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_2011_Fe__MO_255315407910_000 [2.814778730273247] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.07389365 0. 0. ] [ 0. 14.07389365 0. ] [ 0. 0. 14.07389365]] Unrelaxed Cell Vector: [14.073893651366236, 0.0, 14.073893651366236, 0.0, 0.0, 14.073893651366236] Unrelaxed Cell Energy: -1030.6126755087207 Energy of Unrelaxed Cell With Vacancy: -1030.6126755087207 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:58 -1024.238436* 0.5249 FIRE: 1 15:53:58 -1024.262681* 0.4925 FIRE: 2 15:53:58 -1024.304986* 0.4323 FIRE: 3 15:53:58 -1024.355395* 0.3522 FIRE: 4 15:53:58 -1024.403767* 0.2610 FIRE: 5 15:53:58 -1024.440998* 0.1345 FIRE: 6 15:53:58 -1024.456261* 0.1521 FIRE: 7 15:53:58 -1024.457390* 0.1501 FIRE: 8 15:53:58 -1024.459553* 0.1462 FIRE: 9 15:53:58 -1024.462575* 0.1404 FIRE: 10 15:53:58 -1024.466222* 0.1327 FIRE: 11 15:53:58 -1024.470242* 0.1235 FIRE: 12 15:53:58 -1024.474393* 0.1128 FIRE: 13 15:53:58 -1024.478485* 0.1010 FIRE: 14 15:53:58 -1024.482792* 0.0870 FIRE: 15 15:53:58 -1024.487219* 0.0842 FIRE: 16 15:53:58 -1024.491758* 0.0980 FIRE: 17 15:53:58 -1024.496509* 0.1050 FIRE: 18 15:53:58 -1024.501608* 0.1019 FIRE: 19 15:53:58 -1024.507001* 0.0855 FIRE: 20 15:53:58 -1024.512149* 0.0535 FIRE: 21 15:53:58 -1024.515957* 0.0259 FIRE: 22 15:53:58 -1024.517673* 0.0401 FIRE: 23 15:53:58 -1024.518154* 0.0673 FIRE: 24 15:53:58 -1024.518430* 0.0633 FIRE: 25 15:53:58 -1024.518930* 0.0556 FIRE: 26 15:53:58 -1024.519567* 0.0449 FIRE: 27 15:53:58 -1024.520238* 0.0320 FIRE: 28 15:53:58 -1024.520852* 0.0224 FIRE: 29 15:53:58 -1024.521351* 0.0206 FIRE: 30 15:53:58 -1024.521728* 0.0185 FIRE: 31 15:53:58 -1024.522045* 0.0182 FIRE: 32 15:53:58 -1024.522338* 0.0244 FIRE: 33 15:53:58 -1024.522632* 0.0256 FIRE: 34 15:53:58 -1024.522896* 0.0209 FIRE: 35 15:53:58 -1024.523015* 0.0104 FIRE: 36 15:53:58 -1024.523022* 0.0102 FIRE: 37 15:53:58 -1024.523035* 0.0096 FIRE: 38 15:53:59 -1024.523054* 0.0089 FIRE: 39 15:53:59 -1024.523076* 0.0082 FIRE: 40 15:53:59 -1024.523101* 0.0078 FIRE: 41 15:53:59 -1024.523127* 0.0072 FIRE: 42 15:53:59 -1024.523152* 0.0066 FIRE: 43 15:53:59 -1024.523179* 0.0058 FIRE: 44 15:53:59 -1024.523205* 0.0048 FIRE: 45 15:53:59 -1024.523228* 0.0036 FIRE: 46 15:53:59 -1024.523249* 0.0022 FIRE: 47 15:53:59 -1024.523267* 0.0023 FIRE: 48 15:53:59 -1024.523281* 0.0021 FIRE: 49 15:53:59 -1024.523292* 0.0026 FIRE: 50 15:53:59 -1024.523299* 0.0034 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.966630 Iterations: 473 Function evaluations: 819 Current VFE: 1.9666301185347947 Energy of Supercell: -1030.6126755087207 Unrelaxed Cell Volume: 2787.6792018946758 Current Relaxed Cell Volume: 2786.471456692385 Current Relaxation Volume: 1.2077452022908801 Current Cell: [[ 1.40718606e+01 0.00000000e+00 0.00000000e+00] [-3.38030677e-07 1.40718608e+01 0.00000000e+00] [ 4.21003694e-07 6.61580733e-08 1.40718613e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:02 -1024.523595* 0.0033 FIRE: 1 15:54:02 -1024.523598* 0.0031 FIRE: 2 15:54:02 -1024.523603* 0.0027 FIRE: 3 15:54:02 -1024.523610* 0.0021 FIRE: 4 15:54:02 -1024.523617* 0.0014 FIRE: 5 