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_Marinica_2007_Fe__MO_466808877130_000 [2.855279721319676] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.27639861 0. 0. ] [ 0. 14.27639861 0. ] [ 0. 0. 14.27639861]] Unrelaxed Cell Vector: [14.276398606598379, 0.0, 14.276398606598379, 0.0, 0.0, 14.276398606598379] Unrelaxed Cell Energy: -1030.5994709133008 Energy of Unrelaxed Cell With Vacancy: -1030.5994709133008 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:59 -1024.172916* 0.4150 FIRE: 1 15:53:59 -1024.195587* 0.3898 FIRE: 2 15:53:59 -1024.234922* 0.3395 FIRE: 3 15:53:59 -1024.280656* 0.2655 FIRE: 4 15:53:59 -1024.321330* 0.1701 FIRE: 5 15:53:59 -1024.347862* 0.0957 FIRE: 6 15:53:59 -1024.357253* 0.0839 FIRE: 7 15:53:59 -1024.357867* 0.0818 FIRE: 8 15:53:59 -1024.359031* 0.0777 FIRE: 9 15:53:59 -1024.360627* 0.0716 FIRE: 10 15:53:59 -1024.362496* 0.0639 FIRE: 11 15:53:59 -1024.364458* 0.0546 FIRE: 12 15:53:59 -1024.366335* 0.0442 FIRE: 13 15:53:59 -1024.367975* 0.0344 FIRE: 14 15:53:59 -1024.369388* 0.0338 FIRE: 15 15:53:59 -1024.370413* 0.0323 FIRE: 16 15:53:59 -1024.370994* 0.0353 FIRE: 17 15:53:59 -1024.371241* 0.0414 FIRE: 18 15:53:59 -1024.371287* 0.0408 FIRE: 19 15:53:59 -1024.371375* 0.0397 FIRE: 20 15:53:59 -1024.371501* 0.0380 FIRE: 21 15:53:59 -1024.371656* 0.0357 FIRE: 22 15:53:59 -1024.371832* 0.0330 FIRE: 23 15:53:59 -1024.372018* 0.0298 FIRE: 24 15:53:59 -1024.372204* 0.0262 FIRE: 25 15:53:59 -1024.372396* 0.0219 FIRE: 26 15:53:59 -1024.372579* 0.0167 FIRE: 27 15:53:59 -1024.372733* 0.0134 FIRE: 28 15:53:59 -1024.372838* 0.0106 FIRE: 29 15:53:59 -1024.372885* 0.0100 FIRE: 30 15:53:59 -1024.372890* 0.0114 FIRE: 31 15:53:59 -1024.372895* 0.0113 FIRE: 32 15:53:59 -1024.372904* 0.0110 FIRE: 33 15:53:59 -1024.372917* 0.0106 FIRE: 34 15:53:59 -1024.372934* 0.0102 FIRE: 35 15:53:59 -1024.372953* 0.0096 FIRE: 36 15:53:59 -1024.372974* 0.0089 FIRE: 37 15:53:59 -1024.372996* 0.0081 FIRE: 38 15:53:59 -1024.373020* 0.0072 FIRE: 39 15:53:59 -1024.373044* 0.0061 FIRE: 40 15:53:59 -1024.373067* 0.0048 FIRE: 41 15:53:59 -1024.373086* 0.0044 FIRE: 42 15:53:59 -1024.373100* 0.0042 FIRE: 43 15:53:59 -1024.373108* 0.0041 FIRE: 44 15:53:59 -1024.373111* 0.0052 FIRE: 45 15:53:59 -1024.373111* 0.0051 FIRE: 46 15:53:59 -1024.373113* 0.0050 FIRE: 47 15:53:59 -1024.373114* 0.0049 FIRE: 48 15:53:59 -1024.373117* 0.0046 FIRE: 49 15:53:59 -1024.373119* 0.0044 FIRE: 50 15:53:59 -1024.373122* 0.0041 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.103715 Iterations: 399 Function evaluations: 706 Current VFE: 2.1037148577127027 Energy of Supercell: -1030.5994709133008 Unrelaxed Cell Volume: 2909.752136448878 Current Relaxed Cell Volume: 2908.6343766801797 Current Relaxation Volume: 1.1177597686983063 Current Cell: [[ 1.42745697e+01 0.00000000e+00 0.00000000e+00] [ 6.53795715e-07 1.42745702e+01 0.00000000e+00] [-6.22595795e-07 1.90671067e-09 1.42745710e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:03 -1024.373358* 0.0044 FIRE: 1 15:54:03 -1024.373362* 0.0039 FIRE: 2 15:54:03 -1024.373368* 0.0030 FIRE: 3 