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_Olsson_2009_Fe__MO_024705128470_000 [2.870000079274177] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.3500004 0. 0. ] [ 0. 14.3500004 0. ] [ 0. 0. 14.3500004]] Unrelaxed Cell Vector: [14.350000396370886, 0.0, 14.350000396370886, 0.0, 0.0, 14.350000396370886] Unrelaxed Cell Energy: -1069.999982616539 Energy of Unrelaxed Cell With Vacancy: -1069.999982616539 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:57 -1063.848417* 0.3636 FIRE: 1 15:57:57 -1063.864456* 0.3385 FIRE: 2 15:57:57 -1063.892720* 0.2899 FIRE: 3 15:57:57 -1063.926710* 0.2266 FIRE: 4 15:57:57 -1063.959164* 0.1671 FIRE: 5 15:57:57 -1063.984133* 0.1009 FIRE: 6 15:57:57 -1063.998543* 0.0798 FIRE: 7 15:57:57 -1064.002639* 0.0809 FIRE: 8 15:57:57 -1064.002958* 0.0784 FIRE: 9 15:57:57 -1064.003563* 0.0736 FIRE: 10 15:57:57 -1064.004395* 0.0665 FIRE: 11 15:57:57 -1064.005374* 0.0576 FIRE: 12 15:57:57 -1064.006407* 0.0470 FIRE: 13 15:57:57 -1064.007403* 0.0364 FIRE: 14 15:57:57 -1064.008283* 0.0290 FIRE: 15 15:57:57 -1064.009053* 0.0204 FIRE: 16 15:57:57 -1064.009615* 0.0142 FIRE: 17 15:57:57 -1064.009912* 0.0166 FIRE: 18 15:57:57 -1064.009962* 0.0254 FIRE: 19 15:57:57 -1064.009979* 0.0250 FIRE: 20 15:57:57 -1064.010014* 0.0241 FIRE: 21 15:57:57 -1064.010062* 0.0228 FIRE: 22 15:57:57 -1064.010122* 0.0211 FIRE: 23 15:57:57 -1064.010190* 0.0191 FIRE: 24 15:57:57 -1064.010261* 0.0168 FIRE: 25 15:57:57 -1064.010332* 0.0142 FIRE: 26 15:57:57 -1064.010406* 0.0110 FIRE: 27 15:57:57 -1064.010476* 0.0082 FIRE: 28 15:57:57 -1064.010534* 0.0069 FIRE: 29 15:57:57 -1064.010575* 0.0055 FIRE: 30 15:57:57 -1064.010596* 0.0064 FIRE: 31 15:57:57 -1064.010602* 0.0076 FIRE: 32 15:57:57 -1064.010604* 0.0075 FIRE: 33 15:57:57 -1064.010608* 0.0074 FIRE: 34 15:57:57 -1064.010613* 0.0072 FIRE: 35 15:57:57 -1064.010619* 0.0069 FIRE: 36 15:57:57 -1064.010627* 0.0066 FIRE: 37 15:57:57 -1064.010635* 0.0062 FIRE: 38 15:57:57 -1064.010643* 0.0057 FIRE: 39 15:57:57 -1064.010652* 0.0052 FIRE: 40 15:57:57 -1064.010661* 0.0045 FIRE: 41 15:57:57 -1064.010670* 0.0038 FIRE: 42 15:57:57 -1064.010677* 0.0029 FIRE: 43 15:57:57 -1064.010683* 0.0019 FIRE: 44 15:57:57 -1064.010687* 0.0025 FIRE: 45 15:57:57 -1064.010689* 0.0033 FIRE: 46 15:57:57 -1064.010692* 0.0036 FIRE: 47 15:57:57 -1064.010696* 0.0034 FIRE: 48 15:57:57 -1064.010700* 0.0026 FIRE: 49 15:57:57 -1064.010704* 0.0016 FIRE: 50 15:57:57 -1064.010704* 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: 1.709023 Iterations: 341 Function evaluations: 624 Current VFE: 1.709022538262161 Energy of Supercell: -1069.999982616539 Unrelaxed Cell Volume: 2954.9881198650573 Current Relaxed Cell Volume: 2953.789832232643 Current Relaxation Volume: 1.1982876324141216 Current Cell: [[ 1.43480595e+01 0.00000000e+00 0.00000000e+00] [-2.65352018e-07 1.43480607e+01 0.00000000e+00] [ 1.07659572e-07 -1.34266474e-07 1.43480611e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:59 -1064.010960* 0.0012 FIRE: 1 15:57:59 -1064.010961* 0.0012 FIRE: 2 15:57:59 -1064.010962* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.709021 Iterations: 131 Function evaluations: 303 Current VFE: 1.7090205267218153 Energy of Supercell: -1069.999982616539 Unrelaxed Cell Volume: 2954.9881198650573 Current Relaxed Cell Volume: 2953.789155285543 Current Relaxation Volume: 1.1989645795142678 Current Cell: [[ 1.43480589e+01 0.00000000e+00 