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 EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Fe__MO_681088298208_000 [2.865952417254448] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.32976209 0. 0. ] [ 0. 14.32976209 0. ] [ 0. 0. 14.32976209]] Unrelaxed Cell Vector: [14.32976208627224, 0.0, 14.32976208627224, 0.0, 0.0, 14.32976208627224] Unrelaxed Cell Energy: -1072.4995065910687 Energy of Unrelaxed Cell With Vacancy: -1072.4995065910687 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:57 -1066.442238* 0.2559 FIRE: 1 15:57:57 -1066.450620* 0.2386 FIRE: 2 15:57:57 -1066.465485* 0.2054 FIRE: 3 15:57:57 -1066.483616* 0.1714 FIRE: 4 15:57:57 -1066.501447* 0.1310 FIRE: 5 15:57:57 -1066.516053* 0.0866 FIRE: 6 15:57:57 -1066.525806* 0.0613 FIRE: 7 15:57:57 -1066.530459* 0.0503 FIRE: 8 15:57:57 -1066.530543* 0.0650 FIRE: 9 15:57:57 -1066.530732* 0.0634 FIRE: 10 15:57:57 -1066.531093* 0.0601 FIRE: 11 15:57:57 -1066.531595* 0.0554 FIRE: 12 15:57:57 -1066.532193* 0.0493 FIRE: 13 15:57:57 -1066.532836* 0.0421 FIRE: 14 15:57:57 -1066.533471* 0.0341 FIRE: 15 15:57:57 -1066.534048* 0.0255 FIRE: 16 15:57:57 -1066.534571* 0.0158 FIRE: 17 15:57:57 -1066.534964* 0.0082 FIRE: 18 15:57:57 -1066.535163* 0.0071 FIRE: 19 15:57:57 -1066.535147* 0.0127 FIRE: 20 15:57:57 -1066.535154* 0.0125 FIRE: 21 15:57:57 -1066.535168* 0.0120 FIRE: 22 15:57:57 -1066.535187* 0.0114 FIRE: 23 15:57:57 -1066.535210* 0.0105 FIRE: 24 15:57:57 -1066.535236* 0.0094 FIRE: 25 15:57:57 -1066.535264* 0.0082 FIRE: 26 15:57:57 -1066.535292* 0.0068 FIRE: 27 15:57:57 -1066.535321* 0.0052 FIRE: 28 15:57:57 -1066.535348* 0.0033 FIRE: 29 15:57:57 -1066.535369* 0.0025 FIRE: 30 15:57:57 -1066.535382* 0.0022 FIRE: 31 15:57:57 -1066.535384* 0.0030 FIRE: 32 15:57:57 -1066.535384* 0.0030 FIRE: 33 15:57:57 -1066.535385* 0.0029 FIRE: 34 15:57:57 -1066.535386* 0.0028 FIRE: 35 15:57:57 -1066.535386* 0.0027 FIRE: 36 15:57:57 -1066.535387* 0.0025 FIRE: 37 15:57:57 -1066.535389* 0.0023 FIRE: 38 15:57:57 -1066.535390* 0.0020 FIRE: 39 15:57:57 -1066.535391* 0.0018 FIRE: 40 15:57:57 -1066.535392* 0.0015 FIRE: 41 15:57:57 -1066.535394* 0.0013 FIRE: 42 15:57:57 -1066.535395* 0.0010 FIRE: 43 15:57:57 -1066.535397* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673620 Iterations: 435 Function evaluations: 765 Current VFE: 1.6736202338497606 Energy of Supercell: -1072.4995065910687 Unrelaxed Cell Volume: 2942.503173466474 Current Relaxed Cell Volume: 2940.829214344465 Current Relaxation Volume: 1.6739591220089096 Current Cell: [[ 1.43270438e+01 0.00000000e+00 0.00000000e+00] [ 3.78474990e-07 1.43270442e+01 0.00000000e+00] [-4.37862184e-07 2.79914403e-07 1.43270447e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:00 -1066.535888* 0.0022 FIRE: 1 15:58:00 -1066.535889* 0.0021 FIRE: 2 15:58:00 -1066.535890* 0.0018 FIRE: 3 15:58:00 -1066.535892* 0.0015 FIRE: 4 15:58:00 -1066.535894* 0.0011 FIRE: 5 15:58:00 -1066.535896* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673613 Iterations: 147 Function evaluations: 329 Current VFE: 1.6736129839284786 Energy of Supercell: -1072.4995065910687 Unrelaxed Cell Volume: 2942.503173466474 Current Relaxed Cell Volume: 2940.8212563738102 Current Relaxation Volume: 1.6819170926637526 Current Cell: [[ 1.43270316e+01 0.00000000e+00 0.00000000e+00] [ 3.87334704e-07 1.43270311e+01 0.00000000e+00] [-4.43964353e-07 2.78133455e-07 