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_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 [2.8665000349283223] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.33250017 0. 0. ] [ 0. 14.33250017 0. ] [ 0. 0. 14.33250017]] Unrelaxed Cell Vector: [14.332500174641611, 0.0, 14.332500174641611, 0.0, 0.0, 14.332500174641611] Unrelaxed Cell Energy: -1070.0000173369076 Energy of Unrelaxed Cell With Vacancy: -1070.0000173369076 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:43 -1063.608919* 0.5093 FIRE: 1 15:53:43 -1063.629419* 0.4756 FIRE: 2 15:53:43 -1063.664903* 0.4129 FIRE: 3 15:53:43 -1063.706767* 0.3292 FIRE: 4 15:53:43 -1063.746805* 0.2343 FIRE: 5 15:53:43 -1063.780019* 0.1560 FIRE: 6 15:53:43 -1063.805427* 0.1684 FIRE: 7 15:53:43 -1063.824333* 0.1531 FIRE: 8 15:53:43 -1063.838709* 0.1034 FIRE: 9 15:53:43 -1063.845775* 0.0859 FIRE: 10 15:53:43 -1063.846393* 0.0837 FIRE: 11 15:53:43 -1063.847568* 0.0794 FIRE: 12 15:53:43 -1063.849189* 0.0731 FIRE: 13 15:53:43 -1063.851102* 0.0650 FIRE: 14 15:53:43 -1063.853131* 0.0551 FIRE: 15 15:53:43 -1063.855095* 0.0439 FIRE: 16 15:53:43 -1063.856828* 0.0316 FIRE: 17 15:53:43 -1063.858322* 0.0188 FIRE: 18 15:53:43 -1063.859342* 0.0119 FIRE: 19 15:53:43 -1063.859712* 0.0152 FIRE: 20 15:53:43 -1063.859726* 0.0151 FIRE: 21 15:53:43 -1063.859754* 0.0147 FIRE: 22 15:53:43 -1063.859794* 0.0142 FIRE: 23 15:53:43 -1063.859844* 0.0136 FIRE: 24 15:53:43 -1063.859901* 0.0128 FIRE: 25 15:53:43 -1063.859964* 0.0119 FIRE: 26 15:53:43 -1063.860028* 0.0109 FIRE: 27 15:53:43 -1063.860097* 0.0096 FIRE: 28 15:53:43 -1063.860169* 0.0080 FIRE: 29 15:53:43 -1063.860238* 0.0062 FIRE: 30 15:53:43 -1063.860297* 0.0049 FIRE: 31 15:53:43 -1063.860342* 0.0055 FIRE: 32 15:53:43 -1063.860372* 0.0059 FIRE: 33 15:53:43 -1063.860391* 0.0059 FIRE: 34 15:53:43 -1063.860405* 0.0054 FIRE: 35 15:53:43 -1063.860419* 0.0057 FIRE: 36 15:53:43 -1063.860434* 0.0057 FIRE: 37 15:53:43 -1063.860443* 0.0045 FIRE: 38 15:53:43 -1063.860445* 0.0044 FIRE: 39 15:53:43 -1063.860449* 0.0041 FIRE: 40 15:53:43 -1063.860455* 0.0037 FIRE: 41 15:53:43 -1063.860462* 0.0032 FIRE: 42 15:53:43 -1063.860469* 0.0026 FIRE: 43 15:53:43 -1063.860476* 0.0019 FIRE: 44 15:53:43 -1063.860482* 0.0012 FIRE: 45 15:53:43 -1063.860487* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.857663 Iterations: 477 Function evaluations: 838 Current VFE: 1.8576626611188658 Energy of Supercell: -1070.0000173369076 Unrelaxed Cell Volume: 2944.1902300780557 Current Relaxed Cell Volume: 2941.035539186865 Current Relaxation Volume: 3.154690891190512 Current Cell: [[ 1.43273792e+01 0.00000000e+00 0.00000000e+00] [ 1.02835963e-07 1.43273791e+01 0.00000000e+00] [-3.59329433e-07 3.25305353e-07 1.43273795e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:47 -1063.862355* 0.0019 FIRE: 1 15:53:47 -1063.862355* 0.0018 FIRE: 2 15:53:47 -1063.862357* 0.0016 FIRE: 3 15:53:47 -1063.862359* 0.0013 FIRE: 4 15:53:47 -1063.862360* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.857657 Iterations: 148 Function