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: Al fcc Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Al__MO_411898953661_001 [4.06121344119] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.24485376 0. 0. ] [ 0. 16.24485376 0. ] [ 0. 0. 16.24485376]] Unrelaxed Cell Vector: [16.24485376476, 0.0, 16.24485376476, 0.0, 0.0, 16.24485376476] Unrelaxed Cell Energy: -691.306490454 Energy of Unrelaxed Cell With Vacancy: -691.306490454 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:14:46 -685.905658 0.5487 FIRE: 1 22:14:46 -685.942879 0.5024 FIRE: 2 22:14:46 -686.004443 0.4139 FIRE: 3 22:14:46 -686.069744 0.2913 FIRE: 4 22:14:46 -686.118704 0.1466 FIRE: 5 22:14:46 -686.140431 0.1057 FIRE: 6 22:14:46 -686.139259 0.1274 FIRE: 7 22:14:46 -686.140750 0.1231 FIRE: 8 22:14:46 -686.143571 0.1147 FIRE: 9 22:14:46 -686.147415 0.1024 FIRE: 10 22:14:46 -686.151873 0.0865 FIRE: 11 22:14:46 -686.156481 0.0723 FIRE: 12 22:14:46 -686.160779 0.0595 FIRE: 13 22:14:46 -686.164379 0.0458 FIRE: 14 22:14:46 -686.167240 0.0301 FIRE: 15 22:14:46 -686.168971 0.0284 FIRE: 16 22:14:46 -686.169577 0.0525 FIRE: 17 22:14:46 -686.169655 0.0520 FIRE: 18 22:14:46 -686.169807 0.0509 FIRE: 19 22:14:46 -686.170027 0.0492 FIRE: 20 22:14:46 -686.170307 0.0470 FIRE: 21 22:14:46 -686.170635 0.0444 FIRE: 22 22:14:46 -686.170998 0.0413 FIRE: 23 22:14:46 -686.171384 0.0378 FIRE: 24 22:14:46 -686.171822 0.0336 FIRE: 25 22:14:46 -686.172300 0.0285 FIRE: 26 22:14:46 -686.172799 0.0227 FIRE: 27 22:14:46 -686.173298 0.0161 FIRE: 28 22:14:46 -686.173778 0.0155 FIRE: 29 22:14:46 -686.174236 0.0173 FIRE: 30 22:14:46 -686.174688 0.0182 FIRE: 31 22:14:46 -686.175167 0.0183 FIRE: 32 22:14:46 -686.175697 0.0167 FIRE: 33 22:14:46 -686.176252 0.0130 FIRE: 34 22:14:46 -686.176728 0.0076 FIRE: 35 22:14:46 -686.176956 0.0049 FIRE: 36 22:14:46 -686.176862 0.0092 FIRE: 37 22:14:46 -686.176875 0.0089 FIRE: 38 22:14:46 -686.176901 0.0084 FIRE: 39 22:14:46 -686.176935 0.0075 FIRE: 40 22:14:46 -686.176973 0.0065 FIRE: 41 22:14:46 -686.177010 0.0052 FIRE: 42 22:14:46 -686.177041 0.0039 FIRE: 43 22:14:46 -686.177065 0.0025 FIRE: 44 22:14:46 -686.177084 0.0031 FIRE: 45 22:14:46 -686.177097 0.0040 FIRE: 46 22:14:46 -686.177108 0.0045 FIRE: 47 22:14:46 -686.177122 0.0042 FIRE: 48 22:14:46 -686.177138 0.0032 FIRE: 49 22:14:46 -686.177152 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.428370 Iterations: 531 Function evaluations: 915 Current VFE: 2.42837021836 Energy of Supercell: -691.306490454 Unrelaxed Cell Volume: 4286.94013272 Current Relaxed Cell Volume: 4283.76874036 Current Relaxation Volume: 3.17139235538 Current Cell: [[ 1.62408478e+01 0.00000000e+00 0.00000000e+00] [ 5.82526013e-09 1.62408464e+01 0.00000000e+00] [-7.27071699e-08 -1.18891963e-07 1.62408465e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:15:07 -686.177704 0.0017 FIRE: 1 22:15:07 -686.177706 0.0016 FIRE: 2 22:15:07 -686.177708 0.0014 FIRE: 3 22:15:07 -686.177711 0.0012 FIRE: 4 22:15:07 -686.177714 