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 Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Ag__MO_137719994600_001 [4.09774389863] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.39097559 0. 0. ] [ 0. 16.39097559 0. ] [ 0. 0. 16.39097559]] Unrelaxed Cell Vector: [16.39097559452, 0.0, 16.39097559452, 0.0, 0.0, 16.39097559452] Unrelaxed Cell Energy: -722.642946902 Energy of Unrelaxed Cell With Vacancy: -722.642946902 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:07:50 -716.997299 0.4249 FIRE: 1 22:07:50 -717.020482 0.3813 FIRE: 2 22:07:50 -717.057174 0.2991 FIRE: 3 22:07:50 -717.092735 0.1878 FIRE: 4 22:07:50 -717.114731 0.0736 FIRE: 5 22:07:50 -717.119741 0.0849 FIRE: 6 22:07:50 -717.120485 0.0826 FIRE: 7 22:07:50 -717.121877 0.0781 FIRE: 8 22:07:50 -717.123744 0.0715 FIRE: 9 22:07:50 -717.125859 0.0631 FIRE: 10 22:07:50 -717.127976 0.0532 FIRE: 11 22:07:50 -717.129870 0.0421 FIRE: 12 22:07:50 -717.131380 0.0305 FIRE: 13 22:07:50 -717.132533 0.0229 FIRE: 14 22:07:50 -717.133276 0.0357 FIRE: 15 22:07:50 -717.133749 0.0450 FIRE: 16 22:07:50 -717.134217 0.0489 FIRE: 17 22:07:50 -717.134893 0.0460 FIRE: 18 22:07:50 -717.135751 0.0351 FIRE: 19 22:07:50 -717.136420 0.0163 FIRE: 20 22:07:50 -717.136363 0.0115 FIRE: 21 22:07:50 -717.136402 0.0112 FIRE: 22 22:07:50 -717.136476 0.0106 FIRE: 23 22:07:50 -717.136577 0.0097 FIRE: 24 22:07:50 -717.136696 0.0089 FIRE: 25 22:07:50 -717.136821 0.0079 FIRE: 26 22:07:50 -717.136942 0.0072 FIRE: 27 22:07:50 -717.137051 0.0069 FIRE: 28 22:07:50 -717.137153 0.0063 FIRE: 29 22:07:50 -717.137240 0.0053 FIRE: 30 22:07:50 -717.137307 0.0044 FIRE: 31 22:07:50 -717.137351 0.0041 FIRE: 32 22:07:50 -717.137365 0.0031 FIRE: 33 22:07:50 -717.137366 0.0030 FIRE: 34 22:07:50 -717.137370 0.0029 FIRE: 35 22:07:50 -717.137374 0.0027 FIRE: 36 22:07:50 -717.137379 0.0025 FIRE: 37 22:07:50 -717.137385 0.0022 FIRE: 38 22:07:50 -717.137391 0.0019 FIRE: 39 22:07:50 -717.137396 0.0015 FIRE: 40 22:07:50 -717.137402 0.0011 FIRE: 41 22:07:50 -717.137406 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.682438 Iterations: 378 Function evaluations: 679 Current VFE: 2.68243826936 Energy of Supercell: -722.642946902 Unrelaxed Cell Volume: 4403.66639381 Current Relaxed Cell Volume: 4401.7027923 Current Relaxation Volume: 1.96360151867 Current Cell: [[ 1.63885390e+01 0.00000000e+00 0.00000000e+00] [-3.50307493e-07 1.63885388e+01 0.00000000e+00] [ 1.04989608e-07 -1.84451998e-07 1.63885391e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:08:10 -717.137685 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.682438 Iterations: 124 Function evaluations: 285 Step Time Energy fmax FIRE: 0 22:08:18 -717.137685 0.0010 FIRE: 1 22:08:18 -717.137686 0.0009 FIRE: 2 22:08:18 -717.137687 0.0008 FIRE: 3 22:08:18 -717.137689 0.0007 FIRE: 4 22:08:18 -717.137691 0.0005 FIRE: 5 22:08:18 -717.137693 0.0004 FIRE: 6 22:08:18 -717.137694 0.0003 FIRE: 7 22:08:18 -717.137694 0.0004 FIRE: 8 22:08:18 -717.137694 0.0004 FIRE: 9 22:08:18 -717.137694 0.0003 FIRE: 10 22:08:18 -717.137694 0.0003 FIRE: 11 22:08:18 -717.137694 0.0003 FIRE: 12 22:08:18 -717.137694 0.0003 FIRE: 13 22:08:18 -717.137694 0.0002 FIRE: 14 22:08:18 -717.137694 0.0002 FIRE: 15 22:08:18 -717.137694 0.0002 FIRE: 16 22:08:18 -717.137694 0.0001 FIRE: 17 22:08:18 -717.137694 0.0001 FIRE: 18 22:08:18 -717.137695 0.0001 FIRE: 19 22:08:18 -717.137695 0.0001 Optimization terminated successfully. Current function value: 2.682428 Iterations: 194 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 2.6824282839 Vacancy Formation Energy (unrelaxed): 2.82282401134 Unrelaxed Cell Volume: 4403.66639381 Relaxed Cell Volume: 4401.7027923 Relaxation Volume: 1.96360151867 Relaxed Cell Vector: [16.38853281582451, -3.599465637906781e-07, 16.388532474501197, 1.0808142964377763e-07, -1.8252980845459716e-07, 16.38853182494095] Unrelaxed Cell Vector: [16.39097559452, 0.0, 16.39097559452, 0.0, 0.0, 16.39097559452] Relaxed Cell: [[ 1.63885328e+01 0.00000000e+00 0.00000000e+00] [-3.59946564e-07 1.63885325e+01 0.00000000e+00] [ 1.08081430e-07 -1.82529808e-07 1.63885318e+01]] Unrelaxed Cell: [[16.39097559 0. 0. ] [ 0. 16.39097559 0. ] [ 0. 0. 16.39097559]] Supercell Size: 5 Unrelaxed Cell: [[20.48871949 0. 0. ] [ 0. 20.48871949 0. ] [ 0. 0. 20.48871949]] Unrelaxed Cell Vector: [20.48871949315, 0.0, 20.48871949315, 0.0, 0.0, 20.48871949315] Unrelaxed Cell Energy: -1411.41200567 Energy of Unrelaxed Cell With Vacancy: -1411.41200567 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:08:29 -1405.766358 0.4249 FIRE: 1 22:08:29 -1405.789541 0.3813 FIRE: 2 22:08:29 -1405.826231 0.2991 FIRE: 3 22:08:29 -1405.861789 0.1878 FIRE: 4 22:08:29 -1405.883775 0.0736 FIRE: 5 22:08:29 -1405.888778 0.0850 FIRE: 6 22:08:29 -1405.889523 0.0827 FIRE: 7 22:08:29 -1405.890919 0.0782 FIRE: 8 22:08:29 -1405.892794 0.0716 FIRE: 9 22:08:29 -1405.894918 0.0632 FIRE: 10 22:08:29 -1405.897046 0.0533 FIRE: 11 22:08:29 -1405.898954 0.0423 FIRE: 12 22:08:29 -1405.900478 0.0306 FIRE: 13 22:08:29 -1405.901641 0.0230 FIRE: 14 22:08:29 -1405.902385 0.0358 FIRE: 15 22:08:29 -1405.902842 0.0451 FIRE: 16 22:08:29 -1405.903280 0.0490 FIRE: 17 22:08:29 -1405.903929 0.0460 FIRE: 18 22:08:29 -1405.904802 0.0351 FIRE: 19 22:08:29 -1405.905594 0.0164 FIRE: 20 22:08:29 -1405.905825 0.0124 FIRE: 21 22:08:29 -1405.905872 0.0121 FIRE: 22 22:08:29 -1405.905960 0.0114 FIRE: 23 22:08:29 -1405.906080 0.0106 FIRE: 24 22:08:29 -1405.906220 0.0094 FIRE: 25 22:08:29 -1405.906367 0.0081 FIRE: 26 22:08:29 -1405.906508 0.0071 FIRE: 27 22:08:29 -1405.906635 0.0065 FIRE: 28 22:08:29 -1405.906751 0.0055 FIRE: 29 22:08:29 -1405.906849 0.0046 FIRE: 30 22:08:29 -1405.906925 0.0037 FIRE: 31 22:08:29 -1405.906976 0.0034 FIRE: 32 22:08:30 -1405.906998 0.0028 FIRE: 33 22:08:30 -1405.907001 0.0028 FIRE: 34 22:08:30 -1405.907005 0.0027 FIRE: 35 22:08:30 -1405.907012 0.0025 FIRE: 36 22:08:30 -1405.907021 0.0024 FIRE: 37 22:08:30 -1405.907030 0.0023 FIRE: 38 22:08:30 -1405.907039 0.0022 FIRE: 39 22:08:30 -1405.907048 0.0021 FIRE: 40 22:08:30 -1405.907058 0.0019 FIRE: 41 22:08:30 -1405.907066 0.0016 FIRE: 42 22:08:30 -1405.907073 0.0013 FIRE: 43 22:08:30 -1405.907079 0.0012 FIRE: 44 22:08:30 -1405.907083 0.0014 FIRE: 45 22:08:30 -1405.907088 0.0015 FIRE: 46 22:08:30 -1405.907092 0.0014 FIRE: 47 