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 Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 [2.8780683577060704] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.39034179 0. 0. ] [ 0. 14.39034179 0. ] [ 0. 0. 14.39034179]] Unrelaxed Cell Vector: [14.390341788530352, 0.0, 14.390341788530352, 0.0, 0.0, 14.390341788530352] Unrelaxed Cell Energy: -959.0707621562929 Energy of Unrelaxed Cell With Vacancy: -959.0707621562929 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:06:45 -952.357554* 0.6434 FIRE: 1 14:06:45 -952.406202* 0.5956 FIRE: 2 14:06:45 -952.486520* 0.5003 FIRE: 3 14:06:46 -952.571117* 0.3648 FIRE: 4 14:06:46 -952.634125* 0.2012 FIRE: 5 14:06:46 -952.660878* 0.1128 FIRE: 6 14:06:46 -952.652980* 0.1557 FIRE: 7 14:06:46 -952.653936* 0.1512 FIRE: 8 14:06:46 -952.655731* 0.1424 FIRE: 9 14:06:46 -952.658148* 0.1295 FIRE: 10 14:06:46 -952.660899* 0.1129 FIRE: 11 14:06:46 -952.663666* 0.0932 FIRE: 12 14:06:46 -952.666147* 0.0711 FIRE: 13 14:06:46 -952.668099* 0.0528 FIRE: 14 14:06:47 -952.669466* 0.0333 FIRE: 15 14:06:47 -952.670006* 0.0261 FIRE: 16 14:06:47 -952.670024* 0.0256 FIRE: 17 14:06:47 -952.670059* 0.0247 FIRE: 18 14:06:47 -952.670108* 0.0233 FIRE: 19 14:06:47 -952.670170* 0.0216 FIRE: 20 14:06:47 -952.670239* 0.0197 FIRE: 21 14:06:47 -952.670314* 0.0177 FIRE: 22 14:06:47 -952.670388* 0.0155 FIRE: 23 14:06:47 -952.670466* 0.0128 FIRE: 24 14:06:47 -952.670541* 0.0114 FIRE: 25 14:06:47 -952.670606* 0.0108 FIRE: 26 14:06:48 -952.670650* 0.0098 FIRE: 27 14:06:48 -952.670668* 0.0082 FIRE: 28 14:06:48 -952.670664* 0.0076 FIRE: 29 14:06:48 -952.670665* 0.0076 FIRE: 30 14:06:48 -952.670668* 0.0074 FIRE: 31 14:06:48 -952.670672* 0.0072 FIRE: 32 14:06:48 -952.670677* 0.0069 FIRE: 33 14:06:48 -952.670682* 0.0065 FIRE: 34 14:06:48 -952.670688* 0.0061 FIRE: 35 14:06:48 -952.670694* 0.0056 FIRE: 36 14:06:48 -952.670701* 0.0050 FIRE: 37 14:06:49 -952.670707* 0.0043 FIRE: 38 14:06:49 -952.670713* 0.0034 FIRE: 39 14:06:49 -952.670717* 0.0023 FIRE: 40 14:06:49 -952.670719* 0.0021 FIRE: 41 14:06:49 -952.670718* 0.0031 FIRE: 42 14:06:49 -952.670718* 0.0031 FIRE: 43 14:06:49 -952.670718* 0.0030 FIRE: 44 14:06:49 -952.670719* 0.0029 FIRE: 45 14:06:49 -952.670719* 0.0028 FIRE: 46 14:06:49 -952.670719* 0.0026 FIRE: 47 14:06:49 -952.670720* 0.0024 FIRE: 48 14:06:50 -952.670720* 0.0022 FIRE: 49 14:06:50 -952.670720* 0.0019 FIRE: 50 14:06:50 -952.670721* 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: 2.563751 Iterations: 266 Function evaluations: 515 Current VFE: 2.5637505334158277 Energy of Supercell: -959.0707621562929 Unrelaxed Cell Volume: 2979.9798486493405 Current Relaxed Cell Volume: 2980.1699440710718 Current Relaxation Volume: -0.19009542173125737 Current Cell: [[ 1.43906479e+01 0.00000000e+00 0.00000000e+00] [ 4.82385281e-07 1.43906479e+01 0.00000000e+00] [ 2.14572182e-08 -1.01507935e-07 1.43906476e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:09:43 -952.670729* 0.0016 FIRE: 1 14:09:44 -952.670729* 0.0013 FIRE: 2 14:09:44 -952.670729* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.563750 Iterations: 107 Function evaluations: 264 Current VFE: 2.5637496254917096 Energy of Supercell: -959.0707621562929 Unrelaxed Cell Volume: 2979.9798486493405 Current Relaxed Cell Volume: 2980.1699142270827 Current Relaxation Volume: -0.1900655777421889 Current Cell: [[ 1.43906476e+01 0.00000000e+00 0.00000000e+00] [ 4.87661371e-07 1.43906477e+01 0.00000000e+00] [ 2.16919066e-08 -1.03252603e-07 1.43906478e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:11:17 -952.670729* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.563750 Iterations: 94 Function evaluations: 236 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:12:26 -952.670729* 0.0008 FIRE: 1 14:12:26 -952.670730* 0.0007 FIRE: 2 14:12:27 -952.670730* 0.0006 FIRE: 3 14:12:27 -952.670730* 0.0005 FIRE: 4 14:12:28 -952.670730* 0.0003 FIRE: 5 14:12:28 -952.670730* 0.0003 FIRE: 6 14:12:28 -952.670730* 0.0003 FIRE: 7 14:12:29 -952.670730* 0.0003 FIRE: 8 14:12:29 -952.670730* 0.0002 FIRE: 9 14:12:29 -952.670730* 0.0002 FIRE: 10 14:12:30 -952.670730* 0.0002 FIRE: 11 14:12:30 -952.670730* 0.0001 FIRE: 12 14:12:30 -952.670730* 0.0001 FIRE: 13 14:12:30 -952.670730* 0.0001 FIRE: 14 14:12:31 -952.670730* 0.0001 FIRE: 15 14:12:31 -952.670730* 0.0001 FIRE: 16 14:12:31 -952.670730* 0.0001 FIRE: 17 14:12:31 -952.670730* 0.0001 FIRE: 18 14:12:32 -952.670730* 0.0001 FIRE: 19 14:12:32 -952.670730* 0.0001 FIRE: 20 14:12:32 -952.670730* 0.0000 Optimization terminated successfully. Current function value: 2.563749 Iterations: 169 Function evaluations: 403 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.5637488502774204 Vacancy Formation Energy (unrelaxed): 2.8769249033015285 Unrelaxed Cell Volume: 2979.9798486493405 Relaxed Cell Volume: 2980.1699142270827 Relaxation Volume: -0.1900655777421889 Relaxed Cell Vector: [14.390647520350768, 4.816656657221323e-07, 14.390647153197458, 2.2264742556896242e-08, -1.0599825075822487e-07, 14.390647371555826] Unrelaxed Cell Vector: [14.390341788530352, 0.0, 14.390341788530352, 0.0, 0.0, 14.390341788530352] Relaxed Cell: [[ 1.43906475e+01 0.00000000e+00 0.00000000e+00] [ 4.81665666e-07 1.43906472e+01 0.00000000e+00] [ 2.22647426e-08 -1.05998251e-07 1.43906474e+01]] Unrelaxed Cell: [[14.39034179 0. 0. ] [ 0. 14.39034179 0. ] [ 0. 0. 14.39034179]] Supercell Size: 6 Unrelaxed Cell: [[17.26841015 0. 0. ] [ 0. 17.26841015 0. ] [ 0. 0. 17.26841015]] Unrelaxed Cell Vector: [17.268410146236423, 0.0, 17.268410146236423, 0.0, 0.0, 17.268410146236423] Unrelaxed Cell Energy: -1657.2742770059326 Energy of Unrelaxed Cell With Vacancy: -1657.2742770059326 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:08 -1650.561069* 0.6434 FIRE: 1 14:14:08 -1650.609717* 0.5956 FIRE: 2 14:14:08 -1650.690035* 0.5003 FIRE: 3 14:14:08 -1650.774648* 0.3648 FIRE: 4 14:14:08 -1650.837797* 0.2015 FIRE: 5 14:14:09 -1650.865197* 0.1347 FIRE: 6 14:14:09 -1650.858912* 0.1564 FIRE: 7 14:14:09 -1650.859926* 0.1519 FIRE: 8 14:14:09 -1650.861824* 