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 MEAM_LAMMPS_AsadiZaeemNouranian_2015_Fe__MO_492310898779_002 [2.8510001525282864] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.25500076 0. 0. ] [ 0. 14.25500076 0. ] [ 0. 0. 14.25500076]] Unrelaxed Cell Vector: [14.255000762641432, 0.0, 14.255000762641432, 0.0, 0.0, 14.255000762641432] Unrelaxed Cell Energy: -1072.499910198567 Energy of Unrelaxed Cell With Vacancy: -1072.499910198567 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:12 -1066.329173* 0.4202 FIRE: 1 15:58:12 -1066.347834* 0.3963 FIRE: 2 15:58:12 -1066.381210* 0.3503 FIRE: 3 15:58:12 -1066.423113* 0.3225 FIRE: 4 15:58:12 -1066.474808* 0.3239 FIRE: 5 15:58:12 -1066.530879* 0.2622 FIRE: 6 15:58:12 -1066.578083* 0.1459 FIRE: 7 15:58:12 -1066.604772* 0.0934 FIRE: 8 15:58:12 -1066.608938* 0.1120 FIRE: 9 15:58:12 -1066.609560* 0.1090 FIRE: 10 15:58:12 -1066.610750* 0.1032 FIRE: 11 15:58:12 -1066.612405* 0.0947 FIRE: 12 15:58:12 -1066.614380* 0.0836 FIRE: 13 15:58:12 -1066.616508* 0.0703 FIRE: 14 15:58:12 -1066.618610* 0.0550 FIRE: 15 15:58:12 -1066.620517* 0.0383 FIRE: 16 15:58:12 -1066.622227* 0.0220 FIRE: 17 15:58:12 -1066.623489* 0.0167 FIRE: 18 15:58:12 -1066.624095* 0.0239 FIRE: 19 15:58:12 -1066.624031* 0.0413 FIRE: 20 15:58:12 -1066.624060* 0.0408 FIRE: 21 15:58:12 -1066.624116* 0.0396 FIRE: 22 15:58:12 -1066.624197* 0.0379 FIRE: 23 15:58:12 -1066.624297* 0.0357 FIRE: 24 15:58:12 -1066.624411* 0.0329 FIRE: 25 15:58:12 -1066.624533* 0.0298 FIRE: 26 15:58:12 -1066.624656* 0.0262 FIRE: 27 15:58:12 -1066.624785* 0.0220 FIRE: 28 15:58:12 -1066.624911* 0.0169 FIRE: 29 15:58:12 -1066.625021* 0.0111 FIRE: 30 15:58:12 -1066.625100* 0.0065 FIRE: 31 15:58:12 -1066.625139* 0.0082 FIRE: 32 15:58:12 -1066.625142* 0.0089 FIRE: 33 15:58:12 -1066.625144* 0.0088 FIRE: 34 15:58:12 -1066.625148* 0.0086 FIRE: 35 15:58:12 -1066.625155* 0.0083 FIRE: 36 15:58:12 -1066.625163* 0.0079 FIRE: 37 15:58:12 -1066.625172* 0.0075 FIRE: 38 15:58:12 -1066.625182* 0.0069 FIRE: 39 15:58:12 -1066.625193* 0.0063 FIRE: 40 15:58:12 -1066.625205* 0.0055 FIRE: 41 15:58:12 -1066.625217* 0.0047 FIRE: 42 15:58:12 -1066.625229* 0.0036 FIRE: 43 15:58:12 -1066.625239* 0.0024 FIRE: 44 15:58:12 -1066.625247* 0.0017 FIRE: 45 15:58:12 -1066.625252* 0.0027 FIRE: 46 15:58:12 -1066.625254* 0.0038 FIRE: 47 15:58:12 -1066.625255* 0.0045 FIRE: 48 15:58:12 -1066.625256* 0.0044 FIRE: 49 15:58:12 -1066.625257* 0.0043 FIRE: 50 15:58:12 -1066.625258* 0.0041 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.579949 Iterations: 456 Function evaluations: 790 Current VFE: 1.5799494019911435 Energy of Supercell: -1072.499910198567 Unrelaxed Cell Volume: 2896.6880962927403 Current Relaxed Cell Volume: 2891.5604373096007 Current Relaxation Volume: 5.127658983139554 Current Cell: [[1.42465845e+01 0.00000000e+00 0.00000000e+00] [3.93254408e-05 1.42465841e+01 0.00000000e+00] [8.28894803e-05 4.86559387e-05 1.42465848e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:16 -1066.629961* 0.0051 FIRE: 1 15:58:16 -1066.629964* 0.0047 FIRE: 2 15:58:16 -1066.629969* 0.0038 FIRE: 3 15:58:16 -1066.629974* 0.0026 FIRE: 4 15:58:16 -1066.629977* 0.0012 FIRE: 5 15:58:16 -1066.629978* 0.0012 FIRE: 6 15:58:16 -1066.629979* 0.0012 FIRE: 7 15:58:16 -1066.629979* 0.0012 FIRE: 8 15:58:16 -1066.629979* 0.0011 FIRE: 9 15:58:16 -1066.629979* 0.0010 FIRE: 10 15:58:16 -1066.629979* 0.0009 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.579931 