22:08:30 -1405.907098 0.0013 FIRE: 48 22:08:30 -1405.907104 0.0011 FIRE: 49 22:08:30 -1405.907110 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.681928 Iterations: 420 Function evaluations: 750 Current VFE: 2.68192753139 Energy of Supercell: -1411.41200567 Unrelaxed Cell Volume: 8600.91092542 Current Relaxed Cell Volume: 8598.93891765 Current Relaxation Volume: 1.97200776787 Current Cell: [[ 2.04871536e+01 0.00000000e+00 0.00000000e+00] [-1.77596944e-06 2.04871530e+01 0.00000000e+00] [ 1.66371350e-07 2.70322070e-07 2.04871539e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:09:03 -1405.907254 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.681928 Iterations: 135 Function evaluations: 311 Step Time Energy fmax FIRE: 0 22:09:17 -1405.907254 0.0009 FIRE: 1 22:09:17 -1405.907255 0.0008 FIRE: 2 22:09:17 -1405.907257 0.0007 FIRE: 3 22:09:17 -1405.907259 0.0005 FIRE: 4 22:09:17 -1405.907261 0.0005 FIRE: 5 22:09:17 -1405.907262 0.0005 FIRE: 6 22:09:17 -1405.907263 0.0004 FIRE: 7 22:09:17 -1405.907263 0.0005 FIRE: 8 22:09:17 -1405.907263 0.0005 FIRE: 9 22:09:17 -1405.907263 0.0005 FIRE: 10 22:09:17 -1405.907264 0.0004 FIRE: 11 22:09:17 -1405.907264 0.0004 FIRE: 12 22:09:17 -1405.907264 0.0004 FIRE: 13 22:09:17 -1405.907264 0.0003 FIRE: 14 22:09:17 -1405.907264 0.0002 FIRE: 15 22:09:17 -1405.907264 0.0002 FIRE: 16 22:09:17 -1405.907264 0.0002 FIRE: 17 22:09:17 -1405.907265 0.0002 FIRE: 18 22:09:17 -1405.907265 0.0002 FIRE: 19 22:09:17 -1405.907265 0.0002 Optimization terminated successfully. Current function value: 2.681917 Iterations: 162 Function evaluations: 405 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 2.68191666451 Vacancy Formation Energy (unrelaxed): 2.82282401134 Unrelaxed Cell Volume: 8600.91092542 Relaxed Cell Volume: 8598.93891765 Relaxation Volume: 1.97200776787 Relaxed Cell Vector: [20.487153519341447, -1.7826842771583028e-06, 20.487153329069184, 1.7169585619411357e-07, 2.72220716075714e-07, 20.487153636986235] Unrelaxed Cell Vector: [20.48871949315, 0.0, 20.48871949315, 0.0, 0.0, 20.48871949315] Relaxed Cell: [[ 2.04871535e+01 0.00000000e+00 0.00000000e+00] [-1.78268428e-06 2.04871533e+01 0.00000000e+00] [ 1.71695856e-07 2.72220716e-07 2.04871536e+01]] Unrelaxed Cell: [[20.48871949 0. 0. ] [ 0. 20.48871949 0. ] [ 0. 0. 20.48871949]] Supercell Size: 6 Unrelaxed Cell: [[24.58646339 0. 0. ] [ 0. 24.58646339 0. ] [ 0. 0. 24.58646339]] Unrelaxed Cell Vector: [24.58646339178, 0.0, 24.58646339178, 0.0, 0.0, 24.58646339178] Unrelaxed Cell Energy: -2438.9199458 Energy of Unrelaxed Cell With Vacancy: -2438.9199458 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:09:37 -2433.274298 0.4249 FIRE: 1 22:09:37 -2433.297481 0.3813 FIRE: 2 22:09:37 -2433.334172 0.2991 FIRE: 3 22:09:37 -2433.369730 0.1878 FIRE: 4 22:09:37 -2433.391715 0.0736 FIRE: 5 22:09:37 -2433.396717 0.0850 FIRE: 6 22:09:37 -2433.397462 0.0827 FIRE: 7 22:09:37 -2433.398859 0.0782 FIRE: 8 22:09:37 -2433.400732 0.0716 FIRE: 9 22:09:37 -2433.402856 0.0632 FIRE: 10 22:09:37 -2433.404983 0.0533 FIRE: 11 22:09:37 -2433.406890 0.0423 FIRE: 12 22:09:37 -2433.408413 0.0306 FIRE: 13 22:09:37 -2433.409576 