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_1959HighCutoff_Fe__MO_147603128437_004 [2.863848514854908] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.31924257 0. 0. ] [ 0. 14.31924257 0. ] [ 0. 0. 14.31924257]] Unrelaxed Cell Vector: [14.31924257427454, 0.0, 14.31924257427454, 0.0, 0.0, 14.31924257427454] Unrelaxed Cell Energy: -1044.3109946896866 Energy of Unrelaxed Cell With Vacancy: -1044.3109946896866 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:06:43 -1035.956507* 1.2688 FIRE: 1 16:06:43 -1036.082633* 1.1275 FIRE: 2 16:06:43 -1036.279546* 0.8770 FIRE: 3 16:06:43 -1036.480844* 0.5717 FIRE: 4 16:06:43 -1036.654814* 0.5105 FIRE: 5 16:06:43 -1036.805133* 0.4920 FIRE: 6 16:06:43 -1036.934314* 0.3375 FIRE: 7 16:06:43 -1037.029432* 0.2165 FIRE: 8 16:06:43 -1037.087086* 0.2213 FIRE: 9 16:06:43 -1037.109619* 0.3610 FIRE: 10 16:06:43 -1037.119610* 0.3373 FIRE: 11 16:06:43 -1037.137812* 0.2919 FIRE: 12 16:06:43 -1037.161102* 0.2291 FIRE: 13 16:06:43 -1037.185790* 0.1658 FIRE: 14 16:06:43 -1037.208476* 0.1443 FIRE: 15 16:06:43 -1037.226775* 0.1147 FIRE: 16 16:06:43 -1037.239657* 0.0756 FIRE: 17 16:06:43 -1037.247778* 0.0845 FIRE: 18 16:06:43 -1037.250465* 0.0906 FIRE: 19 16:06:43 -1037.250774* 0.0883 FIRE: 20 16:06:43 -1037.251370* 0.0836 FIRE: 21 16:06:43 -1037.252212* 0.0767 FIRE: 22 16:06:43 -1037.253240* 0.0680 FIRE: 23 16:06:43 -1037.254389* 0.0617 FIRE: 24 16:06:43 -1037.255587* 0.0567 FIRE: 25 16:06:43 -1037.256771* 0.0513 FIRE: 26 16:06:43 -1037.257999* 0.0472 FIRE: 27 16:06:43 -1037.259203* 0.0457 FIRE: 28 16:06:43 -1037.260322* 0.0424 FIRE: 29 16:06:43 -1037.261328* 0.0363 FIRE: 30 16:06:43 -1037.262239* 0.0282 FIRE: 31 16:06:43 -1037.263103* 0.0295 FIRE: 32 16:06:43 -1037.263948* 0.0241 FIRE: 33 16:06:43 -1037.264761* 0.0201 FIRE: 34 16:06:43 -1037.265498* 0.0251 FIRE: 35 16:06:43 -1037.266124* 0.0290 FIRE: 36 16:06:43 -1037.266587* 0.0233 FIRE: 37 16:06:43 -1037.266709* 0.0131 FIRE: 38 16:06:44 -1037.266746* 0.0124 FIRE: 39 16:06:44 -1037.266812* 0.0110 FIRE: 40 16:06:44 -1037.266894* 0.0090 FIRE: 41 16:06:44 -1037.266978* 0.0065 FIRE: 42 16:06:44 -1037.267050* 0.0068 FIRE: 43 16:06:44 -1037.267101* 0.0069 FIRE: 44 16:06:44 -1037.267132* 0.0068 FIRE: 45 16:06:44 -1037.267151* 0.0062 FIRE: 46 16:06:44 -1037.267167* 0.0056 FIRE: 47 16:06:44 -1037.267187* 0.0060 FIRE: 48 16:06:44 -1037.267211* 0.0050 FIRE: 49 16:06:44 -1037.267232* 0.0048 FIRE: 50 16:06:44 -1037.267237* 0.0049 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.862176 Iterations: 498 Function evaluations: 847 Current VFE: 2.8621764010542847 Energy of Supercell: -1044.3109946896866 Unrelaxed Cell Volume: 2936.0276340341948 Current Relaxed Cell Volume: 2931.1356582479293 Current Relaxation Volume: 4.891975786265448 Current Cell: [[ 1.43112836e+01 0.00000000e+00 0.00000000e+00] [ 6.89572256e-07 1.43112862e+01 0.00000000e+00] [ 7.47713064e-07 -5.42093951e-08 1.43112861e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:23 -1037.271574* 0.0049 FIRE: 1 16:07:23 -1037.271584* 0.0044 FIRE: 2 16:07:23 -1037.271600* 0.0035 FIRE: 3 16:07:23 -1037.271615* 0.0027 FIRE: 