15:54:02 -1024.523622* 0.0011 FIRE: 6 15:54:02 -1024.523626* 0.0011 FIRE: 7 15:54:02 -1024.523627* 0.0010 FIRE: 8 15:54:02 -1024.523627* 0.0010 FIRE: 9 15:54:02 -1024.523627* 0.0010 FIRE: 10 15:54:02 -1024.523627* 0.0010 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.966598 Iterations: 147 Function evaluations: 326 Current VFE: 1.9665977593995194 Energy of Supercell: -1030.6126755087207 Unrelaxed Cell Volume: 2787.6792018946758 Current Relaxed Cell Volume: 2786.4563094186396 Current Relaxation Volume: 1.2228924760361224 Current Cell: [[ 1.40718353e+01 0.00000000e+00 0.00000000e+00] [-3.33225535e-07 1.40718352e+01 0.00000000e+00] [ 4.30704163e-07 6.69722659e-08 1.40718356e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:04 -1024.523627* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.966598 Iterations: 116 Function evaluations: 277 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:05 -1024.523627* 0.0010 FIRE: 1 15:54:05 -1024.523627* 0.0009 FIRE: 2 15:54:05 -1024.523628* 0.0009 FIRE: 3 15:54:05 -1024.523628* 0.0008 FIRE: 4 15:54:05 -1024.523629* 0.0007 FIRE: 5 15:54:05 -1024.523629* 0.0005 FIRE: 6 15:54:05 -1024.523630* 0.0004 FIRE: 7 15:54:05 -1024.523630* 0.0003 FIRE: 8 15:54:05 -1024.523630* 0.0003 FIRE: 9 15:54:05 -1024.523631* 0.0003 FIRE: 10 15:54:05 -1024.523631* 0.0003 FIRE: 11 15:54:05 -1024.523631* 0.0002 FIRE: 12 15:54:05 -1024.523631* 0.0001 FIRE: 13 15:54:05 -1024.523631* 0.0001 FIRE: 14 15:54:05 -1024.523631* 0.0001 FIRE: 15 15:54:05 -1024.523631* 0.0001 FIRE: 16 15:54:05 -1024.523631* 0.0001 FIRE: 17 15:54:05 -1024.523631* 0.0001 FIRE: 18 15:54:05 -1024.523631* 0.0001 FIRE: 19 15:54:05 -1024.523631* 0.0000 FIRE: 20 15:54:05 -1024.523631* 0.0000 Optimization terminated successfully. Current function value: 1.966593 Iterations: 166 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.9665933420328656 Vacancy Formation Energy (unrelaxed): 2.2517884725759814 Unrelaxed Cell Volume: 2787.6792018946758 Relaxed Cell Volume: 2786.4563094186396 Relaxation Volume: 1.2228924760361224 Relaxed Cell Vector: [14.07184834733538, -3.29098437547999e-07, 14.071848138084839, 4.41513766907587e-07, 6.79093565964461e-08, 14.07184864756061] Unrelaxed Cell Vector: [14.073893651366236, 0.0, 14.073893651366236, 0.0, 0.0, 14.073893651366236] Relaxed Cell: [[ 1.40718483e+01 0.00000000e+00 0.00000000e+00] [-3.29098438e-07 1.40718481e+01 0.00000000e+00] [ 4.41513767e-07 6.79093566e-08 1.40718486e+01]] Unrelaxed Cell: [[14.07389365 0. 0. ] [ 0. 14.07389365 0. ] [ 0. 0. 14.07389365]] Supercell Size: 6 Unrelaxed Cell: [[16.88867238 0. 0. ] [ 0. 16.88867238 0. ] [ 0. 0. 16.88867238]] Unrelaxed Cell Vector: [16.888672381639484, 0.0, 16.888672381639484, 0.0, 0.0, 16.888672381639484] Unrelaxed Cell Energy: -1780.8987032792295 Energy of Unrelaxed Cell With Vacancy: -1780.8987032792295 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:07 -1774.524464* 0.5249 FIRE: 1 15:54:07 -1774.548709* 0.4925 FIRE: 2 15:54:07 -1774.591021* 0.4323 FIRE: 3 15:54:07 -1774.641469* 0.3522 FIRE: 4 15:54:07 -1774.689967* 0.2611 FIRE: 5 15:54:07 -1774.727494* 0.1347 FIRE: 6 15:54:07 -1774.743266* 0.1526 