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: Fe bcc Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 [2.8296494334936138] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.14824717 0. 0. ] [ 0. 14.14824717 0. ] [ 0. 0. 14.14824717]] Unrelaxed Cell Vector: [14.14824716746807, 0.0, 14.14824716746807, 0.0, 0.0, 14.14824716746807] Unrelaxed Cell Energy: -1093.892193065189 Energy of Unrelaxed Cell With Vacancy: -1093.892193065189 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:06:41 -1087.402656* 0.2953 FIRE: 1 16:06:41 -1087.411978* 0.2720 FIRE: 2 16:06:41 -1087.427805* 0.2269 FIRE: 3 16:06:41 -1087.445446* 0.1636 FIRE: 4 16:06:41 -1087.459982* 0.0888 FIRE: 5 16:06:41 -1087.468093* 0.0553 FIRE: 6 16:06:41 -1087.469072* 0.0561 FIRE: 7 16:06:41 -1087.469231* 0.0544 FIRE: 8 16:06:41 -1087.469529* 0.0509 FIRE: 9 16:06:41 -1087.469929* 0.0460 FIRE: 10 16:06:41 -1087.470381* 0.0397 FIRE: 11 16:06:41 -1087.470830* 0.0323 FIRE: 12 16:06:41 -1087.471226* 0.0241 FIRE: 13 16:06:41 -1087.471526* 0.0154 FIRE: 14 16:06:41 -1087.471720* 0.0081 FIRE: 15 16:06:41 -1087.471771* 0.0095 FIRE: 16 16:06:41 -1087.471774* 0.0094 FIRE: 17 16:06:41 -1087.471780* 0.0092 FIRE: 18 16:06:41 -1087.471788* 0.0088 FIRE: 19 16:06:41 -1087.471798* 0.0083 FIRE: 20 16:06:41 -1087.471810* 0.0077 FIRE: 21 16:06:41 -1087.471823* 0.0071 FIRE: 22 16:06:41 -1087.471836* 0.0063 FIRE: 23 16:06:41 -1087.471850* 0.0054 FIRE: 24 16:06:41 -1087.471864* 0.0043 FIRE: 25 16:06:41 -1087.471877* 0.0030 FIRE: 26 16:06:41 -1087.471887* 0.0024 FIRE: 27 16:06:41 -1087.471893* 0.0030 FIRE: 28 16:06:41 -1087.471894* 0.0033 FIRE: 29 16:06:41 -1087.471894* 0.0033 FIRE: 30 16:06:41 -1087.471895* 0.0032 FIRE: 31 16:06:41 -1087.471895* 0.0031 FIRE: 32 16:06:41 -1087.471896* 0.0030 FIRE: 33 16:06:41 -1087.471897* 0.0028 FIRE: 34 16:06:41 -1087.471898* 0.0026 FIRE: 35 16:06:41 -1087.471899* 0.0024 FIRE: 36 16:06:41 -1087.471900* 0.0022 FIRE: 37 16:06:41 -1087.471902* 0.0019 FIRE: 38 16:06:41 -1087.471903* 0.0016 FIRE: 39 16:06:41 -1087.471904* 0.0013 FIRE: 40 16:06:41 -1087.471905* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.044677 Iterations: 346 Function evaluations: 628 Current VFE: 2.044676919418407 Energy of Supercell: -1093.892193065189 Unrelaxed Cell Volume: 2832.09563588405 Current Relaxed Cell Volume: 2831.59887132717 Current Relaxation Volume: 0.4967645568799526 Current Cell: [[ 1.41474201e+01 0.00000000e+00 0.00000000e+00] [-8.79062454e-07 1.41474199e+01 0.00000000e+00] [-2.05817200e-08 -2.53512873e-07 1.41474196e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:21 -1087.471947* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.044677 Iterations: 116 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:38 -1087.471947* 0.0009 FIRE: 1 16:07:38 -1087.471948* 0.0008 FIRE: 2 16:07:38 -1087.471948* 0.0008 FIRE: 3 16:07:38 -1087.471949* 0.0006 FIRE: 4 16:07:38 -1087.471950* 0.0005 FIRE: 5 16:07:38 -1087.471950* 0.0003 FIRE: 6 16:07:38 -1087.471951* 0.0002 FIRE: 7 16:07:38 -1087.471951* 0.0002 FIRE: 8 16:07:38 -1087.471951* 0.0002 FIRE: 9 16:07:38 -1087.471951* 0.0001 FIRE: 10 16:07:39 -1087.471951* 0.0001 FIRE: 11 16:07:39 -1087.471951* 0.0001 FIRE: 12 16:07:39 -1087.471951* 0.0001 FIRE: 13 16:07:39 -1087.471951* 0.0001 FIRE: 14 16:07:39 -1087.471951* 0.0001 FIRE: 15 16:07:39 -1087.471951* 0.0001 FIRE: 16 16:07:39 -1087.471951* 0.0001 FIRE: 17 16:07:39 -1087.471951* 0.0000 FIRE: 18 16:07:39 -1087.471951* 0.0001 FIRE: 19 16:07:39 -1087.471951* 0.0001 FIRE: 20 16:07:39 -1087.471951* 0.0001 Optimization terminated successfully. Current function value: 2.044673 Iterations: 166 Function evaluations: 397 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.044673439776716 Vacancy Formation Energy (unrelaxed): 2.1139681232998555 Unrelaxed Cell Volume: 2832.09563588405 Relaxed Cell Volume: 2831.59887132717 Relaxation Volume: 0.4967645568799526 Relaxed Cell Vector: [14.14741925046505, -8.79162196550369e-07, 14.147419354691891, -2.0862256267296044e-08, -2.6098712917466145e-07, 14.147419416095872] Unrelaxed Cell Vector: [14.14824716746807, 0.0, 14.14824716746807, 0.0, 0.0, 14.14824716746807] Relaxed Cell: [[ 1.41474193e+01 0.00000000e+00 0.00000000e+00] [-8.79162197e-07 1.41474194e+01 0.00000000e+00] [-2.08622563e-08 -2.60987129e-07 1.41474194e+01]] Unrelaxed Cell: [[14.14824717 0. 0. ] [ 0. 14.14824717 0. ] [ 0. 0. 14.14824717]] Supercell Size: 6 Unrelaxed Cell: [[16.9778966 0. 0. ] [ 0. 16.9778966 0. ] [ 0. 0. 16.9778966]] Unrelaxed Cell Vector: [16.97789660096168, 0.0, 16.97789660096168, 0.0, 0.0, 16.97789660096168] Unrelaxed Cell Energy: -1890.2457096169376 Energy of Unrelaxed Cell With Vacancy: -1890.2457096169376 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:03 -1883.756173* 0.2909 FIRE: 1 16:08:03 -1883.765395* 0.2683 FIRE: 2 16:08:03 -1883.781056* 0.2242 FIRE: 3 16:08:03 -1883.798532* 0.1624 FIRE: 4 16:08:03 -1883.812975* 0.0892 FIRE: 5 16:08:03 -1883.821110* 0.0564 FIRE: 6 16:08:03 -1883.822225* 0.0533 FIRE: 7 16:08:03 -1883.822382* 0.0517 FIRE: 8 16:08:03 -1883.822677* 0.0484 FIRE: 9 16:08:03 -1883.823072* 0.0437 FIRE: 10 16:08:03 -1883.823517* 0.0377 FIRE: 11 16:08:04 -1883.823959* 0.0307 FIRE: 12 16:08:04 -1883.824346* 0.0229 FIRE: 13 16:08:04 -1883.824637* 0.0146 FIRE: 14 16:08:04 -1883.824821* 0.0082 FIRE: 15 16:08:04 -1883.824864* 0.0095 FIRE: 16 16:08:04 -1883.824867* 0.0094 FIRE: 17 16:08:04 -1883.824873* 0.0091 FIRE: 18 16:08:04 -1883.824881* 0.0088 FIRE: 19 16:08:04 -1883.824892* 0.0083 FIRE: 20 16:08:04 -1883.824904* 0.0077 FIRE: 21 16:08:04 -1883.824917* 0.0070 FIRE: 22 16:08:04 -1883.824931* 0.0063 FIRE: 23 16:08:04 -1883.824946* 0.0054 FIRE: 24 16:08:04 -1883.824961* 0.0043 FIRE: 25 16:08:04 -1883.824976* 0.0032 FIRE: 26 16:08:04 -1883.824988* 0.0024 FIRE: 27 16:08:04 -1883.824996* 0.0031 FIRE: 28 16:08:04 -1883.825001* 0.0036 FIRE: 29 16:08:04 -1883.825003* 0.0038 FIRE: 30 16:08:04 -1883.825003* 0.0038 FIRE: 31 16:08:04 -1883.825004* 0.0037 FIRE: 32 16:08:04 -1883.825005* 0.0036 FIRE: 33 16:08:05 -1883.825007* 0.0034 FIRE: 34 16:08:05 -1883.825008* 0.0032 FIRE: 35 16:08:05 -1883.825010* 0.0030 FIRE: 36 16:08:05 -1883.825012* 0.0028 FIRE: 37 16:08:05 -1883.825014* 0.0025 FIRE: 38 16:08:05 -1883.825016* 0.0021 FIRE: 39 16:08:05 -1883.825018* 0.0016 FIRE: 40 16:08:05 -1883.825020* 0.0011 FIRE: 41 16:08:05 -1883.825021* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.045095 Iterations: 336 Function evaluations: 623 Current VFE: 2.0450954364857807 Energy of Supercell: -1890.2457096169376 Unrelaxed Cell Volume: 4893.861258807642 Current Relaxed Cell Volume: 4893.368526316322 Current Relaxation Volume: 0.4927324913205666 Current Cell: [[ 1.69773269e+01 0.00000000e+00 0.00000000e+00] [-5.39310405e-08 1.69773268e+01 0.00000000e+00] [-6.64807011e-07 -1.23907918e-07 1.69773266e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:44 -1883.825045* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.045095 Iterations: 101 Function evaluations: 263 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:02 -1883.825045* 0.0009 FIRE: 1 16:09:02 -1883.825046* 0.0008 FIRE: 2 16:09:02 -1883.825047* 0.0007 FIRE: 3 16:09:02 -1883.825048* 0.0006 FIRE: 4 16:09:02 -1883.825049* 0.0005 FIRE: 5 16:09:02 -1883.825050* 0.0005 FIRE: 6 16:09:02 -1883.825051* 0.0004 FIRE: 7 16:09:02 -1883.825051* 0.0002 FIRE: 8 16:09:03 -1883.825051* 0.0001 FIRE: 9 16:09:03 -1883.825051* 0.0001 FIRE: 10 16:09:03 -1883.825051* 0.0001 FIRE: 11 16:09:03 -1883.825051* 0.0001 FIRE: 12 16:09:03 -1883.825051* 0.0001 FIRE: 13 16:09:03 -1883.825051* 0.0001 FIRE: 14 16:09:03 -1883.825051* 0.0001 FIRE: 15 16:09:03 -1883.825051* 0.0001 FIRE: 16 16:09:03 -1883.825051* 0.0001 FIRE: 17 16:09:03 -1883.825051* 0.0001 FIRE: 18 16:09:04 -1883.825051* 0.0001 FIRE: 19 16:09:04 -1883.825051* 0.0000 FIRE: 20 16:09:04 -1883.825051* 0.0000 Optimization terminated successfully. Current function value: 2.045089 Iterations: 168 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.0450894107882505 Vacancy Formation Energy (unrelaxed): 2.1139681232973544 Unrelaxed Cell Volume: 4893.861258807642 Relaxed Cell Volume: 4893.368526316322 Relaxation Volume: 0.4927324913205666 Relaxed Cell Vector: [16.977326319715225, -5.523204841099504e-08, 16.977325455128735, -6.647587104100102e-07, -1.260408940283602e-07, 16.97732545089513] Unrelaxed Cell Vector: [16.97789660096168, 0.0, 16.97789660096168, 0.0, 0.0, 16.97789660096168] Relaxed Cell: [[ 1.69773263e+01 0.00000000e+00 0.00000000e+00] [-5.52320484e-08 1.69773255e+01 0.00000000e+00] [-6.64758710e-07 -1.26040894e-07 1.69773255e+01]] Unrelaxed Cell: [[16.9778966 0. 0. ] [ 0. 16.9778966 0. ] [ 0. 0. 16.9778966]] Supercell Size: 7 Unrelaxed Cell: [[19.80754603 0. 0. ] [ 0. 19.80754603 0. ] [ 0. 0. 