0.00000000e+00] [-2.68699914e-07 1.43480594e+01 0.00000000e+00] [ 1.07313746e-07 -1.36373771e-07 1.43480596e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:00 -1064.010962* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.709021 Iterations: 102 Function evaluations: 255 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:00 -1064.010962* 0.0010 FIRE: 1 15:58:00 -1064.010963* 0.0009 FIRE: 2 15:58:00 -1064.010963* 0.0008 FIRE: 3 15:58:00 -1064.010964* 0.0006 FIRE: 4 15:58:00 -1064.010964* 0.0004 FIRE: 5 15:58:00 -1064.010964* 0.0005 FIRE: 6 15:58:00 -1064.010964* 0.0006 FIRE: 7 15:58:00 -1064.010964* 0.0006 FIRE: 8 15:58:00 -1064.010964* 0.0005 FIRE: 9 15:58:00 -1064.010964* 0.0005 FIRE: 10 15:58:00 -1064.010964* 0.0004 FIRE: 11 15:58:00 -1064.010964* 0.0003 FIRE: 12 15:58:00 -1064.010964* 0.0003 FIRE: 13 15:58:00 -1064.010965* 0.0002 FIRE: 14 15:58:00 -1064.010965* 0.0001 FIRE: 15 15:58:00 -1064.010965* 0.0001 FIRE: 16 15:58:00 -1064.010965* 0.0002 FIRE: 17 15:58:00 -1064.010965* 0.0002 FIRE: 18 15:58:00 -1064.010965* 0.0002 FIRE: 19 15:58:00 -1064.010965* 0.0001 FIRE: 20 15:58:00 -1064.010965* 0.0001 Optimization terminated successfully. Current function value: 1.709018 Iterations: 168 Function evaluations: 403 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.70901811597696 Vacancy Formation Energy (unrelaxed): 1.8715651996215001 Unrelaxed Cell Volume: 2954.9881198650573 Relaxed Cell Volume: 2953.789155285543 Relaxation Volume: 1.1989645795142678 Relaxed Cell Vector: [14.348058418757082, -2.736469313306254e-07, 14.348058859571527, 1.0777453920369323e-07, -1.3699239251077204e-07, 14.34805873974595] Unrelaxed Cell Vector: [14.350000396370886, 0.0, 14.350000396370886, 0.0, 0.0, 14.350000396370886] Relaxed Cell: [[ 1.43480584e+01 0.00000000e+00 0.00000000e+00] [-2.73646931e-07 1.43480589e+01 0.00000000e+00] [ 1.07774539e-07 -1.36992393e-07 1.43480587e+01]] Unrelaxed Cell: [[14.3500004 0. 0. ] [ 0. 14.3500004 0. ] [ 0. 0. 14.3500004]] Supercell Size: 6 Unrelaxed Cell: [[17.22000048 0. 0. ] [ 0. 17.22000048 0. ] [ 0. 0. 17.22000048]] Unrelaxed Cell Vector: [17.22000047564506, 0.0, 17.22000047564506, 0.0, 0.0, 17.22000047564506] Unrelaxed Cell Energy: -1848.9599699614132 Energy of Unrelaxed Cell With Vacancy: -1848.9599699614132 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:01 -1842.808405* 0.3636 FIRE: 1 15:58:01 -1842.824444* 0.3385 FIRE: 2 15:58:01 -1842.852707* 0.2899 FIRE: 3 15:58:01 -1842.886698* 0.2266 FIRE: 4 15:58:01 -1842.919153* 0.1671 FIRE: 5 15:58:01 -1842.944128* 0.1009 FIRE: 6 15:58:01 -1842.958554* 0.0798 FIRE: 7 15:58:01 -1842.962674* 0.0807 FIRE: 8 15:58:01 -1842.962992* 0.0782 FIRE: 9 15:58:01 -1842.963596* 0.0734 FIRE: 10 15:58:01 -1842.964426* 0.0663 FIRE: 11 15:58:01 -1842.965402* 0.0574 FIRE: 12 15:58:01 -1842.966432* 0.0468 FIRE: 13 15:58:01 -1842.967425* 0.0364 FIRE: 14 15:58:01 -1842.968303* 0.0291 FIRE: 15 15:58:01 -1842.969073* 0.0205 FIRE: 16 15:58:01 -1842.969643* 0.0149 FIRE: 17 15:58:01 -1842.969961* 0.0167 FIRE: 18 15:58:01 -1842.970054* 0.0255 FIRE: 19 15:58:01 -1842.970073* 0.0251 FIRE: 20 15:58:01 -1842.970110* 0.0242 FIRE: 21 15:58:02 -1842.970164* 0.0229 FIRE: 22 15:58:02 -1842.970230* 0.0212 FIRE: 23 15:58:02 -1842.970305* 0.0191 FIRE: 24 15:58:02 -1842.970385* 0.0167 FIRE: 25 15:58:02 -1842.970466* 0.0141 FIRE: 26 15:58:02 -1842.970551* 0.0110 FIRE: 27 15:58:02 -1842.970636* 