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: Cr bcc LennardJones612_UniversalShifted__MO_959249795837_002 [3.0599102228899997] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.29955111 0. 0. ] [ 0. 15.29955111 0. ] [ 0. 0. 15.29955111]] Unrelaxed Cell Vector: [15.299551114449999, 0.0, 15.299551114449999, 0.0, 0.0, 15.299551114449999] Unrelaxed Cell Energy: -3058.18722958 Energy of Unrelaxed Cell With Vacancy: -3058.18722958 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:36:38 -3033.721732 3.0892 FIRE: 1 03:36:38 -3034.438845 1.8156 FIRE: 2 03:36:38 -3035.225138 1.3410 FIRE: 3 03:36:38 -3035.978362 0.7974 FIRE: 4 03:36:38 -3036.583514 0.6483 FIRE: 5 03:36:38 -3037.066406 0.5805 FIRE: 6 03:36:38 -3037.396955 0.5792 FIRE: 7 03:36:38 -3037.500917 0.5502 FIRE: 8 03:36:38 -3037.535426 0.4931 FIRE: 9 03:36:38 -3037.587801 0.3876 FIRE: 10 03:36:38 -3037.637415 0.2506 FIRE: 11 03:36:38 -3037.673161 0.2466 FIRE: 12 03:36:38 -3037.695050 0.3273 FIRE: 13 03:36:38 -3037.705466 0.3418 FIRE: 14 03:36:38 -3037.706042 0.2716 FIRE: 15 03:36:38 -3037.707289 0.2646 FIRE: 16 03:36:38 -3037.709611 0.2507 FIRE: 17 03:36:38 -3037.712701 0.2305 FIRE: 18 03:36:38 -3037.716177 0.2042 FIRE: 19 03:36:38 -3037.719651 0.1728 FIRE: 20 03:36:38 -3037.722794 0.1369 FIRE: 21 03:36:38 -3037.725372 0.0980 FIRE: 22 03:36:38 -3037.727400 0.0634 FIRE: 23 03:36:38 -3037.728568 0.0620 FIRE: 24 03:36:38 -3037.728688 0.0455 FIRE: 25 03:36:38 -3037.728726 0.0446 FIRE: 26 03:36:38 -3037.728798 0.0435 FIRE: 27 03:36:38 -3037.728901 0.0420 FIRE: 28 03:36:38 -3037.729027 0.0399 FIRE: 29 03:36:38 -3037.729170 0.0373 FIRE: 30 03:36:38 -3037.729320 0.0343 FIRE: 31 03:36:38 -3037.729469 0.0309 FIRE: 32 03:36:38 -3037.729623 0.0266 FIRE: 33 03:36:38 -3037.729771 0.0215 FIRE: 34 03:36:38 -3037.729899 0.0182 FIRE: 35 03:36:38 -3037.729995 0.0162 FIRE: 36 03:36:39 -3037.730055 0.0166 FIRE: 37 03:36:39 -3037.730090 0.0204 FIRE: 38 03:36:39 -3037.730120 0.0255 FIRE: 39 03:36:39 -3037.730168 0.0278 FIRE: 40 03:36:39 -3037.730243 0.0265 FIRE: 41 03:36:39 -3037.730332 0.0212 FIRE: 42 03:36:39 -3037.730393 0.0118 FIRE: 43 03:36:39 -3037.730384 0.0089 FIRE: 44 03:36:39 -3037.730388 0.0085 FIRE: 45 03:36:39 -3037.730396 0.0078 FIRE: 46 03:36:39 -3037.730405 0.0067 FIRE: 47 03:36:39 -3037.730416 0.0054 FIRE: 48 03:36:39 -3037.730425 0.0052 FIRE: 49 03:36:39 -3037.730434 0.0048 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -101.596908 Iterations: 408 Function evaluations: 736 Current VFE: -101.59690825 Energy of Supercell: -3058.18722958 Unrelaxed Cell Volume: 3581.26177039 Current Relaxed Cell Volume: 3507.26866282 Current Relaxation Volume: 73.9931075757 Current Cell: [[ 1.89228270e+01 0.00000000e+00 0.00000000e+00] [-1.06273117e-03 1.36141801e+01 0.00000000e+00] [-1.04986058e-03 -1.92889986e-03 1.36141811e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:36:52 -3147.551389 19.5382 FIRE: 1 03:36:52 -3157.442614 8.8738 FIRE: 2 03:36:52 -3163.152391 5.9499 FIRE: 3 03:36:52 -3166.531548 4.3485 FIRE: 4 03:36:52 -3168.406681 3.3334 FIRE: 5 03:36:52 -3169.120523 3.2527 FIRE: 6 03:36:52 -3169.749587 2.5937 FIRE: 7 03:36:52 -3170.485062 1.5084 FIRE: 8 03:36:52 -3170.816717 1.0421 FIRE: 9 03:36:52 -3170.758715 1.9542 FIRE: 10 03:36:52 -3170.806130 1.8419 FIRE: 11 03:36:52 -3170.888937 1.6265 FIRE: 12 03:36:52 -3170.986627 1.3259 FIRE: 13 03:36:52 -3171.076277 0.9688 FIRE: 14 03:36:52 -3171.139631 0.6059 FIRE: 15 03:36:52 -3171.170035 0.6129 FIRE: 16 03:36:52 -3171.176337 0.7937 FIRE: 17 03:36:52 -3171.178138 0.7844 FIRE: 18 03:36:52 -3171.181635 0.7660 FIRE: 19 03:36:52 -3171.186628 0.7389 FIRE: 20 03:36:52 -3171.192838 0.7036 FIRE: 21 03:36:52 -3171.199931 0.6609 FIRE: 22 03:36:52 -3171.207544 0.6117 FIRE: 23 03:36:52 -3171.215322 0.5571 FIRE: 24 03:36:52 -3171.223733 0.4920 FIRE: 25 03:36:52 -3171.232416 0.4168 FIRE: 26 03:36:52 -3171.240979 0.3331 FIRE: 27 03:36:52 -3171.249187 0.3064 FIRE: 28 03:36:52 -3171.257171 0.3253 FIRE: 29 03:36:52 -3171.265503 0.3420 FIRE: 30 03:36:52 -3171.274950 0.3439 FIRE: 31 03:36:52 -3171.285921 0.3185 FIRE: 32 03:36:52 -3171.297767 0.2586 FIRE: 33 03:36:52 -3171.308339 0.1623 FIRE: 34 03:36:52 -3171.314542 0.0743 FIRE: 35 03:36:52 -3171.315057 0.1285 FIRE: 36 03:36:52 -3171.315310 0.1227 FIRE: 37 03:36:52 -3171.315774 0.1113 FIRE: 38 03:36:52 -3171.316370 0.0950 FIRE: 39 03:36:52 -3171.317004 0.0746 FIRE: 40 03:36:52 -3171.317578 0.0511 FIRE: 41 03:36:52 -3171.318020 0.0485 FIRE: 42 03:36:52 -3171.318297 0.0541 FIRE: 43 03:36:52 -3171.318450 0.0572 FIRE: 44 03:36:52 -3171.318539 0.0566 FIRE: 45 03:36:52 -3171.318669 0.0638 FIRE: 46 03:36:52 -3171.318935 0.0654 FIRE: 47 03:36:52 -3171.319355 0.0572 FIRE: 48 03:36:52 -3171.319816 0.0386 FIRE: 49 03:36:52 -3171.320084 0.0135 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -127.018321 Iterations: 329 Function evaluations: 631 Current VFE: -127.018321024 Energy of Supercell: -3058.18722958 Unrelaxed Cell Volume: 3581.26177039 Current Relaxed Cell Volume: 3492.27549711 Current Relaxation Volume: 88.9862732863 Current Cell: [[ 1.91126650e+01 0.00000000e+00 0.00000000e+00] [-1.19566011e-03 1.35174144e+01 0.00000000e+00] [-1.13101639e-03 -1.52289697e-03 1.35174142e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:37:08 -3172.972802 0.4951 FIRE: 1 03:37:08 -3172.981626 0.1862 FIRE: 2 03:37:08 -3172.986257 0.1490 FIRE: 3 03:37:08 -3172.987103 0.1154 FIRE: 4 03:37:08 -3172.988078 0.0897 FIRE: 5 03:37:08 -3172.988596 0.0763 FIRE: 6 03:37:08 -3172.988827 0.1173 FIRE: 7 03:37:08 -3172.989137 0.1179 FIRE: 8 03:37:08 -3172.989494 0.0834 FIRE: 9 03:37:08 -3172.989713 0.0668 FIRE: 10 03:37:08 -3172.989791 0.0538 FIRE: 11 03:37:08 -3172.989836 0.0495 FIRE: 12 03:37:08 -3172.989911 0.0413 FIRE: 13 03:37:08 -3172.989990 0.0301 FIRE: 14 03:37:08 -3172.990048 0.0172 FIRE: 15 03:37:08 -3172.990076 0.0154 FIRE: 16 03:37:08 -3172.990081 0.0211 FIRE: 17 03:37:08 -3172.990083 0.0205 FIRE: 18 03:37:08 -3172.990087 0.0193 FIRE: 19 03:37:08 -3172.990092 0.0175 FIRE: 20 03:37:08 -3172.990099 0.0153 FIRE: 21 03:37:08 -3172.990106 0.0128 FIRE: 22 03:37:08 -3172.990112 0.0105 FIRE: 23 03:37:08 -3172.990118 0.0081 FIRE: 24 03:37:08 -3172.990124 0.0073 FIRE: 25 03:37:08 -3172.990128 0.0069 FIRE: 26 03:37:08 -3172.990131 0.0065 FIRE: 27 03:37:08 -3172.990134 0.0090 FIRE: 28 03:37:08 -3172.990136 0.0107 FIRE: 29 03:37:08 -3172.990140 0.0112 FIRE: 30 03:37:08 -3172.990145 0.0103 FIRE: 31 03:37:08 -3172.990151 0.0077 FIRE: 32 03:37:08 -3172.990154 0.0037 FIRE: 33 03:37:08 -3172.990154 0.0064 FIRE: 34 03:37:08 -3172.990154 0.0062 FIRE: 35 03:37:08 -3172.990154 0.0057 FIRE: 36 03:37:08 -3172.990155 0.0051 FIRE: 37 03:37:08 -3172.990155 0.0043 FIRE: 38 03:37:08 -3172.990155 0.0033 FIRE: 39 03:37:08 -3172.990156 0.0023 FIRE: 40 03:37:08 -3172.990156 0.0013 FIRE: 41 03:37:08 -3172.990156 0.0016 FIRE: 42 03:37:08 -3172.990156 0.0016 FIRE: 43 03:37:08 -3172.990156 0.0015 FIRE: 44 03:37:08 -3172.990156 0.0015 FIRE: 45 03:37:08 -3172.990156 0.0014 FIRE: 46 03:37:08 -3172.990156 0.0013 FIRE: 47 03:37:08 -3172.990156 0.0012 FIRE: 48 03:37:08 -3172.990156 0.0011 FIRE: 49 03:37:08 -3172.990156 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: -127.036058 Iterations: 459 Function evaluations: 789 Current VFE: -127.036058144 Energy of Supercell: -3058.18722958 Unrelaxed Cell Volume: 3581.26177039 Current Relaxed Cell Volume: 3492.25556841 Current Relaxation Volume: 89.0062019808 Current Cell: [[ 1.91150144e+01 0.00000000e+00 0.00000000e+00] [-4.69375424e-06 1.35165450e+01 0.00000000e+00] [-4.16163165e-06 -1.84804155e-05 1.35165450e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 03:37:29 -3172.990539 0.0083 FIRE: 1 03:37:29 -3172.990541 0.0031 FIRE: 2 03:37:29 -3172.990542 0.0025 FIRE: 3 03:37:29 -3172.990542 0.0026 FIRE: 4 03:37:29 -3172.990542 0.0023 FIRE: 5 03:37:29 -3172.990542 0.0017 FIRE: 6 03:37:29 -3172.990542 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: -127.036062 Iterations: 222 Function evaluations: 433 Current VFE: -127.036061847 Energy of Supercell: -3058.18722958 Unrelaxed Cell Volume: 3581.26177039 Current Relaxed Cell Volume: 3492.25579468 Current Relaxation Volume: 89.0059757147 Current Cell: [[ 1.91150421e+01 0.00000000e+00 0.00000000e+00] [-5.76211622e-06 1.35165358e+01 0.00000000e+00] [-6.93429731e-06 -6.77564508e-06 1.35165355e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 03:37:37 -3172.990543 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -127.036062 Iterations: 196 Function evaluations: 398 Step Time Energy fmax FIRE: 0 03:37:43 -3172.990543 0.0008 FIRE: 1 03:37:43 -3172.990543 0.0004 FIRE: 2 03:37:43 -3172.990543 0.0005 FIRE: 3 03:37:43 -3172.990543 0.0005 FIRE: 4 03:37:43 -3172.990543 0.0004 FIRE: 5 03:37:43 -3172.990543 0.0004 FIRE: 6 03:37:43 -3172.990543 0.0004 FIRE: 7 03:37:43 -3172.990543 0.0003 FIRE: 8 03:37:43 -3172.990543 