0.0011 FIRE: 5 22:15:07 -686.177717 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.428358 Iterations: 134 Function evaluations: 318 Current VFE: 2.42835776652 Energy of Supercell: -691.306490454 Unrelaxed Cell Volume: 4286.94013272 Current Relaxed Cell Volume: 4283.76306251 Current Relaxation Volume: 3.17707020326 Current Cell: [[ 1.62408391e+01 0.00000000e+00 0.00000000e+00] [ 5.93417968e-09 1.62408403e+01 0.00000000e+00] [-7.44158803e-08 -1.22431418e-07 1.62408398e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:15:15 -686.177717 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.428358 Iterations: 117 Function evaluations: 288 Step Time Energy fmax FIRE: 0 22:15:22 -686.177717 0.0009 FIRE: 1 22:15:22 -686.177717 0.0008 FIRE: 2 22:15:22 -686.177717 0.0007 FIRE: 3 22:15:22 -686.177718 0.0006 FIRE: 4 22:15:22 -686.177719 0.0005 FIRE: 5 22:15:22 -686.177719 0.0003 FIRE: 6 22:15:22 -686.177720 0.0002 FIRE: 7 22:15:22 -686.177720 0.0002 FIRE: 8 22:15:22 -686.177720 0.0002 FIRE: 9 22:15:22 -686.177720 0.0002 FIRE: 10 22:15:22 -686.177720 0.0002 FIRE: 11 22:15:22 -686.177720 0.0002 FIRE: 12 22:15:22 -686.177720 0.0002 FIRE: 13 22:15:22 -686.177720 0.0001 FIRE: 14 22:15:22 -686.177720 0.0001 FIRE: 15 22:15:22 -686.177720 0.0001 FIRE: 16 22:15:22 -686.177720 0.0001 FIRE: 17 22:15:22 -686.177720 0.0001 FIRE: 18 22:15:22 -686.177720 0.0001 FIRE: 19 22:15:22 -686.177720 0.0001 Optimization terminated successfully. Current function value: 2.428354 Iterations: 177 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 2.42835428647 Vacancy Formation Energy (unrelaxed): 2.70041597833 Unrelaxed Cell Volume: 4286.94013272 Relaxed Cell Volume: 4283.76306251 Relaxation Volume: 3.17707020326 Relaxed Cell Vector: [16.24083416501125, 5.781447917139621e-09, 16.240833204195575, -7.588234806231643e-08, -1.260789580042869e-07, 16.240834574846232] Unrelaxed Cell Vector: [16.24485376476, 0.0, 16.24485376476, 0.0, 0.0, 16.24485376476] Relaxed Cell: [[ 1.62408342e+01 0.00000000e+00 0.00000000e+00] [ 5.78144792e-09 1.62408332e+01 0.00000000e+00] [-7.58823481e-08 -1.26078958e-07 1.62408346e+01]] Unrelaxed Cell: [[16.24485376 0. 0. ] [ 0. 16.24485376 0. ] [ 0. 0. 16.24485376]] Supercell Size: 5 Unrelaxed Cell: [[20.30606721 0. 0. ] [ 0. 20.30606721 0. ] [ 0. 0. 20.30606721]] Unrelaxed Cell Vector: [20.306067205949997, 0.0, 20.306067205949997, 0.0, 0.0, 20.306067205949997] Unrelaxed Cell Energy: -1350.20798917 Energy of Unrelaxed Cell With Vacancy: -1350.20798917 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:15:33 -1344.807157 0.5487 FIRE: 1 22:15:33 -1344.844378 0.5024 FIRE: 2 22:15:34 -1344.905939 0.4139 FIRE: 3 22:15:34 -1344.971235 0.2913 FIRE: 4 22:15:34 -1345.020188 0.1466 FIRE: 5 22:15:34 -1345.041926 0.1058 FIRE: 6 22:15:34 -1345.040827 0.1274 FIRE: 7 22:15:34 -1345.042327 0.1231 FIRE: 8 22:15:34 -1345.045164 0.1146 FIRE: 9 22:15:34 -1345.049031 0.1023 FIRE: 10 22:15:34 -1345.053516 0.0864 FIRE: 11 22:15:34 -1345.058151 0.0724 