0.0083 FIRE: 28 15:58:02 -1842.970711* 0.0070 FIRE: 29 15:58:02 -1842.970773* 0.0065 FIRE: 30 15:58:02 -1842.970817* 0.0069 FIRE: 31 15:58:02 -1842.970849* 0.0081 FIRE: 32 15:58:02 -1842.970877* 0.0092 FIRE: 33 15:58:02 -1842.970909* 0.0095 FIRE: 34 15:58:02 -1842.970948* 0.0080 FIRE: 35 15:58:02 -1842.970985* 0.0051 FIRE: 36 15:58:02 -1842.971005* 0.0059 FIRE: 37 15:58:02 -1842.971007* 0.0057 FIRE: 38 15:58:02 -1842.971011* 0.0053 FIRE: 39 15:58:02 -1842.971017* 0.0048 FIRE: 40 15:58:02 -1842.971024* 0.0041 FIRE: 41 15:58:02 -1842.971031* 0.0033 FIRE: 42 15:58:02 -1842.971037* 0.0024 FIRE: 43 15:58:02 -1842.971042* 0.0016 FIRE: 44 15:58:02 -1842.971046* 0.0014 FIRE: 45 15:58:02 -1842.971048* 0.0012 FIRE: 46 15:58:02 -1842.971048* 0.0011 FIRE: 47 15:58:02 -1842.971048* 0.0011 FIRE: 48 15:58:02 -1842.971048* 0.0010 FIRE: 49 15:58:02 -1842.971048* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.708773 Iterations: 331 Function evaluations: 622 Current VFE: 1.7087734023950816 Energy of Supercell: -1848.9599699614132 Unrelaxed Cell Volume: 5106.2194711268185 Current Relaxed Cell Volume: 5105.023062050009 Current Relaxation Volume: 1.1964090768096867 Current Cell: [[ 1.72186560e+01 0.00000000e+00 0.00000000e+00] [ 2.37048081e-07 1.72186558e+01 0.00000000e+00] [-3.75520418e-07 -2.72379123e-07 1.72186547e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:04 -1842.971197* 0.0010 FIRE: 1 15:58:04 -1842.971197* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.708773 Iterations: 123 Function evaluations: 293 Current VFE: 1.7087727385371636 Energy of Supercell: -1848.9599699614132 Unrelaxed Cell Volume: 5106.2194711268185 Current Relaxed Cell Volume: 5105.022556251897 Current Relaxation Volume: 1.1969148749212764 Current Cell: [[ 1.72186553e+01 0.00000000e+00 0.00000000e+00] [ 2.40115731e-07 1.72186554e+01 0.00000000e+00] [-3.80544790e-07 -2.75030102e-07 1.72186539e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:05 -1842.971197* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.708773 Iterations: 98 Function evaluations: 253 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:06 -1842.971197* 0.0009 FIRE: 1 15:58:06 -1842.971198* 0.0007 FIRE: 2 15:58:06 -1842.971199* 0.0006 FIRE: 3 15:58:06 -1842.971199* 0.0004 FIRE: 4 15:58:06 -1842.971200* 0.0005 FIRE: 5 15:58:06 -1842.971200* 0.0008 FIRE: 6 15:58:06 -1842.971200* 0.0009 FIRE: 7 15:58:06 -1842.971200* 0.0008 FIRE: 8 15:58:06 -1842.971201* 0.0005 FIRE: 9 15:58:06 -1842.971201* 0.0003 FIRE: 10 15:58:06 -1842.971201* 0.0003 FIRE: 11 15:58:06 -1842.971201* 0.0003 FIRE: 12 15:58:06 -1842.971201* 0.0002 FIRE: 13 15:58:06 -1842.971201* 0.0002 FIRE: 14 15:58:06 -1842.971201* 0.0002 FIRE: 15 15:58:06 -1842.971201* 0.0001 FIRE: 16 15:58:06 -1842.971201* 0.0001 FIRE: 17 15:58:06 -1842.971201* 0.0001 FIRE: 18 15:58:06 -1842.971201* 0.0001 FIRE: 19 15:58:06 -1842.971201* 0.0001 FIRE: 20 15:58:06 -1842.971201* 0.0001 Optimization terminated successfully. Current function value: 1.708769 Iterations: 178 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7087690832099725 Vacancy Formation Energy (unrelaxed): 1.8715651996203633 Unrelaxed Cell Volume: 5106.2194711268185 Relaxed Cell Volume: 5105.022556251897 Relaxation Volume: 1.1969148749212764 Relaxed Cell Vector: [17.218654268681423, 2.436093047316161e-07, 17.21865285972546, -3.7517384693454703e-07, -2.7996483472302085e-07, 17.218653549266627] Unrelaxed Cell Vector: [17.22000047564506, 0.0, 17.22000047564506, 0.0, 0.0, 17.22000047564506] Relaxed Cell: [[ 1.72186543e+01 0.00000000e+00 0.00000000e+00] [ 2.43609305e-07 1.72186529e+01 0.00000000e+00] [-3.75173847e-07 -2.79964835e-07 1.72186535e+01]] Unrelaxed Cell: [[17.22000048 0. 