0.1430 FIRE: 9 14:14:09 -1650.864370* 0.1299 FIRE: 10 14:14:09 -1650.867250* 0.1132 FIRE: 11 14:14:09 -1650.870121* 0.0932 FIRE: 12 14:14:09 -1650.872660* 0.0708 FIRE: 13 14:14:09 -1650.874613* 0.0467 FIRE: 14 14:14:09 -1650.875923* 0.0261 FIRE: 15 14:14:09 -1650.876370* 0.0284 FIRE: 16 14:14:10 -1650.876391* 0.0279 FIRE: 17 14:14:10 -1650.876432* 0.0270 FIRE: 18 14:14:10 -1650.876490* 0.0256 FIRE: 19 14:14:10 -1650.876562* 0.0238 FIRE: 20 14:14:10 -1650.876644* 0.0216 FIRE: 21 14:14:10 -1650.876730* 0.0190 FIRE: 22 14:14:10 -1650.876817* 0.0161 FIRE: 23 14:14:10 -1650.876907* 0.0127 FIRE: 24 14:14:10 -1650.876992* 0.0086 FIRE: 25 14:14:10 -1650.877062* 0.0081 FIRE: 26 14:14:10 -1650.877106* 0.0081 FIRE: 27 14:14:11 -1650.877118* 0.0075 FIRE: 28 14:14:11 -1650.877119* 0.0074 FIRE: 29 14:14:11 -1650.877120* 0.0073 FIRE: 30 14:14:11 -1650.877123* 0.0071 FIRE: 31 14:14:11 -1650.877126* 0.0069 FIRE: 32 14:14:11 -1650.877129* 0.0067 FIRE: 33 14:14:11 -1650.877133* 0.0064 FIRE: 34 14:14:11 -1650.877137* 0.0060 FIRE: 35 14:14:12 -1650.877142* 0.0056 FIRE: 36 14:14:12 -1650.877147* 0.0051 FIRE: 37 14:14:12 -1650.877152* 0.0045 FIRE: 38 14:14:12 -1650.877157* 0.0037 FIRE: 39 14:14:12 -1650.877162* 0.0029 FIRE: 40 14:14:13 -1650.877165* 0.0019 FIRE: 41 14:14:13 -1650.877167* 0.0019 FIRE: 42 14:14:13 -1650.877168* 0.0024 FIRE: 43 14:14:13 -1650.877168* 0.0024 FIRE: 44 14:14:13 -1650.877168* 0.0023 FIRE: 45 14:14:14 -1650.877168* 0.0022 FIRE: 46 14:14:14 -1650.877169* 0.0021 FIRE: 47 14:14:14 -1650.877169* 0.0020 FIRE: 48 14:14:14 -1650.877170* 0.0018 FIRE: 49 14:14:15 -1650.877170* 0.0016 FIRE: 50 14:14:15 -1650.877170* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.560819 Iterations: 211 Function evaluations: 427 Current VFE: 2.560818624750482 Energy of Supercell: -1657.2742770059326 Unrelaxed Cell Volume: 5149.40517846607 Current Relaxed Cell Volume: 5149.60236502872 Current Relaxation Volume: -0.19718656265013124 Current Cell: [[ 1.72686303e+01 0.00000000e+00 0.00000000e+00] [ 5.45844854e-07 1.72686305e+01 0.00000000e+00] [-2.32762178e-07 -1.40198885e-07 1.72686309e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:15:50 -1650.877175* 0.0013 FIRE: 1 14:15:51 -1650.877176* 0.0011 FIRE: 2 14:15:51 -1650.877176* 0.0006 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.560818 Iterations: 124 Function evaluations: 294 Current VFE: 2.5608175483562263 Energy of Supercell: -1657.2742770059326 Unrelaxed Cell Volume: 5149.40517846607 Current Relaxed Cell Volume: 5149.602540029962 Current Relaxation Volume: -0.1973615638926276 Current Cell: [[ 1.72686308e+01 0.00000000e+00 0.00000000e+00] [ 5.47898241e-07 1.72686306e+01 0.00000000e+00] [-2.36747384e-07 -1.41901304e-07 1.72686308e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:16:52 -1650.877176* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.560818 Iterations: 111 Function evaluations: 270 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:17:50 -1650.877176* 0.0006 FIRE: 1 14:17:51 -1650.877177* 0.0005 