1.43270312e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:02 -1066.535896* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673613 Iterations: 101 Function evaluations: 252 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:03 -1066.535896* 0.0008 FIRE: 1 15:58:03 -1066.535896* 0.0008 FIRE: 2 15:58:03 -1066.535896* 0.0007 FIRE: 3 15:58:03 -1066.535897* 0.0006 FIRE: 4 15:58:03 -1066.535897* 0.0006 FIRE: 5 15:58:03 -1066.535898* 0.0005 FIRE: 6 15:58:03 -1066.535899* 0.0004 FIRE: 7 15:58:03 -1066.535899* 0.0003 FIRE: 8 15:58:03 -1066.535899* 0.0001 FIRE: 9 15:58:03 -1066.535899* 0.0001 FIRE: 10 15:58:03 -1066.535899* 0.0001 FIRE: 11 15:58:03 -1066.535899* 0.0001 FIRE: 12 15:58:03 -1066.535899* 0.0001 FIRE: 13 15:58:03 -1066.535899* 0.0001 FIRE: 14 15:58:03 -1066.535899* 0.0001 FIRE: 15 15:58:03 -1066.535899* 0.0001 FIRE: 16 15:58:03 -1066.535899* 0.0000 FIRE: 17 15:58:03 -1066.535899* 0.0000 FIRE: 18 15:58:03 -1066.535899* 0.0000 FIRE: 19 15:58:03 -1066.535899* 0.0000 FIRE: 20 15:58:03 -1066.535899* 0.0000 Optimization terminated successfully. Current function value: 1.673609 Iterations: 194 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.6736090702618185 Vacancy Formation Energy (unrelaxed): 1.7672710166255001 Unrelaxed Cell Volume: 2942.503173466474 Relaxed Cell Volume: 2940.8212563738102 Relaxation Volume: 1.6819170926637526 Relaxed Cell Vector: [14.327020360097569, 3.9395457447690335e-07, 14.327020513199834, -4.533176982618814e-07, 2.76424587818214e-07, 14.327020245802078] Unrelaxed Cell Vector: [14.32976208627224, 0.0, 14.32976208627224, 0.0, 0.0, 14.32976208627224] Relaxed Cell: [[ 1.43270204e+01 0.00000000e+00 0.00000000e+00] [ 3.93954574e-07 1.43270205e+01 0.00000000e+00] [-4.53317698e-07 2.76424588e-07 1.43270202e+01]] Unrelaxed Cell: [[14.32976209 0. 0. ] [ 0. 14.32976209 0. ] [ 0. 0. 14.32976209]] Supercell Size: 6 Unrelaxed Cell: [[17.1957145 0. 0. ] [ 0. 17.1957145 0. ] [ 0. 0. 17.1957145]] Unrelaxed Cell Vector: [17.195714503526688, 0.0, 17.195714503526688, 0.0, 0.0, 17.195714503526688] Unrelaxed Cell Energy: -1853.2791473893262 Energy of Unrelaxed Cell With Vacancy: -1853.2791473893262 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:05 -1847.221878* 0.2559 FIRE: 1 15:58:05 -1847.230261* 0.2386 FIRE: 2 15:58:05 -1847.245126* 0.2054 FIRE: 3 15:58:05 -1847.263257* 0.1714 FIRE: 4 15:58:05 -1847.281088* 0.1310 FIRE: 5 15:58:05 -1847.295695* 0.0866 FIRE: 6 15:58:05 -1847.305452* 0.0613 FIRE: 7 15:58:05 -1847.310110* 0.0503 FIRE: 8 15:58:05 -1847.310191* 0.0649 FIRE: 9 15:58:05 -1847.310380* 0.0633 FIRE: 10 15:58:05 -1847.310740* 0.0600 FIRE: 11 15:58:05 -1847.311241* 0.0553 FIRE: 12 15:58:05 -1847.311839* 0.0493 FIRE: 13 15:58:05 -1847.312483* 0.0421 FIRE: 14 15:58:05 -1847.313121* 0.0341 FIRE: 15 15:58:05 -1847.313705* 0.0255 FIRE: 16 15:58:05 -1847.314240* 0.0158 FIRE: 17 15:58:05 -1847.314655* 0.0083 FIRE: 18 15:58:05 -1847.314891* 0.0072 FIRE: 19 15:58:05 -1847.314929* 0.0126 FIRE: 20 15:58:05 -1847.314937* 0.0123 FIRE: 21 15:58:05 -1847.314953* 0.0119 FIRE: 22 15:58:05 -1847.314975* 0.0112 FIRE: 23 15:58:05 -1847.315002* 0.0103 FIRE: 24 15:58:05 -1847.315033* 0.0092 FIRE: 25 15:58:05 -1847.315066* 0.0080 FIRE: 26 15:58:05 -1847.315100* 0.0066 FIRE: 27 15:58:05 -1847.315135* 0.0050 FIRE: 28 15:58:05 -1847.315170* 0.0039 FIRE: 29 15:58:05 -1847.315201* 0.0029 FIRE: 30 15:58:05 -1847.315225* 0.0017 FIRE: 31 15:58:05 -1847.315239* 0.0031 