FIRE: 7 15:54:07 -1774.744414* 0.1506 FIRE: 8 15:54:07 -1774.746614* 0.1466 FIRE: 9 15:54:07 -1774.749688* 0.1408 FIRE: 10 15:54:07 -1774.753403* 0.1332 FIRE: 11 15:54:07 -1774.757501* 0.1240 FIRE: 12 15:54:07 -1774.761740* 0.1133 FIRE: 13 15:54:07 -1774.765924* 0.1015 FIRE: 14 15:54:07 -1774.770336* 0.0874 FIRE: 15 15:54:07 -1774.774880* 0.0839 FIRE: 16 15:54:07 -1774.779542* 0.0976 FIRE: 17 15:54:07 -1774.784416* 0.1044 FIRE: 18 15:54:07 -1774.789625* 0.1011 FIRE: 19 15:54:07 -1774.795098* 0.0844 FIRE: 20 15:54:07 -1774.800267* 0.0519 FIRE: 21 15:54:07 -1774.804006* 0.0257 FIRE: 22 15:54:07 -1774.805547* 0.0415 FIRE: 23 15:54:07 -1774.805701* 0.0392 FIRE: 24 15:54:07 -1774.805990* 0.0347 FIRE: 25 15:54:07 -1774.806377* 0.0284 FIRE: 26 15:54:07 -1774.806816* 0.0207 FIRE: 27 15:54:07 -1774.807263* 0.0146 FIRE: 28 15:54:07 -1774.807682* 0.0137 FIRE: 29 15:54:07 -1774.808054* 0.0126 FIRE: 30 15:54:07 -1774.808411* 0.0130 FIRE: 31 15:54:07 -1774.808758* 0.0191 FIRE: 32 15:54:07 -1774.809116* 0.0223 FIRE: 33 15:54:07 -1774.809501* 0.0218 FIRE: 34 15:54:07 -1774.809898* 0.0172 FIRE: 35 15:54:07 -1774.810260* 0.0137 FIRE: 36 15:54:07 -1774.810540* 0.0163 FIRE: 37 15:54:07 -1774.810767* 0.0156 FIRE: 38 15:54:07 -1774.811005* 0.0109 FIRE: 39 15:54:07 -1774.811197* 0.0047 FIRE: 40 15:54:07 -1774.811157* 0.0085 FIRE: 41 15:54:07 -1774.811172* 0.0076 FIRE: 42 15:54:07 -1774.811198* 0.0061 FIRE: 43 15:54:07 -1774.811230* 0.0046 FIRE: 44 15:54:07 -1774.811262* 0.0043 FIRE: 45 15:54:07 -1774.811289* 0.0040 FIRE: 46 15:54:07 -1774.811311* 0.0036 FIRE: 47 15:54:07 -1774.811330* 0.0040 FIRE: 48 15:54:07 -1774.811348* 0.0043 FIRE: 49 15:54:07 -1774.811366* 0.0034 FIRE: 50 15:54:07 -1774.811380* 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.964718 Iterations: 382 Function evaluations: 680 Current VFE: 1.9647177856490998 Energy of Supercell: -1780.8987032792295 Unrelaxed Cell Volume: 4817.109660873995 Current Relaxed Cell Volume: 4815.955058588822 Current Relaxation Volume: 1.154602285173496 Current Cell: [[ 1.68873230e+01 0.00000000e+00 0.00000000e+00] [ 5.52128203e-07 1.68873226e+01 0.00000000e+00] [ 8.59806844e-07 -9.60354081e-07 1.68873232e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:12 -1774.811535* 0.0027 FIRE: 1 15:54:12 -1774.811537* 0.0024 FIRE: 2 15:54:12 -1774.811540* 0.0019 FIRE: 3 15:54:12 -1774.811544* 0.0011 FIRE: 4 15:54:12 -1774.811547* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.964705 Iterations: 140 Function evaluations: 326 Current VFE: 1.9647053970254547 Energy of Supercell: -1780.8987032792295 Unrelaxed Cell Volume: 4817.109660873995 Current Relaxed Cell Volume: 4815.9486793112155 Current Relaxation Volume: 1.1609815627798525 Current Cell: [[ 1.68873157e+01 0.00000000e+00 0.00000000e+00] [ 5.50390397e-07 1.68873154e+01 0.00000000e+00] [ 8.83952835e-07 -9.63903629e-07 1.68873153e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:14 -1774.811547* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.964705 Iterations: 132 Function evaluations: 304 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:16 -1774.811547* 0.0009 FIRE: 1 15:54:16 -1774.811548* 