FIRE: 2 14:17:51 -1650.877177* 0.0003 FIRE: 3 14:17:51 -1650.877177* 0.0003 FIRE: 4 14:17:51 -1650.877177* 0.0003 FIRE: 5 14:17:52 -1650.877177* 0.0003 FIRE: 6 14:17:52 -1650.877177* 0.0003 FIRE: 7 14:17:52 -1650.877177* 0.0003 FIRE: 8 14:17:52 -1650.877177* 0.0002 FIRE: 9 14:17:52 -1650.877177* 0.0002 FIRE: 10 14:17:52 -1650.877177* 0.0001 FIRE: 11 14:17:53 -1650.877177* 0.0000 FIRE: 12 14:17:53 -1650.877177* 0.0000 FIRE: 13 14:17:53 -1650.877177* 0.0001 FIRE: 14 14:17:53 -1650.877177* 0.0001 FIRE: 15 14:17:53 -1650.877177* 0.0001 FIRE: 16 14:17:54 -1650.877177* 0.0001 FIRE: 17 14:17:54 -1650.877177* 0.0001 FIRE: 18 14:17:54 -1650.877177* 0.0001 FIRE: 19 14:17:54 -1650.877177* 0.0001 FIRE: 20 14:17:54 -1650.877177* 0.0001 Optimization terminated successfully. Current function value: 2.560817 Iterations: 164 Function evaluations: 397 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.560816753796189 Vacancy Formation Energy (unrelaxed): 2.8769249033011874 Unrelaxed Cell Volume: 5149.40517846607 Relaxed Cell Volume: 5149.602540029962 Relaxation Volume: -0.1973615638926276 Relaxed Cell Vector: [17.268631164496313, 5.509397389691662e-07, 17.26863152230746, -2.406949770308953e-07, -1.4374171280029624e-07, 17.268631362323077] Unrelaxed Cell Vector: [17.268410146236423, 0.0, 17.268410146236423, 0.0, 0.0, 17.268410146236423] Relaxed Cell: [[ 1.72686312e+01 0.00000000e+00 0.00000000e+00] [ 5.50939739e-07 1.72686315e+01 0.00000000e+00] [-2.40694977e-07 -1.43741713e-07 1.72686314e+01]] Unrelaxed Cell: [[17.26841015 0. 0. ] [ 0. 17.26841015 0. ] [ 0. 0. 17.26841015]] Supercell Size: 7 Unrelaxed Cell: [[20.1464785 0. 0. ] [ 0. 20.1464785 0. ] [ 0. 0. 20.1464785]] Unrelaxed Cell Vector: [20.146478503942493, 0.0, 20.146478503942493, 0.0, 0.0, 20.146478503942493] Unrelaxed Cell Energy: -2631.6901713574157 Energy of Unrelaxed Cell With Vacancy: -2631.6901713574157 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:19:21 -2624.976963* 0.6434 FIRE: 1 14:19:21 -2625.025612* 0.5956 FIRE: 2 14:19:21 -2625.105930* 0.5003 FIRE: 3 14:19:22 -2625.190543* 0.3648 FIRE: 4 14:19:22 -2625.253696* 0.2015 FIRE: 5 14:19:22 -2625.281135* 0.1357 FIRE: 6 14:19:22 -2625.275046* 0.1565 FIRE: 7 14:19:22 -2625.276081* 0.1520 FIRE: 8 14:19:22 -2625.278023* 0.1431 FIRE: 9 14:19:22 -2625.280631* 0.1300 FIRE: 10 14:19:23 -2625.283585* 0.1132 FIRE: 11 14:19:23 -2625.286536* 0.0933 FIRE: 12 14:19:23 -2625.289153* 0.0708 FIRE: 13 14:19:23 -2625.291174* 0.0468 FIRE: 14 14:19:23 -2625.292538* 0.0250 FIRE: 15 14:19:24 -2625.293009* 0.0240 FIRE: 16 14:19:24 -2625.293031* 0.0236 FIRE: 17 14:19:24 -2625.293072* 0.0229 FIRE: 18 14:19:24 -2625.293130* 0.0218 FIRE: 19 14:19:25 -2625.293203* 0.0203 FIRE: 20 14:19:25 -2625.293286* 0.0186 FIRE: 21 14:19:25 -2625.293374* 0.0165 FIRE: 22 14:19:25 -2625.293463* 0.0142 FIRE: 23 14:19:26 -2625.293556* 0.0114 FIRE: 24 14:19:26 -2625.293646* 0.0082 FIRE: 25 14:19:26 -2625.293723* 0.0068 FIRE: 26 14:19:26 -2625.293777* 0.0068 FIRE: 27 14:19:27 -2625.293799* 0.0064 FIRE: 28 