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: Au fcc MorseEIP_GuthikondaElliott_2011_AuCd__MO_703849496106_001 [4.08271253109] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.33085012 0. 0. ] [ 0. 16.33085012 0. ] [ 0. 0. 16.33085012]] Unrelaxed Cell Vector: [16.33085012436, 0.0, 16.33085012436, 0.0, 0.0, 16.33085012436] Unrelaxed Cell Energy: -1011.08821337 Energy of Unrelaxed Cell With Vacancy: -1011.08821337 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:15:33 -1003.189087 0.5149 FIRE: 1 22:15:33 -1003.222447 0.4305 FIRE: 2 22:15:34 -1003.267640 0.2773 FIRE: 3 22:15:34 -1003.297871 0.0895 FIRE: 4 22:15:34 -1003.302164 0.1069 FIRE: 5 22:15:34 -1003.303525 0.1020 FIRE: 6 22:15:34 -1003.305962 0.0926 FIRE: 7 22:15:35 -1003.308971 0.0790 FIRE: 8 22:15:35 -1003.311952 0.0621 FIRE: 9 22:15:35 -1003.314358 0.0430 FIRE: 10 22:15:35 -1003.315850 0.0230 FIRE: 11 22:15:35 -1003.316452 0.0405 FIRE: 12 22:15:35 -1003.316525 0.0597 FIRE: 13 22:15:36 -1003.316595 0.0589 FIRE: 14 22:15:36 -1003.316729 0.0571 FIRE: 15 22:15:36 -1003.316919 0.0546 FIRE: 16 22:15:36 -1003.317153 0.0512 FIRE: 17 22:15:36 -1003.317417 0.0471 FIRE: 18 22:15:36 -1003.317696 0.0424 FIRE: 19 22:15:37 -1003.317972 0.0371 FIRE: 20 22:15:37 -1003.318258 0.0308 FIRE: 21 22:15:37 -1003.318533 0.0234 FIRE: 22 22:15:37 -1003.318771 0.0150 FIRE: 23 22:15:37 -1003.318955 0.0138 FIRE: 24 22:15:37 -1003.319087 0.0169 FIRE: 25 22:15:38 -1003.319196 0.0193 FIRE: 26 22:15:38 -1003.319324 0.0199 FIRE: 27 22:15:38 -1003.319503 0.0181 FIRE: 28 22:15:38 -1003.319723 0.0167 FIRE: 29 22:15:38 -1003.319917 0.0122 FIRE: 30 22:15:38 -1003.319973 0.0050 FIRE: 31 22:15:38 -1003.319976 0.0048 FIRE: 32 22:15:38 -1003.319982 0.0046 FIRE: 33 22:15:39 -1003.319990 0.0043 FIRE: 34 22:15:39 -1003.319999 0.0039 FIRE: 35 22:15:39 -1003.320009 0.0035 FIRE: 36 22:15:39 -1003.320019 0.0030 FIRE: 37 22:15:39 -1003.320028 0.0027 FIRE: 38 22:15:39 -1003.320037 0.0025 FIRE: 39 22:15:40 -1003.320045 0.0025 FIRE: 40 22:15:40 -1003.320053 0.0023 FIRE: 41 22:15:40 -1003.320059 0.0020 FIRE: 42 22:15:40 -1003.320064 0.0015 FIRE: 43 22:15:40 -1003.320067 0.0017 FIRE: 44 22:15:40 -1003.320067 0.0022 FIRE: 45 22:15:41 -1003.320067 0.0021 FIRE: 46 22:15:41 -1003.320068 0.0021 FIRE: 47 22:15:41 -1003.320068 0.0019 FIRE: 48 22:15:41 -1003.320068 0.0018 FIRE: 49 22:15:41 -1003.320069 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.818315 Iterations: 362 Function evaluations: 648 Current VFE: 3.81831516425 Energy of Supercell: -1011.08821337 Unrelaxed Cell Volume: 4355.38327759 Current Relaxed Cell Volume: 4353.89733717 Current Relaxation Volume: 1.48594042224 Current Cell: [[ 1.63289921e+01 0.00000000e+00 0.00000000e+00] [-2.96735313e-07 1.63289939e+01 0.00000000e+00] [ 1.38308490e-06 4.24640061e-07 1.63289920e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:26 -1003.320335 0.0022 FIRE: 1 22:18:26 -1003.320336 0.0019 FIRE: 2 22:18:27 -1003.320337 0.0013 FIRE: 3 22:18:27 -1003.320338 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.818312 Iterations: 150 Function evaluations: 331 Current VFE: 3.81831222445 Energy of Supercell: -1011.08821337 Unrelaxed Cell Volume: 4355.38327759 Current Relaxed Cell Volume: 4353.89439942 Current Relaxation Volume: 1.48887816813 Current Cell: [[ 1.63289889e+01 0.00000000e+00 0.00000000e+00] [-2.93377480e-07 1.63289896e+01 0.00000000e+00] [ 1.42109407e-06 4.35680025e-07 