0.0009 FIRE: 2 15:54:16 -1774.811548* 0.0009 FIRE: 3 15:54:16 -1774.811550* 0.0008 FIRE: 4 15:54:16 -1774.811551* 0.0008 FIRE: 5 15:54:16 -1774.811552* 0.0007 FIRE: 6 15:54:16 -1774.811554* 0.0006 FIRE: 7 15:54:16 -1774.811555* 0.0005 FIRE: 8 15:54:16 -1774.811556* 0.0005 FIRE: 9 15:54:16 -1774.811558* 0.0005 FIRE: 10 15:54:16 -1774.811559* 0.0004 FIRE: 11 15:54:16 -1774.811560* 0.0002 FIRE: 12 15:54:16 -1774.811560* 0.0001 FIRE: 13 15:54:16 -1774.811560* 0.0003 FIRE: 14 15:54:16 -1774.811560* 0.0003 FIRE: 15 15:54:16 -1774.811560* 0.0003 FIRE: 16 15:54:16 -1774.811560* 0.0002 FIRE: 17 15:54:16 -1774.811560* 0.0002 FIRE: 18 15:54:16 -1774.811560* 0.0001 FIRE: 19 15:54:16 -1774.811560* 0.0001 FIRE: 20 15:54:16 -1774.811560* 0.0001 Optimization terminated successfully. Current function value: 1.964692 Iterations: 202 Function evaluations: 455 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.9646920736597622 Vacancy Formation Energy (unrelaxed): 2.251788472559383 Unrelaxed Cell Volume: 4817.109660873995 Relaxed Cell Volume: 4815.9486793112155 Relaxation Volume: 1.1609815627798525 Relaxed Cell Vector: [16.887308826147745, 5.602503220534693e-07, 16.887308388917013, 8.762902648500947e-07, -9.743575527327867e-07, 16.887308664633633] Unrelaxed Cell Vector: [16.888672381639484, 0.0, 16.888672381639484, 0.0, 0.0, 16.888672381639484] Relaxed Cell: [[ 1.68873088e+01 0.00000000e+00 0.00000000e+00] [ 5.60250322e-07 1.68873084e+01 0.00000000e+00] [ 8.76290265e-07 -9.74357553e-07 1.68873087e+01]] Unrelaxed Cell: [[16.88867238 0. 0. ] [ 0. 16.88867238 0. ] [ 0. 0. 16.88867238]] Supercell Size: 7 Unrelaxed Cell: [[19.70345111 0. 0. ] [ 0. 19.70345111 0. ] [ 0. 0. 19.70345111]] Unrelaxed Cell Vector: [19.70345111191273, 0.0, 19.70345111191273, 0.0, 0.0, 19.70345111191273] Unrelaxed Cell Energy: -2828.0011815958965 Energy of Unrelaxed Cell With Vacancy: -2828.0011815958965 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:19 -2821.626942* 0.5249 FIRE: 1 15:54:19 -2821.651187* 0.4925 FIRE: 2 15:54:19 -2821.693500* 0.4323 FIRE: 3 15:54:19 -2821.743950* 0.3522 FIRE: 4 15:54:19 -2821.792458* 0.2611 FIRE: 5 15:54:19 -2821.830005* 0.1347 FIRE: 6 15:54:19 -2821.845799* 0.1526 FIRE: 7 15:54:19 -2821.846945* 0.1506 FIRE: 8 15:54:19 -2821.849141* 0.1466 FIRE: 9 15:54:19 -2821.852209* 0.1408 FIRE: 10 15:54:19 -2821.855914* 0.1332 FIRE: 11 15:54:19 -2821.860000* 0.1239 FIRE: 12 15:54:19 -2821.864225* 0.1132 FIRE: 13 15:54:19 -2821.868392* 0.1014 FIRE: 14 15:54:19 -2821.872787* 0.0873 FIRE: 15 15:54:19 -2821.877313* 0.0838 FIRE: 16 15:54:19 -2821.881963* 0.0975 FIRE: 17 15:54:19 -2821.886841* 0.1043 FIRE: 18 15:54:19 -2821.892082* 0.1011 FIRE: 19 15:54:19 -2821.897630* 0.0845 FIRE: 20 15:54:19 -2821.902934* 0.0523 FIRE: 21 15:54:19 -2821.906884* 0.0260 FIRE: 22 15:54:19 -2821.908688* 0.0405 FIRE: 23 15:54:19 -2821.909116* 0.0666 FIRE: 24 15:54:19 -2821.909373* 0.0627 FIRE: 25 15:54:19 -2821.909839* 0.0552 FIRE: 26 15:54:19 -2821.910430* 0.0446 FIRE: 27 15:54:19 -2821.911045* 0.0318 FIRE: 28 15:54:19 -2821.911600* 0.0179 FIRE: 29 15:54:19 -2821.912041* 0.0158 FIRE: 30 15:54:19 -2821.912367* 0.0153 FIRE: 31 