Iterations: 292 Function evaluations: 544 Current VFE: 1.5799311401885916 Energy of Supercell: -1072.499910198567 Unrelaxed Cell Volume: 2896.6880962927403 Current Relaxed Cell Volume: 2891.557292088684 Current Relaxation Volume: 5.130804204056403 Current Cell: [[ 1.42465795e+01 0.00000000e+00 0.00000000e+00] [-1.55015401e-07 1.42465792e+01 0.00000000e+00] [ 1.80539696e-07 5.16521531e-07 1.42465793e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:19 -1066.629979* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.579931 Iterations: 105 Function evaluations: 259 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:20 -1066.629979* 0.0009 FIRE: 1 15:58:20 -1066.629980* 0.0009 FIRE: 2 15:58:20 -1066.629980* 0.0007 FIRE: 3 15:58:20 -1066.629980* 0.0006 FIRE: 4 15:58:20 -1066.629981* 0.0004 FIRE: 5 15:58:20 -1066.629981* 0.0003 FIRE: 6 15:58:20 -1066.629981* 0.0004 FIRE: 7 15:58:20 -1066.629981* 0.0003 FIRE: 8 15:58:20 -1066.629982* 0.0002 FIRE: 9 15:58:20 -1066.629982* 0.0001 FIRE: 10 15:58:20 -1066.629982* 0.0001 FIRE: 11 15:58:20 -1066.629982* 0.0001 FIRE: 12 15:58:20 -1066.629982* 0.0001 FIRE: 13 15:58:20 -1066.629982* 0.0001 FIRE: 14 15:58:20 -1066.629982* 0.0001 FIRE: 15 15:58:20 -1066.629982* 0.0001 FIRE: 16 15:58:20 -1066.629982* 0.0000 FIRE: 17 15:58:20 -1066.629982* 0.0000 FIRE: 18 15:58:20 -1066.629982* 0.0000 FIRE: 19 15:58:20 -1066.629982* 0.0000 FIRE: 20 15:58:20 -1066.629982* 0.0000 Optimization terminated successfully. Current function value: 1.579929 Iterations: 173 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.5799288931100364 Vacancy Formation Energy (unrelaxed): 1.8807375239573503 Unrelaxed Cell Volume: 2896.6880962927403 Relaxed Cell Volume: 2891.557292088684 Relaxation Volume: 5.130804204056403 Relaxed Cell Vector: [14.246577647293552, -1.5895160431196162e-07, 14.246577374979593, 1.8410573589113198e-07, 5.168713232282336e-07, 14.246578223789381] Unrelaxed Cell Vector: [14.255000762641432, 0.0, 14.255000762641432, 0.0, 0.0, 14.255000762641432] Relaxed Cell: [[ 1.42465776e+01 0.00000000e+00 0.00000000e+00] [-1.58951604e-07 1.42465774e+01 0.00000000e+00] [ 1.84105736e-07 5.16871323e-07 1.42465782e+01]] Unrelaxed Cell: [[14.25500076 0. 0. ] [ 0. 14.25500076 0. ] [ 0. 0. 14.25500076]] Supercell Size: 6 Unrelaxed Cell: [[17.10600092 0. 0. ] [ 0. 17.10600092 0. ] [ 0. 0. 17.10600092]] Unrelaxed Cell Vector: [17.10600091516972, 0.0, 17.10600091516972, 0.0, 0.0, 17.10600091516972] Unrelaxed Cell Energy: -1853.2798448231133 Energy of Unrelaxed Cell With Vacancy: -1853.2798448231133 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:22 -1847.109108* 0.4202 FIRE: 1 15:58:22 -1847.127769* 0.3963 FIRE: 2 15:58:22 -1847.161145* 0.3503 FIRE: 3 15:58:22 -1847.203048* 0.3225 FIRE: 4 15:58:22 -1847.254742* 0.3239 FIRE: 5 15:58:22 -1847.310814* 0.2622 FIRE: 6 15:58:22 -1847.358022* 0.1459 FIRE: 7 15:58:22 -1847.384731* 0.0935 FIRE: 8 15:58:22 -1847.388963* 0.1119 FIRE: 9 15:58:22 -1847.389592* 0.1090 FIRE: 10 15:58:22 -1847.390795* 0.1032 FIRE: 11 15:58:22 -1847.392472* 0.0947 FIRE: 12 15:58:22 -1847.394479* 0.0836 FIRE: 13 15:58:22 -1847.396652* 0.0702 FIRE: 14 15:58:22 -1847.398815* 0.0550 FIRE: 15 15:58:22 -1847.400803* 0.0382 FIRE: 16 15:58:22 -1847.402637* 0.0230 FIRE: 17 15:58:22 -1847.404089* 0.0184 FIRE: 18 15:58:22 -1847.404982* 0.0236 FIRE: 19 15:58:22 -1847.405310* 0.0414 FIRE: 20 15:58:22 -1847.405346* 0.0409 FIRE: 21 15:58:22 -1847.405417* 0.0397 