4 16:07:23 -1037.271625* 0.0017 FIRE: 5 16:07:23 -1037.271628* 0.0012 FIRE: 6 16:07:23 -1037.271628* 0.0012 FIRE: 7 16:07:23 -1037.271629* 0.0011 FIRE: 8 16:07:23 -1037.271629* 0.0010 FIRE: 9 16:07:23 -1037.271630* 0.0009 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.862121 Iterations: 131 Function evaluations: 313 Current VFE: 2.862120885468812 Energy of Supercell: -1044.3109946896866 Unrelaxed Cell Volume: 2936.0276340341948 Current Relaxed Cell Volume: 2931.133055644052 Current Relaxation Volume: 4.894578390142669 Current Cell: [[ 1.43112821e+01 0.00000000e+00 0.00000000e+00] [ 7.10418761e-07 1.43112807e+01 0.00000000e+00] [ 7.52583553e-07 -5.61675533e-08 1.43112804e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:37 -1037.271630* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.862121 Iterations: 123 Function evaluations: 298 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:50 -1037.271630* 0.0009 FIRE: 1 16:07:50 -1037.271630* 0.0008 FIRE: 2 16:07:50 -1037.271630* 0.0006 FIRE: 3 16:07:50 -1037.271631* 0.0005 FIRE: 4 16:07:50 -1037.271631* 0.0005 FIRE: 5 16:07:50 -1037.271631* 0.0005 FIRE: 6 16:07:50 -1037.271631* 0.0004 FIRE: 7 16:07:51 -1037.271631* 0.0003 FIRE: 8 16:07:51 -1037.271631* 0.0002 FIRE: 9 16:07:51 -1037.271631* 0.0002 FIRE: 10 16:07:51 -1037.271631* 0.0002 FIRE: 11 16:07:51 -1037.271631* 0.0001 FIRE: 12 16:07:51 -1037.271631* 0.0001 FIRE: 13 16:07:51 -1037.271631* 0.0001 FIRE: 14 16:07:51 -1037.271631* 0.0001 FIRE: 15 16:07:51 -1037.271631* 0.0001 FIRE: 16 16:07:51 -1037.271631* 0.0001 FIRE: 17 16:07:51 -1037.271631* 0.0001 FIRE: 18 16:07:51 -1037.271631* 0.0001 FIRE: 19 16:07:51 -1037.271631* 0.0001 FIRE: 20 16:07:51 -1037.271631* 0.0001 Optimization terminated successfully. Current function value: 2.862119 Iterations: 171 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.862119216936435 Vacancy Formation Energy (unrelaxed): 4.177243978778506 Unrelaxed Cell Volume: 2936.0276340341948 Relaxed Cell Volume: 2931.133055644052 Relaxation Volume: 4.894578390142669 Relaxed Cell Vector: [14.311282164184707, 7.284442569724191e-07, 14.31128241305723, 7.411042824620847e-07, -5.6926237795994927e-08, 14.31128281266681] Unrelaxed Cell Vector: [14.31924257427454, 0.0, 14.31924257427454, 0.0, 0.0, 14.31924257427454] Relaxed Cell: [[ 1.43112822e+01 0.00000000e+00 0.00000000e+00] [ 7.28444257e-07 1.43112824e+01 0.00000000e+00] [ 7.41104282e-07 -5.69262378e-08 1.43112828e+01]] Unrelaxed Cell: [[14.31924257 0. 0. ] [ 0. 14.31924257 0. ] [ 0. 0. 14.31924257]] Supercell Size: 6 Unrelaxed Cell: [[17.18309109 0. 0. ] [ 0. 17.18309109 0. ] [ 0. 0. 17.18309109]] Unrelaxed Cell Vector: [17.183091089129448, 0.0, 17.183091089129448, 0.0, 0.0, 17.183091089129448] Unrelaxed Cell Energy: -1804.5693988242276 Energy of Unrelaxed Cell With Vacancy: -1804.5693988242276 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:12 -1796.214911* 1.2688 FIRE: 1 16:08:12 -1796.341040* 1.1275 FIRE: 2 16:08:12 -1796.537964* 0.8770 FIRE: 3 16:08:12 -1796.739293* 0.5717 FIRE: 4 16:08:12 -1796.913335* 0.5104 FIRE: 5 16:08:12 -1797.063770* 0.4920 FIRE: 6 16:08:12 -1797.193078* 0.3377 FIRE: 7 16:08:12 -1797.288305* 0.2164 FIRE: 8 16:08:12 -1797.346090* 0.2211 FIRE: 9 16:08:12 -1797.368641* 0.3603 FIRE: 10 16:08:12 -1797.378565* 0.3366 FIRE: 11 16:08:12 -1797.396659* 0.2914 FIRE: 12 16:08:12 -1797.419865* 0.2288 FIRE: 13 16:08:12 -1797.444608* 0.1657 FIRE: 14 16:08:12 -1797.467678* 0.1443 FIRE: 15 16:08:12 -1797.486953* 0.1149 FIRE: 16 16:08:12 -1797.501702* 0.0767 FIRE: 17 16:08:12 -1797.513171* 0.0857 FIRE: 18 16:08:12 -1797.521031* 0.0958 FIRE: 19 16:08:13 -1797.525312* 0.1030 FIRE: 20 16:08:13 -1797.526924* 0.1594 FIRE: 21 16:08:13 -1797.527698* 0.1564 FIRE: 22 16:08:13 -1797.529185* 0.1504 FIRE: 23 16:08:13 -1797.531267* 0.1416 FIRE: 24 16:08:13 -1797.533785* 0.1303 FIRE: 25 16:08:13 -1797.536559* 0.1167 FIRE: 26 16:08:13 -1797.539402* 0.1013 FIRE: 27 16:08:13 -1797.542145* 0.0846 FIRE: 28 16:08:13 -1797.544894* 0.0652 FIRE: 29 16:08:13 -1797.547440* 0.0438 FIRE: 30 16:08:13 -1797.549570* 0.0385 FIRE: 31 16:08:13 -1797.551147* 0.0340 FIRE: 32 16:08:13 -1797.552208* 0.0349 FIRE: 33 16:08:13 -1797.553014* 0.0331 FIRE: 34 16:08:13 -1797.553960* 0.0407 FIRE: 35 16:08:13 -1797.555348* 0.0421 FIRE: 36 16:08:13 -1797.557099* 0.0364 FIRE: 37 16:08:13 -1797.558645* 0.0236 FIRE: 38 16:08:13 -1797.559305* 0.0188 FIRE: 39 16:08:13 -1797.559398* 0.0180 FIRE: 40 16:08:13 -1797.559564* 0.0163 FIRE: 41 16:08:13 -1797.559773* 0.0139 FIRE: 42 16:08:13 -1797.559987* 0.0108 FIRE: 43 16:08:14 -1797.560175* 0.0089 FIRE: 44 16:08:14 -1797.560316* 0.0103 FIRE: 45 16:08:14 -1797.560404* 0.0110 FIRE: 46 16:08:14 -1797.560446* 0.0093 FIRE: 47 16:08:14 -1797.560442* 0.0070 FIRE: 48 16:08:14 -1797.560446* 0.0068 FIRE: 49 16:08:14 -1797.560452* 0.0066 FIRE: 50 16:08:14 -1797.560462* 0.0062 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.829092 Iterations: 461 Function evaluations: 815 Current VFE: 2.829091842480466 Energy of Supercell: -1804.5693988242276 Unrelaxed Cell Volume: 5073.455751611088 Current Relaxed Cell Volume: 5068.482530713292 Current Relaxation Volume: 4.973220897795727 Current Cell: [[ 1.71774773e+01 0.00000000e+00 0.00000000e+00] [-3.28651567e-05 1.71774706e+01 0.00000000e+00] [ 1.79892970e-05 9.56670428e-07 1.71774763e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:07 -1797.563063* 0.0056 FIRE: 1 16:09:07 -1797.563080* 0.0049 FIRE: 2 16:09:07 -1797.563105* 0.0037 FIRE: 3 16:09:07 -1797.563126* 0.0021 FIRE: 4 16:09:07 -1797.563133* 0.0012 FIRE: 5 16:09:07 -1797.563133* 0.0011 FIRE: 6 16:09:07 -1797.563133* 0.0010 FIRE: 7 16:09:07 -1797.563134* 0.0010 FIRE: 8 16:09:07 -1797.563135* 0.0010 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.829020 Iterations: 224 Function evaluations: 452 Current VFE: 2.8290200580884175 Energy of Supercell: -1804.5693988242276 Unrelaxed Cell Volume: 5073.455751611088 Current Relaxed Cell Volume: 5068.4855188917 Current Relaxation Volume: 4.97023271938815 Current Cell: [[1.71774789e+01 0.00000000e+00 0.00000000e+00] [1.42068331e-07 1.71774772e+01 0.00000000e+00] [1.68620722e-07 2.33159998e-06 1.71774781e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:40 -1797.563135* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.829020 Iterations: 116 Function evaluations: 296 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:52 -1797.563135* 0.0010 FIRE: 1 16:09:52 -1797.563135* 0.0009 FIRE: 2 16:09:52 -1797.563137* 0.0009 FIRE: 3 16:09:52 -1797.563138* 0.0008 FIRE: 4 16:09:52 -1797.563140* 0.0007 FIRE: 5 16:09:52 -1797.563141* 0.0007 FIRE: 6 16:09:52 -1797.563143* 0.0006 FIRE: 7 16:09:52 -1797.563145* 0.0006 FIRE: 8 16:09:52 -1797.563146* 0.0005 FIRE: 9 16:09:52 -1797.563147* 0.0003 FIRE: 10 16:09:52 -1797.563148* 0.0002 FIRE: 11 16:09:52 -1797.563148* 0.0003 FIRE: 12 16:09:52 -1797.563148* 0.0003 FIRE: 13 16:09:52 -1797.563148* 0.0002 FIRE: 14 16:09:52 -1797.563148* 0.0002 FIRE: 15 16:09:52 -1797.563148* 0.0001 FIRE: 16 16:09:52 -1797.563148* 0.0001 FIRE: 17 16:09:52 -1797.563148* 0.0001 FIRE: 18 16:09:52 -1797.563148* 0.0001 FIRE: 19 16:09:52 -1797.563148* 0.0001 FIRE: 20 16:09:52 -1797.563148* 0.0001 Optimization terminated successfully. Current function value: 2.829007 Iterations: 175 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.8290068601797884 Vacancy Formation Energy (unrelaxed): 4.177243978766455 Unrelaxed Cell Volume: 5073.455751611088 Relaxed Cell Volume: 5068.4855188917 Relaxation Volume: 4.97023271938815 Relaxed Cell Vector: [17.177479693517235, 1.4548737293258887e-07, 17.17747758582897, 1.730571161741611e-07, 2.2691887727948635e-06, 17.177482171166393] Unrelaxed Cell Vector: [17.183091089129448, 0.0, 17.183091089129448, 0.0, 0.0, 17.183091089129448] Relaxed Cell: [[1.71774797e+01 0.00000000e+00 0.00000000e+00] [1.45487373e-07 1.71774776e+01 0.00000000e+00] [1.73057116e-07 2.26918877e-06 1.71774822e+01]] Unrelaxed Cell: [[17.18309109 0. 0. ] [ 0. 17.18309109 0. ] [ 0. 0. 17.18309109]] Supercell Size: 7 Unrelaxed Cell: [[20.0469396 0. 0. ] [ 0. 20.0469396 0. ] [ 0. 0. 20.0469396]] Unrelaxed Cell Vector: [20.046939603984356, 0.0, 20.046939603984356, 0.0, 0.0, 20.046939603984356] Unrelaxed Cell Energy: -2865.5893694296715 Energy of Unrelaxed Cell With Vacancy: -2865.5893694296715 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:13 -2857.234881* 1.2688 FIRE: 1 16:10:13 -2857.361011* 1.1275 FIRE: 2 16:10:13 -2857.557934* 0.8770 FIRE: 3 16:10:13 -2857.759262* 0.5717 FIRE: 4 16:10:13 -2857.933302* 0.5104 FIRE: 5 16:10:14 -2858.083740* 0.4919 FIRE: 6 16:10:14 -2858.213065* 0.3377 FIRE: 7 16:10:14 -2858.308332* 0.2165 FIRE: 8 16:10:14 -2858.366175* 0.2211 FIRE: 9 16:10:14 -2858.388775* 0.3603 FIRE: 10 16:10:14 -2858.398702* 0.3366 FIRE: 11 16:10:14 -2858.416799* 0.2914 FIRE: 12 16:10:14 -2858.440010* 0.2288 FIRE: 13 16:10:14 -2858.464751* 0.1656 FIRE: 14 16:10:14 -2858.487802* 0.1442 FIRE: 15 16:10:14 -2858.507030* 0.1148 FIRE: 16 16:10:14 -2858.521707* 0.0766 FIRE: 17 16:10:14 -2858.533121* 0.0858 FIRE: 18 16:10:14 -2858.541123* 0.0960 FIRE: 19 16:10:14 -2858.546141* 0.1029 FIRE: 20 16:10:14 -2858.549619* 0.1595 FIRE: 21 16:10:14 -2858.554251* 0.1920 FIRE: 22 16:10:14 -2858.562508* 0.1872 FIRE: 23 16:10:14 -2858.573793* 0.1379 FIRE: 24 16:10:14 -2858.583549* 0.0512 FIRE: 25 16:10:14 -2858.587499* 0.0564 FIRE: 