0. ] [ 0. 17.22000048 0. ] [ 0. 0. 17.22000048]] Supercell Size: 7 Unrelaxed Cell: [[20.09000055 0. 0. ] [ 0. 20.09000055 0. ] [ 0. 0. 20.09000055]] Unrelaxed Cell Vector: [20.09000055491924, 0.0, 20.09000055491924, 0.0, 0.0, 20.09000055491924] Unrelaxed Cell Energy: -2936.079952299839 Energy of Unrelaxed Cell With Vacancy: -2936.079952299839 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:07 -2929.928387* 0.3636 FIRE: 1 15:58:07 -2929.944426* 0.3385 FIRE: 2 15:58:07 -2929.972690* 0.2899 FIRE: 3 15:58:07 -2930.006680* 0.2266 FIRE: 4 15:58:07 -2930.039135* 0.1671 FIRE: 5 15:58:07 -2930.064111* 0.1009 FIRE: 6 15:58:07 -2930.078538* 0.0798 FIRE: 7 15:58:07 -2930.082659* 0.0807 FIRE: 8 15:58:07 -2930.082977* 0.0782 FIRE: 9 15:58:07 -2930.083581* 0.0734 FIRE: 10 15:58:08 -2930.084412* 0.0663 FIRE: 11 15:58:08 -2930.085387* 0.0574 FIRE: 12 15:58:08 -2930.086417* 0.0468 FIRE: 13 15:58:08 -2930.087410* 0.0364 FIRE: 14 15:58:08 -2930.088288* 0.0291 FIRE: 15 15:58:08 -2930.089058* 0.0205 FIRE: 16 15:58:08 -2930.089626* 0.0149 FIRE: 17 15:58:08 -2930.089943* 0.0167 FIRE: 18 15:58:08 -2930.090035* 0.0256 FIRE: 19 15:58:08 -2930.090055* 0.0251 FIRE: 20 15:58:08 -2930.090093* 0.0242 FIRE: 21 15:58:08 -2930.090147* 0.0229 FIRE: 22 15:58:08 -2930.090213* 0.0212 FIRE: 23 15:58:08 -2930.090290* 0.0191 FIRE: 24 15:58:08 -2930.090371* 0.0168 FIRE: 25 15:58:08 -2930.090453* 0.0141 FIRE: 26 15:58:08 -2930.090540* 0.0110 FIRE: 27 15:58:08 -2930.090626* 0.0083 FIRE: 28 15:58:08 -2930.090705* 0.0070 FIRE: 29 15:58:08 -2930.090771* 0.0064 FIRE: 30 15:58:08 -2930.090821* 0.0069 FIRE: 31 15:58:08 -2930.090861* 0.0082 FIRE: 32 15:58:08 -2930.090899* 0.0093 FIRE: 33 15:58:08 -2930.090945* 0.0095 FIRE: 34 15:58:08 -2930.090999* 0.0081 FIRE: 35 15:58:08 -2930.091053* 0.0052 FIRE: 36 15:58:08 -2930.091090* 0.0056 FIRE: 37 15:58:08 -2930.091095* 0.0053 FIRE: 38 15:58:08 -2930.091097* 0.0051 FIRE: 39 15:58:08 -2930.091102* 0.0047 FIRE: 40 15:58:08 -2930.091108* 0.0040 FIRE: 41 15:58:08 -2930.091115* 0.0032 FIRE: 42 15:58:08 -2930.091121* 0.0023 FIRE: 43 15:58:08 -2930.091126* 0.0016 FIRE: 44 15:58:08 -2930.091129* 0.0015 FIRE: 45 15:58:08 -2930.091131* 0.0020 FIRE: 46 15:58:08 -2930.091133* 0.0022 FIRE: 47 15:58:08 -2930.091134* 0.0021 FIRE: 48 15:58:08 -2930.091135* 0.0015 FIRE: 49 15:58:08 -2930.091137* 0.0011 FIRE: 50 15:58:08 -2930.091138* 0.0007 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.708721 Iterations: 312 Function evaluations: 589 Current VFE: 1.7087207691297408 Energy of Supercell: -2936.079952299839 Unrelaxed Cell Volume: 8108.4874009097175 Current Relaxed Cell Volume: 8107.29172896912 Current Relaxation Volume: 1.1956719405970944 Current Cell: [[ 2.00890133e+01 0.00000000e+00 0.00000000e+00] [-7.59951414e-07 2.00890117e+01 0.00000000e+00] [ 1.31627309e-06 -4.71782496e-07 2.00890141e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:10 -2930.091232* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.708721 Iterations: 103 Function evaluations: 259 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:12 -2930.091232* 0.0010 FIRE: 1 