1.63289885e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:45 -1003.320338 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.818312 Iterations: 100 Function evaluations: 264 Step Time Energy fmax FIRE: 0 22:20:50 -1003.320338 0.0007 FIRE: 1 22:20:50 -1003.320338 0.0006 FIRE: 2 22:20:50 -1003.320338 0.0005 FIRE: 3 22:20:50 -1003.320339 0.0004 FIRE: 4 22:20:50 -1003.320339 0.0002 FIRE: 5 22:20:51 -1003.320339 0.0002 FIRE: 6 22:20:51 -1003.320339 0.0002 FIRE: 7 22:20:51 -1003.320339 0.0002 FIRE: 8 22:20:51 -1003.320339 0.0001 FIRE: 9 22:20:51 -1003.320339 0.0001 FIRE: 10 22:20:51 -1003.320339 0.0001 FIRE: 11 22:20:51 -1003.320339 0.0001 FIRE: 12 22:20:52 -1003.320339 0.0001 FIRE: 13 22:20:52 -1003.320339 0.0001 FIRE: 14 22:20:52 -1003.320339 0.0001 FIRE: 15 22:20:52 -1003.320339 0.0000 FIRE: 16 22:20:52 -1003.320339 0.0000 FIRE: 17 22:20:52 -1003.320339 0.0001 FIRE: 18 22:20:53 -1003.320339 0.0001 FIRE: 19 22:20:53 -1003.320339 0.0001 Optimization terminated successfully. Current function value: 3.818311 Iterations: 185 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 3.81831088044 Vacancy Formation Energy (unrelaxed): 3.94956332943 Unrelaxed Cell Volume: 4355.38327759 Relaxed Cell Volume: 4353.89439942 Relaxation Volume: 1.48887816813 Relaxed Cell Vector: [16.328984590003323, -2.8856464812307395e-07, 16.328985834095683, 1.4727034154906154e-06, 4.449113400352858e-07, 16.32898472876821] Unrelaxed Cell Vector: [16.33085012436, 0.0, 16.33085012436, 0.0, 0.0, 16.33085012436] Relaxed Cell: [[ 1.63289846e+01 0.00000000e+00 0.00000000e+00] [-2.88564648e-07 1.63289858e+01 0.00000000e+00] [ 1.47270342e-06 4.44911340e-07 1.63289847e+01]] Unrelaxed Cell: [[16.33085012 0. 0. ] [ 0. 16.33085012 0. ] [ 0. 0. 16.33085012]] Supercell Size: 5 Unrelaxed Cell: [[20.41356266 0. 0. ] [ 0. 20.41356266 0. ] [ 0. 0. 20.41356266]] Unrelaxed Cell Vector: [20.41356265545, 0.0, 20.41356265545, 0.0, 0.0, 20.41356265545] Unrelaxed Cell Energy: -1974.78166674 Energy of Unrelaxed Cell With Vacancy: -1974.78166674 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:36 -1966.882540 0.5149 FIRE: 1 22:22:37 -1966.915900 0.4305 FIRE: 2 22:22:37 -1966.961093 0.2773 FIRE: 3 22:22:37 -1966.991319 0.0895 FIRE: 4 22:22:38 -1966.995607 0.1070 FIRE: 5 22:22:38 -1966.996971 0.1021 FIRE: 6 22:22:38 -1966.999413 0.0927 FIRE: 7 22:22:39 -1967.002432 0.0791 FIRE: 8 22:22:39 -1967.005426 0.0622 FIRE: 9 22:22:39 -1967.007846 0.0431 FIRE: 10 22:22:40 -1967.009349 0.0231 FIRE: 11 22:22:40 -1967.009950 0.0406 FIRE: 12 22:22:40 -1967.010005 0.0598 FIRE: 13 22:22:41 -1967.010073 0.0589 FIRE: 14 22:22:41 -1967.010204 0.0572 FIRE: 15 22:22:41 -1967.010392 0.0546 FIRE: 16 22:22:41 -1967.010623 0.0513 FIRE: 17 22:22:42 -1967.010885 0.0472 FIRE: 18 22:22:42 -1967.011161 0.0425 FIRE: 19 22:22:42 -1967.011438 0.0372 FIRE: 20 22:22:42 -1967.011726 0.0309 FIRE: 21 22:22:43 -1967.012008 0.0235 FIRE: 22 22:22:43 -1967.012260 0.0151 FIRE: 23 22:22:43 -1967.012468 0.0134 FIRE: 24 22:22:43 -1967.012634 0.0165 FIRE: 25 22:22:44 -1967.012786 0.0190 FIRE: 26 22:22:44 -1967.012966 0.0196 FIRE: 27 22:22:44 -1967.013202 0.0179 FIRE: 28 22:22:45 -1967.013487 0.0168 FIRE: 29 22:22:45 -1967.013754 0.0121 FIRE: 30 22:22:45 -1967.013897 0.0048 FIRE: 31 22:22:45 -1967.013868 0.0097 FIRE: 32 22:22:46 -1967.013879 0.0092 FIRE: 33 22:22:46 -1967.013899 0.0084 FIRE: 34 22:22:46 -1967.013926 0.0072 FIRE: 35 22:22:46 -1967.013954 0.0058 FIRE: 36 22:22:47 -1967.013979 0.0044 