evaluations: 328 Current VFE: 1.8576569678384658 Energy of Supercell: -1070.0000173369076 Unrelaxed Cell Volume: 2944.1902300780557 Current Relaxed Cell Volume: 2941.0336524573113 Current Relaxation Volume: 3.1565776207444287 Current Cell: [[ 1.43273760e+01 0.00000000e+00 0.00000000e+00] [ 1.05324730e-07 1.43273764e+01 0.00000000e+00] [-3.60154765e-07 3.24171753e-07 1.43273761e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:48 -1063.862360* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.857657 Iterations: 119 Function evaluations: 294 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:50 -1063.862360* 0.0010 FIRE: 1 15:53:50 -1063.862361* 0.0009 FIRE: 2 15:53:50 -1063.862361* 0.0009 FIRE: 3 15:53:50 -1063.862362* 0.0008 FIRE: 4 15:53:50 -1063.862362* 0.0007 FIRE: 5 15:53:50 -1063.862363* 0.0005 FIRE: 6 15:53:50 -1063.862364* 0.0003 FIRE: 7 15:53:50 -1063.862364* 0.0002 FIRE: 8 15:53:50 -1063.862364* 0.0001 FIRE: 9 15:53:50 -1063.862364* 0.0001 FIRE: 10 15:53:50 -1063.862364* 0.0001 FIRE: 11 15:53:50 -1063.862364* 0.0001 FIRE: 12 15:53:50 -1063.862364* 0.0001 FIRE: 13 15:53:50 -1063.862364* 0.0001 FIRE: 14 15:53:50 -1063.862364* 0.0001 FIRE: 15 15:53:50 -1063.862364* 0.0001 FIRE: 16 15:53:50 -1063.862364* 0.0000 FIRE: 17 15:53:50 -1063.862364* 0.0000 FIRE: 18 15:53:50 -1063.862364* 0.0000 FIRE: 19 15:53:50 -1063.862364* 0.0000 FIRE: 20 15:53:50 -1063.862364* 0.0000 Optimization terminated successfully. Current function value: 1.857653 Iterations: 179 Function evaluations: 432 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.8576532216352462 Vacancy Formation Energy (unrelaxed): 2.1110978508374956 Unrelaxed Cell Volume: 2944.1902300780557 Relaxed Cell Volume: 2941.0336524573113 Relaxation Volume: 3.1565776207444287 Relaxed Cell Vector: [14.327372843761992, 1.0378014075317352e-07, 14.327372902425914, -3.6845482343519755e-07, 3.3326904944736263e-07, 14.327372816383875] Unrelaxed Cell Vector: [14.332500174641611, 0.0, 14.332500174641611, 0.0, 0.0, 14.332500174641611] Relaxed Cell: [[ 1.43273728e+01 0.00000000e+00 0.00000000e+00] [ 1.03780141e-07 1.43273729e+01 0.00000000e+00] [-3.68454823e-07 3.33269049e-07 1.43273728e+01]] Unrelaxed Cell: [[14.33250017 0. 0. ] [ 0. 14.33250017 0. ] [ 0. 0. 14.33250017]] Supercell Size: 6 Unrelaxed Cell: [[17.19900021 0. 0. ] [ 0. 17.19900021 0. ] [ 0. 0. 17.19900021]] Unrelaxed Cell Vector: [17.199000209569935, 0.0, 17.199000209569935, 0.0, 0.0, 17.199000209569935] Unrelaxed Cell Energy: -1848.960029958088 Energy of Unrelaxed Cell With Vacancy: -1848.960029958088 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:52 -1842.568932* 0.5093 FIRE: 1 15:53:52 -1842.589432* 0.4756 FIRE: 2 15:53:52 -1842.624916* 0.4129 FIRE: 3 15:53:52 -1842.666780* 0.3292 FIRE: 4 15:53:52 -1842.706818* 0.2343 FIRE: 5 15:53:52 -1842.740032* 0.1560 FIRE: 6 15:53:52 -1842.765439* 0.1684 FIRE: 7 15:53:52 -1842.784340* 0.1531 FIRE: 8 15:53:52 -1842.798712* 0.1034 FIRE: 9 15:53:52 -1842.805788* 0.0859 FIRE: 10 15:53:52 -1842.806408* 0.0837 FIRE: 