0.0002 FIRE: 9 03:37:43 -3172.990543 0.0002 FIRE: 10 03:37:43 -3172.990543 0.0002 FIRE: 11 03:37:43 -3172.990543 0.0002 FIRE: 12 03:37:43 -3172.990543 0.0001 FIRE: 13 03:37:43 -3172.990543 0.0001 FIRE: 14 03:37:43 -3172.990543 0.0001 FIRE: 15 03:37:43 -3172.990543 0.0001 FIRE: 16 03:37:43 -3172.990543 0.0001 FIRE: 17 03:37:43 -3172.990543 0.0000 FIRE: 18 03:37:43 -3172.990543 0.0001 FIRE: 19 03:37:43 -3172.990543 0.0001 Optimization terminated successfully. Current function value: -127.036062 Iterations: 268 Function evaluations: 553 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -127.036062026 Vacancy Formation Energy (unrelaxed): 12.2327489183 Unrelaxed Cell Volume: 3581.26177039 Relaxed Cell Volume: 3492.25579468 Relaxation Volume: 89.0059757147 Relaxed Cell Vector: [19.115042824612146, 6.471284892152944e-07, 13.516535434240113, -3.8678889135875523e-07, -1.7484927021229338e-06, 13.516535400664548] Unrelaxed Cell Vector: [15.299551114449999, 0.0, 15.299551114449999, 0.0, 0.0, 15.299551114449999] Relaxed Cell: [[ 1.91150428e+01 0.00000000e+00 0.00000000e+00] [ 6.47128489e-07 1.35165354e+01 0.00000000e+00] [-3.86788891e-07 -1.74849270e-06 1.35165354e+01]] Unrelaxed Cell: [[15.29955111 0. 0. ] [ 0. 15.29955111 0. ] [ 0. 0. 15.29955111]] Supercell Size: 6 Unrelaxed Cell: [[18.35946134 0. 0. ] [ 0. 18.35946134 0. ] [ 0. 0. 18.35946134]] Unrelaxed Cell Vector: [18.359461337339997, 0.0, 18.359461337339997, 0.0, 0.0, 18.359461337339997] Unrelaxed Cell Energy: -5284.54753271 Energy of Unrelaxed Cell With Vacancy: -5284.54753271 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:37:55 -5260.082035 3.0892 FIRE: 1 03:37:55 -5260.799160 1.8157 FIRE: 2 03:37:55 -5261.585407 1.3411 FIRE: 3 03:37:55 -5262.338375 0.7991 FIRE: 4 03:37:55 -5262.943145 0.6539 FIRE: 5 03:37:55 -5263.432567 0.5775 FIRE: 6 03:37:55 -5263.876006 0.5825 FIRE: 7 03:37:55 -5264.328778 0.5959 FIRE: 8 03:37:55 -5264.722995 0.4930 FIRE: 9 03:37:55 -5264.943032 0.3695 FIRE: 10 03:37:55 -5264.963124 0.5178 FIRE: 11 03:37:55 -5265.011553 0.4188 FIRE: 12 03:37:56 -5265.079436 0.2550 FIRE: 13 03:37:56 -5265.138516 0.1987 FIRE: 14 03:37:56 -5265.178080 0.1868 FIRE: 15 03:37:56 -5265.198460 0.2534 FIRE: 16 03:37:56 -5265.207153 0.2336 FIRE: 17 03:37:56 -5265.210066 0.2240 FIRE: 18 03:37:56 -5265.215359 0.2055 FIRE: 19 03:37:56 -5265.222118 0.1794 FIRE: 20 03:37:56 -5265.229280 0.1476 FIRE: 21 03:37:56 -5265.235877 0.1124 FIRE: 22 03:37:56 -5265.241177 0.0762 FIRE: 23 03:37:56 -5265.244733 0.0416 FIRE: 24 03:37:56 -5265.246449 0.0657 FIRE: 25 03:37:56 -5265.246107 0.0787 FIRE: 26 03:37:56 -5265.246205 0.0773 FIRE: 27 03:37:56 -5265.246397 0.0747 FIRE: 28 03:37:56 -5265.246670 0.0708 FIRE: 29 03:37:56 -5265.247011 0.0660 FIRE: 30 03:37:56 -5265.247402 0.0603 FIRE: 31 03:37:56 -5265.247824 0.0542 FIRE: 32 03:37:56 -5265.248260 0.0479 FIRE: 33 03:37:56 -5265.248738 0.0409 FIRE: 34 03:37:56 -5265.249239 0.0336 FIRE: 35 03:37:56 -5265.249733 0.0262 FIRE: 36 03:37:56 -5265.250184 0.0190 FIRE: 37 03:37:56 -5265.250559 0.0157 FIRE: 38 03:37:56 -5265.250848 0.0161 FIRE: 39 03:37:56 -5265.251084 0.0202 FIRE: 40 03:37:56 -5265.251320 0.0266 FIRE: 41 03:37:56 -5265.251594 0.0293 FIRE: 42 03:37:56 -5265.251898 0.0262 FIRE: 43 03:37:56 -5265.252151 0.0164 FIRE: 44 03:37:56 -5265.252199 0.0089 FIRE: 45 03:37:56 -5265.252205 0.0085 FIRE: 46 03:37:56 -5265.252216 0.0077 FIRE: 47 03:37:56 -5265.252231 0.0066 FIRE: 48 03:37:56 -5265.252247 0.0054 FIRE: 49 03:37:56 -5265.252264 0.0055 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -178.400858 Iterations: 452 Function evaluations: 815 Current VFE: -178.400858352 Energy of Supercell: -5284.54753271 Unrelaxed Cell Volume: 6188.42033924 Current Relaxed Cell Volume: 6066.85934374 Current Relaxation Volume: 121.560995504 Current Cell: [[ 1.63515477e+01 0.00000000e+00 0.00000000e+00] [-1.68709276e-04 1.63515468e+01 0.00000000e+00] [-9.61186208e-04 -4.67958841e-03 2.26906125e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:38:29 -5450.715642 24.9341 FIRE: 1 03:38:29 -5465.226661 12.3026 FIRE: 2 03:38:29 -5475.008598 7.2079 FIRE: 3 03:38:29 -5482.082583 6.4753 FIRE: 4 03:38:29 -5487.338828 5.4932 FIRE: 5 03:38:29 -5491.117191 4.1020 FIRE: 6 03:38:29 -5493.545173 2.9243 FIRE: 7 03:38:29 -5494.706790 3.6203 FIRE: 8 03:38:29 -5494.745080 4.6119 FIRE: 9 03:38:29 -5495.727283 3.1820 FIRE: 10 03:38:29 -5496.838307 1.4440 FIRE: 11 03:38:29 -5497.296790 1.4538 FIRE: 