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 Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_004 [2.882650256156921] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.41325128 0. 0. ] [ 0. 14.41325128 0. ] [ 0. 0. 14.41325128]] Unrelaxed Cell Vector: [14.413251280784605, 0.0, 14.413251280784605, 0.0, 0.0, 14.413251280784605] Unrelaxed Cell Energy: -969.9943963201172 Energy of Unrelaxed Cell With Vacancy: -969.9943963201172 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:06:42 -962.234441* 1.1707 FIRE: 1 16:06:42 -962.342821* 1.0478 FIRE: 2 16:06:42 -962.514714* 0.8285 FIRE: 3 16:06:42 -962.694532* 0.5585 FIRE: 4 16:06:42 -962.852762* 0.4583 FIRE: 5 16:06:42 -962.989740* 0.4481 FIRE: 6 16:06:42 -963.108117* 0.3231 FIRE: 7 16:06:42 -963.198179* 0.2149 FIRE: 8 16:06:42 -963.256024* 0.1931 FIRE: 9 16:06:42 -963.279840* 0.3087 FIRE: 10 16:06:42 -963.287953* 0.2889 FIRE: 11 16:06:42 -963.302804* 0.2510 FIRE: 12 16:06:42 -963.321973* 0.1984 FIRE: 13 16:06:42 -963.342571* 0.1495 FIRE: 14 16:06:42 -963.361900* 0.1292 FIRE: 15 16:06:42 -963.378001* 0.1021 FIRE: 16 16:06:42 -963.389927* 0.0673 FIRE: 17 16:06:42 -963.398199* 0.0717 FIRE: 18 16:06:42 -963.402044* 0.0801 FIRE: 19 16:06:42 -963.401416* 0.0956 FIRE: 20 16:06:42 -963.401781* 0.0947 FIRE: 21 16:06:42 -963.402488* 0.0927 FIRE: 22 16:06:42 -963.403492* 0.0899 FIRE: 23 16:06:42 -963.404729* 0.0861 FIRE: 24 16:06:42 -963.406125* 0.0814 FIRE: 25 16:06:42 -963.407597* 0.0758 FIRE: 26 16:06:42 -963.409064* 0.0692 FIRE: 27 16:06:42 -963.410592* 0.0610 FIRE: 28 16:06:42 -963.412068* 0.0507 FIRE: 29 16:06:42 -963.413361* 0.0382 FIRE: 30 16:06:42 -963.414348* 0.0234 FIRE: 31 16:06:42 -963.414972* 0.0185 FIRE: 32 16:06:42 -963.415291* 0.0199 FIRE: 33 16:06:42 -963.415460* 0.0240 FIRE: 34 16:06:42 -963.415516* 0.0236 FIRE: 35 16:06:42 -963.415624* 0.0226 FIRE: 36 16:06:42 -963.415778* 0.0213 FIRE: 37 16:06:42 -963.415970* 0.0200 FIRE: 38 16:06:42 -963.416189* 0.0188 FIRE: 39 16:06:42 -963.416423* 0.0174 FIRE: 40 16:06:42 -963.416659* 0.0158 FIRE: 41 16:06:42 -963.416909* 0.0144 FIRE: 42 16:06:42 -963.417156* 0.0129 FIRE: 43 16:06:42 -963.417377* 0.0110 FIRE: 44 16:06:42 -963.417548* 0.0089 FIRE: 45 16:06:42 -963.417657* 0.0106 FIRE: 46 16:06:42 -963.417710* 0.0149 FIRE: 47 16:06:42 -963.417736* 0.0177 FIRE: 48 16:06:42 -963.417745* 0.0175 FIRE: 49 16:06:42 -963.417762* 0.0170 FIRE: 50 16:06:42 -963.417786* 0.0164 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.692905 Iterations: 279 Function evaluations: 531 Current VFE: 2.6929051873105436 Energy of Supercell: -969.9943963201172 Unrelaxed Cell Volume: 2994.234944843678 Current Relaxed Cell Volume: 2989.6288676366103 Current Relaxation Volume: 4.606077207067756 Current Cell: [[1.44058570e+01 0.00000000e+00 0.00000000e+00] [4.62354745e-05 1.44058564e+01 0.00000000e+00] [6.11517376e-05 3.67237752e-05 1.44058570e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:06:46 -963.421514* 0.0182 FIRE: 1 16:06:46 -963.421566* 0.0166 FIRE: 2 16:06:46 -963.421654* 0.0136 FIRE: 3 16:06:46 -963.421746* 0.0094 FIRE: 4 16:06:46 -963.421817* 0.0058 FIRE: 5 16:06:46 -963.421852* 0.0045 FIRE: 6 16:06:46 -963.421863* 0.0034 FIRE: 7 