15:58:12 -2930.091232* 0.0009 FIRE: 2 15:58:12 -2930.091233* 0.0008 FIRE: 3 15:58:12 -2930.091234* 0.0006 FIRE: 4 15:58:12 -2930.091235* 0.0004 FIRE: 5 15:58:12 -2930.091235* 0.0002 FIRE: 6 15:58:12 -2930.091235* 0.0002 FIRE: 7 15:58:12 -2930.091235* 0.0002 FIRE: 8 15:58:12 -2930.091235* 0.0002 FIRE: 9 15:58:12 -2930.091235* 0.0001 FIRE: 10 15:58:12 -2930.091235* 0.0001 FIRE: 11 15:58:12 -2930.091235* 0.0001 FIRE: 12 15:58:12 -2930.091235* 0.0001 FIRE: 13 15:58:12 -2930.091235* 0.0001 FIRE: 14 15:58:12 -2930.091235* 0.0001 FIRE: 15 15:58:12 -2930.091235* 0.0001 FIRE: 16 15:58:12 -2930.091235* 0.0001 FIRE: 17 15:58:12 -2930.091235* 0.0001 FIRE: 18 15:58:12 -2930.091235* 0.0001 FIRE: 19 15:58:12 -2930.091235* 0.0000 FIRE: 20 15:58:12 -2930.091235* 0.0001 Optimization terminated successfully. Current function value: 1.708717 Iterations: 194 Function evaluations: 450 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.7087168714215295 Vacancy Formation Energy (unrelaxed): 1.871565199622637 Unrelaxed Cell Volume: 8108.4874009097175 Relaxed Cell Volume: 8107.29172896912 Relaxation Volume: 1.1956719405970944 Relaxed Cell Vector: [20.089012091841386, -7.740177858367294e-07, 20.089010398809815, 1.342852044591374e-06, -4.666213635930306e-07, 20.08901157324068] Unrelaxed Cell Vector: [20.09000055491924, 0.0, 20.09000055491924, 0.0, 0.0, 20.09000055491924] Relaxed Cell: [[ 2.00890121e+01 0.00000000e+00 0.00000000e+00] [-7.74017786e-07 2.00890104e+01 0.00000000e+00] [ 1.34285204e-06 -4.66621364e-07 2.00890116e+01]] Unrelaxed Cell: [[20.09000055 0. 0. ] [ 0. 20.09000055 0. ] [ 0. 0. 20.09000055]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8715651996215001, 1.8715651996203633, 1.871565199622637] Formation Energy By Size: [1.70901811597696, 1.7087690832099725, 1.7087168714215295] Relaxation Volume By Size: [1.1989645795142678, 1.1969148749212764, 1.1956719405970944] [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: [1.8715652 1.8715652] Fitting Results: (array([1.87156520e+00, 3.37276563e-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: [1.70901812 1.70876908] Fitting Results: (array([1.70842701, 0.07388884]), 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: [1.19896458 1.19691487] Fitting Results: (array([1.19409935, 0.60815411]), 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: [1.8715652 1.8715652] Fitting Results: (array([ 1.87156520e+00, -1.32647149e-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: [1.70876908 1.70871687] Fitting Results: (array([1.70862807, 0.0304588 ]), 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: [1.19691487 1.19567194] Fitting Results: (array([1.19355797, 0.72509069]), 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: [1.8715652 1.8715652 1.8715652] Fitting Results: (array([ 1.87156520e+00, -1.45611968e-10]), array([2.30117161e-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: [1.70901812 1.70876908 1.70871687] Fitting Results: (array([1.70851714, 0.06128266]), array([1.5680408e-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: [1.19896458 1.19691487 1.19567194] Fitting Results: (array([1.19385665, 0.64209659]), array([1.13678295e-08]), 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: [1.8715652 1.8715652 1.8715652] Fitting Results: (array([ 1.87156520e+00, -1.02495416e-08, 4.30731923e-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: [1.70901812 1.70876908 