11 15:53:52 -1842.807589* 0.0794 FIRE: 12 15:53:52 -1842.809219* 0.0731 FIRE: 13 15:53:52 -1842.811143* 0.0650 FIRE: 14 15:53:52 -1842.813187* 0.0551 FIRE: 15 15:53:52 -1842.815169* 0.0439 FIRE: 16 15:53:52 -1842.816926* 0.0315 FIRE: 17 15:53:52 -1842.818456* 0.0195 FIRE: 18 15:53:52 -1842.819533* 0.0128 FIRE: 19 15:53:52 -1842.820000* 0.0152 FIRE: 20 15:53:52 -1842.819886* 0.0294 FIRE: 21 15:53:52 -1842.819918* 0.0290 FIRE: 22 15:53:52 -1842.819981* 0.0282 FIRE: 23 15:53:52 -1842.820070* 0.0270 FIRE: 24 15:53:52 -1842.820181* 0.0255 FIRE: 25 15:53:52 -1842.820307* 0.0237 FIRE: 26 15:53:52 -1842.820442* 0.0216 FIRE: 27 15:53:52 -1842.820577* 0.0192 FIRE: 28 15:53:52 -1842.820718* 0.0163 FIRE: 29 15:53:52 -1842.820856* 0.0128 FIRE: 30 15:53:52 -1842.820974* 0.0088 FIRE: 31 15:53:52 -1842.821058* 0.0051 FIRE: 32 15:53:52 -1842.821098* 0.0063 FIRE: 33 15:53:52 -1842.821101* 0.0069 FIRE: 34 15:53:52 -1842.821104* 0.0069 FIRE: 35 15:53:52 -1842.821109* 0.0068 FIRE: 36 15:53:52 -1842.821117* 0.0066 FIRE: 37 15:53:52 -1842.821128* 0.0063 FIRE: 38 15:53:52 -1842.821139* 0.0061 FIRE: 39 15:53:52 -1842.821152* 0.0057 FIRE: 40 15:53:52 -1842.821166* 0.0053 FIRE: 41 15:53:52 -1842.821181* 0.0049 FIRE: 42 15:53:52 -1842.821197* 0.0043 FIRE: 43 15:53:52 -1842.821213* 0.0036 FIRE: 44 15:53:52 -1842.821228* 0.0029 FIRE: 45 15:53:52 -1842.821240* 0.0020 FIRE: 46 15:53:52 -1842.821250* 0.0028 FIRE: 47 15:53:52 -1842.821256* 0.0036 FIRE: 48 15:53:52 -1842.821262* 0.0040 FIRE: 49 15:53:52 -1842.821268* 0.0040 FIRE: 50 15:53:52 -1842.821276* 0.0035 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.857675 Iterations: 269 Function evaluations: 536 Current VFE: 1.8576754506746056 Energy of Supercell: -1848.960029958088 Unrelaxed Cell Volume: 5087.560717574885 Current Relaxed Cell Volume: 5084.413449600568 Current Relaxation Volume: 3.1472679743164917 Current Cell: [[1.71954535e+01 0.00000000e+00 0.00000000e+00] [1.22138848e-04 1.71954522e+01 0.00000000e+00] [3.35245829e-06 1.19793799e-05 1.71954530e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:55 -1842.822354* 0.0046 FIRE: 1 15:53:55 -1842.822358* 0.0043 FIRE: 2 15:53:55 -1842.822363* 0.0037 FIRE: 3 15:53:55 -1842.822369* 0.0028 FIRE: 4 15:53:55 -1842.822374* 0.0018 FIRE: 5 15:53:55 -1842.822376* 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.857653 Iterations: 178 Function evaluations: 392 Current VFE: 1.857653442740002 Energy of Supercell: -1848.960029958088 Unrelaxed Cell Volume: 5087.560717574885 Current Relaxed Cell Volume: 5084.404188745341 Current Relaxation Volume: 3.1565288295432765 Current Cell: [[1.71954418e+01 0.00000000e+00 0.00000000e+00] [2.23529773e-07 1.71954424e+01 0.00000000e+00] [4.48781954e-06 1.23541830e-05 1.71954433e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:58 -1842.822376* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.857653 Iterations: 153 Function evaluations: 343 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:00 -1842.822376* 0.0007 FIRE: 1 15:54:00 -1842.822377* 0.0007 FIRE: 