03 -363.646710 0.088469 FIRE: 5 15:34:03 -363.651778 0.083378 FIRE: 6 15:34:03 -363.657468 0.077433 FIRE: 7 15:34:03 -363.663599 0.070732 FIRE: 8 15:34:03 -363.670675 0.065050 FIRE: 9 15:34:03 -363.678571 0.059279 FIRE: 10 15:34:03 -363.687044 0.052349 FIRE: 11 15:34:03 -363.695718 0.044162 FIRE: 12 15:34:03 -363.704091 0.034685 FIRE: 13 15:34:03 -363.711575 0.024005 FIRE: 14 15:34:03 -363.717548 0.021825 FIRE: 15 15:34:03 -363.721419 0.017472 FIRE: 16 15:34:04 -363.722764 0.019507 FIRE: 17 15:34:04 -363.722882 0.019160 FIRE: 18 15:34:04 -363.723113 0.018472 FIRE: 19 15:34:04 -363.723442 0.017458 FIRE: 20 15:34:04 -363.723851 0.016140 FIRE: 21 15:34:04 -363.724317 0.014546 FIRE: 22 15:34:04 -363.724815 0.012713 FIRE: 23 15:34:04 -363.725319 0.010684 FIRE: 24 15:34:04 -363.725853 0.008274 FIRE: 25 15:34:04 -363.726381 0.005497 FIRE: 26 15:34:04 -363.726857 0.004164 FIRE: 27 15:34:04 -363.727230 0.003520 FIRE: 28 15:34:04 -363.727469 0.003847 FIRE: 29 15:34:04 -363.727579 0.005952 FIRE: 30 15:34:05 -363.727603 0.007277 FIRE: 31 15:34:05 -363.727618 0.007156 FIRE: 32 15:34:05 -363.727647 0.006918 FIRE: 33 15:34:05 -363.727688 0.006566 FIRE: 34 15:34:05 -363.727739 0.006107 FIRE: 35 15:34:05 -363.727797 0.005550 FIRE: 36 15:34:05 -363.727858 0.004908 FIRE: 37 15:34:05 -363.727919 0.004312 FIRE: 38 15:34:05 -363.727983 0.003746 FIRE: 39 15:34:05 -363.728044 0.003069 FIRE: 40 15:34:05 -363.728096 0.002280 FIRE: 41 15:34:05 -363.728133 0.001430 FIRE: 42 15:34:05 -363.728151 0.001710 FIRE: 43 15:34:05 -363.728155 0.001929 FIRE: 44 15:34:06 -363.728156 0.001898 FIRE: 45 15:34:06 -363.728159 0.001837 FIRE: 46 15:34:06 -363.728163 0.001746 FIRE: 47 15:34:06 -363.728168 0.001677 FIRE: 48 15:34:06 -363.728174 0.001594 FIRE: 49 15:34:06 -363.728181 0.001496 FIRE: 50 15:34:06 -363.728188 0.001385 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.752996 Iterations: 455 Function evaluations: 806 Current VFE: 0.752995990176089 Energy of Supercell: -365.3269376277038 Unrelaxed Cell Volume: 35697.553747379105 Current Relaxed Cell Volume: 35688.32826122822 Current Relaxation Volume: 9.225486150884535 Current Cell: [[ 3.29237079e+01 0.00000000e+00 0.00000000e+00] [-6.03955647e-07 3.29237071e+01 0.00000000e+00] [ 2.24708625e-07 5.67078213e-07 3.29237075e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:35:26 -363.728277 0.001395 FIRE: 1 15:35:26 -363.728278 0.001385 FIRE: 2 15:35:26 -363.728280 0.001364 FIRE: 3 15:35:26 -363.728282 0.001332 FIRE: 4 15:35:26 -363.728284 0.001291 FIRE: 5 15:35:26 -363.728287 0.001241 FIRE: 6 15:35:26 -363.728291 0.001182 FIRE: 7 15:35:27 -363.728294 0.001115 FIRE: 8 15:35:27 -363.728298 0.001033 FIRE: 9 15:35:27 -363.728303 0.000934 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.752970 Iterations: 153 Function evaluations: 340 Current VFE: 0.7529703245227779 Energy of Supercell: -365.3269376277038 Unrelaxed Cell Volume: 35697.553747379105 Current Relaxed Cell Volume: 35688.305254226834 Current Relaxation Volume: 9.248493152270385 Current Cell: [[ 3.29237009e+01 0.00000000e+00 0.00000000e+00] [-6.22869292e-07 3.29236997e+01 0.00000000e+00] [ 2.21674125e-07 5.74153248e-07 3.29237007e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:35:53 -363.728303 0.000934 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.752970 Iterations: 123 Function evaluations: 293 Step Time Energy fmax FIRE: 0 15:36:13 -363.728303 0.000934 FIRE: 1 15:36:14 -363.728303 0.000929 FIRE: 2 15:36:14 -363.728304 0.000918 FIRE: 3 15:36:14 -363.728305 0.000902 FIRE: 4 15:36:14 -363.728306 0.000882 FIRE: 5 15:36:14 -363.728307 0.000856 FIRE: 6 15:36:14 -363.728309 0.000826 FIRE: 7 15:36:14 -363.728310 0.000792 FIRE: 8 15:36:14 -363.728313 0.000749 FIRE: 9 15:36:14 -363.728315 0.000698 FIRE: 10 15:36:14 -363.728318 0.000638 