26 16:10:14 -2858.588509* 0.0519 FIRE: 27 16:10:14 -2858.590250* 0.0433 FIRE: 28 16:10:14 -2858.592271* 0.0318 FIRE: 29 16:10:14 -2858.594134* 0.0187 FIRE: 30 16:10:14 -2858.595567* 0.0236 FIRE: 31 16:10:14 -2858.596536* 0.0349 FIRE: 32 16:10:14 -2858.597142* 0.0397 FIRE: 33 16:10:14 -2858.597493* 0.0369 FIRE: 34 16:10:14 -2858.597537* 0.0260 FIRE: 35 16:10:15 -2858.597580* 0.0253 FIRE: 36 16:10:15 -2858.597663* 0.0239 FIRE: 37 16:10:15 -2858.597778* 0.0220 FIRE: 38 16:10:15 -2858.597914* 0.0194 FIRE: 39 16:10:15 -2858.598059* 0.0164 FIRE: 40 16:10:15 -2858.598200* 0.0130 FIRE: 41 16:10:15 -2858.598326* 0.0092 FIRE: 42 16:10:15 -2858.598434* 0.0062 FIRE: 43 16:10:15 -2858.598507* 0.0040 FIRE: 44 16:10:15 -2858.598528* 0.0044 FIRE: 45 16:10:15 -2858.598529* 0.0044 FIRE: 46 16:10:15 -2858.598531* 0.0043 FIRE: 47 16:10:15 -2858.598533* 0.0041 FIRE: 48 16:10:15 -2858.598535* 0.0039 FIRE: 49 16:10:15 -2858.598538* 0.0036 FIRE: 50 16:10:16 -2858.598542* 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: 2.811921 Iterations: 526 Function evaluations: 902 Current VFE: 2.8119209240458076 Energy of Supercell: -2865.5893694296715 Unrelaxed Cell Volume: 8056.459827789831 Current Relaxed Cell Volume: 8051.449331868497 Current Relaxation Volume: 5.010495921334041 Current Cell: [[ 2.00427889e+01 0.00000000e+00 0.00000000e+00] [-7.47478323e-07 2.00427751e+01 0.00000000e+00] [-1.55434618e-06 5.97108567e-07 2.00427846e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:47 -2858.600205* 0.0025 FIRE: 1 16:11:47 -2858.600210* 0.0021 FIRE: 2 16:11:47 -2858.600219* 0.0019 FIRE: 3 16:11:47 -2858.600229* 0.0018 FIRE: 4 16:11:47 -2858.600240* 0.0016 FIRE: 5 16:11:48 -2858.600250* 0.0013 FIRE: 6 16:11:48 -2858.600259* 0.0013 FIRE: 7 16:11:48 -2858.600269* 0.0012 FIRE: 8 16:11:48 -2858.600278* 0.0008 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.811848 Iterations: 135 Function evaluations: 321 Current VFE: 2.8118476917384214 Energy of Supercell: -2865.5893694296715 Unrelaxed Cell Volume: 8056.459827789831 Current Relaxed Cell Volume: 8051.453843896348 Current Relaxation Volume: 5.005983893483062 Current Cell: [[ 2.00427867e+01 0.00000000e+00 0.00000000e+00] [-7.62728901e-07 2.00427854e+01 0.00000000e+00] [-1.55862528e-06 6.14061306e-07 2.00427877e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:14 -2858.600278* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.811848 Iterations: 118 Function evaluations: 296 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:40 -2858.600278* 0.0008 FIRE: 1 16:12:40 -2858.600279* 0.0007 FIRE: 2 16:12:40 -2858.600280* 0.0006 FIRE: 3 16:12:40 -2858.600281* 0.0005 FIRE: 4 16:12:40 -2858.600283* 0.0005 FIRE: 5 16:12:40 -2858.600284* 0.0005 FIRE: 6 16:12:40 -2858.600286* 0.0004 FIRE: 7 16:12:40 -2858.600287* 0.0004 FIRE: 8 16:12:40 -2858.600289* 0.0004 FIRE: 9 16:12:40 -2858.600290* 0.0003 FIRE: 10 16:12:40 -2858.600292* 0.0002 FIRE: 11 16:12:40 -2858.600292* 0.0004 FIRE: 12 16:12:40 -2858.600292* 0.0004 FIRE: 13 16:12:40 -2858.600292* 0.0003 FIRE: 14 16:12:40 -2858.600292* 0.0003 FIRE: 15 16:12:40 -2858.600292* 0.0002 FIRE: 16 