16:06:46 -963.421866* 0.0034 FIRE: 8 16:06:46 -963.421871* 0.0032 FIRE: 9 16:06:46 -963.421878* 0.0030 FIRE: 10 16:06:46 -963.421886* 0.0028 FIRE: 11 16:06:46 -963.421895* 0.0027 FIRE: 12 16:06:46 -963.421904* 0.0026 FIRE: 13 16:06:46 -963.421913* 0.0024 FIRE: 14 16:06:46 -963.421921* 0.0023 FIRE: 15 16:06:46 -963.421928* 0.0021 FIRE: 16 16:06:46 -963.421934* 0.0025 FIRE: 17 16:06:46 -963.421940* 0.0030 FIRE: 18 16:06:46 -963.421945* 0.0032 FIRE: 19 16:06:46 -963.421950* 0.0030 FIRE: 20 16:06:46 -963.421956* 0.0023 FIRE: 21 16:06:46 -963.421961* 0.0012 FIRE: 22 16:06:46 -963.421962* 0.0009 Relaxation Completed. Steps: 22 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.692457 Iterations: 394 Function evaluations: 702 Current VFE: 2.692456606347946 Energy of Supercell: -969.9943963201172 Unrelaxed Cell Volume: 2994.234944843678 Current Relaxed Cell Volume: 2989.603172502136 Current Relaxation Volume: 4.631772341541819 Current Cell: [[ 1.44058145e+01 0.00000000e+00 0.00000000e+00] [-1.00392408e-06 1.44058155e+01 0.00000000e+00] [ 1.40942719e-06 1.97207848e-06 1.44058165e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:03 -963.421962* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.692457 Iterations: 117 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:07 -963.421962* 0.0009 FIRE: 1 16:07:07 -963.421962* 0.0008 FIRE: 2 16:07:07 -963.421963* 0.0006 FIRE: 3 16:07:07 -963.421963* 0.0004 FIRE: 4 16:07:07 -963.421963* 0.0003 FIRE: 5 16:07:07 -963.421964* 0.0003 FIRE: 6 16:07:07 -963.421964* 0.0003 FIRE: 7 16:07:07 -963.421964* 0.0003 FIRE: 8 16:07:07 -963.421964* 0.0003 FIRE: 9 16:07:07 -963.421964* 0.0003 FIRE: 10 16:07:07 -963.421964* 0.0003 FIRE: 11 16:07:07 -963.421964* 0.0003 FIRE: 12 16:07:07 -963.421964* 0.0002 FIRE: 13 16:07:07 -963.421964* 0.0002 FIRE: 14 16:07:07 -963.421964* 0.0002 FIRE: 15 16:07:07 -963.421964* 0.0002 FIRE: 16 16:07:07 -963.421964* 0.0002 FIRE: 17 16:07:07 -963.421964* 0.0002 FIRE: 18 16:07:07 -963.421964* 0.0001 FIRE: 19 16:07:07 -963.421964* 0.0001 FIRE: 20 16:07:07 -963.421964* 0.0000 Optimization terminated successfully. Current function value: 2.692455 Iterations: 183 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.6924547111668744 Vacancy Formation Energy (unrelaxed): 3.879977585281381 Unrelaxed Cell Volume: 2994.234944843678 Relaxed Cell Volume: 2989.603172502136 Relaxation Volume: 4.631772341541819 Relaxed Cell Vector: [14.405816017105368, -1.0319183017357305e-06, 14.405817377422718, 1.375242073971626e-06, 2.0298436884755884e-06, 14.405815767315836] Unrelaxed Cell Vector: [14.413251280784605, 0.0, 14.413251280784605, 0.0, 0.0, 14.413251280784605] Relaxed Cell: [[ 1.44058160e+01 0.00000000e+00 0.00000000e+00] [-1.03191830e-06 1.44058174e+01 0.00000000e+00] [ 1.37524207e-06 2.02984369e-06 1.44058158e+01]] Unrelaxed Cell: [[14.41325128 0. 0. ] [ 0. 14.41325128 0. ] [ 0. 0. 14.41325128]] Supercell Size: 6 Unrelaxed Cell: [[17.29590154 0. 0. ] [ 0. 17.29590154 0. ] [ 0. 0. 