FIRE: 12 22:15:34 -1345.062473 0.0597 FIRE: 13 22:15:34 -1345.066088 0.0458 FIRE: 14 22:15:34 -1345.068947 0.0300 FIRE: 15 22:15:34 -1345.070645 0.0286 FIRE: 16 22:15:34 -1345.071179 0.0527 FIRE: 17 22:15:34 -1345.071255 0.0522 FIRE: 18 22:15:34 -1345.071404 0.0511 FIRE: 19 22:15:34 -1345.071621 0.0494 FIRE: 20 22:15:34 -1345.071896 0.0472 FIRE: 21 22:15:34 -1345.072219 0.0446 FIRE: 22 22:15:34 -1345.072577 0.0414 FIRE: 23 22:15:34 -1345.072960 0.0379 FIRE: 24 22:15:34 -1345.073394 0.0337 FIRE: 25 22:15:34 -1345.073871 0.0286 FIRE: 26 22:15:34 -1345.074374 0.0227 FIRE: 27 22:15:34 -1345.074883 0.0161 FIRE: 28 22:15:34 -1345.075383 0.0149 FIRE: 29 22:15:34 -1345.075872 0.0168 FIRE: 30 22:15:34 -1345.076372 0.0178 FIRE: 31 22:15:34 -1345.076915 0.0179 FIRE: 32 22:15:34 -1345.077531 0.0165 FIRE: 33 22:15:35 -1345.078200 0.0129 FIRE: 34 22:15:35 -1345.078830 0.0083 FIRE: 35 22:15:35 -1345.079268 0.0056 FIRE: 36 22:15:35 -1345.079423 0.0072 FIRE: 37 22:15:35 -1345.079438 0.0070 FIRE: 38 22:15:35 -1345.079465 0.0065 FIRE: 39 22:15:35 -1345.079501 0.0057 FIRE: 40 22:15:35 -1345.079543 0.0048 FIRE: 41 22:15:35 -1345.079585 0.0037 FIRE: 42 22:15:35 -1345.079624 0.0031 FIRE: 43 22:15:35 -1345.079658 0.0031 FIRE: 44 22:15:35 -1345.079690 0.0031 FIRE: 45 22:15:35 -1345.079720 0.0032 FIRE: 46 22:15:35 -1345.079753 0.0036 FIRE: 47 22:15:35 -1345.079789 0.0034 FIRE: 48 22:15:35 -1345.079830 0.0031 FIRE: 49 22:15:35 -1345.079868 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.427399 Iterations: 304 Function evaluations: 583 Current VFE: 2.42739916691 Energy of Supercell: -1350.20798917 Unrelaxed Cell Volume: 8372.92994671 Current Relaxed Cell Volume: 8369.76117561 Current Relaxation Volume: 3.16877110109 Current Cell: [[2.03035060e+01 0.00000000e+00 0.00000000e+00] [1.75677934e-05 2.03035055e+01 0.00000000e+00] [8.59331861e-06 9.83058400e-06 2.03035042e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:02 -1345.080174 0.0020 FIRE: 1 22:16:02 -1345.080176 0.0019 FIRE: 2 22:16:02 -1345.080181 0.0017 FIRE: 3 22:16:02 -1345.080186 0.0014 FIRE: 4 22:16:02 -1345.080193 0.0013 FIRE: 5 22:16:02 -1345.080199 0.0012 FIRE: 6 22:16:02 -1345.080206 0.0010 FIRE: 7 22:16:02 -1345.080212 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.427361 Iterations: 167 Function evaluations: 366 Current VFE: 2.42736086537 Energy of Supercell: -1350.20798917 Unrelaxed Cell Volume: 8372.92994671 Current Relaxed Cell Volume: 8369.75038699 Current Relaxation Volume: 3.17955972179 Current Cell: [[2.03034967e+01 0.00000000e+00 0.00000000e+00] [1.68054540e-05 2.03034964e+01 0.00000000e+00] [8.85164497e-06 1.00480147e-05 2.03034964e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:22 -1345.080212 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.427361 Iterations: 176 Function evaluations: 373 Step Time Energy fmax FIRE: 0 22:16:42 -1345.080212 0.0008 FIRE: 1 22:16:42 -1345.080213 0.0007 FIRE: 2 22:16:42 -1345.080214 0.0006 FIRE: 3 22:16:42 -1345.080216 