FIRE: 32 15:58:05 -1847.315245* 0.0046 FIRE: 33 15:58:05 -1847.315246* 0.0046 FIRE: 34 15:58:05 -1847.315247* 0.0044 FIRE: 35 15:58:05 -1847.315249* 0.0043 FIRE: 36 15:58:05 -1847.315252* 0.0040 FIRE: 37 15:58:05 -1847.315255* 0.0037 FIRE: 38 15:58:05 -1847.315258* 0.0033 FIRE: 39 15:58:05 -1847.315262* 0.0029 FIRE: 40 15:58:05 -1847.315266* 0.0025 FIRE: 41 15:58:05 -1847.315270* 0.0022 FIRE: 42 15:58:05 -1847.315275* 0.0019 FIRE: 43 15:58:05 -1847.315279* 0.0015 FIRE: 44 15:58:05 -1847.315283* 0.0011 FIRE: 45 15:58:05 -1847.315287* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673577 Iterations: 316 Function evaluations: 598 Current VFE: 1.6735770429449985 Energy of Supercell: -1853.2791473893262 Unrelaxed Cell Volume: 5084.645483750071 Current Relaxed Cell Volume: 5082.9722268694495 Current Relaxation Volume: 1.6732568806219206 Current Cell: [[ 1.71938270e+01 0.00000000e+00 0.00000000e+00] [ 2.21545512e-06 1.71938266e+01 0.00000000e+00] [-6.24072297e-07 -1.25902353e-06 1.71938305e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:09 -1847.315572* 0.0017 FIRE: 1 15:58:09 -1847.315573* 0.0016 FIRE: 2 15:58:09 -1847.315575* 0.0015 FIRE: 3 15:58:09 -1847.315578* 0.0013 FIRE: 4 15:58:09 -1847.315581* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673569 Iterations: 132 Function evaluations: 306 Current VFE: 1.6735685173118782 Energy of Supercell: -1853.2791473893262 Unrelaxed Cell Volume: 5084.645483750071 Current Relaxed Cell Volume: 5082.968454100455 Current Relaxation Volume: 1.6770296496160881 Current Cell: [[ 1.71938239e+01 0.00000000e+00 0.00000000e+00] [ 2.23558541e-06 1.71938235e+01 0.00000000e+00] [-6.39534754e-07 -1.24796447e-06 1.71938239e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:11 -1847.315581* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673569 Iterations: 111 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:13 -1847.315581* 0.0010 FIRE: 1 15:58:13 -1847.315581* 0.0010 FIRE: 2 15:58:13 -1847.315582* 0.0009 FIRE: 3 15:58:13 -1847.315584* 0.0008 FIRE: 4 15:58:13 -1847.315586* 0.0007 FIRE: 5 15:58:13 -1847.315588* 0.0006 FIRE: 6 15:58:13 -1847.315589* 0.0005 FIRE: 7 15:58:13 -1847.315591* 0.0004 FIRE: 8 15:58:13 -1847.315593* 0.0003 FIRE: 9 15:58:13 -1847.315594* 0.0001 FIRE: 10 15:58:13 -1847.315594* 0.0001 FIRE: 11 15:58:13 -1847.315594* 0.0001 FIRE: 12 15:58:13 -1847.315594* 0.0001 FIRE: 13 15:58:13 -1847.315594* 0.0001 FIRE: 14 15:58:13 -1847.315594* 0.0001 FIRE: 15 15:58:13 -1847.315594* 0.0001 FIRE: 16 15:58:13 -1847.315594* 0.0001 FIRE: 17 15:58:13 -1847.315594* 0.0001 FIRE: 18 15:58:13 -1847.315594* 0.0001 FIRE: 19 15:58:13 -1847.315594* 0.0000 FIRE: 20 15:58:13 -1847.315594* 0.0000 Optimization terminated successfully. Current function value: 1.673555 Iterations: 190 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.6735553110197543 Vacancy Formation Energy (unrelaxed): 1.7672710166264096 Unrelaxed Cell Volume: 5084.645483750071 Relaxed Cell Volume: 5082.968454100455 Relaxation Volume: 1.6770296496160881 Relaxed Cell Vector: [17.19381196320804, 2.2792471605347816e-06, 17.193811802793476, -6.380590634214922e-07, -1.2620122611122817e-06, 17.193811086258588] Unrelaxed Cell Vector: [17.195714503526688, 0.0, 17.195714503526688, 0.0, 0.0, 17.195714503526688] Relaxed Cell: [[ 1.71938120e+01 0.00000000e+00 0.00000000e+00] [ 2.27924716e-06 1.71938118e+01 0.00000000e+00] [-6.38059063e-07 -1.26201226e-06 1.71938111e+01]] Unrelaxed Cell: [[17.1957145 0. 