FIRE: 11 15:36:14 -363.728321 0.000567 FIRE: 12 15:36:14 -363.728324 0.000486 FIRE: 13 15:36:14 -363.728328 0.000430 FIRE: 14 15:36:14 -363.728332 0.000420 FIRE: 15 15:36:15 -363.728335 0.000391 FIRE: 16 15:36:15 -363.728339 0.000334 FIRE: 17 15:36:15 -363.728342 0.000241 FIRE: 18 15:36:15 -363.728344 0.000106 FIRE: 19 15:36:15 -363.728344 0.000073 FIRE: 20 15:36:15 -363.728344 0.000072 Optimization terminated successfully. Current function value: 0.752929 Iterations: 202 Function evaluations: 467 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.7529290693901203 Vacancy Formation Energy (unrelaxed): 0.8456642074715432 Unrelaxed Cell Volume: 35697.553747379105 Relaxed Cell Volume: 35688.305254226834 Relaxation Volume: 9.248493152270385 Relaxed Cell Vector: [32.92365478323565, -6.122485079908058e-07, 32.923654332293864, 2.279024071760383e-07, 5.819024100080387e-07, 32.92365433473521] Unrelaxed Cell Vector: [32.92654421925545, 0.0, 32.92654421925545, 0.0, 0.0, 32.92654421925545] Relaxed Cell: [[ 3.29236548e+01 0.00000000e+00 0.00000000e+00] [-6.12248508e-07 3.29236543e+01 0.00000000e+00] [ 2.27902407e-07 5.81902410e-07 3.29236543e+01]] Unrelaxed Cell: [[32.92654422 0. 0. ] [ 0. 32.92654422 0. ] [ 0. 0. 32.92654422]] Supercell Size: 7 Unrelaxed Cell: [[38.41430159 0. 0. ] [ 0. 38.41430159 0. ] [ 0. 0. 38.41430159]] Unrelaxed Cell Vector: [38.414301589131355, 0.0, 38.414301589131355, 0.0, 0.0, 38.414301589131355] Unrelaxed Cell Energy: -580.12564632548 Energy of Unrelaxed Cell With Vacancy: -580.12564632548 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:36:48 -578.434318 0.099000 FIRE: 1 15:36:48 -578.435489 0.097927 FIRE: 2 15:36:48 -578.437789 0.095794 FIRE: 3 15:36:48 -578.441138 0.092627 FIRE: 4 15:36:49 -578.445419 0.088469 FIRE: 5 15:36:49 -578.450487 0.083378 FIRE: 6 15:36:49 -578.456176 0.077433 FIRE: 7 15:36:49 -578.462308 0.070732 FIRE: 8 15:36:49 -578.469383 0.065050 FIRE: 9 15:36:49 -578.477280 0.059279 FIRE: 10 15:36:49 -578.485753 0.052349 FIRE: 11 15:36:49 -578.494427 0.044162 FIRE: 12 15:36:49 -578.502800 0.034685 FIRE: 13 15:36:49 -578.510284 0.024005 FIRE: 14 15:36:49 -578.516257 0.021825 FIRE: 15 15:36:49 -578.520128 0.017472 FIRE: 16 15:36:49 -578.521472 0.019506 FIRE: 17 15:36:49 -578.521591 0.019159 FIRE: 18 15:36:50 -578.521821 0.018471 FIRE: 19 15:36:50 -578.522150 0.017458 FIRE: 20 15:36:50 -578.522559 0.016140 FIRE: 21 15:36:50 -578.523025 0.014546 FIRE: 22 15:36:50 -578.523523 0.012713 FIRE: 23 15:36:50 -578.524026 0.010683 FIRE: 24 15:36:50 -578.524559 0.008273 FIRE: 25 15:36:50 -578.525087 0.005497 FIRE: 26 15:36:50 -578.525562 0.004172 FIRE: 27 15:36:50 -578.525936 0.003484 FIRE: 28 15:36:50 -578.526177 0.003802 FIRE: 29 15:36:50 -578.526294 0.005957 FIRE: 30 15:36:50 -578.526333 0.007296 FIRE: 31 15:36:50 -578.526348 0.007175 FIRE: 32 15:36:51 -578.526379 0.006935 FIRE: 33 15:36:51 -578.526423 0.006582 FIRE: 34 15:36:51 -578.526477 0.006120 FIRE: 35 15:36:51 -578.526538 0.005561 FIRE: 36 15:36:51 -578.526604 0.004916 FIRE: 37 15:36:51 -578.526671 0.004319 FIRE: 38 15:36:51 -578.526741 0.003755 FIRE: 39 15:36:51 -578.526810 0.003081 FIRE: 40 15:36:51 -578.526871 0.002299 FIRE: 41 15:36:51 -578.526919 0.001449 FIRE: 42 15:36:51 -578.526949 0.001743 FIRE: 43 15:36:51 -578.526965 0.001924 FIRE: 44 15:36:51 -578.526976 0.002510 FIRE: 45 15:36:52 -578.526990 0.002715 FIRE: 46 15:36:52 -578.527014 0.002506 FIRE: 47 15:36:52 -578.527046 0.001903 FIRE: 48 15:36:52 -578.527075 0.001505 FIRE: 49 15:36:52 -578.527083 0.000856 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.752838 Iterations: 476 Function evaluations: 832 Current VFE: 0.7528384567293642 Energy of Supercell: -580.12564632548 Unrelaxed Cell Volume: 56686.39321921775 Current Relaxed Cell Volume: 56676.88456368262 Current