0.0006 FIRE: 4 22:16:42 -1345.080218 0.0006 FIRE: 5 22:16:42 -1345.080221 0.0006 FIRE: 6 22:16:42 -1345.080223 0.0006 FIRE: 7 22:16:42 -1345.080226 0.0005 FIRE: 8 22:16:42 -1345.080229 0.0004 FIRE: 9 22:16:42 -1345.080233 0.0003 FIRE: 10 22:16:42 -1345.080236 0.0003 FIRE: 11 22:16:42 -1345.080238 0.0003 FIRE: 12 22:16:42 -1345.080240 0.0002 FIRE: 13 22:16:42 -1345.080240 0.0002 FIRE: 14 22:16:42 -1345.080240 0.0002 FIRE: 15 22:16:42 -1345.080240 0.0001 FIRE: 16 22:16:42 -1345.080240 0.0001 FIRE: 17 22:16:42 -1345.080240 0.0001 FIRE: 18 22:16:42 -1345.080240 0.0001 FIRE: 19 22:16:42 -1345.080240 0.0001 Optimization terminated successfully. Current function value: 2.427333 Iterations: 188 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 2.4273327853 Vacancy Formation Energy (unrelaxed): 2.70041597832 Unrelaxed Cell Volume: 8372.92994671 Relaxed Cell Volume: 8369.75038699 Relaxation Volume: 3.17955972179 Relaxed Cell Vector: [20.303489347845137, 1.6232259913769475e-05, 20.30348890281168, 9.168013408232462e-06, 1.0222554790413213e-05, 20.303489143003365] Unrelaxed Cell Vector: [20.306067205949997, 0.0, 20.306067205949997, 0.0, 0.0, 20.306067205949997] Relaxed Cell: [[2.03034893e+01 0.00000000e+00 0.00000000e+00] [1.62322599e-05 2.03034889e+01 0.00000000e+00] [9.16801341e-06 1.02225548e-05 2.03034891e+01]] Unrelaxed Cell: [[20.30606721 0. 0. ] [ 0. 20.30606721 0. ] [ 0. 0. 20.30606721]] Supercell Size: 6 Unrelaxed Cell: [[24.36728065 0. 0. ] [ 0. 24.36728065 0. ] [ 0. 0. 24.36728065]] Unrelaxed Cell Vector: [24.36728064714, 0.0, 24.36728064714, 0.0, 0.0, 24.36728064714] Unrelaxed Cell Energy: -2333.15940528 Energy of Unrelaxed Cell With Vacancy: -2333.15940528 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:03 -2327.758573 0.5487 FIRE: 1 22:17:03 -2327.795794 0.5024 FIRE: 2 22:17:03 -2327.857355 0.4139 FIRE: 3 22:17:03 -2327.922651 0.2913 FIRE: 4 22:17:03 -2327.971604 0.1466 FIRE: 5 22:17:03 -2327.993339 0.1058 FIRE: 6 22:17:03 -2327.992234 0.1274 FIRE: 7 22:17:03 -2327.993734 0.1231 FIRE: 8 22:17:03 -2327.996570 0.1146 FIRE: 9 22:17:03 -2328.000436 0.1023 FIRE: 10 22:17:03 -2328.004919 0.0864 FIRE: 11 22:17:04 -2328.009554 0.0724 FIRE: 12 22:17:04 -2328.013876 0.0597 FIRE: 13 22:17:04 -2328.017492 0.0458 FIRE: 14 22:17:04 -2328.020356 0.0300 FIRE: 15 22:17:04 -2328.022065 0.0286 FIRE: 16 22:17:04 -2328.022617 0.0527 FIRE: 17 22:17:04 -2328.022693 0.0522 FIRE: 18 22:17:04 -2328.022843 0.0511 FIRE: 19 22:17:04 -2328.023061 0.0494 FIRE: 20 22:17:04 -2328.023337 0.0472 FIRE: 21 22:17:04 -2328.023661 0.0446 FIRE: 22 22:17:04 -2328.024022 0.0414 FIRE: 23 22:17:04 -2328.024405 0.0379 FIRE: 24 22:17:04 -2328.024841 0.0337 FIRE: 25 22:17:04 -2328.025319 0.0286 FIRE: 26 22:17:04 -2328.025822 0.0227 FIRE: 27 22:17:04 -2328.026330 0.0161 FIRE: 28 22:17:04 -2328.026828 0.0150 FIRE: 29 22:17:04 -2328.027313 0.0169 FIRE: 30 22:17:04 -2328.027806 0.0179 FIRE: 31 22:17:04 -2328.028342 0.0179 FIRE: 32 22:17:04 -2328.028950 0.0165 FIRE: 