19.80754603]] Unrelaxed Cell Vector: [19.807546034455296, 0.0, 19.807546034455296, 0.0, 0.0, 19.807546034455296] Unrelaxed Cell Energy: -3001.6401777707474 Energy of Unrelaxed Cell With Vacancy: -3001.6401777707474 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:34 -2995.150641* 0.2909 FIRE: 1 16:09:34 -2995.159844* 0.2683 FIRE: 2 16:09:34 -2995.175472* 0.2242 FIRE: 3 16:09:34 -2995.192911* 0.1624 FIRE: 4 16:09:34 -2995.207327* 0.0891 FIRE: 5 16:09:34 -2995.215453* 0.0563 FIRE: 6 16:09:34 -2995.216582* 0.0534 FIRE: 7 16:09:34 -2995.216739* 0.0517 FIRE: 8 16:09:34 -2995.217034* 0.0484 FIRE: 9 16:09:34 -2995.217429* 0.0437 FIRE: 10 16:09:35 -2995.217874* 0.0377 FIRE: 11 16:09:35 -2995.218316* 0.0306 FIRE: 12 16:09:35 -2995.218702* 0.0228 FIRE: 13 16:09:35 -2995.218994* 0.0145 FIRE: 14 16:09:35 -2995.219178* 0.0083 FIRE: 15 16:09:35 -2995.219222* 0.0097 FIRE: 16 16:09:35 -2995.219225* 0.0096 FIRE: 17 16:09:35 -2995.219231* 0.0093 FIRE: 18 16:09:35 -2995.219240* 0.0089 FIRE: 19 16:09:35 -2995.219250* 0.0085 FIRE: 20 16:09:35 -2995.219263* 0.0079 FIRE: 21 16:09:36 -2995.219276* 0.0072 FIRE: 22 16:09:36 -2995.219290* 0.0064 FIRE: 23 16:09:36 -2995.219305* 0.0055 FIRE: 24 16:09:36 -2995.219320* 0.0044 FIRE: 25 16:09:36 -2995.219334* 0.0032 FIRE: 26 16:09:36 -2995.219346* 0.0025 FIRE: 27 16:09:36 -2995.219355* 0.0032 FIRE: 28 16:09:37 -2995.219359* 0.0037 FIRE: 29 16:09:37 -2995.219362* 0.0039 FIRE: 30 16:09:37 -2995.219362* 0.0038 FIRE: 31 16:09:37 -2995.219363* 0.0037 FIRE: 32 16:09:37 -2995.219364* 0.0036 FIRE: 33 16:09:37 -2995.219366* 0.0035 FIRE: 34 16:09:37 -2995.219368* 0.0033 FIRE: 35 16:09:37 -2995.219370* 0.0030 FIRE: 36 16:09:37 -2995.219372* 0.0028 FIRE: 37 16:09:38 -2995.219374* 0.0025 FIRE: 38 16:09:38 -2995.219376* 0.0021 FIRE: 39 16:09:38 -2995.219379* 0.0017 FIRE: 40 16:09:38 -2995.219381* 0.0012 FIRE: 41 16:09:38 -2995.219382* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.045211 Iterations: 297 Function evaluations: 550 Current VFE: 2.045210975255486 Energy of Supercell: -3001.6401777707474 Unrelaxed Cell Volume: 7771.27042486584 Current Relaxed Cell Volume: 7770.770090229898 Current Relaxation Volume: 0.5003346359417264 Current Cell: [[ 1.98071211e+01 0.00000000e+00 0.00000000e+00] [-2.95165316e-07 1.98071211e+01 0.00000000e+00] [ 3.74047073e-07 2.00912908e-07 1.98071207e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:22 -2995.219398* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.045211 Iterations: 103 Function evaluations: 265 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:42 -2995.219398* 0.0009 FIRE: 1 16:10:42 -2995.219399* 0.0009 FIRE: 2 16:10:42 -2995.219400* 0.0008 FIRE: 3 16:10:43 -2995.219401* 0.0007 FIRE: 4 16:10:43 -2995.219403* 0.0006 FIRE: 5 16:10:43 -2995.219405* 0.0005 FIRE: 6 16:10:43 -2995.219406* 0.0005 FIRE: 7 16:10:43 -2995.219407* 0.0003 FIRE: 8 16:10:43 -2995.219408* 0.0001 FIRE: 9 16:10:43 -2995.219408* 0.0003 FIRE: 10 16:10:44 -2995.219408* 0.0003 FIRE: 11 16:10:44 -2995.219408* 0.0003 FIRE: 12 16:10:44 -2995.219408* 0.0002 FIRE: 13 16:10:44 -2995.219409* 0.0002 FIRE: 14 16:10:44 -2995.219409* 0.0002 FIRE: 15 16:10:44 -2995.219409* 0.0001 FIRE: 16 16:10:44 -2995.219409* 0.0001 FIRE: 17 16:10:44 -2995.219409* 0.0001 FIRE: 18 16:10:44 -2995.219409* 0.0001 FIRE: 19 16:10:45 -2995.219409* 0.0001 FIRE: 20 16:10:45 -2995.219409* 0.0001 Optimization terminated successfully. Current function value: 2.045200 Iterations: 