17.29590154]] Unrelaxed Cell Vector: [17.295901536941525, 0.0, 17.295901536941525, 0.0, 0.0, 17.295901536941525] Unrelaxed Cell Energy: -1676.1503168413474 Energy of Unrelaxed Cell With Vacancy: -1676.1503168413474 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:18 -1668.390362* 1.1707 FIRE: 1 16:07:18 -1668.498742* 1.0478 FIRE: 2 16:07:18 -1668.670632* 0.8285 FIRE: 3 16:07:18 -1668.850454* 0.5585 FIRE: 4 16:07:18 -1669.008712* 0.4582 FIRE: 5 16:07:18 -1669.145759* 0.4480 FIRE: 6 16:07:18 -1669.264224* 0.3230 FIRE: 7 16:07:18 -1669.354355* 0.2150 FIRE: 8 16:07:18 -1669.412279* 0.1929 FIRE: 9 16:07:18 -1669.436181* 0.3080 FIRE: 10 16:07:18 -1669.444257* 0.2882 FIRE: 11 16:07:18 -1669.459043* 0.2505 FIRE: 12 16:07:18 -1669.478144* 0.1981 FIRE: 13 16:07:18 -1669.498737* 0.1493 FIRE: 14 16:07:18 -1669.518239* 0.1291 FIRE: 15 16:07:18 -1669.534877* 0.1021 FIRE: 16 16:07:18 -1669.547951* 0.0679 FIRE: 17 16:07:18 -1669.558475* 0.0722 FIRE: 18 16:07:18 -1669.566114* 0.0835 FIRE: 19 16:07:18 -1669.570844* 0.0903 FIRE: 20 16:07:18 -1669.573311* 0.1408 FIRE: 21 16:07:18 -1669.573938* 0.1383 FIRE: 22 16:07:18 -1669.575144* 0.1334 FIRE: 23 16:07:18 -1669.576840* 0.1261 FIRE: 24 16:07:18 -1669.578904* 0.1168 FIRE: 25 16:07:18 -1669.581194* 0.1055 FIRE: 26 16:07:18 -1669.583563* 0.0926 FIRE: 27 16:07:18 -1669.585876* 0.0786 FIRE: 28 16:07:18 -1669.588230* 0.0621 FIRE: 29 16:07:18 -1669.590456* 0.0436 FIRE: 30 16:07:18 -1669.592386* 0.0357 FIRE: 31 16:07:18 -1669.593909* 0.0331 FIRE: 32 16:07:18 -1669.595055* 0.0347 FIRE: 33 16:07:18 -1669.596026* 0.0336 FIRE: 34 16:07:18 -1669.597125* 0.0350 FIRE: 35 16:07:18 -1669.598569* 0.0371 FIRE: 36 16:07:18 -1669.600267* 0.0322 FIRE: 37 16:07:18 -1669.601709* 0.0203 FIRE: 38 16:07:18 -1669.602272* 0.0184 FIRE: 39 16:07:18 -1669.602339* 0.0176 FIRE: 40 16:07:18 -1669.602461* 0.0160 FIRE: 41 16:07:18 -1669.602614* 0.0137 FIRE: 42 16:07:18 -1669.602772* 0.0109 FIRE: 43 16:07:19 -1669.602913* 0.0076 FIRE: 44 16:07:19 -1669.603018* 0.0077 FIRE: 45 16:07:19 -1669.603082* 0.0082 FIRE: 46 16:07:19 -1669.603109* 0.0070 FIRE: 47 16:07:19 -1669.603111* 0.0068 FIRE: 48 16:07:19 -1669.603114* 0.0065 FIRE: 49 16:07:19 -1669.603118* 0.0060 FIRE: 50 16:07:19 -1669.603124* 0.0057 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.664961 Iterations: 526 Function evaluations: 910 Current VFE: 2.6649607640817976 Energy of Supercell: -1676.1503168413474 Unrelaxed Cell Volume: 5174.0379846898795 Current Relaxed Cell Volume: 5169.335782314943 Current Relaxation Volume: 4.70220237493686 Current Cell: [[ 1.72906604e+01 0.00000000e+00 0.00000000e+00] [-9.74179328e-07 1.72906607e+01 0.00000000e+00] [ 4.91120292e-07 3.99772179e-08 1.72906601e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:42 -1669.605378* 0.0059 FIRE: 1 16:07:42 -1669.605387* 0.0048 FIRE: 2 16:07:42 -1669.605399* 0.0038 FIRE: 3 16:07:42 -1669.605410* 0.0029 FIRE: 4 16:07:42 -1669.605415* 0.0017 FIRE: 5 16:07:42 -1669.605417* 0.0019 FIRE: 6 16:07:42 -1669.605418* 0.0018 FIRE: 7 16:07:42 -1669.605418* 0.0015 FIRE: 8 16:07:42 -1669.605419* 0.0011 FIRE: 9 16:07:42 -1669.605421* 0.0010 FIRE: 10 16:07:42 -1669.605422* 0.0010 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.664918 Iterations: 133 Function evaluations: 315 Current VFE: 2.6649176876117053 Energy of Supercell: -1676.1503168413474 Unrelaxed Cell Volume: 5174.0379846898795 Current Relaxed Cell