33 22:17:04 -2328.029616 0.0129 FIRE: 34 22:17:04 -2328.030248 0.0083 FIRE: 35 22:17:05 -2328.030697 0.0051 FIRE: 36 22:17:05 -2328.030877 0.0075 FIRE: 37 22:17:05 -2328.030893 0.0072 FIRE: 38 22:17:05 -2328.030923 0.0067 FIRE: 39 22:17:05 -2328.030965 0.0059 FIRE: 40 22:17:05 -2328.031012 0.0050 FIRE: 41 22:17:05 -2328.031062 0.0039 FIRE: 42 22:17:05 -2328.031111 0.0031 FIRE: 43 22:17:05 -2328.031156 0.0032 FIRE: 44 22:17:05 -2328.031202 0.0033 FIRE: 45 22:17:05 -2328.031249 0.0033 FIRE: 46 22:17:05 -2328.031301 0.0037 FIRE: 47 22:17:05 -2328.031362 0.0034 FIRE: 48 22:17:05 -2328.031430 0.0032 FIRE: 49 22:17:05 -2328.031498 0.0023 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.427270 Iterations: 377 Function evaluations: 669 Current VFE: 2.42727037261 Energy of Supercell: -2333.15940528 Unrelaxed Cell Volume: 14468.4229479 Current Relaxed Cell Volume: 14465.2582873 Current Relaxation Volume: 3.1646605843 Current Cell: [[ 2.43655024e+01 0.00000000e+00 0.00000000e+00] [-6.90097345e-07 2.43655089e+01 0.00000000e+00] [ 9.04747966e-07 -9.34742791e-07 2.43655004e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:04 -2328.031719 0.0019 FIRE: 1 22:18:04 -2328.031723 0.0018 FIRE: 2 22:18:04 -2328.031731 0.0016 FIRE: 3 22:18:04 -2328.031742 0.0015 FIRE: 4 22:18:04 -2328.031755 0.0014 FIRE: 5 22:18:04 -2328.031769 0.0013 FIRE: 6 22:18:04 -2328.031785 0.0011 FIRE: 7 22:18:04 -2328.031802 0.0011 FIRE: 8 22:18:04 -2328.031820 0.0011 FIRE: 9 22:18:04 -2328.031840 0.0009 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.427150 Iterations: 150 Function evaluations: 339 Current VFE: 2.42714973662 Energy of Supercell: -2333.15940528 Unrelaxed Cell Volume: 14468.4229479 Current Relaxed Cell Volume: 14465.2434541 Current Relaxation Volume: 3.17949385808 Current Cell: [[ 2.43654961e+01 0.00000000e+00 0.00000000e+00] [-7.09795969e-07 2.43654956e+01 0.00000000e+00] [ 9.26099364e-07 -9.42800918e-07 2.43654951e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:32 -2328.031840 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.427150 Iterations: 125 Function evaluations: 297 Step Time Energy fmax FIRE: 0 22:18:54 -2328.031840 0.0009 FIRE: 1 22:18:54 -2328.031841 0.0009 FIRE: 2 22:18:55 -2328.031843 0.0009 FIRE: 3 22:18:55 -2328.031847 0.0008 FIRE: 4 22:18:55 -2328.031851 0.0008 FIRE: 5 22:18:55 -2328.031856 0.0007 FIRE: 6 22:18:55 -2328.031862 0.0007 FIRE: 7 22:18:55 -2328.031868 0.0006 FIRE: 8 22:18:55 -2328.031875 0.0005 FIRE: 9 22:18:55 -2328.031882 0.0004 FIRE: 10 22:18:55 -2328.031891 0.0004 FIRE: 11 22:18:55 -2328.031899 0.0003 FIRE: 12 22:18:55 -2328.031906 0.0002 FIRE: 13 22:18:55 -2328.031910 0.0001 FIRE: 14 22:18:55 -2328.031912 0.0001 FIRE: 15 22:18:55 -2328.031912 0.0001 FIRE: 16 22:18:55 -2328.031912 0.0001 FIRE: 17 22:18:55 -2328.031912 0.0001 FIRE: 18 22:18:55 -2328.031912 0.0001 FIRE: 19 22:18:55 -2328.031912 0.0001 Optimization terminated successfully. Current function value: 2.427077 Iterations: 176 