176 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.0452002866927614 Vacancy Formation Energy (unrelaxed): 2.113968123295763 Unrelaxed Cell Volume: 7771.27042486584 Relaxed Cell Volume: 7770.770090229898 Relaxation Volume: 0.5003346359417264 Relaxed Cell Vector: [19.807120342286808, -2.9315725847890916e-07, 19.807119653408712, 3.749500834085105e-07, 2.052900674438357e-07, 19.807120682533238] Unrelaxed Cell Vector: [19.807546034455296, 0.0, 19.807546034455296, 0.0, 0.0, 19.807546034455296] Relaxed Cell: [[ 1.98071203e+01 0.00000000e+00 0.00000000e+00] [-2.93157258e-07 1.98071197e+01 0.00000000e+00] [ 3.74950083e-07 2.05290067e-07 1.98071207e+01]] Unrelaxed Cell: [[19.80754603 0. 0. ] [ 0. 19.80754603 0. ] [ 0. 0. 19.80754603]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.1139681232998555, 2.1139681232973544, 2.113968123295763] Formation Energy By Size: [2.044673439776716, 2.0450894107882505, 2.0452002866927614] Relaxation Volume By Size: [0.4967645568799526, 0.4927324913205666, 0.5003346359417264] [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: [2.11396812 2.11396812] Fitting Results: (array([2.11396812e+00, 7.42008444e-10]), 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: [2.04467344 2.04508941] Fitting Results: (array([ 2.0456608 , -0.12341997]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.49676456 0.49273249] Fitting Results: (array([0.48719394, 1.19632714]), 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: [2.11396812 2.11396812] Fitting Results: (array([2.11396812e+00, 9.28401815e-10]), 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: [2.04508941 2.04520029] Fitting Results: (array([ 2.04538886, -0.06468169]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.49273249 0.50033464] Fitting Results: (array([ 0.51326427, -4.43486371]), 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: [2.11396812 2.11396812 2.11396812] Fitting Results: (array([2.11396812e+00, 7.96156538e-10]), array([2.89064363e-26]), 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: [2.04467344 2.04508941 2.04520029] Fitting Results: (array([ 2.04553889, -0.10637036]), array([2.86826499e-09]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.49676456 0.49273249 0.50033464] Fitting Results: (array([ 0.4988812, -0.4382048]), array([2.6361932e-05]), 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: [2.11396812 2.11396812 2.11396812] Fitting Results: (array([ 2.11396812e+00, 1.92859102e-09, -4.82758393e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.04467344 2.04508941 2.04520029] Fitting Results: (array([ 2.04510377, 0.25034798, -1.52069526]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.49676456 0.49273249 0.50033464] Fitting Results: (array([ 0.54059606, -34.63649773, 145.78779717]), 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: [2.11396812 2.11396812 2.11396812] Fitting Results: (array([ 2.11396812e+00, 1.38471486e-09, -1.13170945e-08]), 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: [2.04467344 2.04508941 2.04520029] Fitting