0.0230 FIRE: 14 22:09:38 -2433.410320 0.0358 FIRE: 15 22:09:38 -2433.410782 0.0451 FIRE: 16 22:09:38 -2433.411227 0.0490 FIRE: 17 22:09:38 -2433.411885 0.0460 FIRE: 18 22:09:38 -2433.412764 0.0351 FIRE: 19 22:09:38 -2433.413549 0.0164 FIRE: 20 22:09:38 -2433.413746 0.0122 FIRE: 21 22:09:38 -2433.413791 0.0119 FIRE: 22 22:09:38 -2433.413877 0.0113 FIRE: 23 22:09:38 -2433.413995 0.0104 FIRE: 24 22:09:38 -2433.414134 0.0092 FIRE: 25 22:09:38 -2433.414281 0.0079 FIRE: 26 22:09:38 -2433.414425 0.0071 FIRE: 27 22:09:38 -2433.414557 0.0065 FIRE: 28 22:09:38 -2433.414684 0.0056 FIRE: 29 22:09:38 -2433.414798 0.0043 FIRE: 30 22:09:38 -2433.414894 0.0032 FIRE: 31 22:09:38 -2433.414970 0.0033 FIRE: 32 22:09:38 -2433.415019 0.0029 FIRE: 33 22:09:38 -2433.415035 0.0047 FIRE: 34 22:09:38 -2433.415038 0.0046 FIRE: 35 22:09:39 -2433.415045 0.0045 FIRE: 36 22:09:39 -2433.415054 0.0043 FIRE: 37 22:09:39 -2433.415065 0.0040 FIRE: 38 22:09:39 -2433.415078 0.0037 FIRE: 39 22:09:39 -2433.415091 0.0033 FIRE: 40 22:09:39 -2433.415105 0.0029 FIRE: 41 22:09:39 -2433.415120 0.0025 FIRE: 42 22:09:39 -2433.415134 0.0019 FIRE: 43 22:09:39 -2433.415148 0.0019 FIRE: 44 22:09:39 -2433.415161 0.0018 FIRE: 45 22:09:39 -2433.415171 0.0016 FIRE: 46 22:09:39 -2433.415180 0.0014 FIRE: 47 22:09:39 -2433.415189 0.0015 FIRE: 48 22:09:39 -2433.415198 0.0014 FIRE: 49 22:09:39 -2433.415208 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.681819 Iterations: 345 Function evaluations: 620 Current VFE: 2.68181910086 Energy of Supercell: -2438.9199458 Unrelaxed Cell Volume: 14862.3740791 Current Relaxed Cell Volume: 14860.396794 Current Relaxation Volume: 1.97728508033 Current Cell: [[ 2.45853734e+01 0.00000000e+00 0.00000000e+00] [ 6.21551494e-07 2.45853738e+01 0.00000000e+00] [-1.30258742e-07 9.07540220e-07 2.45853718e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:10:33 -2433.415303 0.0016 FIRE: 1 22:10:33 -2433.415304 0.0015 FIRE: 2 22:10:33 -2433.415307 0.0012 FIRE: 3 22:10:33 -2433.415311 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.681811 Iterations: 133 Function evaluations: 323 Current VFE: 2.68181109117 Energy of Supercell: -2438.9199458 Unrelaxed Cell Volume: 14862.3740791 Current Relaxed Cell Volume: 14860.3986987 Current Relaxation Volume: 1.97538039851 Current Cell: [[ 2.45853765e+01 0.00000000e+00 0.00000000e+00] [ 6.29320867e-07 2.45853718e+01 0.00000000e+00] [-1.31886972e-07 9.18884444e-07 2.45853739e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:10:57 -2433.415311 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.681811 Iterations: 113 Function evaluations: 284 Step Time Energy fmax FIRE: 0 22:11:18 -2433.415311 0.0009 FIRE: 1 22:11:19 -2433.415311 0.0009 FIRE: 2 22:11:19 -2433.415313 0.0007 FIRE: 3 22:11:19 -2433.415315 0.0006 FIRE: 4 22:11:19 -2433.415317 0.0005 FIRE: 5 22:11:19 -2433.415318 0.0004 FIRE: 6 22:11:19 -2433.415320 0.0003 FIRE: 7 22:11:19 -2433.415321 0.0003 FIRE: 8 22:11:19 -2433.415321 0.0004 FIRE: 9 22:11:19 -2433.415322 0.0005 FIRE: 10 22:11:19 -2433.415323 0.0005 FIRE: 11 22:11:19 -2433.415324 0.0004 FIRE: 12 22:11:19 -2433.415325 0.0003 FIRE: 13 22:11:19 -2433.415326 