2 15:54:00 -1842.822377* 0.0007 FIRE: 3 15:54:00 -1842.822377* 0.0007 FIRE: 4 15:54:00 -1842.822378* 0.0006 FIRE: 5 15:54:00 -1842.822378* 0.0006 FIRE: 6 15:54:00 -1842.822379* 0.0005 FIRE: 7 15:54:00 -1842.822379* 0.0004 FIRE: 8 15:54:00 -1842.822379* 0.0002 FIRE: 9 15:54:00 -1842.822380* 0.0001 FIRE: 10 15:54:00 -1842.822380* 0.0001 FIRE: 11 15:54:00 -1842.822380* 0.0003 FIRE: 12 15:54:00 -1842.822380* 0.0002 FIRE: 13 15:54:00 -1842.822380* 0.0002 FIRE: 14 15:54:00 -1842.822380* 0.0002 FIRE: 15 15:54:00 -1842.822380* 0.0002 FIRE: 16 15:54:00 -1842.822380* 0.0002 FIRE: 17 15:54:00 -1842.822380* 0.0001 FIRE: 18 15:54:00 -1842.822380* 0.0001 FIRE: 19 15:54:00 -1842.822380* 0.0001 FIRE: 20 15:54:00 -1842.822380* 0.0001 Optimization terminated successfully. Current function value: 1.857650 Iterations: 187 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.8576499942666942 Vacancy Formation Energy (unrelaxed): 2.1110978508361313 Unrelaxed Cell Volume: 5087.560717574885 Relaxed Cell Volume: 5084.404188745341 Relaxation Volume: 3.1565288295432765 Relaxed Cell Vector: [17.195434315764242, 2.2869075861131703e-07, 17.1954345699043, 4.547405151998853e-06, 1.2066021054684137e-05, 17.195434375070775] Unrelaxed Cell Vector: [17.199000209569935, 0.0, 17.199000209569935, 0.0, 0.0, 17.199000209569935] Relaxed Cell: [[1.71954343e+01 0.00000000e+00 0.00000000e+00] [2.28690759e-07 1.71954346e+01 0.00000000e+00] [4.54740515e-06 1.20660211e-05 1.71954344e+01]] Unrelaxed Cell: [[17.19900021 0. 0. ] [ 0. 17.19900021 0. ] [ 0. 0. 17.19900021]] Supercell Size: 7 Unrelaxed Cell: [[20.06550024 0. 0. ] [ 0. 20.06550024 0. ] [ 0. 0. 20.06550024]] Unrelaxed Cell Vector: [20.065500244498256, 0.0, 20.065500244498256, 0.0, 0.0, 20.065500244498256] Unrelaxed Cell Energy: -2936.0800475728533 Energy of Unrelaxed Cell With Vacancy: -2936.0800475728533 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:03 -2929.688950* 0.5093 FIRE: 1 15:54:03 -2929.709450* 0.4756 FIRE: 2 15:54:03 -2929.744934* 0.4129 FIRE: 3 15:54:03 -2929.786797* 0.3292 FIRE: 4 15:54:03 -2929.826835* 0.2343 FIRE: 5 15:54:03 -2929.860050* 0.1560 FIRE: 6 15:54:03 -2929.885457* 0.1684 FIRE: 7 15:54:03 -2929.904358* 0.1531 FIRE: 8 15:54:03 -2929.918728* 0.1034 FIRE: 9 15:54:03 -2929.925802* 0.0859 FIRE: 10 15:54:03 -2929.926423* 0.0837 FIRE: 11 15:54:03 -2929.927604* 0.0794 FIRE: 12 15:54:03 -2929.929234* 0.0731 FIRE: 13 15:54:03 -2929.931160* 0.0650 FIRE: 14 15:54:03 -2929.933205* 0.0551 FIRE: 15 15:54:03 -2929.935190* 0.0439 FIRE: 16 15:54:03 -2929.936952* 0.0315 FIRE: 17 15:54:03 -2929.938487* 0.0195 FIRE: 18 15:54:03 -2929.939575* 0.0129 FIRE: 19 15:54:03 -2929.940058* 0.0152 FIRE: 20 15:54:03 -2929.939969* 0.0294 FIRE: 21 15:54:03 -2929.940002* 0.0290 FIRE: 22 15:54:03 -2929.940066* 0.0282 FIRE: 23 15:54:03 -2929.940159* 0.0271 FIRE: 24 15:54:03 -2929.940273* 0.0256 FIRE: 25 15:54:03 -2929.940404* 0.0237 FIRE: 26 15:54:03 -2929.940544* 0.0216 FIRE: 27 15:54:03 -2929.940686* 0.0192 FIRE: 28 15:54:03 -2929.940837* 0.0163 FIRE: 29 15:54:03 -2929.940986* 0.0129 FIRE: 30 15:54:03 -2929.941120* 0.0089 FIRE: 31 15:54:03 -2929.941225* 0.0052 FIRE: 32 15:54:03 -2929.941291* 0.0064 FIRE: 33 15:54:03 -2929.941324* 0.0072 FIRE: 34 15:54:03 -2929.941341* 0.0074 FIRE: 35 15:54:03 -2929.941346* 0.0073 FIRE: 36 15:54:03 -2929.941356* 0.0070 FIRE: 37 15:54:03 -2929.941370* 0.0068 FIRE: 38 15:54:03 -2929.941388* 0.0065 FIRE: 39 15:54:03 -2929.941409* 0.0061 FIRE: 40 15:54:03 -2929.941431* 0.0056 FIRE: 41 15:54:03 -2929.941453* 0.0051 FIRE: 42 15:54:03 -2929.941478* 0.0045 FIRE: 43 15:54:03 -2929.941502* 0.0037 FIRE: 44 15:54:03 -2929.941525* 0.0030 FIRE: 45 15:54:03 -2929.941544* 0.0024 FIRE: 46 15:54:03 -2929.941557* 0.0026 FIRE: 47 15:54:03 -2929.941565* 0.0039 FIRE: 48 15:54:03 -2929.941572* 0.0047 FIRE: 49 15:54:03 -2929.941579* 0.0051 FIRE: 50 15:54:03 -2929.941590* 0.0048 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.857778 Iterations: 466 Function evaluations: 809 Current VFE: 1.8577782007741916 Energy of Supercell: -2936.0800475728533 Unrelaxed Cell Volume: 8078.857991334178 Current Relaxed Cell Volume: 8075.713835414546 Current Relaxation Volume: 3.144155919631885 Current Cell: [[ 2.00628963e+01 0.00000000e+00 0.00000000e+00] [-8.08887460e-07 2.00628970e+01 0.00000000e+00] [ 7.88212881e-07 -1.11596421e-07 2.00628972e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:11 -2929.942269* 0.0056 FIRE: 1 15:54:11 -2929.942275* 0.0052 FIRE: 2 15:54:11 -2929.942284* 0.0044 FIRE: 3 15:54:11 -2929.942294* 0.0034 FIRE: 4 15:54:11 -2929.942302* 0.0021 FIRE: 5 15:54:11 -2929.942307* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.857741 Iterations: 137 Function evaluations: 319 Current VFE: 1.857740802573062 Energy of Supercell: -2936.0800475728533 Unrelaxed Cell Volume: 8078.857991334178 Current Relaxed Cell Volume: 8075.702944516193 Current Relaxation Volume: 3.1550468179848394 Current Cell: [[ 2.00628876e+01 0.00000000e+00 0.00000000e+00] [-8.26586881e-07 2.00628884e+01 0.00000000e+00] [ 7.74675088e-07 -1.13479069e-07 2.00628876e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:14 -2929.942307* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.857741 Iterations: 129 Function evaluations: 295 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:17 -2929.942307* 0.0008 FIRE: 1 15:54:17 -2929.942307* 0.0008 FIRE: 2 15:54:17 -2929.942308* 0.0008 FIRE: 3 15:54:17 -2929.942308* 0.0007 FIRE: 4 15:54:17 -2929.942309* 0.0007 FIRE: 5 15:54:17 -2929.942310* 0.0006 FIRE: 6 15:54:17 -2929.942311* 0.0005 FIRE: 7 15:54:17 -2929.942312* 0.0004 FIRE: 8 15:54:17 -2929.942313* 0.0003 FIRE: 9 15:54:17 -2929.942314* 0.0003 FIRE: 10 15:54:17 -2929.942315* 0.0002 FIRE: 11 15:54:17 -2929.942315* 0.0002 FIRE: 12 15:54:17 -2929.942315* 0.0002 FIRE: 13 15:54:17 -2929.942315* 0.0002 FIRE: 14 15:54:17 -2929.942315* 0.0002 FIRE: 15 15:54:17 -2929.942315* 0.0002 FIRE: 16 15:54:17 -2929.942315* 0.0001 FIRE: 17 15:54:17 -2929.942315* 0.0001 FIRE: 18 15:54:17 -2929.942315* 0.0001 FIRE: 19 15:54:17 -2929.942315* 0.0001 FIRE: 20 15:54:17 -2929.942315* 0.0001 Optimization terminated successfully. Current function value: 1.857733 Iterations: 181 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.857732610551011 Vacancy Formation Energy (unrelaxed): 2.1110978508404514 Unrelaxed Cell Volume: 8078.857991334178 Relaxed Cell Volume: 8075.702944516193 Relaxation Volume: 3.1550468179848394 Relaxed Cell Vector: [20.06288093351834, -8.293694063197294e-07, 20.062879916788354, 8.051598159275978e-07, -1.1148820878919083e-07, 20.06288205762968] Unrelaxed Cell Vector: [20.065500244498256, 0.0, 20.065500244498256, 0.0, 0.0, 20.065500244498256] Relaxed Cell: [[ 2.00628809e+01 0.00000000e+00 0.00000000e+00] [-8.29369406e-07 2.00628799e+01 0.00000000e+00] [ 8.05159816e-07 -1.11488209e-07 2.00628821e+01]] Unrelaxed Cell: [[20.06550024 0. 0. ] [ 0. 20.06550024 0. ] [ 0. 0. 20.06550024]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.1110978508374956, 2.1110978508361313, 2.1110978508404514] Formation Energy By Size: [1.8576532216352462, 1.8576499942666942, 1.857732610551011] Relaxation Volume By Size: [3.1565776207444287, 3.1565288295432765, 3.1550468179848394] [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: [2.11109785 2.11109785] Fitting Results: (array([2.11109785e+00, 4.04731881e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.85765322 1.85764999] Fitting Results: (array([1.85764556e+00, 9.57570889e-04]), 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: [3.15657762 3.15652883] Fitting Results: (array([3.15646181, 0.01447651]), 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: [2.11109785 2.11109785] Fitting Results: (array([ 2.11109785e+00, -2.52031415e-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: [1.85764999 1.85773261] Fitting Results: (array([ 1.85787312, -0.04819587]), 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: [3.15652883 3.15504682] Fitting Results: (array([3.15252623, 0.8645612 ]), 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: [2.11109785 2.11109785 2.11109785] Fitting Results: (array([ 2.11109785e+00, -4.44307667e-10]), array([7.11213217e-24]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.85765322 1.85764999 1.85773261] Fitting Results: (array([ 1.85774758, -0.0133099 ]), array([2.00855886e-09]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.15657762 3.15652883 3.15504682] Fitting Results: (array([3.1546975 , 0.26122549]), array([6.00760169e-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: [2.11109785 2.11109785 2.11109785] Fitting Results: (array([ 2.11109785e+00, -1.82072833e-08, 7.57238115e-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: [1.85765322 1.85764999 1.85773261] Fitting Results: (array([ 1.8581117 , -0.31181936, 1.27254995]), 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: [3.15657762 3.15652883 3.15504682] Fitting Results: (array([ 3.14840022, 5.42380051, -22.00812893]), 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: [2.11109785 2.11109785 2.11109785] Fitting Results: (array([ 2.11109785e+00, -9.67622988e-09, 