14:19:27 -2625.293794* 0.0085 FIRE: 29 14:19:27 -2625.293795* 0.0084 FIRE: 30 14:19:27 -2625.293799* 0.0081 FIRE: 31 14:19:27 -2625.293803* 0.0078 FIRE: 32 14:19:27 -2625.293809* 0.0074 FIRE: 33 14:19:28 -2625.293816* 0.0068 FIRE: 34 14:19:28 -2625.293824* 0.0062 FIRE: 35 14:19:28 -2625.293831* 0.0055 FIRE: 36 14:19:28 -2625.293840* 0.0046 FIRE: 37 14:19:28 -2625.293848* 0.0039 FIRE: 38 14:19:28 -2625.293856* 0.0030 FIRE: 39 14:19:29 -2625.293863* 0.0020 FIRE: 40 14:19:29 -2625.293867* 0.0011 FIRE: 41 14:19:29 -2625.293868* 0.0017 FIRE: 42 14:19:29 -2625.293868* 0.0017 FIRE: 43 14:19:29 -2625.293868* 0.0016 FIRE: 44 14:19:29 -2625.293868* 0.0016 FIRE: 45 14:19:29 -2625.293868* 0.0015 FIRE: 46 14:19:29 -2625.293869* 0.0015 FIRE: 47 14:19:29 -2625.293869* 0.0014 FIRE: 48 14:19:30 -2625.293870* 0.0013 FIRE: 49 14:19:30 -2625.293871* 0.0012 FIRE: 50 14:19:30 -2625.293871* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.560014 Iterations: 258 Function evaluations: 491 Current VFE: 2.56001401440426 Energy of Supercell: -2631.6901713574157 Unrelaxed Cell Volume: 8177.064704693791 Current Relaxed Cell Volume: 8177.261335047077 Current Relaxation Volume: -0.1966303532863094 Current Cell: [[ 2.01466398e+01 0.00000000e+00 0.00000000e+00] [-7.25163889e-07 2.01466399e+01 0.00000000e+00] [ 1.25968916e-07 -3.27624368e-07 2.01466403e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:21:01 -2625.293874* 0.0010 FIRE: 1 14:21:01 -2625.293875* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.560013 Iterations: 103 Function evaluations: 273 Current VFE: 2.560013247933057 Energy of Supercell: -2631.6901713574157 Unrelaxed Cell Volume: 8177.064704693791 Current Relaxed Cell Volume: 8177.261328261177 Current Relaxation Volume: -0.1966235673862684 Current Cell: [[ 2.01466398e+01 0.00000000e+00 0.00000000e+00] [-7.25447156e-07 2.01466398e+01 0.00000000e+00] [ 1.27199081e-07 -3.36454869e-07 2.01466403e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:21:39 -2625.293875* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.560013 Iterations: 111 Function evaluations: 271 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:22:27 -2625.293875* 0.0009 FIRE: 1 14:22:27 -2625.293876* 0.0008 FIRE: 2 14:22:27 -2625.293877* 0.0006 FIRE: 3 14:22:27 -2625.293878* 0.0004 FIRE: 4 14:22:28 -2625.293879* 0.0006 FIRE: 5 14:22:28 -2625.293880* 0.0007 FIRE: 6 14:22:28 -2625.293880* 0.0006 FIRE: 7 14:22:28 -2625.293881* 0.0003 FIRE: 8 14:22:28 -2625.293880* 0.0003 FIRE: 9 14:22:28 -2625.293880* 0.0003 FIRE: 10 14:22:29 -2625.293880* 0.0003 FIRE: 11 14:22:29 -2625.293880* 0.0003 FIRE: 12 14:22:29 -2625.293881* 0.0002 FIRE: 13 14:22:29 -2625.293881* 0.0002 FIRE: 14 14:22:29 -2625.293881* 0.0001 FIRE: 15 14:22:30 -2625.293881* 0.0001 FIRE: 16 14:22:30 -2625.293881* 0.0001 FIRE: 17 14:22:30 -2625.293881* 0.0001 FIRE: 18 14:22:30 -2625.293881* 0.0001 FIRE: 19 14:22:30 -2625.293881* 0.0001 FIRE: 20 14:22:30 -2625.293881* 0.0001 Optimization terminated successfully. Current function value: 2.560008 