1.70871687] Fitting Results: (array([ 1.70883886, -0.20246856, 1.12437514]), 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: [1.19896458 1.19691487 1.19567194] Fitting Results: (array([ 1.19299041, 1.35225394, -3.02741064]), 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: [1.8715652 1.8715652 1.8715652] Fitting Results: (array([ 1.87156520e+00, -5.39691078e-09, 1.00974606e-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: [1.70901812 1.70876908 1.70871687] Fitting Results: (array([ 1.70878102, -0.07579633, 2.63582361]), 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: [1.19896458 1.19691487 1.19567194] Fitting Results: (array([ 1.19314614, 1.01118551, -7.09702673]), 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: [1.8715652 1.8715652 1.8715652] Fitting Results: (array([ 1.87156520e+00, -3.79529707e-09, 3.27215428e-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: [1.70901812 1.70876908 1.70871687] Fitting Results: (array([ 1.70874336, -0.03398808, 8.54157477]), 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: [1.19896458 1.19691487 1.19567194] Fitting Results: (array([ 1.19324755, 0.89861567, -22.99842231]), 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: [[1.871565199618802, 1.8715651996265044], [1.8715651996222553], [1.8715651996345792], [1.8715651996323635], [1.8715651996309215]] Formation Energy Fits By Size: [[1.7084270052333412, 1.7086280702695325], [1.7085171422008385], [1.7088388642590875], [1.708781023056336], [1.7087433598545048]] Relaxation Volume Fits By Size: [[1.1940993466342005, 1.193557973557541], [1.1938566503985], [1.19299040500943], [1.1931461440204707], [1.1932475532154205]] [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" 1.8715651996265044 "source-unit" "eV" "source-std-uncert-value" 3.897708211306232e-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" 2.870000079274177 "source-unit" "angstrom" } "host-b" { "source-value" 2.870000079274177 "source-unit" "angstrom" } "host-c" { "source-value" 2.870000079274177 "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" 4.2799999304659515 "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" 2.870000079274177 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.870000079274177 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.870000079274177 "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" 1.7086280702695325 "source-unit" "eV" "source-std-uncert-value" 0.000210830021965158 } "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" 2.870000079274177 "source-unit" "angstrom" } "host-b" { "source-value" 2.870000079274177 "source-unit" "angstrom" } "host-c" { "source-value" 2.870000079274177 "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" 4.2799999304659515 "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" 2.870000079274177 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.870000079274177 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.870000079274177 "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" 1.193557973557541 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0020952357653661133 } "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" 2.870000079274177 "source-unit" "angstrom" } "host-b" { "source-value" 2.870000079274177 "source-unit" "angstrom" } "host-c" { "source-value" 2.870000079274177 "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" ] } } ]