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 2.42707685007 Vacancy Formation Energy (unrelaxed): 2.70041597833 Unrelaxed Cell Volume: 14468.4229479 Relaxed Cell Volume: 14465.2434541 Relaxation Volume: 3.17949385808 Relaxed Cell Vector: [24.365489230822227, -7.294379675318456e-07, 24.365489749924077, 9.333043614111986e-07, -9.364281825645528e-07, 24.365489670979766] Unrelaxed Cell Vector: [24.36728064714, 0.0, 24.36728064714, 0.0, 0.0, 24.36728064714] Relaxed Cell: [[ 2.43654892e+01 0.00000000e+00 0.00000000e+00] [-7.29437968e-07 2.43654897e+01 0.00000000e+00] [ 9.33304361e-07 -9.36428183e-07 2.43654897e+01]] Unrelaxed Cell: [[24.36728065 0. 0. ] [ 0. 24.36728065 0. ] [ 0. 0. 24.36728065]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [2.700415978331307, 2.700415978323008, 2.7004159783336945] Formation Energy By Size: [2.4283542864695846, 2.4273327852995408, 2.4270768500668964] Relaxation Volume By Size: [3.1770702032645204, 3.179559721793339, 3.1794938580751477] [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: [2.70041598 2.70041598] Fitting Results: (array([2.70041598e+00, 1.08837778e-09]), 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: [2.42835429 2.42733279] Fitting Results: (array([2.42626105, 0.13396737]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.1770702 3.17955972] Fitting Results: (array([ 3.18217168, -0.32649423]), 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: [2.70041598 2.70041598] Fitting Results: (array([ 2.70041598e+00, -3.17077239e-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: [2.42733279 2.42707685] Fitting Results: (array([2.42672529, 0.07593683]), 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: [3.17955972 3.17949386] Fitting Results: (array([3.17940339, 0.01954198]), 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: [2.70041598 2.70041598 2.70041598] Fitting Results: (array([2.70041598e+00, 5.33039016e-12]), array([6.29247133e-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: [2.42835429 2.42733279 2.42707685] Fitting Results: (array([2.42646523, 0.11921032]), array([1.16811432e-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: [3.1770702 3.17955972 3.17949386] Fitting Results: (array([ 3.18095415, -0.23849794]), array([4.15350982e-07]), 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: [2.70041598 2.70041598 2.70041598] Fitting Results: (array([ 2.70041598e+00, -2.16429947e-08, 7.51553796e-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: [2.42835429 2.42733279 2.42707685] Fitting Results: (array([ 2.42710038, -0.17574508, 1.02398153]), 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: [3.1770702 3.17955972 3.17949386] Fitting Results: (array([ 3.17716675, 1.52032167, -6.10600381]), 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: [2.70041598 2.70041598 2.70041598] Fitting Results: (array([ 2.70041598e+00, -1.14207727e-08, 1.45275814e-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: [2.42835429 2.42733279 