Volume: 5169.339502379908 Current Relaxation Volume: 4.698482309971951 Current Cell: [[ 1.72906652e+01 0.00000000e+00 0.00000000e+00] [-9.92007434e-07 1.72906649e+01 0.00000000e+00] [ 4.93278108e-07 4.07794102e-08 1.72906636e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:52 -1669.605422* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.664918 Iterations: 130 Function evaluations: 299 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:00 -1669.605422* 0.0010 FIRE: 1 16:08:00 -1669.605422* 0.0009 FIRE: 2 16:08:00 -1669.605423* 0.0009 FIRE: 3 16:08:00 -1669.605424* 0.0008 FIRE: 4 16:08:00 -1669.605425* 0.0006 FIRE: 5 16:08:01 -1669.605426* 0.0006 FIRE: 6 16:08:01 -1669.605427* 0.0006 FIRE: 7 16:08:01 -1669.605428* 0.0005 FIRE: 8 16:08:01 -1669.605429* 0.0004 FIRE: 9 16:08:01 -1669.605430* 0.0002 FIRE: 10 16:08:01 -1669.605430* 0.0002 FIRE: 11 16:08:01 -1669.605430* 0.0002 FIRE: 12 16:08:01 -1669.605430* 0.0002 FIRE: 13 16:08:01 -1669.605430* 0.0002 FIRE: 14 16:08:01 -1669.605430* 0.0001 FIRE: 15 16:08:01 -1669.605430* 0.0001 FIRE: 16 16:08:01 -1669.605430* 0.0001 FIRE: 17 16:08:01 -1669.605430* 0.0001 FIRE: 18 16:08:01 -1669.605430* 0.0001 FIRE: 19 16:08:01 -1669.605430* 0.0001 FIRE: 20 16:08:01 -1669.605430* 0.0001 Optimization terminated successfully. Current function value: 2.664909 Iterations: 194 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.6649091479480376 Vacancy Formation Energy (unrelaxed): 3.8799775852819494 Unrelaxed Cell Volume: 5174.0379846898795 Relaxed Cell Volume: 5169.339502379908 Relaxation Volume: 4.698482309971951 Relaxed Cell Vector: [17.29066689278346, -1.0108531822425304e-06, 17.290665351992768, 4.947555007132598e-07, 4.0583435215965995e-08, 17.290665327129787] Unrelaxed Cell Vector: [17.295901536941525, 0.0, 17.295901536941525, 0.0, 0.0, 17.295901536941525] Relaxed Cell: [[ 1.72906669e+01 0.00000000e+00 0.00000000e+00] [-1.01085318e-06 1.72906654e+01 0.00000000e+00] [ 4.94755501e-07 4.05834352e-08 1.72906653e+01]] Unrelaxed Cell: [[17.29590154 0. 0. ] [ 0. 17.29590154 0. ] [ 0. 0. 17.29590154]] Supercell Size: 7 Unrelaxed Cell: [[20.17855179 0. 0. ] [ 0. 20.17855179 0. ] [ 0. 0. 20.17855179]] Unrelaxed Cell Vector: [20.178551793098446, 0.0, 20.178551793098446, 0.0, 0.0, 20.178551793098446] Unrelaxed Cell Energy: -2661.6646235026483 Energy of Unrelaxed Cell With Vacancy: -2661.6646235026483 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:15 -2653.904668* 1.1707 FIRE: 1 16:08:15 -2654.013048* 1.0478 FIRE: 2 16:08:15 -2654.184939* 0.8285 FIRE: 3 16:08:15 -2654.364759* 0.5585 FIRE: 4 16:08:15 -2654.523014* 0.4582 FIRE: 5 16:08:15 -2654.660055* 0.4480 FIRE: 6 16:08:15 -2654.778520* 0.3230 FIRE: 7 16:08:15 -2654.868667* 0.2150 FIRE: 8 16:08:15 -2654.926626* 0.1929 FIRE: 9 16:08:15 -2654.950565* 0.3080 FIRE: 10 16:08:15 -2654.958642* 0.2883 FIRE: 11 16:08:15 -2654.973428* 0.2505 FIRE: 12 16:08:15 -2654.992532* 0.1981 FIRE: 13 16:08:15 -2655.013126* 0.1493 FIRE: 14 16:08:15 -2655.032623* 0.1290 FIRE: 15 16:08:15 -2655.049241* 0.1021 FIRE: 16 16:08:15 -2655.062274* 0.0678 FIRE: 17 16:08:15 -2655.072748* 0.0723 FIRE: 18 16:08:15 -2655.080413* 0.0836 FIRE: 19 16:08:15 -2655.085499* 0.0904 FIRE: 