15:54:03 -1024.373374* 0.0019 FIRE: 4 15:54:03 -1024.373378* 0.0012 FIRE: 5 15:54:03 -1024.373380* 0.0016 FIRE: 6 15:54:03 -1024.373381* 0.0017 FIRE: 7 15:54:03 -1024.373382* 0.0018 FIRE: 8 15:54:03 -1024.373383* 0.0017 FIRE: 9 15:54:03 -1024.373384* 0.0011 FIRE: 10 15:54:03 -1024.373385* 0.0011 FIRE: 11 15:54:03 -1024.373385* 0.0010 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.103688 Iterations: 137 Function evaluations: 317 Current VFE: 2.103688306308868 Energy of Supercell: -1030.5994709133008 Unrelaxed Cell Volume: 2909.752136448878 Current Relaxed Cell Volume: 2908.627342635508 Current Relaxation Volume: 1.124793813370161 Current Cell: [[ 1.42745587e+01 0.00000000e+00 0.00000000e+00] [ 6.62025884e-07 1.42745593e+01 0.00000000e+00] [-6.36084640e-07 1.89147315e-09 1.42745585e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:04 -1024.373385* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.103688 Iterations: 110 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:05 -1024.373385* 0.0010 FIRE: 1 15:54:05 -1024.373385* 0.0009 FIRE: 2 15:54:05 -1024.373385* 0.0007 FIRE: 3 15:54:05 -1024.373385* 0.0004 FIRE: 4 15:54:05 -1024.373386* 0.0002 FIRE: 5 15:54:05 -1024.373386* 0.0003 FIRE: 6 15:54:05 -1024.373386* 0.0003 FIRE: 7 15:54:05 -1024.373386* 0.0003 FIRE: 8 15:54:05 -1024.373386* 0.0003 FIRE: 9 15:54:05 -1024.373386* 0.0003 FIRE: 10 15:54:05 -1024.373386* 0.0002 FIRE: 11 15:54:05 -1024.373386* 0.0002 FIRE: 12 15:54:05 -1024.373386* 0.0002 FIRE: 13 15:54:05 -1024.373386* 0.0001 FIRE: 14 15:54:05 -1024.373386* 0.0001 FIRE: 15 15:54:05 -1024.373386* 0.0001 FIRE: 16 15:54:05 -1024.373386* 0.0001 FIRE: 17 15:54:05 -1024.373386* 0.0001 FIRE: 18 15:54:05 -1024.373386* 0.0001 FIRE: 19 15:54:05 -1024.373386* 0.0001 FIRE: 20 15:54:05 -1024.373386* 0.0001 Optimization terminated successfully. Current function value: 2.103687 Iterations: 176 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.10368704544112 Vacancy Formation Energy (unrelaxed): 2.304157102470981 Unrelaxed Cell Volume: 2909.752136448878 Relaxed Cell Volume: 2908.627342635508 Relaxation Volume: 1.124793813370161 Relaxed Cell Vector: [14.274562056096675, 6.665996421351425e-07, 14.274562113652761, -6.552734586794288e-07, 1.949835329938418e-09, 14.27456206078846] Unrelaxed Cell Vector: [14.276398606598379, 0.0, 14.276398606598379, 0.0, 0.0, 14.276398606598379] Relaxed Cell: [[ 1.42745621e+01 0.00000000e+00 0.00000000e+00] [ 6.66599642e-07 1.42745621e+01 0.00000000e+00] [-6.55273459e-07 1.94983533e-09 1.42745621e+01]] Unrelaxed Cell: [[14.27639861 0. 0. ] [ 0. 14.27639861 0. ] [ 0. 0. 14.27639861]] Supercell Size: 6 Unrelaxed Cell: [[17.13167833 0. 0. ] [ 0. 17.13167833 0. ] [ 0. 0. 