2.42707685] Fitting Results: (array([ 2.42699114, -0.03646874, 1.97936264]), 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: [3.1770702 3.17955972 3.17949386] Fitting Results: (array([ 3.17781813, 0.68981657, -11.80294315]), 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: [2.70041598 2.70041598 2.70041598] Fitting Results: (array([ 2.70041598e+00, -8.06295085e-09, 3.87359929e-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: [2.42835429 2.42733279 2.42707685] Fitting Results: (array([2.42692076, 0.00928112, 5.27772484]), 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: [3.1770702 3.17955972 3.17949386] Fitting Results: (array([ 3.17823779, 0.41701011, -31.47108319]), 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([2.7004159783142994, 2.700415978348374]) list([2.700415978329286]) list([2.7004159783759047]) list([2.700415978367887]) list([2.70041597836272])] Formation Energy Fits By Size: [list([2.4262610463670344, 2.426725290681397]) list([2.42646522613014]) list([2.427100375491675]) list([2.426991139143045]) list([2.426920761971652])] Relaxation Volume Fits By Size: [list([3.1821716756596388, 3.179403385934775]) list([3.180954151345948]) list([3.1771667545014406]) list([3.1778181310549938]) list([3.178237790261146])] [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" 2.700415978348374 "source-unit" "eV" "source-std-uncert-value" 7.288654887816458e-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" 4.06121344119 "source-unit" "angstrom" } "host-b" { "source-value" 4.06121344119 "source-unit" "angstrom" } "host-c" { "source-value" 4.06121344119 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.700415978335969 "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" 4.06121344119 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.06121344119 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.06121344119 "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" [ "Al" ] } } { "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" 2.426725290681397 "source-unit" "eV" "source-std-uncert-value" 0.0003821008556763462 } "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" 4.06121344119 "source-unit" "angstrom" } "host-b" { "source-value" 4.06121344119 "source-unit" "angstrom" } "host-c" { "source-value" 4.06121344119 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.700415978335969 "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" 4.06121344119 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.06121344119 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.06121344119 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.179403385934775 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01097001314596328 } "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" 4.06121344119 "source-unit" "angstrom" } "host-b" { "source-value" 4.06121344119 "source-unit" "angstrom" } "host-c" { "source-value" 4.06121344119 "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" [ "Al" ] } } ]