FIRE: 37 22:22:47 -1967.014000 0.0029 FIRE: 38 22:22:47 -1967.014013 0.0026 FIRE: 39 22:22:47 -1967.014022 0.0036 FIRE: 40 22:22:48 -1967.014028 0.0044 FIRE: 41 22:22:48 -1967.014034 0.0046 FIRE: 42 22:22:48 -1967.014045 0.0041 FIRE: 43 22:22:49 -1967.014059 0.0035 FIRE: 44 22:22:49 -1967.014070 0.0022 FIRE: 45 22:22:49 -1967.014071 0.0021 FIRE: 46 22:22:50 -1967.014071 0.0021 FIRE: 47 22:22:50 -1967.014072 0.0020 FIRE: 48 22:22:50 -1967.014073 0.0018 FIRE: 49 22:22:50 -1967.014075 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.817890 Iterations: 372 Function evaluations: 664 Current VFE: 3.81789043007 Energy of Supercell: -1974.78166674 Unrelaxed Cell Volume: 8506.60796404 Current Relaxed Cell Volume: 8505.12129716 Current Relaxation Volume: 1.48666687847 Current Cell: [[ 2.04123696e+01 0.00000000e+00 0.00000000e+00] [ 9.02516670e-07 2.04123734e+01 0.00000000e+00] [-2.16154689e-06 6.76246832e-07 2.04123772e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:27:54 -1967.014213 0.0019 FIRE: 1 22:27:54 -1967.014214 0.0017 FIRE: 2 22:27:55 -1967.014217 0.0013 FIRE: 3 22:27:55 -1967.014219 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.817884 Iterations: 154 Function evaluations: 343 Current VFE: 3.81788414777 Energy of Supercell: -1974.78166674 Unrelaxed Cell Volume: 8506.60796404 Current Relaxed Cell Volume: 8505.11902609 Current Relaxation Volume: 1.48893794912 Current Cell: [[ 2.04123711e+01 0.00000000e+00 0.00000000e+00] [ 9.30136224e-07 2.04123719e+01 0.00000000e+00] [-2.12913600e-06 6.92360124e-07 2.04123717e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:43 -1967.014219 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.817884 Iterations: 100 Function evaluations: 257 Step Time Energy fmax FIRE: 0 22:32:39 -1967.014219 0.0009 FIRE: 1 22:32:39 -1967.014220 0.0009 FIRE: 2 22:32:39 -1967.014221 0.0007 FIRE: 3 22:32:39 -1967.014222 0.0006 FIRE: 4 22:32:40 -1967.014223 0.0004 FIRE: 5 22:32:40 -1967.014224 0.0003 FIRE: 6 22:32:40 -1967.014225 0.0002 FIRE: 7 22:32:41 -1967.014225 0.0003 FIRE: 8 22:32:41 -1967.014225 0.0003 FIRE: 9 22:32:41 -1967.014225 0.0003 FIRE: 10 22:32:41 -1967.014225 0.0003 FIRE: 11 22:32:42 -1967.014225 0.0003 FIRE: 12 22:32:42 -1967.014226 0.0003 FIRE: 13 22:32:42 -1967.014226 0.0002 FIRE: 14 22:32:42 -1967.014226 0.0002 FIRE: 15 22:32:43 -1967.014226 0.0002 FIRE: 16 22:32:43 -1967.014226 0.0001 FIRE: 17 22:32:43 -1967.014226 0.0001 FIRE: 18 22:32:43 -1967.014226 0.0000 FIRE: 19 22:32:44 -1967.014226 0.0001 Optimization terminated successfully. Current function value: 3.817877 Iterations: 195 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 3.81787743397 Vacancy Formation Energy (unrelaxed): 3.9495633335 Unrelaxed Cell Volume: 8506.60796404 Relaxed Cell Volume: 8505.11902609 Relaxation Volume: 1.48893794912 Relaxed Cell Vector: [20.412367350072586, 9.51737750919798e-07, 20.41236663820841, -2.119303014262163e-06, 7.152427633365804e-07, 20.412367770463245] Unrelaxed Cell Vector: [20.41356265545, 0.0, 20.41356265545, 0.0, 0.0, 20.41356265545] Relaxed Cell: [[ 2.04123674e+01 0.00000000e+00 0.00000000e+00] [ 9.51737751e-07 2.04123666e+01 0.00000000e+00] [-2.11930301e-06 7.15242763e-07 2.04123678e+01]] Unrelaxed Cell: [[20.41356266 0. 0. ] [ 0. 20.41356266 0. ] [ 0. 0. 20.41356266]] Supercell Size: 6 Unrelaxed Cell: [[24.49627519 0. 0. ] [ 0. 24.49627519 0. ] [ 0. 0. 