20 16:08:15 -2655.089080* 0.1410 FIRE: 21 16:08:15 -2655.093362* 0.1713 FIRE: 22 16:08:15 -2655.100589* 0.1697 FIRE: 23 16:08:15 -2655.110561* 0.1293 FIRE: 24 16:08:15 -2655.119445* 0.0544 FIRE: 25 16:08:15 -2655.123150* 0.0512 FIRE: 26 16:08:15 -2655.123937* 0.0472 FIRE: 27 16:08:15 -2655.125295* 0.0396 FIRE: 28 16:08:15 -2655.126880* 0.0293 FIRE: 29 16:08:15 -2655.128350* 0.0175 FIRE: 30 16:08:15 -2655.129492* 0.0203 FIRE: 31 16:08:15 -2655.130277* 0.0291 FIRE: 32 16:08:15 -2655.130784* 0.0329 FIRE: 33 16:08:15 -2655.131103* 0.0307 FIRE: 34 16:08:15 -2655.131186* 0.0220 FIRE: 35 16:08:15 -2655.131218* 0.0214 FIRE: 36 16:08:15 -2655.131280* 0.0203 FIRE: 37 16:08:15 -2655.131366* 0.0186 FIRE: 38 16:08:15 -2655.131468* 0.0165 FIRE: 39 16:08:15 -2655.131578* 0.0139 FIRE: 40 16:08:15 -2655.131685* 0.0110 FIRE: 41 16:08:15 -2655.131782* 0.0079 FIRE: 42 16:08:15 -2655.131867* 0.0062 FIRE: 43 16:08:15 -2655.131927* 0.0042 FIRE: 44 16:08:15 -2655.131951* 0.0035 FIRE: 45 16:08:15 -2655.131940* 0.0066 FIRE: 46 16:08:15 -2655.131941* 0.0065 FIRE: 47 16:08:15 -2655.131944* 0.0063 FIRE: 48 16:08:15 -2655.131948* 0.0060 FIRE: 49 16:08:15 -2655.131953* 0.0056 FIRE: 50 16:08:15 -2655.131959* 0.0052 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.651249 Iterations: 437 Function evaluations: 765 Current VFE: 2.651249151266711 Energy of Supercell: -2661.6646235026483 Unrelaxed Cell Volume: 8216.180688651046 Current Relaxed Cell Volume: 8211.452925114028 Current Relaxation Volume: 4.727763537017381 Current Cell: [[ 2.01746821e+01 0.00000000e+00 0.00000000e+00] [ 6.18963034e-07 2.01746782e+01 0.00000000e+00] [-3.97427967e-07 -4.73484969e-07 2.01746817e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:42 -2655.133397* 0.0046 FIRE: 1 16:08:42 -2655.133406* 0.0039 FIRE: 2 16:08:42 -2655.133421* 0.0027 FIRE: 3 16:08:42 -2655.133435* 0.0013 FIRE: 4 16:08:42 -2655.133446* 0.0013 FIRE: 5 16:08:42 -2655.133452* 0.0019 FIRE: 6 16:08:42 -2655.133457* 0.0026 FIRE: 7 16:08:42 -2655.133463* 0.0027 FIRE: 8 16:08:42 -2655.133472* 0.0021 FIRE: 9 16:08:42 -2655.133481* 0.0010 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.651165 Iterations: 130 Function evaluations: 304 Current VFE: 2.6511652909052827 Energy of Supercell: -2661.6646235026483 Unrelaxed Cell Volume: 8216.180688651046 Current Relaxed Cell Volume: 8211.4542741932 Current Relaxation Volume: 4.726414457845749 Current Cell: [[ 2.01746819e+01 0.00000000e+00 0.00000000e+00] [ 6.28224714e-07 2.01746820e+01 0.00000000e+00] [-4.10301582e-07 -4.74830067e-07 2.01746814e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:45 -2655.133481* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.651165 Iterations: 124 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:51 -2655.133481* 0.0010 FIRE: 1 16:08:51 -2655.133482* 0.0009 FIRE: 2 16:08:51 -2655.133483* 0.0007 FIRE: 3 16:08:51 -2655.133484* 0.0005 FIRE: 4 16:08:51 -2655.133485* 0.0003 FIRE: 5 16:08:51 -2655.133486* 0.0005 FIRE: 6 16:08:51 -2655.133486* 0.0006 FIRE: 7 16:08:51 -2655.133487* 0.0006 FIRE: 8 16:08:51 -2655.133487* 0.0007 FIRE: 9 16:08:51 -2655.133488* 0.0005 FIRE: 10 16:08:51 -2655.133489* 0.0003 FIRE: 11 16:08:51 -2655.133489* 