16:12:40 -2858.600292* 0.0001 FIRE: 17 16:12:40 -2858.600292* 0.0002 FIRE: 18 16:12:40 -2858.600292* 0.0002 FIRE: 19 16:12:40 -2858.600292* 0.0001 FIRE: 20 16:12:41 -2858.600292* 0.0001 Optimization terminated successfully. Current function value: 2.811833 Iterations: 211 Function evaluations: 474 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.8118330585125477 Vacancy Formation Energy (unrelaxed): 4.177243978759179 Unrelaxed Cell Volume: 8056.459827789831 Relaxed Cell Volume: 8051.453843896348 Relaxation Volume: 5.005983893483062 Relaxed Cell Vector: [20.042781824284916, -7.822032294820317e-07, 20.042781046043913, -1.5853987729041876e-06, 6.317131566744399e-07, 20.042784489040066] Unrelaxed Cell Vector: [20.046939603984356, 0.0, 20.046939603984356, 0.0, 0.0, 20.046939603984356] Relaxed Cell: [[ 2.00427818e+01 0.00000000e+00 0.00000000e+00] [-7.82203229e-07 2.00427810e+01 0.00000000e+00] [-1.58539877e-06 6.31713157e-07 2.00427845e+01]] Unrelaxed Cell: [[20.0469396 0. 0. ] [ 0. 20.0469396 0. ] [ 0. 0. 20.0469396]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [4.177243978778506, 4.177243978766455, 4.177243978759179] Formation Energy By Size: [2.862119216936435, 2.8290068601797884, 2.8118330585125477] Relaxation Volume By Size: [4.894578390142669, 4.97023271938815, 5.005983893483062] [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: [4.17724398 4.17724398] Fitting Results: (array([4.17724398e+00, 3.57550427e-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: [2.86211922 2.82900686] Fitting Results: (array([2.78352285, 9.82454541]), 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: [4.89457839 4.97023272] Fitting Results: (array([ 5.0741535, -22.4468889]), 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: [4.17724398 4.17724398] Fitting Results: (array([4.17724398e+00, 4.24412258e-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: [2.82900686 2.81183306] Fitting Results: (array([ 2.78262407, 10.01868203]), 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: [4.97023272 5.00598389] Fitting Results: (array([ 5.06678904, -20.85616525]), 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: [4.17724398 4.17724398 4.17724398] Fitting Results: (array([4.17724398e+00, 3.76961616e-09]), array([3.72303217e-25]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.86211922 2.82900686 2.81183306] Fitting Results: (array([2.78311993, 9.88089628]), array([3.13322562e-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: [4.89457839 4.97023272 5.00598389] Fitting Results: (array([ 5.07085203, -21.9851591 ]), array([2.1036148e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [4.17724398 4.17724398 4.17724398] Fitting Results: (array([ 4.17724398e+00, 7.83371445e-09, -1.73253075e-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: [2.86211922 2.82900686 2.81183306] Fitting Results: (array([ 2.7816818 , 11.05989042, -5.02606835]), 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: [4.89457839 4.97023272 5.00598389] Fitting Results: (array([ 5.05906823, -12.32467434, -41.18278052]), 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: [4.17724398 4.17724398 4.17724398] Fitting Results: (array([ 4.17724398e+00, 5.88184331e-09, -4.06149628e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.86211922 2.82900686 2.81183306] Fitting Results: (array([ 2.78194036, 10.49365297, -11.78239286]), 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: [4.89457839 4.97023272 5.00598389] Fitting Results: (array([ 5.0611868 , -16.96433119, -96.54299647]), 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: [4.17724398 4.17724398 4.17724398] Fitting Results: (array([ 4.17724398e+00, 5.23762708e-09, -1.31615689e-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: [2.86211922 2.82900686 2.81183306] Fitting Results: (array([ 2.78210872, 10.30676597, -38.18168607]), 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: [4.89457839 4.97023272 5.00598389] Fitting Results: (array([ 5.0625663 , -18.49565269, -312.85447937]), 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: [[4.177243978749902, 4.177243978746806], [4.177243978748515], [4.177243978743555], [4.177243978744447], [4.17724397874503]] Formation Energy Fits By Size: [[2.7835228536459335, 2.782624072999762], [2.7831199324646807], [2.781681802967482], [2.781940358878392], [2.782108717124663]] Relaxation Volume Fits By Size: [[5.074153501318757, 5.066789039975198], [5.070852031180878], [5.059068233727918], [5.0611867984958065], [5.062566298379122]] [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" 4.177243978746806 "source-unit" "eV" "source-std-uncert-value" 1.4633225873695116e-05 } "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" 2.863848514854908 "source-unit" "angstrom" } "host-b" { "source-value" 2.863848514854908 "source-unit" "angstrom" } "host-c" { "source-value" 2.863848514854908 "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" 4.177243978760315 "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" 2.863848514854908 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863848514854908 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863848514854908 "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" 2.782624072999762 "source-unit" "eV" "source-std-uncert-value" 0.0009423836506604804 } "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" 2.863848514854908 "source-unit" "angstrom" } "host-b" { "source-value" 2.863848514854908 "source-unit" "angstrom" } "host-c" { "source-value" 2.863848514854908 "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" 4.177243978760315 "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" 2.863848514854908 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863848514854908 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863848514854908 "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" 5.066789039975198 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00919925536805374 } "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" 2.863848514854908 "source-unit" "angstrom" } "host-b" { "source-value" 2.863848514854908 "source-unit" "angstrom" } "host-c" { "source-value" 2.863848514854908 "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" ] } } ]