0.0001 FIRE: 14 22:11:19 -2433.415325 0.0002 FIRE: 15 22:11:19 -2433.415325 0.0002 FIRE: 16 22:11:19 -2433.415325 0.0002 FIRE: 17 22:11:19 -2433.415326 0.0002 FIRE: 18 22:11:19 -2433.415326 0.0001 FIRE: 19 22:11:19 -2433.415326 0.0001 Optimization terminated successfully. Current function value: 2.681796 Iterations: 180 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 2.68179607823 Vacancy Formation Energy (unrelaxed): 2.82282401133 Unrelaxed Cell Volume: 14862.3740791 Relaxed Cell Volume: 14860.3986987 Relaxation Volume: 1.97538039851 Relaxed Cell Vector: [24.585373793026527, 6.342517884033799e-07, 24.585374319188073, -1.3511174745773238e-07, 9.45093756379085e-07, 24.58537447748849] Unrelaxed Cell Vector: [24.58646339178, 0.0, 24.58646339178, 0.0, 0.0, 24.58646339178] Relaxed Cell: [[ 2.45853738e+01 0.00000000e+00 0.00000000e+00] [ 6.34251788e-07 2.45853743e+01 0.00000000e+00] [-1.35111747e-07 9.45093756e-07 2.45853745e+01]] Unrelaxed Cell: [[24.58646339 0. 0. ] [ 0. 24.58646339 0. ] [ 0. 0. 24.58646339]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [2.8228240113378433, 2.822824011342618, 2.8228240113289758] Formation Energy By Size: [2.682428283897707, 2.6819166645141195, 2.681796078225034] Relaxation Volume By Size: [1.9636015186679288, 1.9720077678684902, 1.9753803985058767] [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: [2.82282401 2.82282401] Fitting Results: (array([ 2.82282401e+00, -6.26307322e-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: [2.68242828 2.68191666] Fitting Results: (array([2.68137988, 0.06709762]), 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: [1.96360152 1.97200777] Fitting Results: (array([ 1.98082744, -1.10245891]), 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: [2.82282401 2.82282401] Fitting Results: (array([2.82282401e+00, 4.04769146e-09]), 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: [2.68191666 2.68179608] Fitting Results: (array([2.68163044, 0.03577835]), 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: [1.97200777 1.9753804 ] Fitting Results: (array([ 1.98001313, -1.00067063]), 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: [2.82282401 2.82282401 2.82282401] Fitting Results: (array([2.82282401e+00, 5.62336711e-10]), array([7.57792483e-23]), 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: [2.68242828 2.68191666 2.68179608] Fitting Results: (array([2.68149008, 0.0591332 ]), array([3.40247954e-09]), 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: [1.96360152 1.97200777 1.9753804 ] Fitting Results: (array([ 1.9804693 , -1.07657436]), array([3.59391425e-08]), 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: [2.82282401 2.82282401 2.82282401] Fitting Results: (array([ 2.82282401e+00, 2.43191850e-08, -8.24754315e-08]), 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: [2.68242828 2.68191666 2.68179608] Fitting Results: (array([ 2.68183287, -0.10005521, 0.55264623]), 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: [1.96360152 1.97200777 1.9753804 ] Fitting Results: (array([ 1.97935522, -0.55920878, -1.79611155]), 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: [2.82282401 2.82282401 2.82282401] Fitting Results: (array([ 2.82282401e+00, 1.31013298e-08, -1.59425519e-07]), 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: [2.68242828 2.68191666 2.68179608] Fitting Results: (array([ 2.68177392, -0.02488731, 1.06826858]), 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: [1.96360152 1.97200777 1.9753804 ] Fitting Results: (array([ 1.97954682, -0.80350601, -3.47189474]), 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: [2.82282401 2.82282401 2.82282401] Fitting Results: (array([ 2.82282401e+00, 9.41645971e-09, -4.25088363e-07]), 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: [2.68242828 2.68191666 2.68179608] Fitting Results: (array([ 2.68173593e+00, -1.95958290e-04, 2.84840560e+00]), 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: [1.96360152 1.97200777 1.9753804 ] Fitting Results: (array([ 1.97967027, -0.88375339, -9.25737646]), 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([2.8228240113476266, 2.822824011310237]) list([2.8228240113311824]) list([2.8228240112800265]) list([2.8228240112888248]) list([2.8228240112944913])] Formation Energy Fits By Size: [list([2.681379883521502, 2.681630437718048]) list([2.6814900800169963]) list([2.681832872234463]) list([2.6817739170147266]) list([2.681735934221856])] Relaxation Volume Fits By Size: [list([1.980827439160881, 1.9800131328978916]) list([1.980469298296839]) list([1.9793552165794481]) list([1.9795468222493173]) list([1.9796702671029474])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 2.822824011310237 "source-unit" "eV" "source-std-uncert-value" 1.5012941275957402e-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" 4.09774389863 "source-unit" "angstrom" } "host-b" { "source-value" 4.09774389863 "source-unit" "angstrom" } "host-c" { "source-value" 4.09774389863 "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" 2.822824011336062 "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" 4.09774389863 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.09774389863 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.09774389863 "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" 2.681630437718048 "source-unit" "eV" "source-std-uncert-value" 0.00020299044766144205 } "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" 4.09774389863 "source-unit" "angstrom" } "host-b" { "source-value" 4.09774389863 "source-unit" "angstrom" } "host-c" { "source-value" 4.09774389863 "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" 2.822824011336062 "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" 4.09774389863 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.09774389863 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.09774389863 "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" 1.9800131328978916 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0006974218309390648 } "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" 4.09774389863 "source-unit" "angstrom" } "host-b" { "source-value" 4.09774389863 "source-unit" "angstrom" } "host-c" { "source-value" 4.09774389863 "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" ] } } ]