Iterations: 175 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.560007610374214 Vacancy Formation Energy (unrelaxed): 2.876924903301642 Unrelaxed Cell Volume: 8177.064704693791 Relaxed Cell Volume: 8177.261328261177 Relaxation Volume: -0.1966235673862684 Relaxed Cell Vector: [20.146641785380623, -7.472416985661053e-07, 20.146641576220738, 1.2942369630414276e-07, -3.3160473384954323e-07, 20.146642032910837] Unrelaxed Cell Vector: [20.146478503942493, 0.0, 20.146478503942493, 0.0, 0.0, 20.146478503942493] Relaxed Cell: [[ 2.01466418e+01 0.00000000e+00 0.00000000e+00] [-7.47241699e-07 2.01466416e+01 0.00000000e+00] [ 1.29423696e-07 -3.31604734e-07 2.01466420e+01]] Unrelaxed Cell: [[20.1464785 0. 0. ] [ 0. 20.1464785 0. ] [ 0. 0. 20.1464785]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.8769249033015285, 2.8769249033011874, 2.876924903301642] Formation Energy By Size: [2.5637488502774204, 2.560816753796189, 2.560007610374214] Relaxation Volume By Size: [-0.1900655777421889, -0.1973615638926276, -0.1966235673862684] [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: [2.8769249 2.8769249] Fitting Results: (array([2.87692490e+00, 1.01369312e-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: [2.56374885 2.56081675] Fitting Results: (array([2.55678915, 0.86996269]), 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: [-0.19006558 -0.19736156] Fitting Results: (array([-0.20738352, 2.16474314]), 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: [2.8769249 2.8769249] Fitting Results: (array([ 2.87692490e+00, -2.65257658e-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: [2.56081675 2.56000761] Fitting Results: (array([2.55863143, 0.47203006]), 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: [-0.19736156 -0.19662357] Fitting Results: (array([-0.19536839, -0.43052508]), 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: [2.8769249 2.8769249 2.8769249] Fitting Results: (array([ 2.87692490e+00, -5.14997778e-12]), array([1.11682221e-25]), 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: [2.56374885 2.56081675 2.56000761] Fitting Results: (array([2.55761504, 0.75445718]), array([1.31642417e-07]), 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: [-0.19006558 -0.19736156 -0.19662357] Fitting Results: (array([-0.20199717, 1.41143023]), array([5.59939675e-06]), 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: [2.8769249 2.8769249 2.8769249] Fitting Results: (array([ 2.87692490e+00, -2.23106117e-09, 9.48909024e-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: [2.56374885 2.56081675 2.56000761] Fitting Results: (array([ 2.56056285, -1.6621927 , 10.30221194]), 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: [-0.19006558 -0.19736156 -0.19662357] Fitting Results: (array([ -0.18277188, -14.34966637, 67.18977343]), 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: [2.8769249 2.8769249 2.8769249] Fitting Results: (array([ 2.87692490e+00, -1.16201915e-09, 2.22448604e-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: [2.56374885 2.56081675 2.56000761] Fitting Results: (array([ 2.56003288, -0.5015443 , 24.15102619]), 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: [-0.19006558 -0.19736156 -0.19662357] Fitting Results: (array([ -0.18622833, -6.78005868, 157.51005583]), 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: [2.8769249 2.8769249 2.8769249] Fitting Results: (array([ 2.87692490e+00, -8.09181185e-10, 7.20860600e-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: [2.56374885 2.56081675 2.56000761] Fitting Results: (array([ 2.55968778, -0.11847161, 78.26312629]), 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: [-0.19006558 -0.19736156 -0.19662357] Fitting Results: (array([-1.88478982e-01, -4.28170515e+00, 5.10422592e+02]), 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: [[2.876924903300719, 2.876924903302416], [2.8769249033014805], [2.876924903304194], [2.8769249033037068], [2.8769249033033897]] Formation Energy Fits By Size: [[2.5567891487395524, 2.5586314294360517], [2.5576150387023544], [2.560562852746897], [2.560032876310864], [2.55968778304643]] Relaxation Volume Fits By Size: [[-0.20738352289048298, -0.19536839222584657], [-0.20199716898875472], [-0.18277188427098567], [-0.18622832613688556], [-0.18847898244107797]] [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" 2.876924903302416 "source-unit" "eV" "source-std-uncert-value" 5.637558842863935e-06 } "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" 2.8780683577060704 "source-unit" "angstrom" } "host-b" { "source-value" 2.8780683577060704 "source-unit" "angstrom" } "host-c" { "source-value" 2.8780683577060704 "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" 3.8362830486251176 "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" 2.8780683577060704 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8780683577060704 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8780683577060704 "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" 2.5586314294360517 "source-unit" "eV" "source-std-uncert-value" 0.0019314315384570805 } "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" 2.8780683577060704 "source-unit" "angstrom" } "host-b" { "source-value" 2.8780683577060704 "source-unit" "angstrom" } "host-c" { "source-value" 2.8780683577060704 "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" 3.8362830486251176 "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" 2.8780683577060704 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8780683577060704 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8780683577060704 "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" -0.19536839222584657 "source-unit" "angstrom^3" "source-std-uncert-value" 0.012789237827209707 } "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" 2.8780683577060704 "source-unit" "angstrom" } "host-b" { "source-value" 2.8780683577060704 "source-unit" "angstrom" } "host-c" { "source-value" 2.8780683577060704 "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" ] } } ]