Relaxation Volume: 9.508655535129947 Current Cell: [[ 3.84121534e+01 0.00000000e+00 0.00000000e+00] [-1.73409730e-09 3.84121536e+01 0.00000000e+00] [-2.27389865e-07 -8.44170297e-07 3.84121538e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:37:52 -578.527144 0.000755 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.752838 Iterations: 111 Function evaluations: 281 Step Time Energy fmax FIRE: 0 15:38:11 -578.527144 0.000755 FIRE: 1 15:38:11 -578.527144 0.000752 FIRE: 2 15:38:11 -578.527145 0.000748 FIRE: 3 15:38:12 -578.527147 0.000741 FIRE: 4 15:38:12 -578.527149 0.000732 FIRE: 5 15:38:12 -578.527152 0.000720 FIRE: 6 15:38:12 -578.527155 0.000705 FIRE: 7 15:38:12 -578.527157 0.000687 FIRE: 8 15:38:12 -578.527161 0.000663 FIRE: 9 15:38:12 -578.527164 0.000632 FIRE: 10 15:38:12 -578.527168 0.000590 FIRE: 11 15:38:12 -578.527171 0.000534 FIRE: 12 15:38:12 -578.527173 0.000461 FIRE: 13 15:38:12 -578.527175 0.000444 FIRE: 14 15:38:12 -578.527176 0.000375 FIRE: 15 15:38:12 -578.527177 0.000350 FIRE: 16 15:38:12 -578.527177 0.000345 FIRE: 17 15:38:12 -578.527177 0.000336 FIRE: 18 15:38:13 -578.527177 0.000322 FIRE: 19 15:38:13 -578.527177 0.000304 FIRE: 20 15:38:13 -578.527178 0.000283 Optimization terminated successfully. Current function value: 0.752804 Iterations: 201 Function evaluations: 472 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.7528044238836173 Vacancy Formation Energy (unrelaxed): 0.8456642074716001 Unrelaxed Cell Volume: 56686.39321921775 Relaxed Cell Volume: 56676.88456368262 Relaxation Volume: 9.508655535129947 Relaxed Cell Vector: [38.41217170068775, -1.7199729111003673e-09, 38.41217220453616, -2.322359306500644e-07, -8.617312834383866e-07, 38.41217182237564] Unrelaxed Cell Vector: [38.414301589131355, 0.0, 38.414301589131355, 0.0, 0.0, 38.414301589131355] Relaxed Cell: [[ 3.84121717e+01 0.00000000e+00 0.00000000e+00] [-1.71997291e-09 3.84121722e+01 0.00000000e+00] [-2.32235931e-07 -8.61731283e-07 3.84121718e+01]] Unrelaxed Cell: [[38.41430159 0. 0. ] [ 0. 38.41430159 0. ] [ 0. 0. 38.41430159]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.8456642074716001, 0.8456642074715432, 0.8456642074716001] Formation Energy By Size: [0.7533276553085386, 0.7529290693901203, 0.7528044238836173] Relaxation Volume By Size: [9.201127365911816, 9.248493152270385, 9.508655535129947] [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: [0.84566421 0.84566421] Fitting Results: (array([8.45664207e-01, 1.68638291e-11]), 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: [0.75332766 0.75292907] Fitting Results: (array([0.75238156, 0.11826176]), 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: [9.20112737 9.24849315] Fitting Results: (array([ 9.31355605, -14.05358496]), 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: [0.84566421 0.84566421] Fitting Results: (array([ 8.45664207e-01, -3.32488011e-11]), 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: [0.75292907 0.75280442] Fitting Results: (array([0.75259243, 0.07271446]), 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: [9.24849315 9.50865554] Fitting Results: (array([ 9.95113644, -151.77094977]), 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: [0.84566421 0.84566421 0.84566421] Fitting Results: (array([8.45664207e-01, 2.35280511e-12]), array([2.08147567e-27]), 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: [0.75332766 0.75292907 0.75280442] Fitting Results: (array([0.75247609, 0.10504102]), array([1.72465393e-09]), 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: [9.20112737 9.24849315 9.50865554] Fitting Results: (array([ 9.59938179, -54.02797713]), array([0.01576718]), 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: [0.84566421 0.84566421 0.84566421] Fitting Results: (array([ 8.45664207e-01, -3.01526752e-10, 