17.13167833]] Unrelaxed Cell Vector: [17.131678327918056, 0.0, 17.131678327918056, 0.0, 0.0, 17.131678327918056] Unrelaxed Cell Energy: -1780.875885738546 Energy of Unrelaxed Cell With Vacancy: -1780.875885738546 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:07 -1774.449331* 0.4150 FIRE: 1 15:54:07 -1774.472002* 0.3898 FIRE: 2 15:54:07 -1774.511337* 0.3395 FIRE: 3 15:54:07 -1774.557075* 0.2655 FIRE: 4 15:54:07 -1774.597762* 0.1701 FIRE: 5 15:54:07 -1774.624323* 0.0958 FIRE: 6 15:54:07 -1774.633766* 0.0839 FIRE: 7 15:54:07 -1774.634380* 0.0818 FIRE: 8 15:54:07 -1774.635544* 0.0777 FIRE: 9 15:54:07 -1774.637141* 0.0717 FIRE: 10 15:54:07 -1774.639010* 0.0639 FIRE: 11 15:54:07 -1774.640972* 0.0547 FIRE: 12 15:54:07 -1774.642848* 0.0443 FIRE: 13 15:54:07 -1774.644486* 0.0346 FIRE: 14 15:54:07 -1774.645898* 0.0341 FIRE: 15 15:54:07 -1774.646923* 0.0326 FIRE: 16 15:54:07 -1774.647507* 0.0355 FIRE: 17 15:54:07 -1774.647762* 0.0416 FIRE: 18 15:54:07 -1774.647808* 0.0410 FIRE: 19 15:54:07 -1774.647896* 0.0399 FIRE: 20 15:54:07 -1774.648022* 0.0382 FIRE: 21 15:54:07 -1774.648178* 0.0359 FIRE: 22 15:54:07 -1774.648355* 0.0332 FIRE: 23 15:54:07 -1774.648542* 0.0300 FIRE: 24 15:54:07 -1774.648728* 0.0264 FIRE: 25 15:54:07 -1774.648921* 0.0220 FIRE: 26 15:54:07 -1774.649105* 0.0168 FIRE: 27 15:54:07 -1774.649261* 0.0133 FIRE: 28 15:54:07 -1774.649368* 0.0105 FIRE: 29 15:54:07 -1774.649421* 0.0101 FIRE: 30 15:54:07 -1774.649434* 0.0115 FIRE: 31 15:54:08 -1774.649439* 0.0114 FIRE: 32 15:54:08 -1774.649448* 0.0111 FIRE: 33 15:54:08 -1774.649462* 0.0108 FIRE: 34 15:54:08 -1774.649480* 0.0103 FIRE: 35 15:54:08 -1774.649500* 0.0097 FIRE: 36 15:54:08 -1774.649522* 0.0091 FIRE: 37 15:54:08 -1774.649545* 0.0083 FIRE: 38 15:54:08 -1774.649570* 0.0074 FIRE: 39 15:54:08 -1774.649596* 0.0063 FIRE: 40 15:54:08 -1774.649621* 0.0050 FIRE: 41 15:54:08 -1774.649642* 0.0044 FIRE: 42 15:54:08 -1774.649658* 0.0042 FIRE: 43 15:54:08 -1774.649668* 0.0042 FIRE: 44 15:54:08 -1774.649675* 0.0053 FIRE: 45 15:54:08 -1774.649681* 0.0059 FIRE: 46 15:54:08 -1774.649689* 0.0058 FIRE: 47 15:54:08 -1774.649701* 0.0049 FIRE: 48 15:54:08 -1774.649712* 0.0031 FIRE: 49 15:54:08 -1774.649715* 0.0019 FIRE: 50 15:54:08 -1774.649715* 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.103635 Iterations: 330 Function evaluations: 599 Current VFE: 2.103635150584978 Energy of Supercell: -1780.875885738546 Unrelaxed Cell Volume: 5028.051691783661 Current Relaxed Cell Volume: 5026.931785036051 Current Relaxation Volume: 1.1199067476100026 Current Cell: [[ 1.71304065e+01 0.00000000e+00 0.00000000e+00] [ 8.26277178e-07 1.71304069e+01 0.00000000e+00] [-4.01226581e-07 5.21451137e-08 1.71304055e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:12 -1774.649853* 0.0027 FIRE: 1 15:54:12 -1774.649854* 0.0025 FIRE: 2 15:54:12 -1774.649857* 0.0023 FIRE: 3 15:54:12 -1774.649859* 0.0019 FIRE: 4 15:54:12 -1774.649862* 0.0014 FIRE: 5 15:54:12 -1774.649863* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.103625 Iterations: 130 Function evaluations: 315 Current VFE: 2.1036248564164453 Energy of Supercell: -1780.875885738546 Unrelaxed Cell Volume: 5028.051691783661 Current Relaxed Cell Volume: 5026.925686848375 Current Relaxation Volume: 1.1260049352858914 Current Cell: [[ 1.71303997e+01 0.00000000e+00 0.00000000e+00] [ 8.32642701e-07 1.71303996e+01 0.00000000e+00] [-3.97946300e-07 5.33039081e-08 1.71303989e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:14 -1774.649863* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.103625 Iterations: 122 Function evaluations: 299 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:16 -1774.649863* 0.0010 FIRE: 1 15:54:16 -1774.649863* 0.0009 FIRE: 2 15:54:16 -1774.649864* 0.0009 FIRE: 3 15:54:16 -1774.649864* 0.0009 FIRE: 4 15:54:16 -1774.649865* 0.0008 FIRE: 5 15:54:16 -1774.649865* 0.0007 FIRE: 6 15:54:16 -1774.649865* 0.0005 FIRE: 7 15:54:16 -1774.649865* 0.0003 FIRE: 8 15:54:16 -1774.649866* 0.0002 FIRE: 9 15:54:16 -1774.649866* 0.0003 FIRE: 10 15:54:16 -1774.649866* 0.0003 FIRE: 11 15:54:16 -1774.649866* 0.0003 FIRE: 12 15:54:16 -1774.649866* 0.0003 FIRE: 13 15:54:16 -1774.649866* 0.0002 FIRE: 14 15:54:16 -1774.649866* 0.0002 FIRE: 15 15:54:16 -1774.649866* 0.0002 FIRE: 16 15:54:16 -1774.649866* 0.0002 FIRE: 17 15:54:16 -1774.649866* 0.0001 FIRE: 18 15:54:16 -1774.649866* 0.0001 FIRE: 19 15:54:16 -1774.649866* 0.0000 FIRE: 20 15:54:16 -1774.649866* 0.0000 Optimization terminated successfully. Current function value: 2.103622 Iterations: 169 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.103622198013227 Vacancy Formation Energy (unrelaxed): 2.304157102433919 Unrelaxed Cell Volume: 5028.051691783661 Relaxed Cell Volume: 5026.925686848375 Relaxation Volume: 1.1260049352858914 Relaxed Cell Vector: [17.1303966464139, 8.509982188029136e-07, 17.13039653710991, -4.0301493877838535e-07, 5.313587953397918e-08, 17.130396785110257] Unrelaxed Cell Vector: [17.131678327918056, 0.0, 17.131678327918056, 0.0, 0.0, 17.131678327918056] Relaxed Cell: [[ 1.71303966e+01 0.00000000e+00 0.00000000e+00] [ 8.50998219e-07 1.71303965e+01 0.00000000e+00] [-4.03014939e-07 5.31358795e-08 1.71303968e+01]] Unrelaxed Cell: [[17.13167833 0. 0. ] [ 0. 17.13167833 0. ] [ 0. 0. 17.13167833]] Supercell Size: 7 Unrelaxed Cell: [[19.98695805 0. 0. ] [ 0. 19.98695805 0. ] [ 0. 0. 19.98695805]] Unrelaxed Cell Vector: [19.98695804923773, 0.0, 19.98695804923773, 0.0, 0.0, 19.98695804923773] Unrelaxed Cell Energy: -2827.9649481871147 Energy of Unrelaxed Cell With Vacancy: -2827.9649481871147 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:19 -2821.538393* 0.4150 FIRE: 1 15:54:19 -2821.561064* 0.3898 FIRE: 2 15:54:19 -2821.600400* 0.3395 FIRE: 3 15:54:19 -2821.646137* 0.2655 FIRE: 4 15:54:19 -2821.686825* 0.1701 FIRE: 5 15:54:19 -2821.713388* 0.0958 FIRE: 6 15:54:19 -2821.722834* 0.0839 FIRE: 7 15:54:19 -2821.723448* 0.0818 FIRE: 8 15:54:19 -2821.724613* 0.0777 FIRE: 9 15:54:19 -2821.726210* 0.0717 FIRE: 10 15:54:19 -2821.728080* 0.0639 FIRE: 11 15:54:20 -2821.730042* 0.0547 FIRE: 12 15:54:20 -2821.731919* 0.0443 FIRE: 13 15:54:20 -2821.733558* 0.0346 FIRE: 14 15:54:20 -2821.734970* 0.0341 FIRE: 15 15:54:20 -2821.735994* 0.0326 FIRE: 16 15:54:20 -2821.736579* 0.0355 FIRE: 17 15:54:20 -2821.736835* 0.0417 FIRE: 18 15:54:20 -2821.736881* 0.0411 FIRE: 19 15:54:20 -2821.736970* 0.0399 FIRE: 20 15:54:20 -2821.737096* 0.0382 FIRE: 21 15:54:20 -2821.737252* 0.0359 FIRE: 22 15:54:20 -2821.737429* 0.0332 FIRE: 23 15:54:20 -2821.737616* 0.0300 FIRE: 24 