15:54:19 -2821.912641* 0.0177 FIRE: 32 15:54:19 -2821.912911* 0.0240 FIRE: 33 15:54:19 -2821.913218* 0.0254 FIRE: 34 15:54:19 -2821.913555* 0.0213 FIRE: 35 15:54:19 -2821.913839* 0.0117 FIRE: 36 15:54:19 -2821.913969* 0.0147 FIRE: 37 15:54:19 -2821.913985* 0.0144 FIRE: 38 15:54:19 -2821.914017* 0.0137 FIRE: 39 15:54:19 -2821.914061* 0.0128 FIRE: 40 15:54:19 -2821.914116* 0.0115 FIRE: 41 15:54:19 -2821.914178* 0.0101 FIRE: 42 15:54:19 -2821.914244* 0.0085 FIRE: 43 15:54:19 -2821.914311* 0.0067 FIRE: 44 15:54:19 -2821.914384* 0.0058 FIRE: 45 15:54:19 -2821.914461* 0.0056 FIRE: 46 15:54:19 -2821.914539* 0.0055 FIRE: 47 15:54:19 -2821.914618* 0.0047 FIRE: 48 15:54:19 -2821.914696* 0.0031 FIRE: 49 15:54:19 -2821.914773* 0.0032 FIRE: 50 15:54:19 -2821.914851* 0.0033 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.963783 Iterations: 334 Function evaluations: 618 Current VFE: 1.9637832952985264 Energy of Supercell: -2828.0011815958965 Unrelaxed Cell Volume: 7649.391729998998 Current Relaxed Cell Volume: 7648.239663851146 Current Relaxation Volume: 1.1520661478516558 Current Cell: [[ 1.97024616e+01 0.00000000e+00 0.00000000e+00] [ 2.30063287e-07 1.97024623e+01 0.00000000e+00] [-7.07358303e-07 8.35524048e-07 1.97024618e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:25 -2821.914948* 0.0032 FIRE: 1 15:54:25 -2821.914958* 0.0031 FIRE: 2 15:54:25 -2821.914978* 0.0028 FIRE: 3 15:54:25 -2821.915004* 0.0025 FIRE: 4 15:54:25 -2821.915034* 0.0020 FIRE: 5 15:54:25 -2821.915066* 0.0015 FIRE: 6 15:54:25 -2821.915099* 0.0017 FIRE: 7 15:54:25 -2821.915131* 0.0020 FIRE: 8 15:54:25 -2821.915166* 0.0018 FIRE: 9 15:54:25 -2821.915205* 0.0023 FIRE: 10 15:54:25 -2821.915248* 0.0025 FIRE: 11 15:54:25 -2821.915295* 0.0022 FIRE: 12 15:54:25 -2821.915343* 0.0015 FIRE: 13 15:54:25 -2821.915385* 0.0011 FIRE: 14 15:54:25 -2821.915411* 0.0011 FIRE: 15 15:54:25 -2821.915418* 0.0008 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.963313 Iterations: 161 Function evaluations: 353 Current VFE: 1.9633130015176903 Energy of Supercell: -2828.0011815958965 Unrelaxed Cell Volume: 7649.391729998998 Current Relaxed Cell Volume: 7648.27568412068 Current Relaxation Volume: 1.116045878317891 Current Cell: [[ 1.97024933e+01 0.00000000e+00 0.00000000e+00] [ 2.35686698e-07 1.97024931e+01 0.00000000e+00] [-7.13568269e-07 8.30627626e-07 1.97024920e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:28 -2821.915418* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.963313 Iterations: 125 Function evaluations: 291 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:31 -2821.915418* 0.0008 FIRE: 1 15:54:31 -2821.915418* 0.0007 FIRE: 2 15:54:31 -2821.915419* 0.0007 FIRE: 3 15:54:31 -2821.915420* 0.0006 FIRE: 4 15:54:31 -2821.915421* 0.0005 FIRE: 5 15:54:31 -2821.915421* 0.0004 FIRE: 6 15:54:31 -2821.915422* 0.0003 FIRE: 7 15:54:31 -2821.915422* 0.0002 FIRE: 8 15:54:31 -2821.915422* 0.0002 FIRE: 9 15:54:31 -2821.915422* 0.0002 FIRE: 10 15:54:31 -2821.915422* 0.0002 FIRE: 11 15:54:31 -2821.915422* 0.0002 FIRE: 12 15:54:31 -2821.915422* 0.0001 FIRE: 13 15:54:31 -2821.915422* 0.0001 FIRE: 14 15:54:31 -2821.915422* 0.0001 FIRE: 