1.77516029e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.85765322 1.85764999 1.85773261] Fitting Results: (array([ 1.85804623, -0.16845373, 2.98318335]), 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: [3.15657762 3.15652883 3.15504682] Fitting Results: (array([ 3.14953239, 2.94436214, -51.59269692]), 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: [2.11109785 2.11109785 2.11109785] Fitting Results: (array([ 2.11109785e+00, -6.86055061e-09, 5.75253378e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.85765322 1.85764999 1.85773261] Fitting Results: (array([ 1.85800361, -0.12113582, 9.66721883]), 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: [3.15657762 3.15652883 3.15504682] Fitting Results: (array([ 3.15026959, 2.12602203, -167.18982135]), 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: [[2.111097850834258, 2.1110978508477993], [2.111097850840329], [2.1110978508619946], [2.1110978508581], [2.1110978508555642]] Formation Energy Fits By Size: [[1.8576455610681344, 1.8578731232865417], [1.8577475766580787], [1.8581116965800344], [1.8580462328243121], [1.8580036062099419]] Relaxation Volume Fits By Size: [[3.1564618086625735, 3.152526231397261], [3.1546974989309318], [3.1484002229739523], [3.1495323866104528], [3.150269593057062]] [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" 2.1110978508477993 "source-unit" "eV" "source-std-uncert-value" 8.19202205094691e-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" 2.8665000349283223 "source-unit" "angstrom" } "host-b" { "source-value" 2.8665000349283223 "source-unit" "angstrom" } "host-c" { "source-value" 2.8665000349283223 "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" 4.280000069347972 "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" 2.8665000349283223 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8665000349283223 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8665000349283223 "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" 1.8578731232865417 "source-unit" "eV" "source-std-uncert-value" 0.00023871389903649883 } "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" 2.8665000349283223 "source-unit" "angstrom" } "host-b" { "source-value" 2.8665000349283223 "source-unit" "angstrom" } "host-c" { "source-value" 2.8665000349283223 "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" 4.280000069347972 "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" 2.8665000349283223 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8665000349283223 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8665000349283223 "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" 3.152526231397261 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00926157392966025 } "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" 2.8665000349283223 "source-unit" "angstrom" } "host-b" { "source-value" 2.8665000349283223 "source-unit" "angstrom" } "host-c" { "source-value" 2.8665000349283223 "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" ] } } ]