15:54:20 -2821.737803* 0.0264 FIRE: 25 15:54:20 -2821.737997* 0.0220 FIRE: 26 15:54:20 -2821.738181* 0.0168 FIRE: 27 15:54:20 -2821.738337* 0.0132 FIRE: 28 15:54:20 -2821.738445* 0.0105 FIRE: 29 15:54:20 -2821.738498* 0.0101 FIRE: 30 15:54:20 -2821.738512* 0.0115 FIRE: 31 15:54:20 -2821.738517* 0.0114 FIRE: 32 15:54:20 -2821.738526* 0.0112 FIRE: 33 15:54:20 -2821.738541* 0.0108 FIRE: 34 15:54:20 -2821.738558* 0.0103 FIRE: 35 15:54:20 -2821.738579* 0.0098 FIRE: 36 15:54:20 -2821.738601* 0.0091 FIRE: 37 15:54:20 -2821.738624* 0.0083 FIRE: 38 15:54:20 -2821.738650* 0.0074 FIRE: 39 15:54:20 -2821.738676* 0.0063 FIRE: 40 15:54:20 -2821.738702* 0.0050 FIRE: 41 15:54:20 -2821.738724* 0.0043 FIRE: 42 15:54:20 -2821.738741* 0.0041 FIRE: 43 15:54:20 -2821.738752* 0.0042 FIRE: 44 15:54:20 -2821.738760* 0.0053 FIRE: 45 15:54:20 -2821.738767* 0.0059 FIRE: 46 15:54:20 -2821.738777* 0.0058 FIRE: 47 15:54:20 -2821.738791* 0.0049 FIRE: 48 15:54:20 -2821.738805* 0.0031 FIRE: 49 15:54:20 -2821.738810* 0.0019 FIRE: 50 15:54:20 -2821.738810* 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.103654 Iterations: 246 Function evaluations: 483 Current VFE: 2.1036535248313157 Energy of Supercell: -2827.9649481871147 Unrelaxed Cell Volume: 7984.359862415722 Current Relaxed Cell Volume: 7983.240549610905 Current Relaxation Volume: 1.1193128048171275 Current Cell: [[ 1.99860245e+01 0.00000000e+00 0.00000000e+00] [-3.93680273e-06 1.99860229e+01 0.00000000e+00] [ 1.17574005e-06 5.14164390e-06 1.99860246e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:24 -2821.738897* 0.0024 FIRE: 1 15:54:24 -2821.738898* 0.0023 FIRE: 2 15:54:24 -2821.738901* 0.0021 FIRE: 3 15:54:24 -2821.738903* 0.0018 FIRE: 4 15:54:24 -2821.738905* 0.0014 FIRE: 5 15:54:24 -2821.738907* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.103643 Iterations: 143 Function evaluations: 323 Current VFE: 2.103643348461901 Energy of Supercell: -2827.9649481871147 Unrelaxed Cell Volume: 7984.359862415722 Current Relaxed Cell Volume: 7983.234719743711 Current Relaxation Volume: 1.125142672010952 Current Cell: [[ 1.99860196e+01 0.00000000e+00 0.00000000e+00] [-3.96390593e-06 1.99860190e+01 0.00000000e+00] [ 1.20835608e-06 5.08043967e-06 1.99860189e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:27 -2821.738907* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.103643 Iterations: 107 Function evaluations: 269 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:29 -2821.738907* 0.0010 FIRE: 1 15:54:29 -2821.738907* 0.0010 FIRE: 2 15:54:29 -2821.738908* 0.0009 FIRE: 3 15:54:29 -2821.738908* 0.0009 FIRE: 4 15:54:29 -2821.738909* 0.0008 FIRE: 5 15:54:29 -2821.738909* 0.0007 FIRE: 6 15:54:29 -2821.738909* 0.0005 FIRE: 7 15:54:29 -2821.738910* 0.0003 FIRE: 8 15:54:29 -2821.738910* 0.0002 FIRE: 9 15:54:29 -2821.738910* 0.0002 FIRE: 10 15:54:29 -2821.738910* 0.0002 FIRE: 11 15:54:29 -2821.738910* 0.0002 FIRE: 12 15:54:29 -2821.738910* 0.0002 FIRE: 13 15:54:29 -2821.738910* 0.0002 FIRE: 14 15:54:29 -2821.738910* 0.0002 FIRE: 15 15:54:30 -2821.738910* 0.0001 FIRE: 16 15:54:30 -2821.738910* 