15 15:54:31 -2821.915422* 0.0001 FIRE: 16 15:54:31 -2821.915422* 0.0001 FIRE: 17 15:54:31 -2821.915422* 0.0001 FIRE: 18 15:54:31 -2821.915422* 0.0001 FIRE: 19 15:54:31 -2821.915422* 0.0001 FIRE: 20 15:54:31 -2821.915422* 0.0001 Optimization terminated successfully. Current function value: 1.963309 Iterations: 197 Function evaluations: 455 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.9633090214383628 Vacancy Formation Energy (unrelaxed): 2.2517884725516524 Unrelaxed Cell Volume: 7649.391729998998 Relaxed Cell Volume: 7648.27568412068 Relaxation Volume: 1.116045878317891 Relaxed Cell Vector: [19.70248892384557, 2.402465310080813e-07, 19.702489109894188, -7.244188054478412e-07, 8.423441862902561e-07, 19.702489699569] Unrelaxed Cell Vector: [19.70345111191273, 0.0, 19.70345111191273, 0.0, 0.0, 19.70345111191273] Relaxed Cell: [[ 1.97024889e+01 0.00000000e+00 0.00000000e+00] [ 2.40246531e-07 1.97024891e+01 0.00000000e+00] [-7.24418805e-07 8.42344186e-07 1.97024897e+01]] Unrelaxed Cell: [[19.70345111 0. 0. ] [ 0. 19.70345111 0. ] [ 0. 0. 19.70345111]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.2517884725759814, 2.251788472559383, 2.2517884725516524] Formation Energy By Size: [1.9665933420328656, 1.9646920736597622, 1.9633090214383628] Relaxation Volume By Size: [1.2228924760361224, 1.1609815627798525, 1.116045878317891] [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: [2.25178847 2.25178847] Fitting Results: (array([2.25178847e+00, 4.92479687e-09]), 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: [1.96659334 1.96469207] Fitting Results: (array([1.96208044, 0.56411259]), 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: [1.22289248 1.16098156] Fitting Results: (array([ 1.0759391 , 18.36917207]), 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: [2.25178847 2.25178847] Fitting Results: (array([2.25178847e+00, 4.50974661e-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: [1.96469207 1.96330902] Fitting Results: (array([1.96095674, 0.80683128]), 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: [1.16098156 1.11604588] Fitting Results: (array([ 1.03961983, 26.21413378]), 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: [2.25178847 2.25178847 2.25178847] Fitting Results: (array([2.25178847e+00, 4.80428415e-09]), array([1.43061941e-25]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.96659334 1.96469207 1.96330902] Fitting Results: (array([1.96157669, 0.63456509]), array([4.89759849e-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: [1.22289248 1.16098156 1.11604588] Fitting Results: (array([ 1.05965726, 20.64628198]), array([5.11632825e-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: [2.25178847 2.25178847 2.25178847] Fitting Results: (array([2.25178847e+00, 2.28499586e-09, 1.07397609e-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: [1.96659334 1.96469207 1.96330902] Fitting Results: (array([ 1.95977867, 2.10859874, -6.28382592]), 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: [1.22289248 1.16098156 1.11604588] Fitting Results: (array([ 1.00154318, 68.28883326, -203.10085702]), 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: [2.25178847 2.25178847 2.25178847] Fitting Results: (array([2.25178847e+00, 3.49493857e-09, 2.51767532e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.96659334 1.96469207 1.96330902] Fitting Results: (array([ 1.96010193, 1.40066219, -14.73089907]), 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: [1.22289248 1.16098156 1.11604588] Fitting Results: (array([ 1.01199129, 45.40746709, -476.12048224]), 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: [2.25178847 2.25178847 2.25178847] Fitting Results: (array([2.25178847e+00, 3.89428089e-09, 8.15870678e-08]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.96659334 1.96469207 1.96330902] Fitting Results: (array([ 1.96031242, 1.1670073 , -47.73653117]), 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: [1.22289248 1.16098156 1.11604588] Fitting Results: (array([ 1.01879456e+00, 3.78554585e+01, -1.54290245e+03]), 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: [[2.2517884725365835, 2.2517884725385047], [2.251788472537445], [2.2517884725405173], [2.251788472539965], [2.251788472539606]] Formation Energy Fits By Size: [[1.962080441279126, 1.960956743644487], [1.9615766903580882], [1.9597786735436569], [1.960101932246153], [1.960312421606278]] Relaxation Volume Fits By Size: [[1.075939099515746, 1.0396198323038464], [1.0596572602153622], [1.0015431811945965], [1.011991293598359], [1.0187945644071155]] [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" 2.2517884725385047 "source-unit" "eV" "source-std-uncert-value" 3.9800793274485475e-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" 2.814778730273247 "source-unit" "angstrom" } "host-b" { "source-value" 2.814778730273247 "source-unit" "angstrom" } "host-c" { "source-value" 2.814778730273247 "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" 4.122450702035262 "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" 2.814778730273247 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.814778730273247 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.814778730273247 "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" 1.960956743644487 "source-unit" "eV" "source-std-uncert-value" 0.0011780768241084363 } "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" 2.814778730273247 "source-unit" "angstrom" } "host-b" { "source-value" 2.814778730273247 "source-unit" "angstrom" } "host-c" { "source-value" 2.814778730273247 "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" 4.122450702035262 "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" 2.814778730273247 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.814778730273247 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.814778730273247 "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" 1.0396198323038464 "source-unit" "angstrom^3" "source-std-uncert-value" 0.038303797892563024 } "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" 2.814778730273247 "source-unit" "angstrom" } "host-b" { "source-value" 2.814778730273247 "source-unit" "angstrom" } "host-c" { "source-value" 2.814778730273247 "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" ] } } ]