0.0004 FIRE: 12 16:08:51 -2655.133489* 0.0004 FIRE: 13 16:08:51 -2655.133489* 0.0004 FIRE: 14 16:08:51 -2655.133489* 0.0003 FIRE: 15 16:08:52 -2655.133490* 0.0002 FIRE: 16 16:08:52 -2655.133490* 0.0001 FIRE: 17 16:08:52 -2655.133490* 0.0001 FIRE: 18 16:08:52 -2655.133490* 0.0001 FIRE: 19 16:08:52 -2655.133490* 0.0001 FIRE: 20 16:08:52 -2655.133490* 0.0001 Optimization terminated successfully. Current function value: 2.651156 Iterations: 185 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.6511562869395675 Vacancy Formation Energy (unrelaxed): 3.8799775852785388 Unrelaxed Cell Volume: 8216.180688651046 Relaxed Cell Volume: 8211.4542741932 Relaxation Volume: 4.726414457845749 Relaxed Cell Vector: [20.17468019476214, 6.388370899575196e-07, 20.17468024034449, -4.106942689192044e-07, -4.77913206456324e-07, 20.174681256348773] Unrelaxed Cell Vector: [20.178551793098446, 0.0, 20.178551793098446, 0.0, 0.0, 20.178551793098446] Relaxed Cell: [[ 2.01746802e+01 0.00000000e+00 0.00000000e+00] [ 6.38837090e-07 2.01746802e+01 0.00000000e+00] [-4.10694269e-07 -4.77913206e-07 2.01746813e+01]] Unrelaxed Cell: [[20.17855179 0. 0. ] [ 0. 20.17855179 0. ] [ 0. 0. 20.17855179]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.879977585281381, 3.8799775852819494, 3.8799775852785388] Formation Energy By Size: [2.6924547111668744, 2.6649091479480376, 2.6511562869395675] Relaxation Volume By Size: [4.631772341541819, 4.698482309971951, 4.726414457845749] [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: [3.87997759 3.87997759] Fitting Results: (array([ 3.87997759e+00, -1.68824624e-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: [2.69245471 2.66490915] Fitting Results: (array([2.62707184, 8.17285942]), 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: [4.63177234 4.69848231] Fitting Results: (array([ 4.79011688, -19.79306756]), 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: [3.87997759 3.87997759] Fitting Results: (array([3.87997759e+00, 1.98943246e-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: [2.66490915 2.65115629] Fitting Results: (array([2.62776559, 8.02300761]), 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: [4.69848231 4.72641446] Fitting Results: (array([ 4.7739211, -16.2947793]), 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: [3.87997759 3.87997759 3.87997759] Fitting Results: (array([3.87997759e+00, 4.57818151e-10]), array([3.87259796e-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: [2.69245471 2.66490915 2.65115629] Fitting Results: (array([2.62738285, 8.12936283]), array([1.86681255e-08]), 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: [4.63177234 4.69848231 4.72641446] Fitting Results: (array([ 4.78285635, -18.77764044]), array([1.01739108e-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: [3.87997759 3.87997759 3.87997759] Fitting Results: (array([ 3.87997759e+00, 1.35652321e-08, -5.58770877e-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: [2.69245471 2.66490915 2.65115629] Fitting Results: (array([2.62849292, 7.21931092, 3.87956392]), 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: [4.63177234 4.69848231 4.72641446] Fitting Results: (array([ 4.75694166, 