12 03:38:29 -5497.327071 1.3367 FIRE: 13 03:38:29 -5497.378932 1.1188 FIRE: 14 03:38:29 -5497.438692 0.8327 FIRE: 15 03:38:29 -5497.493722 0.8368 FIRE: 16 03:38:29 -5497.538290 0.9274 FIRE: 17 03:38:29 -5497.575553 0.9241 FIRE: 18 03:38:29 -5497.612780 0.9657 FIRE: 19 03:38:30 -5497.658965 0.9069 FIRE: 20 03:38:30 -5497.712336 0.6571 FIRE: 21 03:38:30 -5497.761844 0.3239 FIRE: 22 03:38:30 -5497.795392 0.4490 FIRE: 23 03:38:30 -5497.814481 0.5345 FIRE: 24 03:38:30 -5497.825675 0.5376 FIRE: 25 03:38:30 -5497.827680 0.5015 FIRE: 26 03:38:30 -5497.831185 0.4319 FIRE: 27 03:38:30 -5497.835329 0.3343 FIRE: 28 03:38:30 -5497.839165 0.2168 FIRE: 29 03:38:30 -5497.841967 0.1626 FIRE: 30 03:38:30 -5497.843518 0.1352 FIRE: 31 03:38:30 -5497.844206 0.1387 FIRE: 32 03:38:30 -5497.844718 0.1957 FIRE: 33 03:38:30 -5497.845579 0.2265 FIRE: 34 03:38:30 -5497.846962 0.2116 FIRE: 35 03:38:30 -5497.848436 0.1503 FIRE: 36 03:38:30 -5497.849203 0.0996 FIRE: 37 03:38:30 -5497.849303 0.0958 FIRE: 38 03:38:30 -5497.849493 0.0886 FIRE: 39 03:38:30 -5497.849750 0.0782 FIRE: 40 03:38:30 -5497.850050 0.0653 FIRE: 41 03:38:30 -5497.850362 0.0515 FIRE: 42 03:38:30 -5497.850663 0.0485 FIRE: 43 03:38:30 -5497.850935 0.0517 FIRE: 44 03:38:30 -5497.851192 0.0615 FIRE: 45 03:38:30 -5497.851420 0.0655 FIRE: 46 03:38:30 -5497.851615 0.0603 FIRE: 47 03:38:30 -5497.851772 0.0444 FIRE: 48 03:38:30 -5497.851885 0.0333 FIRE: 49 03:38:30 -5497.851955 0.0374 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -229.095561 Iterations: 343 Function evaluations: 638 Current VFE: -229.095561353 Energy of Supercell: -5284.54753271 Unrelaxed Cell Volume: 6188.42033924 Current Relaxed Cell Volume: 6035.01463486 Current Relaxation Volume: 153.405704383 Current Cell: [[ 1.62208349e+01 0.00000000e+00 0.00000000e+00] [-2.44343870e-04 1.62208367e+01 0.00000000e+00] [-1.57453729e-03 -2.24073724e-04 2.29367495e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:39:04 -5501.410345 0.5180 FIRE: 1 03:39:04 -5501.421546 0.2073 FIRE: 2 03:39:04 -5501.427096 0.1738 FIRE: 3 03:39:04 -5501.428141 0.1335 FIRE: 4 03:39:04 -5501.429373 0.1013 FIRE: 5 03:39:04 -5501.430075 0.0910 FIRE: 6 03:39:04 -5501.430446 0.1226 FIRE: 7 03:39:04 -5501.430947 0.1233 FIRE: 8 03:39:04 -5501.431538 0.0883 FIRE: 9 03:39:04 -5501.431963 0.0707 FIRE: 10 03:39:04 -5501.432228 0.0622 FIRE: 11 03:39:04 -5501.432369 0.0512 FIRE: 12 03:39:04 -5501.432420 0.0467 FIRE: 13 03:39:04 -5501.432502 0.0383 FIRE: 14 03:39:04 -5501.432588 0.0268 FIRE: 15 03:39:04 -5501.432649 0.0147 FIRE: 16 03:39:04 -5501.432674 0.0141 FIRE: 17 03:39:04 -5501.432676 0.0214 FIRE: 18 03:39:04 -5501.432679 0.0208 FIRE: 19 03:39:04 -5501.432684 0.0197 FIRE: 20 03:39:04 -5501.432691 0.0181 FIRE: 21 03:39:04 -5501.432699 0.0159 FIRE: 22 03:39:04 -5501.432708 0.0134 FIRE: 23 03:39:04 -5501.432716 0.0107 FIRE: 24 03:39:04 -5501.432724 0.0086 FIRE: 25 03:39:04 -5501.432731 0.0063 FIRE: 26 03:39:04 -5501.432737 0.0076 FIRE: 27 03:39:05 -5501.432742 0.0100 FIRE: 28 03:39:05 -5501.432746 0.0116 FIRE: 29 03:39:05 -5501.432750 0.0123 FIRE: 30 03:39:05 -5501.432757 0.0116 FIRE: 31 03:39:05 -5501.432765 0.0094 FIRE: 32 03:39:05 -5501.432773 0.0056 FIRE: 33 03:39:05 -5501.432779 0.0021 FIRE: 34 03:39:05 -5501.432780 0.0047 FIRE: 35 03:39:05 -5501.432780 0.0045 FIRE: 36 03:39:05 -5501.432780 0.0041 FIRE: 37 03:39:05 -5501.432781 0.0036 FIRE: 38 03:39:05 -5501.432782 0.0030 FIRE: 39 03:39:05 -5501.432782 0.0022 FIRE: 40 03:39:05 -5501.432783 0.0015 FIRE: 41 03:39:05 -5501.432783 0.0013 FIRE: 42 03:39:05 -5501.432783 0.0017 FIRE: 43 03:39:05 -5501.432783 0.0022 FIRE: 44 03:39:05 -5501.432783 0.0025 FIRE: 45 03:39:05 -5501.432784 0.0024 FIRE: 46 03:39:05 -5501.432784 0.0018 FIRE: 47 03:39:05 -5501.432784 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: -229.118226 Iterations: 348 Function evaluations: 645 Current VFE: -229.11822616 Energy of Supercell: -5284.54753271 Unrelaxed Cell Volume: 6188.42033924 Current Relaxed Cell Volume: 6034.99786115 Current Relaxation Volume: 153.422478093 Current Cell: [[ 1.62201409e+01 0.00000000e+00 0.00000000e+00] [-3.82189444e-04 1.62201404e+01 0.00000000e+00] [-1.93325851e-05 -1.03879085e-04 2.29386518e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 03:39:36 -5501.433010 0.0034 FIRE: 1 03:39:36 -5501.433011 0.0019 FIRE: 2 03:39:36 -5501.433011 0.0015 FIRE: 3 03:39:36 -5501.433011 0.0022 FIRE: 4 03:39:36 -5501.433012 0.0018 FIRE: 5 