Results: (array([ 2.045182 , 0.07902628, -3.56489958]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.49676456 0.49273249 0.50033464] Fitting Results: (array([ 0.53309631, -18.21202755, 341.76397536]), 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: [2.11396812 2.11396812 2.11396812] Fitting Results: (array([ 2.11396812e+00, 1.20520821e-09, -3.66738535e-08]), 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: [2.04467344 2.04508941 2.04520029] Fitting Results: (array([ 2.04523294, 0.02248145, -11.55231185]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.49676456 0.49273249 0.50033464] Fitting Results: (array([ 5.28212850e-01, -1.27911214e+01, 1.10751059e+03]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[2.1139681232939194, 2.113968123293056], [2.1139681232935326], [2.1139681232921506], [2.1139681232923992], [2.113968123292562]] Formation Energy Fits By Size: [[2.0456607995403586, 2.045388863034292], [2.045538891065007], [2.0451037683101907], [2.0451819973990513], [2.0452329361386132]] Relaxation Volume Fits By Size: [[0.48719393972800357, 0.5132642677383447], [0.49888120447087825], [0.5405960632330573], [0.5330963051606874], [0.5282128503130818]] [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" 2.113968123293056 "source-unit" "eV" "source-std-uncert-value" 1.0688562724681143e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.8296494334936138 "source-unit" "angstrom" } "host-b" { "source-value" 2.8296494334936138 "source-unit" "angstrom" } "host-c" { "source-value" 2.8296494334936138 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.3755687722608 "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" 2.8296494334936138 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8296494334936138 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8296494334936138 "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" [ "Fe" ] } } { "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" 2.045388863034292 "source-unit" "eV" "source-std-uncert-value" 0.0002852950176282918 } "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" 2.8296494334936138 "source-unit" "angstrom" } "host-b" { "source-value" 2.8296494334936138 "source-unit" "angstrom" } "host-c" { "source-value" 2.8296494334936138 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.3755687722608 "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" 2.8296494334936138 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8296494334936138 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8296494334936138 "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" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.5132642677383447 "source-unit" "angstrom^3" "source-std-uncert-value" 0.027344643341409305 } "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" 2.8296494334936138 "source-unit" "angstrom" } "host-b" { "source-value" 2.8296494334936138 "source-unit" "angstrom" } "host-c" { "source-value" 2.8296494334936138 "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" [ "Fe" ] } } ]