1.29544275e-09]), 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: [0.75332766 0.75292907 0.75280442] Fitting Results: (array([ 0.7528135 , -0.17156829, 1.17918932]), 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: [9.20112737 9.24849315 9.50865554] Fitting Results: (array([ 10.6195675 , -890.38726754, 3565.41125698]), 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: [0.84566421 0.84566421 0.84566421] Fitting Results: (array([ 8.45664207e-01, -1.55582019e-10, 3.03684995e-09]), 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: [0.75332766 0.75292907 0.75280442] Fitting Results: (array([ 0.75275284, -0.03872069, 2.7643221 ]), 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: [9.20112737 9.24849315 9.50865554] Fitting Results: (array([ 10.43615213, -488.70762081, 8358.23812853]), 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: [0.84566421 0.84566421 0.84566421] Fitting Results: (array([ 8.45664207e-01, -1.07412870e-10, 9.84112929e-09]), 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: [0.75332766 0.75292907 0.75280442] Fitting Results: (array([7.52713338e-01, 5.12574456e-03, 8.95798331e+00]), 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: [9.20112737 9.24849315 9.50865554] Fitting Results: (array([ 1.03167215e+01, -3.56133014e+02, 2.70854680e+04]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[0.8456642074714652, 0.8456642074716971], [0.8456642074715692], [0.8456642074719395], [0.845664207471873], [0.8456642074718299]] Formation Energy Fits By Size: [[0.7523815612604248, 0.7525924283764943], [0.7524760924765299], [0.7528134987401148], [0.7527528377328845], [0.7527133384201119]] Relaxation Volume Fits By Size: [[9.31355604562007, 9.951136438261175], [9.599381787463697], [10.61956749506232], [10.436152131258766], [10.316721525784738]] [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" 0.8456642074716971 "source-unit" "eV" "source-std-uncert-value" 3.403284574687859e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 5.487757369875908 "source-unit" "angstrom" } "host-b" { "source-value" 5.487757369875908 "source-unit" "angstrom" } "host-c" { "source-value" 5.487757369875908 "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" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.8456642074715408 "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" 5.487757369875908 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.487757369875908 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.487757369875908 "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" [ "Rb" ] } } { "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" 0.7525924283764943 "source-unit" "eV" "source-std-uncert-value" 0.000223674630347155 } "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" 5.487757369875908 "source-unit" "angstrom" } "host-b" { "source-value" 5.487757369875908 "source-unit" "angstrom" } "host-c" { "source-value" 5.487757369875908 "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" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.8456642074715408 "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" 5.487757369875908 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.487757369875908 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.487757369875908 "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" [ "Rb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 9.951136438261175 "source-unit" "angstrom^3" "source-std-uncert-value" 0.6733374159248129 } "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" 5.487757369875908 "source-unit" "angstrom" } "host-b" { "source-value" 5.487757369875908 "source-unit" "angstrom" } "host-c" { "source-value" 5.487757369875908 "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" [ "Rb" ] } } ]