0. ] [ 0. 17.1957145 0. ] [ 0. 0. 17.1957145]] Supercell Size: 7 Unrelaxed Cell: [[20.06166692 0. 0. ] [ 0. 20.06166692 0. ] [ 0. 0. 20.06166692]] Unrelaxed Cell Vector: [20.061666920781136, 0.0, 20.061666920781136, 0.0, 0.0, 20.061666920781136] Unrelaxed Cell Energy: -2942.9386460868636 Energy of Unrelaxed Cell With Vacancy: -2942.9386460868636 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:16 -2936.881377* 0.2559 FIRE: 1 15:58:16 -2936.889760* 0.2386 FIRE: 2 15:58:16 -2936.904625* 0.2054 FIRE: 3 15:58:16 -2936.922756* 0.1714 FIRE: 4 15:58:16 -2936.940587* 0.1310 FIRE: 5 15:58:16 -2936.955194* 0.0866 FIRE: 6 15:58:16 -2936.964951* 0.0613 FIRE: 7 15:58:16 -2936.969609* 0.0503 FIRE: 8 15:58:16 -2936.969691* 0.0649 FIRE: 9 15:58:16 -2936.969879* 0.0633 FIRE: 10 15:58:16 -2936.970240* 0.0600 FIRE: 11 15:58:16 -2936.970740* 0.0553 FIRE: 12 15:58:16 -2936.971338* 0.0493 FIRE: 13 15:58:16 -2936.971982* 0.0421 FIRE: 14 15:58:16 -2936.972620* 0.0341 FIRE: 15 15:58:16 -2936.973204* 0.0255 FIRE: 16 15:58:16 -2936.973739* 0.0158 FIRE: 17 15:58:16 -2936.974155* 0.0083 FIRE: 18 15:58:16 -2936.974393* 0.0073 FIRE: 19 15:58:16 -2936.974438* 0.0126 FIRE: 20 15:58:16 -2936.974447* 0.0123 FIRE: 21 15:58:16 -2936.974463* 0.0119 FIRE: 22 15:58:16 -2936.974485* 0.0112 FIRE: 23 15:58:16 -2936.974514* 0.0103 FIRE: 24 15:58:16 -2936.974546* 0.0092 FIRE: 25 15:58:16 -2936.974582* 0.0080 FIRE: 26 15:58:16 -2936.974617* 0.0066 FIRE: 27 15:58:16 -2936.974656* 0.0050 FIRE: 28 15:58:16 -2936.974694* 0.0038 FIRE: 29 15:58:16 -2936.974730* 0.0028 FIRE: 30 15:58:16 -2936.974760* 0.0018 FIRE: 31 15:58:16 -2936.974781* 0.0031 FIRE: 32 15:58:16 -2936.974796* 0.0047 FIRE: 33 15:58:16 -2936.974807* 0.0056 FIRE: 34 15:58:16 -2936.974821* 0.0056 FIRE: 35 15:58:16 -2936.974839* 0.0047 FIRE: 36 15:58:16 -2936.974861* 0.0031 FIRE: 37 15:58:16 -2936.974880* 0.0022 FIRE: 38 15:58:16 -2936.974887* 0.0015 FIRE: 39 15:58:16 -2936.974888* 0.0014 FIRE: 40 15:58:16 -2936.974890* 0.0012 FIRE: 41 15:58:16 -2936.974892* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673573 Iterations: 332 Function evaluations: 608 Current VFE: 1.6735733382515718 Energy of Supercell: -2942.9386460868636 Unrelaxed Cell Volume: 8074.2287079920125 Current Relaxed Cell Volume: 8072.542640585782 Current Relaxation Volume: 1.6860674062309045 Current Cell: [[ 2.00602708e+01 0.00000000e+00 0.00000000e+00] [-1.34169809e-06 2.00602715e+01 0.00000000e+00] [ 6.70759315e-07 7.71451102e-07 2.00602689e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:22 -2936.975075* 0.0010 FIRE: 1 15:58:22 -2936.975076* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673572 Iterations: 134 Function evaluations: 311 Current VFE: 1.6735719969437923 Energy of Supercell: -2942.9386460868636 Unrelaxed Cell Volume: 8074.2287079920125 Current Relaxed Cell Volume: 8072.542510507363 Current Relaxation Volume: 1.6861974846497105 Current Cell: [[ 2.00602707e+01 0.00000000e+00 0.00000000e+00] [-1.39480999e-06 2.00602712e+01 0.00000000e+00] [ 6.80536181e-07 7.82700664e-07 2.00602690e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:24 -2936.975076* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673572 Iterations: 119 Function evaluations: 289 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:27 -2936.975076* 0.0009 FIRE: 1 15:58:27 -2936.975077* 0.0008 FIRE: 2 15:58:27 -2936.975079* 0.0007 FIRE: 3 15:58:27 -2936.975081* 0.0006 FIRE: 4 15:58:27 -2936.975083* 0.0005 FIRE: 5 15:58:27 -2936.975085* 0.0003 FIRE: 6 15:58:27 -2936.975086* 0.0004 FIRE: 7 15:58:27 -2936.975086* 0.0004 FIRE: 8 15:58:27 -2936.975086* 0.0004 FIRE: 9 15:58:27 -2936.975086* 0.0004 FIRE: 10 15:58:27 -2936.975086* 0.0004 FIRE: 11 15:58:27 -2936.975086* 0.0003 FIRE: 12 15:58:27 -2936.975087* 0.0003 FIRE: 13 15:58:27 -2936.975087* 0.0003 FIRE: 14 15:58:27 -2936.975087* 0.0002 FIRE: 15 15:58:27 -2936.975087* 0.0002 FIRE: 16 15:58:27 -2936.975087* 0.0001 FIRE: 17 15:58:27 -2936.975087* 0.0001 FIRE: 18 15:58:27 -2936.975087* 0.0001 FIRE: 19 15:58:27 -2936.975087* 0.0001 FIRE: 20 15:58:27 -2936.975087* 0.0001 Optimization terminated successfully. Current function value: 1.673561 Iterations: 146 Function evaluations: 383 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.6735607520749909 Vacancy Formation Energy (unrelaxed): 1.7672710166311845 Unrelaxed Cell Volume: 8074.2287079920125 Relaxed Cell Volume: 8072.542510507363 Relaxation Volume: 1.6861974846497105 Relaxed Cell Vector: [20.060270309030876, -1.4273839831385355e-06, 20.06027047379156, 6.857058972621949e-07, 7.954758798606915e-07, 20.06026889861745] Unrelaxed Cell Vector: [20.061666920781136, 0.0, 20.061666920781136, 0.0, 0.0, 20.061666920781136] Relaxed Cell: [[ 2.00602703e+01 0.00000000e+00 0.00000000e+00] [-1.42738398e-06 2.00602705e+01 0.00000000e+00] [ 6.85705897e-07 7.95475880e-07 2.00602689e+01]] Unrelaxed Cell: [[20.06166692 0. 0. ] [ 0. 20.06166692 0. ] [ 0. 0. 20.06166692]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.7672710166255001, 1.7672710166264096, 1.7672710166311845] Formation Energy By Size: [1.6736090702618185, 1.6735553110197543, 1.6735607520749909] Relaxation Volume By Size: [1.6819170926637526, 1.6770296496160881, 1.6861974846497105] [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: [1.76727102 1.76727102] Fitting Results: (array([ 1.76727102e+00, -2.69914421e-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: [1.67360907 1.67355531] Fitting Results: (array([1.67348147, 0.01595054]), 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: [1.68191709 1.67702965] Fitting Results: (array([1.67031613, 1.45012046]), 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: [1.76727102 1.76727102] Fitting Results: (array([ 1.76727102e+00, -2.78557182e-09]), 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: [1.67355531 1.67356075] Fitting Results: (array([ 1.67357001, -0.00317415]), 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: [1.67702965 1.68619748] Fitting Results: (array([ 1.70179002, -5.34824065]), 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: [1.76727102 1.76727102 1.76727102] Fitting Results: (array([ 1.76727102e+00, -1.00009428e-09]), array([5.2608795e-24]), 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: [1.67360907 1.67355531 1.67356075] Fitting Results: (array([1.67352116, 0.01039933]), array([3.04064483e-10]), 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: [1.68191709 1.67702965 1.68619748] Fitting Results: (array([ 1.6844258 , -0.52319897]), array([3.8422463e-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: [1.76727102 1.76727102 1.76727102] Fitting Results: (array([ 1.76727102e+00, -1.62773373e-08, 6.51270990e-08]), 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: [1.67360907 1.67355531 