24.49627519]] Unrelaxed Cell Vector: [24.496275186540004, 0.0, 24.496275186540004, 0.0, 0.0, 24.496275186540004] Unrelaxed Cell Energy: -3412.42272013 Energy of Unrelaxed Cell With Vacancy: -3412.42272013 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:35:50 -3404.523593 0.5149 FIRE: 1 22:35:50 -3404.556954 0.4305 FIRE: 2 22:35:50 -3404.602146 0.2773 FIRE: 3 22:35:51 -3404.632372 0.0895 FIRE: 4 22:35:51 -3404.636660 0.1070 FIRE: 5 22:35:51 -3404.638023 0.1021 FIRE: 6 22:35:51 -3404.640466 0.0927 FIRE: 7 22:35:52 -3404.643484 0.0791 FIRE: 8 22:35:52 -3404.646477 0.0622 FIRE: 9 22:35:52 -3404.648896 0.0431 FIRE: 10 22:35:52 -3404.650399 0.0231 FIRE: 11 22:35:53 -3404.651000 0.0406 FIRE: 12 22:35:53 -3404.651059 0.0598 FIRE: 13 22:35:53 -3404.651127 0.0589 FIRE: 14 22:35:53 -3404.651259 0.0572 FIRE: 15 22:35:54 -3404.651447 0.0546 FIRE: 16 22:35:54 -3404.651679 0.0513 FIRE: 17 22:35:54 -3404.651942 0.0472 FIRE: 18 22:35:55 -3404.652219 0.0425 FIRE: 19 22:35:55 -3404.652496 0.0372 FIRE: 20 22:35:55 -3404.652786 0.0309 FIRE: 21 22:35:56 -3404.653067 0.0235 FIRE: 22 22:35:56 -3404.653319 0.0151 FIRE: 23 22:35:56 -3404.653524 0.0134 FIRE: 24 22:35:56 -3404.653688 0.0165 FIRE: 25 22:35:57 -3404.653836 0.0190 FIRE: 26 22:35:57 -3404.654012 0.0196 FIRE: 27 22:35:57 -3404.654246 0.0179 FIRE: 28 22:35:58 -3404.654533 0.0168 FIRE: 29 22:35:58 -3404.654809 0.0122 FIRE: 30 22:35:58 -3404.654970 0.0041 FIRE: 31 22:35:59 -3404.654967 0.0097 FIRE: 32 22:35:59 -3404.654979 0.0093 FIRE: 33 22:35:59 -3404.655001 0.0085 FIRE: 34 22:35:59 -3404.655030 0.0073 FIRE: 35 22:36:00 -3404.655061 0.0059 FIRE: 36 22:36:00 -3404.655091 0.0045 FIRE: 37 22:36:00 -3404.655117 0.0029 FIRE: 38 22:36:01 -3404.655137 0.0026 FIRE: 39 22:36:01 -3404.655154 0.0037 FIRE: 40 22:36:01 -3404.655168 0.0044 FIRE: 41 22:36:02 -3404.655185 0.0046 FIRE: 42 22:36:02 -3404.655205 0.0041 FIRE: 43 22:36:02 -3404.655228 0.0035 FIRE: 44 22:36:03 -3404.655248 0.0022 FIRE: 45 22:36:03 -3404.655256 0.0026 FIRE: 46 22:36:03 -3404.655256 0.0025 FIRE: 47 22:36:04 -3404.655258 0.0024 FIRE: 48 22:36:04 -3404.655259 0.0022 FIRE: 49 22:36:04 -3404.655261 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.817814 Iterations: 289 Function evaluations: 539 Current VFE: 3.81781444062 Energy of Supercell: -3412.42272013 Unrelaxed Cell Volume: 14699.4185619 Current Relaxed Cell Volume: 14697.9338613 Current Relaxation Volume: 1.48470056321 Current Cell: [[ 2.44954513e+01 0.00000000e+00 0.00000000e+00] [ 1.60271424e-06 2.44954510e+01 0.00000000e+00] [ 4.32865116e-07 -2.64598653e-07 2.44954490e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:41:36 -3404.655342 0.0020 FIRE: 1 22:41:36 -3404.655344 0.0017 FIRE: 2 22:41:37 -3404.655348 0.0014 FIRE: 3 22:41:37 -3404.655352 0.0011 FIRE: 4 22:41:37 -3404.655356 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.817800 Iterations: 143 Function evaluations: 318 Current VFE: 3.81780037896 Energy of Supercell: -3412.42272013 Unrelaxed Cell Volume: 14699.4185619 Current Relaxed Cell Volume: 14697.9291472 Current Relaxation Volume: 1.48941463637 Current Cell: [[ 2.44954479e+01 0.00000000e+00 0.00000000e+00] [ 1.58386633e-06 2.44954477e+01 0.00000000e+00] [ 4.32153320e-07 -2.71993429e-07 2.44954479e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:45:10 -3404.655356 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.817800 Iterations: 125 Function evaluations: 290 Step Time Energy fmax FIRE: 0 22:48:13 -3404.655356 0.0009 FIRE: 1 22:48:13 -3404.655357 0.0008 FIRE: 2 22:48:13 -3404.655359 0.0006 FIRE: 3 22:48:13 -3404.655361 0.0006 FIRE: 4 22:48:14 -3404.655363 0.0006 FIRE: 5 22:48:14 -3404.655366 0.0005 FIRE: 6 22:48:14 -3404.655368 0.0004 FIRE: 7 22:48:15 -3404.655371 0.0003 FIRE: 8 22:48:15 -3404.655373 0.0003 FIRE: 9 22:48:15 -3404.655375 0.0002 FIRE: 10 22:48:16 -3404.655376 0.0002 FIRE: 11 22:48:16 -3404.655377 0.0002 FIRE: 12 22:48:16 -3404.655377 0.0002 FIRE: 13 22:48:17 -3404.655377 0.0001 FIRE: 14 22:48:17 -3404.655377 0.0001 FIRE: 15 22:48:17 -3404.655377 0.0001 FIRE: 16 22:48:18 -3404.655377 0.0001 FIRE: 17 22:48:18 -3404.655377 0.0001 FIRE: 18 22:48:18 -3404.655377 0.0001 FIRE: 19 22:48:19 -3404.655377 0.0001 Optimization terminated successfully. Current function value: 3.817780 Iterations: 185 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 3.81777972247 Vacancy Formation Energy (unrelaxed): 3.94956333351 Unrelaxed Cell Volume: 14699.4185619 Relaxed Cell Volume: 14697.9291472 Relaxation Volume: 1.48941463637 Relaxed Cell Vector: [24.495443559317387, 1.6102399842525592e-06, 24.495445720761104, 4.3110638467698765e-07, -2.739291902002937e-07, 24.49544346929237] Unrelaxed Cell Vector: [24.496275186540004, 0.0, 24.496275186540004, 0.0, 0.0, 24.496275186540004] Relaxed Cell: [[ 2.44954436e+01 0.00000000e+00 0.00000000e+00] [ 1.61023998e-06 2.44954457e+01 0.00000000e+00] [ 4.31106385e-07 -2.73929190e-07 2.44954435e+01]] Unrelaxed Cell: [[24.49627519 0. 0. ] [ 0. 24.49627519 0. ] [ 0. 0. 24.49627519]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [3.9495633294300205, 3.949563333497508, 3.9495633335122875] Formation Energy By Size: [3.8183108804444146, 3.8178774339692154, 3.817779722468458] Relaxation Volume By Size: [1.488878168134761, 1.488937949121464, 1.4894146363749314] [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: [3.94956333 3.94956333] Fitting Results: (array([ 3.94956334e+00, -5.33441023e-07]), 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: [3.81831088 3.81787743] Fitting Results: (array([3.81742267, 0.05684544]), 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: [1.48887817 1.48893795] Fitting Results: (array([ 1.48900067, -0.00784013]), 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: [3.94956333 3.94956333] Fitting Results: (array([ 3.94956333e+00, -4.38534071e-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: [3.81787743 3.81777972] Fitting Results: (array([3.8176455 , 0.02899132]), 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: [1.48893795 1.48941464] Fitting Results: (array([ 1.49006943, -0.14143468]), 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: [3.94956333 3.94956333 3.94956333] Fitting Results: (array([ 3.94956334e+00, -3.98903081e-07]), array([9.70901402e-19]), 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: [3.81831088 3.81787743 3.81777972] Fitting Results: (array([3.81752067, 0.0497622 ]), array([2.69123029e-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: [1.48887817 1.48893795 1.48941464] Fitting Results: (array([ 1.48947072, -0.04181295]), array([6.19084055e-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: [3.94956333 3.94956333 3.94956333] Fitting Results: (array([ 3.94956333e+00, 2.29016156e-06, -9.33548777e-06]), 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: [3.81831088 3.81787743 3.81777972] Fitting Results: (array([ 3.81782554, -0.09181363, 0.49150154]), 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: [1.48887817 1.48893795 1.48941464] Fitting Results: (array([ 1.49093293, -0.72084221, 2.35735104]), 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: [3.94956333 3.94956333 3.94956333] Fitting Results: (array([ 3.94956333e+00, 1.02039979e-06, -1.80455556e-05]), 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: [3.81831088 3.81787743 3.81777972] Fitting Results: (array([ 3.81777311, -0.02496229, 0.95007551]), 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: [1.48887817 1.48893795 1.48941464] Fitting Results: (array([ 1.49068145, -0.40020826, 4.55677415]), 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: [3.94956333 3.94956333 3.94956333] Fitting Results: (array([ 3.94956333e+00, 6.03305159e-07, -4.81162346e-05]), 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: [3.81831088 3.81787743 3.81777972] Fitting Results: (array([ 3.81773933e+00, -3.00279166e-03, 2.53325846e+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: [1.48887817 1.48893795 1.48941464] Fitting Results: (array([ 1.49051943, -0.2948856 , 12.15007278]), 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([3.9495633377650337, 3.9495633335325895]) list([3.9495633359035582]) list([3.9495633301129986]) list([3.94956333110889]) list([3.9495633317505052])] Formation Energy Fits By Size: [list([3.8174226704542504, 3.8176455033740124]) list([3.817520674826866]) list([3.8178255405674597]) list([3.8177731081439363]) list([3.817739327761277])] Relaxation Volume Fits By Size: [list([1.4890006701566927, 1.4900694265582661]) list([1.4894707209944509]) list([1.4909329251078813]) list([1.4906814475059558]) list([1.4905194292536643])] [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" 3.9495633335325895 "source-unit" "eV" "source-std-uncert-value" 2.065648760546156e-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" 4.08271253109 "source-unit" "angstrom" } "host-b" { "source-value" 4.08271253109 "source-unit" "angstrom" } "host-c" { "source-value" 4.08271253109 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.949563333469431 "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" 4.08271253109 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08271253109 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08271253109 "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" [ "Au" ] } } { "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" 3.8176455033740124 "source-unit" "eV" "source-std-uncert-value" 0.00018121832548855066 } "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" 4.08271253109 "source-unit" "angstrom" } "host-b" { "source-value" 4.08271253109 "source-unit" "angstrom" } "host-c" { "source-value" 4.08271253109 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.949563333469431 "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" 4.08271253109 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08271253109 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08271253109 "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" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.4900694265582661 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006447120933598788 } "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" 4.08271253109 "source-unit" "angstrom" } "host-b" { "source-value" 4.08271253109 "source-unit" "angstrom" } "host-c" { "source-value" 4.08271253109 "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" [ "Au" ] } } ]