0.0001 FIRE: 17 15:54:30 -2821.738910* 0.0001 FIRE: 18 15:54:30 -2821.738910* 0.0001 FIRE: 19 15:54:30 -2821.738910* 0.0000 FIRE: 20 15:54:30 -2821.738910* 0.0000 Optimization terminated successfully. Current function value: 2.103640 Iterations: 190 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.103640223158436 Vacancy Formation Energy (unrelaxed): 2.304157102420504 Unrelaxed Cell Volume: 7984.359862415722 Relaxed Cell Volume: 7983.234719743711 Relaxation Volume: 1.125142672010952 Relaxed Cell Vector: [19.98601755387461, -3.992872490165537e-06, 19.98601714237767, 1.2241028651733086e-06, 5.159748044143546e-06, 19.98601654002092] Unrelaxed Cell Vector: [19.98695804923773, 0.0, 19.98695804923773, 0.0, 0.0, 19.98695804923773] Relaxed Cell: [[ 1.99860176e+01 0.00000000e+00 0.00000000e+00] [-3.99287249e-06 1.99860171e+01 0.00000000e+00] [ 1.22410287e-06 5.15974804e-06 1.99860165e+01]] Unrelaxed Cell: [[19.98695805 0. 0. ] [ 0. 19.98695805 0. ] [ 0. 0. 19.98695805]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.304157102470981, 2.304157102433919, 2.304157102420504] Formation Energy By Size: [2.10368704544112, 2.103622198013227, 2.103640223158436] Relaxation Volume By Size: [1.124793813370161, 1.1260049352858914, 1.125142672010952] [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: [2.3041571 2.3041571] Fitting Results: (array([2.30415710e+00, 1.09963341e-08]), 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: [2.10368705 2.1036222 ] Fitting Results: (array([2.10353312, 0.01924045]), 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: [1.12479381 1.12600494] Fitting Results: (array([ 1.12766856, -0.35934387]), 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: [2.3041571 2.3041571] Fitting Results: (array([2.30415710e+00, 7.82583375e-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: [2.1036222 2.10364022] Fitting Results: (array([ 2.10367088, -0.01051533]), 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: [1.12600494 1.12514267] Fitting Results: (array([1.12367615, 0.50301859]), 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: [2.3041571 2.3041571 2.3041571] Fitting Results: (array([2.3041571e+00, 1.0076180e-08]), array([8.3568367e-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: [2.10368705 2.1036222 2.10364022] Fitting Results: (array([2.10359488, 0.01060342]), array([7.36070317e-10]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.12479381 1.12600494 1.12514267] Fitting Results: (array([ 1.12587877, -0.10903109]), array([6.18239042e-07]), 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: [2.3041571 2.3041571 2.3041571] Fitting Results: (array([ 2.30415710e+00, -9.17852055e-09, 8.20830554e-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: [2.10368705 2.1036222 2.10364022] Fitting Results: (array([ 2.1038153 , -0.17010379, 0.77035731]), 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: [1.12479381 1.12600494 1.12514267] Fitting Results: (array([ 1.11949055, 5.12810698, -22.32599226]), 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: [2.3041571 