1.67356075] Fitting Results: (array([ 1.67366283, -0.10574517, 0.49512562]), 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: [1.68191709 1.67702965 1.68619748] Fitting Results: (array([ 1.73478685, -41.80973159, 176.00506127]), 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: [1.76727102 1.76727102 1.76727102] Fitting Results: (array([ 1.76727102e+00, -8.94011077e-09, 1.52674618e-07]), 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: [1.67360907 1.67355531 1.67356075] Fitting Results: (array([ 1.67363736, -0.04996426, 1.16070141]), 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: [1.68191709 1.67702965 1.68619748] Fitting Results: (array([ 1.72573262, -21.98098093, 412.60098986]), 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: [1.76727102 1.76727102 1.76727102] Fitting Results: (array([ 1.76727102e+00, -6.51845477e-09, 4.94753010e-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: [1.67360907 1.67355531 1.67356075] Fitting Results: (array([ 1.67362077, -0.03155373, 3.76133587]), 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: [1.68191709 1.67702965 1.68619748] Fitting Results: (array([ 1.71983698, -15.43648994, 1337.06299356]), 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: [[1.767271016627659, 1.7672710166393057], [1.7672710166328804], [1.767271016651515], [1.7672710166481647], [1.7672710166459837]] Formation Energy Fits By Size: [[1.673481465907029, 1.6735700061531882], [1.6735211582843885], [1.6736628306048074], [1.673637359869433], [1.6736207746429594]] Relaxation Volume Fits By Size: [[1.6703161289462198, 1.701790022974612], [1.6844257992140081], [1.7347868473592163], [1.7257326233112982], [1.7198369805596998]] [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" 1.7672710166393057 "source-unit" "eV" "source-std-uncert-value" 1.1244868801447672e-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" 2.865952417254448 "source-unit" "angstrom" } "host-b" { "source-value" 2.865952417254448 "source-unit" "angstrom" } "host-c" { "source-value" 2.865952417254448 "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" 4.289998026364473 "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" 2.865952417254448 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.865952417254448 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.865952417254448 "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" 1.6735700061531882 "source-unit" "eV" "source-std-uncert-value" 9.350307958972641e-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" 2.865952417254448 "source-unit" "angstrom" } "host-b" { "source-value" 2.865952417254448 "source-unit" "angstrom" } "host-c" { "source-value" 2.865952417254448 "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" 4.289998026364473 "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" 2.865952417254448 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.865952417254448 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.865952417254448 "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" 1.701790022974612 "source-unit" "angstrom^3" "source-std-uncert-value" 0.03300019143874443 } "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" 2.865952417254448 "source-unit" "angstrom" } "host-b" { "source-value" 2.865952417254448 "source-unit" "angstrom" } "host-c" { "source-value" 2.865952417254448 "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" ] } } ]