03:39:36 -5501.433012 0.0012 FIRE: 6 03:39:36 -5501.433012 0.0005 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: -229.118232 Iterations: 380 Function evaluations: 669 Current VFE: -229.118232084 Energy of Supercell: -5284.54753271 Unrelaxed Cell Volume: 6188.42033924 Current Relaxed Cell Volume: 6034.99829524 Current Relaxation Volume: 153.422044 Current Cell: [[ 1.62201363e+01 0.00000000e+00 0.00000000e+00] [-5.10539479e-07 1.62201361e+01 0.00000000e+00] [-4.85216406e-07 -1.00997126e-06 2.29386661e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 03:40:09 -5501.433016 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -229.118232 Iterations: 119 Function evaluations: 294 Step Time Energy fmax FIRE: 0 03:40:24 -5501.433016 0.0009 FIRE: 1 03:40:24 -5501.433016 0.0005 FIRE: 2 03:40:24 -5501.433016 0.0004 FIRE: 3 03:40:24 -5501.433016 0.0004 FIRE: 4 03:40:24 -5501.433016 0.0004 FIRE: 5 03:40:24 -5501.433016 0.0003 FIRE: 6 03:40:24 -5501.433016 0.0002 FIRE: 7 03:40:24 -5501.433016 0.0002 FIRE: 8 03:40:24 -5501.433016 0.0002 FIRE: 9 03:40:24 -5501.433016 0.0002 FIRE: 10 03:40:24 -5501.433016 0.0003 FIRE: 11 03:40:24 -5501.433016 0.0003 FIRE: 12 03:40:24 -5501.433016 0.0001 FIRE: 13 03:40:24 -5501.433016 0.0001 FIRE: 14 03:40:24 -5501.433016 0.0001 FIRE: 15 03:40:24 -5501.433016 0.0001 FIRE: 16 03:40:24 -5501.433016 0.0000 FIRE: 17 03:40:24 -5501.433016 0.0001 FIRE: 18 03:40:24 -5501.433016 0.0001 FIRE: 19 03:40:24 -5501.433016 0.0001 Optimization terminated successfully. Current function value: -229.118232 Iterations: 191 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -229.118232314 Vacancy Formation Energy (unrelaxed): 12.2327489183 Unrelaxed Cell Volume: 6188.42033924 Relaxed Cell Volume: 6034.99829524 Relaxation Volume: 153.422044 Relaxed Cell Vector: [16.220135299406813, -5.096135623715669e-07, 16.22013511173067, -4.949512037153259e-07, -1.0231096161703563e-06, 22.938666043571025] Unrelaxed Cell Vector: [18.359461337339997, 0.0, 18.359461337339997, 0.0, 0.0, 18.359461337339997] Relaxed Cell: [[ 1.62201353e+01 0.00000000e+00 0.00000000e+00] [-5.09613562e-07 1.62201351e+01 0.00000000e+00] [-4.94951204e-07 -1.02310962e-06 2.29386660e+01]] Unrelaxed Cell: [[18.35946134 0. 0. ] [ 0. 18.35946134 0. ] [ 0. 0. 18.35946134]] Supercell Size: 7 Unrelaxed Cell: [[21.41937156 0. 0. ] [ 0. 21.41937156 0. ] [ 0. 0. 21.41937156]] Unrelaxed Cell Vector: [21.419371560229997, 0.0, 21.419371560229997, 0.0, 0.0, 21.419371560229997] Unrelaxed Cell Energy: -8391.66575796 Energy of Unrelaxed Cell With Vacancy: -8391.66575796 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:40:45 -8367.200260 3.0892 FIRE: 1 03:40:45 -8367.917386 1.8157 FIRE: 2 03:40:45 -8368.703628 1.3411 FIRE: 3 03:40:45 -8369.456546 0.7992 FIRE: 4 03:40:45 -8370.061156 0.6542 FIRE: 5 03:40:45 -8370.550351 0.5784 FIRE: 6 03:40:45 -8370.994631 0.5826 FIRE: 7 03:40:45 -8371.489035 0.5985 FIRE: 8 03:40:46 -8372.080946 0.4905 FIRE: 9 03:40:46 -8372.671545 0.4904 FIRE: 10 03:40:46 -8373.144399 0.5223 FIRE: 11 03:40:46 -8373.506097 0.3987 FIRE: 12 03:40:46 -8373.826431 0.4840 FIRE: 13 03:40:46 -8374.158384 0.3626 FIRE: 14 03:40:46 -8374.458369 0.2192 FIRE: 15 03:40:46 -8374.647328 0.1588 FIRE: 16 03:40:46 -8374.683634 0.2667 FIRE: 17 03:40:46 -8374.729879 0.1809 FIRE: 18 03:40:46 -8374.764904 0.1770 FIRE: 19 03:40:46 -8374.782079 0.1540 FIRE: 20 03:40:46 -8374.788384 0.1175 FIRE: 21 03:40:46 -8374.797173 0.1232 FIRE: 22 03:40:46 -8374.805363 0.0982 FIRE: 23 03:40:46 -8374.812542 0.0672 FIRE: 24 03:40:46 -8374.818602 0.0749 FIRE: 25 03:40:46 -8374.823680 0.0667 FIRE: 26 03:40:46 -8374.829008 0.0852 FIRE: 27 03:40:46 -8374.835895 0.0843 FIRE: 28 03:40:46 -8374.843898 0.0579 FIRE: 29 03:40:46 -8374.852365 0.0575 FIRE: 30 03:40:46 -8374.859647 0.0306 FIRE: 31 03:40:46 -8374.862828 0.0551 FIRE: 32 03:40:46 -8374.863350 0.0411 FIRE: 33 03:40:46 -8374.864086 0.0264 FIRE: 34 03:40:46 -8374.864741 0.0207 FIRE: 35 03:40:46 -8374.865279 0.0229 FIRE: 36 03:40:46 -8374.865776 0.0185 FIRE: 37 03:40:46 -8374.866213 0.0236 FIRE: 38 03:40:46 -8374.866549 0.0332 FIRE: 39 03:40:46 -8374.866882 0.0286 FIRE: 40 03:40:46 -8374.867320 0.0180 FIRE: 41 03:40:46 -8374.867912 0.0257 FIRE: 42 03:40:46 -8374.868619 0.0240 FIRE: 43 03:40:46 -8374.869315 0.0197 FIRE: 44 03:40:46 -8374.869902 0.0139 FIRE: 45 03:40:46 -8374.870127 0.0180 FIRE: 46 03:40:46 -8374.870205 0.0180 FIRE: 47 03:40:46 -8374.870306 0.0200 FIRE: 48 