2.3041571 2.3041571] Fitting Results: (array([2.30415710e+00, 6.89660137e-11, 1.92423727e-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: [2.10368705 2.1036222 2.10364022] Fitting Results: (array([ 2.10377567, -0.08331524, 1.80591505]), 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: [1.12479381 1.12600494 1.12514267] Fitting Results: (array([ 1.12063906, 2.6128581 , -52.33785007]), 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: [2.3041571 2.3041571 2.3041571] Fitting Results: (array([2.30415710e+00, 3.12110448e-09, 6.23562840e-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: [2.10368705 2.1036222 2.10364022] Fitting Results: (array([ 2.10374987, -0.05467063, 5.85219677]), 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: [1.12479381 1.12600494 1.12514267] Fitting Results: (array([ 1.12138691, 1.7826987 , -169.60454339]), 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: [[2.3041571023830105, 2.304157102397688], [2.3041571023895906], [2.3041571024130763], [2.304157102408854], [2.3041571024061054]] Formation Energy Fits By Size: [[2.103533121876011, 2.10367088009832], [2.1035948785525664], [2.1038153040410634], [2.103775674568838], [2.1037498699046906]] Relaxation Volume Fits By Size: [[1.1276685642910158, 1.1236761454960946], [1.1258787726396733], [1.1194905451465809], [1.120639060618792], [1.1213869145357047]] [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" 2.304157102397688 "source-unit" "eV" "source-std-uncert-value" 3.12530346495046e-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" 2.855279721319676 "source-unit" "angstrom" } "host-b" { "source-value" 2.855279721319676 "source-unit" "angstrom" } "host-c" { "source-value" 2.855279721319676 "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" 4.122397883653553 "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" 2.855279721319676 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855279721319676 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855279721319676 "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" 2.10367088009832 "source-unit" "eV" "source-std-uncert-value" 0.0001444577542372203 } "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" 2.855279721319676 "source-unit" "angstrom" } "host-b" { "source-value" 2.855279721319676 "source-unit" "angstrom" } "host-c" { "source-value" 2.855279721319676 "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" 4.122397883653553 "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" 2.855279721319676 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855279721319676 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855279721319676 "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" 1.1236761454960946 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00487365136638993 } "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" 2.855279721319676 "source-unit" "angstrom" } "host-b" { "source-value" 2.855279721319676 "source-unit" "angstrom" } "host-c" { "source-value" 2.855279721319676 "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" ] } } ]