2.46750816, -90.56836318]), 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: [3.87997759 3.87997759 3.87997759] Fitting Results: (array([ 3.87997759e+00, 7.27011294e-09, -1.30990220e-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: [2.69245471 2.66490915 2.65115629] Fitting Results: (array([2.62829335, 7.65638304, 9.09469252]), 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: [4.63177234 4.69848231 4.72641446] Fitting Results: (array([ 4.76160076, -7.73593417, -212.31546428]), 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: [3.87997759 3.87997759 3.87997759] Fitting Results: (array([ 3.87997759e+00, 5.19240511e-09, -4.24483169e-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: [2.69245471 2.66490915 2.65115629] Fitting Results: (array([ 2.62816339, 7.80063896, 29.47200107]), 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: [4.63177234 4.69848231 4.72641446] Fitting Results: (array([ 4.76463453, -11.1035864 , -688.02343482]), 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: [[3.8799775852827305, 3.879977585272739], [3.879977585278252], [3.879977585262261], [3.879977585265136], [3.8799775852670098]] Formation Energy Fits By Size: [[2.627071835834252, 2.627765594200752], [2.6273828460253648], [2.6284929215204715], [2.628293345208759], [2.6281633914292515]] Relaxation Volume Fits By Size: [[4.790116881991364, 4.77392110304843], [4.782856353617956], [4.756941657382451], [4.761600763467246], [4.764634532553629]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 3.879977585272739 "source-unit" "eV" "source-std-uncert-value" 9.003965715243524e-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" 2.882650256156921 "source-unit" "angstrom" } "host-b" { "source-value" 2.882650256156921 "source-unit" "angstrom" } "host-c" { "source-value" 2.882650256156921 "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" 3.879977585280147 "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" 2.882650256156921 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.882650256156921 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.882650256156921 "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" 2.627765594200752 "source-unit" "eV" "source-std-uncert-value" 0.0007273830499875815 } "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" 2.882650256156921 "source-unit" "angstrom" } "host-b" { "source-value" 2.882650256156921 "source-unit" "angstrom" } "host-c" { "source-value" 2.882650256156921 "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" 3.879977585280147 "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" 2.882650256156921 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.882650256156921 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.882650256156921 "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" 4.77392110304843 "source-unit" "angstrom^3" "source-std-uncert-value" 0.017042922451744928 } "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" 2.882650256156921 "source-unit" "angstrom" } "host-b" { "source-value" 2.882650256156921 "source-unit" "angstrom" } "host-c" { "source-value" 2.882650256156921 "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" ] } } ]