03:40:46 -8374.870379 0.0193 FIRE: 49 03:40:46 -8374.870429 0.0136 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -245.960031 Iterations: 273 Function evaluations: 529 Current VFE: -245.960031471 Energy of Supercell: -8391.66575796 Unrelaxed Cell Volume: 9826.98229796 Current Relaxed Cell Volume: 9667.07437352 Current Relaxation Volume: 159.907924442 Current Cell: [[ 1.91685640e+01 0.00000000e+00 0.00000000e+00] [-1.81697998e-04 1.91685620e+01 0.00000000e+00] [ 1.41650398e-03 1.36383802e-03 2.63097032e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:41:28 -8625.393041 30.2025 FIRE: 1 03:41:28 -8648.067217 16.7825 FIRE: 2 03:41:28 -8665.758366 9.5976 FIRE: 3 03:41:28 -8680.236276 9.2003 FIRE: 4 03:41:28 -8692.368060 8.6056 FIRE: 5 03:41:28 -8702.577620 7.7921 FIRE: 6 03:41:28 -8711.079010 6.7639 FIRE: 7 03:41:28 -8718.001372 5.5537 FIRE: 8 03:41:28 -8723.465779 4.1962 FIRE: 9 03:41:28 -8727.589254 2.7703 FIRE: 10 03:41:28 -8730.493399 3.0799 FIRE: 11 03:41:28 -8732.303401 3.6865 FIRE: 12 03:41:28 -8733.146841 3.6177 FIRE: 13 03:41:28 -8733.165160 3.0428 FIRE: 14 03:41:28 -8735.546591 1.0770 FIRE: 15 03:41:28 -8736.288624 1.7677 FIRE: 16 03:41:28 -8736.440941 1.3865 FIRE: 17 03:41:28 -8736.623773 0.7432 FIRE: 18 03:41:28 -8736.721181 0.9928 FIRE: 19 03:41:28 -8736.750049 1.3109 FIRE: 20 03:41:28 -8736.765067 1.2370 FIRE: 21 03:41:28 -8736.791637 1.0956 FIRE: 22 03:41:28 -8736.823879 0.8989 FIRE: 23 03:41:28 -8736.855314 0.6647 FIRE: 24 03:41:28 -8736.881064 0.4164 FIRE: 25 03:41:28 -8736.899799 0.4204 FIRE: 26 03:41:28 -8736.914241 0.5257 FIRE: 27 03:41:28 -8736.930673 0.6058 FIRE: 28 03:41:28 -8736.954121 0.6276 FIRE: 29 03:41:29 -8736.987068 0.5674 FIRE: 30 03:41:29 -8737.026074 0.4132 FIRE: 31 03:41:29 -8737.061612 0.2031 FIRE: 32 03:41:29 -8737.086108 0.3958 FIRE: 33 03:41:29 -8737.104254 0.4361 FIRE: 34 03:41:29 -8737.122870 0.2831 FIRE: 35 03:41:29 -8737.134805 0.1694 FIRE: 36 03:41:29 -8737.135765 0.1566 FIRE: 37 03:41:29 -8737.137397 0.1325 FIRE: 38 03:41:29 -8737.139242 0.1000 FIRE: 39 03:41:29 -8737.140854 0.0877 FIRE: 40 03:41:29 -8737.142003 0.1016 FIRE: 41 03:41:29 -8737.142775 0.1078 FIRE: 42 03:41:29 -8737.143447 0.1045 FIRE: 43 03:41:29 -8737.144334 0.0904 FIRE: 44 03:41:29 -8737.145508 0.0653 FIRE: 45 03:41:29 -8737.146770 0.0547 FIRE: 46 03:41:29 -8737.147758 0.0384 FIRE: 47 03:41:29 -8737.148314 0.0447 FIRE: 48 03:41:29 -8737.148590 0.0497 FIRE: 49 03:41:29 -8737.148675 0.0465 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -371.525349 Iterations: 696 Function evaluations: 1168 Current VFE: -371.525348591 Energy of Supercell: -8391.66575796 Unrelaxed Cell Volume: 9826.98229796 Current Relaxed Cell Volume: 9583.70579164 Current Relaxation Volume: 243.276506324 Current Cell: [[ 1.89245237e+01 0.00000000e+00 0.00000000e+00] [-5.49503200e-04 1.89245232e+01 0.00000000e+00] [ 5.90332810e-05 5.98072323e-05 2.67598435e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:42:50 -8750.958358 0.7924 FIRE: 1 03:42:50 -8750.984921 0.3191 FIRE: 2 03:42:50 -8750.999163 0.3118 FIRE: 3 03:42:50 -8751.002228 0.2329 FIRE: 4 03:42:50 -8751.005655 0.1524 FIRE: 5 03:42:50 -8751.007343 0.1449 FIRE: 6 03:42:50 -8751.008199 0.1903 FIRE: 7 03:42:50 -8751.009756 0.1896 FIRE: 8 03:42:50 -8751.011741 0.1371 FIRE: 9 03:42:50 -8751.013137 0.1056 FIRE: 10 03:42:50 -8751.013946 0.0932 FIRE: 11 03:42:50 -8751.014547 0.0812 FIRE: 12 03:42:50 -8751.014725 0.0746 FIRE: 13 03:42:50 -8751.015015 0.0621 FIRE: 14 03:42:50 -8751.015310 0.0450 FIRE: 15 03:42:50 -8751.015518 0.0275 FIRE: 16 03:42:50 -8751.015606 0.0265 FIRE: 17 03:42:50 -8751.015622 0.0384 FIRE: 18 03:42:50 -8751.015633 0.0373 FIRE: 19 03:42:50 -8751.015653 0.0352 FIRE: 20 03:42:50 -8751.015682 0.0322 FIRE: 21 03:42:50 -8751.015716 0.0284 FIRE: 22 03:42:51 -8751.015752 0.0239 FIRE: 23 03:42:51 -8751.015788 0.0188 FIRE: 24 03:42:51 -8751.015821 0.0148 FIRE: 25 03:42:51 -8751.015852 0.0128 FIRE: 26 03:42:51 -8751.015879 0.0107 FIRE: 27 03:42:51 -8751.015904 0.0136 FIRE: 28 03:42:51 -8751.015927 0.0158 FIRE: 29 03:42:51 -8751.015956 0.0166 FIRE: 30 03:42:51 -8751.015992 0.0156 FIRE: 31 03:42:51 -8751.016038 0.0130 FIRE: 32 03:42:51 -8751.016086 0.0076 FIRE: 33 03:42:51 -8751.016124 0.0068 FIRE: 34 03:42:51 -8751.016146 0.0087 FIRE: 35 03:42:51 -8751.016160 0.0143 FIRE: 36 03:42:51 -8751.016178 0.0160 FIRE: 37 03:42:51 -8751.016196 0.0130 FIRE: 38 03:42:51 -8751.016203 0.0102 FIRE: 39 03:42:51 -8751.016205 0.0094 FIRE: 40 03:42:51 -8751.016210 0.0080 FIRE: 41 03:42:51 -8751.016215 0.0075 FIRE: 42 03:42:51 -8751.016220 0.0075 FIRE: 43 03:42:51 -8751.016223 0.0073 FIRE: 44 03:42:51 -8751.016226 0.0067 FIRE: 45 03:42:51 -8751.016229 0.0057 FIRE: 46 03:42:51 -8751.016232 0.0042 FIRE: 47 03:42:51 -8751.016236 0.0023 FIRE: 48 03:42:51 -8751.016238 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: -371.583474 Iterations: 276 Function evaluations: 542 Current VFE: -371.58347364 Energy of Supercell: -8391.66575796 Unrelaxed Cell Volume: 9826.98229796 Current Relaxed Cell Volume: 9583.66191187 Current Relaxation Volume: 243.320386092 Current Cell: [[ 1.89236857e+01 0.00000000e+00 0.00000000e+00] [-8.61712506e-06 1.89236850e+01 0.00000000e+00] [ 8.42975260e-05 6.58941484e-05 2.67620913e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 03:43:29 -8751.016483 0.0031 FIRE: 1 03:43:29 -8751.016483 0.0018 FIRE: 2 03:43:29 -8751.016484 0.0013 FIRE: 3 03:43:29 -8751.016484 0.0012 FIRE: 4 03:43:29 -8751.016484 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -371.583476 Iterations: 236 Function evaluations: 470 Current VFE: -371.583475886 Energy of Supercell: -8391.66575796 Unrelaxed Cell Volume: 9826.98229796 Current Relaxed Cell Volume: 9583.66272786 Current Relaxation Volume: 243.319570102 Current Cell: [[ 1.89236818e+01 0.00000000e+00 0.00000000e+00] [-1.69552833e-05 1.89236819e+01 0.00000000e+00] [ 2.20093100e-06 1.34792833e-06 2.67621035e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 03:44:01 -8751.016485 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -371.583476 Iterations: 155 Function evaluations: 341 Step Time Energy fmax FIRE: 0 03:44:28 -8751.016485 0.0010 FIRE: 1 03:44:28 -8751.016485 0.0004 FIRE: 2 03:44:28 -8751.016485 0.0003 FIRE: 3 03:44:28 -8751.016485 0.0003 FIRE: 4 03:44:28 -8751.016485 0.0002 FIRE: 5 03:44:28 -8751.016485 0.0002 FIRE: 6 03:44:28 -8751.016485 0.0002 FIRE: 7 03:44:28 -8751.016485 0.0002 FIRE: 8 03:44:28 -8751.016485 0.0001 FIRE: 9 03:44:28 -8751.016485 0.0001 FIRE: 10 03:44:28 -8751.016485 0.0001 FIRE: 11 03:44:28 -8751.016485 0.0001 FIRE: 12 03:44:28 -8751.016485 0.0001 FIRE: 13 03:44:28 -8751.016485 0.0001 FIRE: 14 03:44:28 -8751.016485 0.0001 FIRE: 15 03:44:28 -8751.016485 0.0000 FIRE: 16 03:44:28 -8751.016485 0.0000 FIRE: 17 03:44:28 -8751.016485 0.0000 FIRE: 18 03:44:28 -8751.016485 0.0000 FIRE: 19 03:44:28 -8751.016485 0.0000 Optimization terminated successfully. Current function value: -371.583476 Iterations: 232 Function evaluations: 495 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -371.583476159 Vacancy Formation Energy (unrelaxed): 12.2327489185 Unrelaxed Cell Volume: 9826.98229796 Relaxed Cell Volume: 9583.66272786 Relaxation Volume: 243.319570102 Relaxed Cell Vector: [18.923681743200774, 4.18721348188139e-07, 18.923681099608423, 1.7697729965925439e-06, 2.0769504043342323e-06, 26.762103190323273] Unrelaxed Cell Vector: [21.419371560229997, 0.0, 21.419371560229997, 0.0, 0.0, 21.419371560229997] Relaxed Cell: [[1.89236817e+01 0.00000000e+00 0.00000000e+00] [4.18721348e-07 1.89236811e+01 0.00000000e+00] [1.76977300e-06 2.07695040e-06 2.67621032e+01]] Unrelaxed Cell: [[21.41937156 0. 0. ] [ 0. 21.41937156 0. ] [ 0. 0. 21.41937156]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [12.232748918310335, 12.2327489182926, 12.232748918462676] Formation Energy By Size: [-127.03606202634683, -229.11823231367725, -371.58347615924504] Relaxation Volume By Size: [89.005975714736, 153.42204400020455, 243.31957010244878] [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: [12.23274892 12.23274892] Fitting Results: (array([1.22327489e+01, 5.26225977e-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: [-127.03606203 -229.11823231] Fitting Results: (array([ -369.3409937 , 30288.11645888]), 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: [ 89.00597571 153.422044 ] Fitting Results: (array([ 241.90565428, -19112.45982096]), 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: [12.23274892 12.23274892] Fitting Results: (array([ 1.22327489e+01, -9.92166237e-08]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-229.11823231 -371.58347616] Fitting Results: (array([ -613.88656805, 83109.96051992]), 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: [153.422044 243.3195701] Fitting Results: (array([ 396.21614993, -52443.52688081]), 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: [12.23274892 12.23274892 12.23274892] Fitting Results: (array([ 1.22327489e+01, -2.50646554e-08]), array([9.07470274e-21]), 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: [-127.03606203 -229.11823231 -371.58347616] Fitting Results: (array([ -478.97018087, 45620.39581443]), array([2319.55064811]), 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: [ 89.00597571 153.422044 243.3195701 ] Fitting Results: (array([ 311.08267478, -28787.26842457]), array([923.58139796]), 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: [12.23274892 12.23274892 12.23274892] Fitting Results: (array([ 1.22327489e+01, -6.59565222e-07, 2.70488472e-06]), 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: [-127.03606203 -229.11823231 -371.58347616] Fitting Results: (array([-8.70264993e+02, 3.66408120e+05, -1.36752252e+06]), 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: [ 89.00597571 153.422044 243.3195701 ] Fitting Results: (array([ 5.57993282e+02, -2.31207258e+05, 8.62919225e+05]), 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: [12.23274892 12.23274892 12.23274892] Fitting Results: (array([ 1.22327489e+01, -3.54832595e-07, 6.34094329e-06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-127.03606203 -229.11823231 -371.58347616] Fitting Results: (array([-7.99915565e+02, 2.12342874e+05, -3.20582340e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ 89.00597571 153.422044 243.3195701 ] Fitting Results: (array([ 5.13602150e+02, -1.33990678e+05, 2.02290391e+06]), 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: [12.23274892 12.23274892 12.23274892] Fitting Results: (array([ 1.22327489e+01, -2.54255410e-07, 2.05482799e-05]), 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: [-127.03606203 -229.11823231 -371.58347616] Fitting Results: (array([-7.54107654e+02, 1.61493548e+05, -1.03886998e+07]), 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: [ 89.00597571 153.422044 243.3195701 ] Fitting Results: (array([ 4.84696939e+02, -1.01904288e+05, 6.55536468e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([12.23274891826824, 12.23274891875194]) list([12.232748918485086]) list([12.232748919259038]) list([12.232748919119894]) list([12.23274891902929])] Formation Energy Fits By Size: [list([-369.34099369737277, -613.886568054069]) list([-478.9701808741256]) list([-870.2649927828627]) list([-799.915565471613]) list([-754.10765426777])] Relaxation Volume Fits By Size: [list([241.90565428244156, 396.21614992988776]) list([311.08267478331646]) list([557.9932824635003]) list([513.602149949776]) list([484.69693871856066])] [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" 12.23274891875194 "source-unit" "eV" "source-std-uncert-value" 2.7292709817084507e-07 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.0599102228899997 "source-unit" "angstrom" } "host-b" { "source-value" 3.0599102228899997 "source-unit" "angstrom" } "host-c" { "source-value" 3.0599102228899997 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 12.232748918300766 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.0599102228899997 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.0599102228899997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.0599102228899997 "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" [ "Cr" ] } } { "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" -613.886568054069 "source-unit" "eV" "source-std-uncert-value" 256.3784247287937 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.0599102228899997 "source-unit" "angstrom" } "host-b" { "source-value" 3.0599102228899997 "source-unit" "angstrom" } "host-c" { "source-value" 3.0599102228899997 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 12.232748918300766 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.0599102228899997 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.0599102228899997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.0599102228899997 "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" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 396.21614992988776 "source-unit" "angstrom^3" "source-std-uncert-value" 161.77713253449812 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.0599102228899997 "source-unit" "angstrom" } "host-b" { "source-value" 3.0599102228899997 "source-unit" "angstrom" } "host-c" { "source-value" 3.0599102228899997 "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" [ "Cr" ] } } ]