FIRE: 22 15:58:22 -1847.405519* 0.0380 FIRE: 23 15:58:22 -1847.405646* 0.0358 FIRE: 24 15:58:22 -1847.405794* 0.0331 FIRE: 25 15:58:22 -1847.405953* 0.0300 FIRE: 26 15:58:22 -1847.406118* 0.0264 FIRE: 27 15:58:22 -1847.406298* 0.0222 FIRE: 28 15:58:22 -1847.406485* 0.0173 FIRE: 29 15:58:22 -1847.406665* 0.0116 FIRE: 30 15:58:22 -1847.406826* 0.0083 FIRE: 31 15:58:22 -1847.406958* 0.0103 FIRE: 32 15:58:22 -1847.407061* 0.0114 FIRE: 33 15:58:22 -1847.407146* 0.0115 FIRE: 34 15:58:22 -1847.407228* 0.0132 FIRE: 35 15:58:22 -1847.407315* 0.0134 FIRE: 36 15:58:22 -1847.407394* 0.0111 FIRE: 37 15:58:22 -1847.407429* 0.0064 FIRE: 38 15:58:22 -1847.407432* 0.0063 FIRE: 39 15:58:22 -1847.407439* 0.0061 FIRE: 40 15:58:22 -1847.407447* 0.0057 FIRE: 41 15:58:22 -1847.407457* 0.0052 FIRE: 42 15:58:22 -1847.407468* 0.0045 FIRE: 43 15:58:22 -1847.407478* 0.0038 FIRE: 44 15:58:22 -1847.407487* 0.0030 FIRE: 45 15:58:22 -1847.407495* 0.0021 FIRE: 46 15:58:22 -1847.407500* 0.0012 FIRE: 47 15:58:22 -1847.407502* 0.0013 FIRE: 48 15:58:22 -1847.407502* 0.0013 FIRE: 49 15:58:22 -1847.407502* 0.0013 FIRE: 50 15:58:22 -1847.407503* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.579614 Iterations: 311 Function evaluations: 588 Current VFE: 1.5796135814291574 Energy of Supercell: -1853.2798448231133 Unrelaxed Cell Volume: 5005.477030393855 Current Relaxed Cell Volume: 5000.347483651942 Current Relaxation Volume: 5.1295467419131455 Current Cell: [[ 1.71001553e+01 0.00000000e+00 0.00000000e+00] [ 4.23366053e-05 1.71001552e+01 0.00000000e+00] [-2.43976005e-06 5.71442023e-06 1.71001562e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:27 -1847.410232* 0.0019 FIRE: 1 15:58:27 -1847.410233* 0.0017 FIRE: 2 15:58:27 -1847.410235* 0.0014 FIRE: 3 15:58:27 -1847.410237* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.579608 Iterations: 184 Function evaluations: 390 Current VFE: 1.5796080388679457 Energy of Supercell: -1853.2798448231133 Unrelaxed Cell Volume: 5005.477030393855 Current Relaxed Cell Volume: 5000.346858988163 Current Relaxation Volume: 5.130171405691726 Current Cell: [[ 1.71001551e+01 0.00000000e+00 0.00000000e+00] [ 4.78529010e-07 1.71001541e+01 0.00000000e+00] [-3.74281050e-06 5.98407399e-06 1.71001554e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:30 -1847.410237* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.579608 Iterations: 177 Function evaluations: 371 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:33 -1847.410237* 0.0010 FIRE: 1 15:58:33 -1847.410238* 0.0009 FIRE: 2 15:58:33 -1847.410238* 0.0007 FIRE: 3 15:58:33 -1847.410239* 0.0005 FIRE: 4 15:58:33 -1847.410240* 0.0003 FIRE: 5 15:58:33 -1847.410240* 0.0003 FIRE: 6 15:58:33 -1847.410240* 0.0004 FIRE: 7 15:58:33 -1847.410240* 0.0006 FIRE: 8 15:58:33 -1847.410240* 0.0005 FIRE: 9 15:58:33 -1847.410240* 0.0005 FIRE: 10 15:58:33 -1847.410240* 0.0005 FIRE: 11 15:58:33 -1847.410241* 0.0005 FIRE: 12 15:58:33 -1847.410241* 0.0004 FIRE: 13 15:58:33 -1847.410241* 0.0004 FIRE: 14 15:58:33 -1847.410241* 0.0003 FIRE: 15 15:58:33 -1847.410241* 0.0002 FIRE: 16 15:58:33 -1847.410241* 0.0002 FIRE: 17 15:58:33 -1847.410241* 0.0001 FIRE: 18 15:58:33 -1847.410241* 0.0001 FIRE: 19 15:58:33 -1847.410241* 0.0001 FIRE: 20 15:58:33 -1847.410241* 0.0001 Optimization terminated successfully. Current function value: 1.579604 Iterations: 243 Function evaluations: 516 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.5796043508510138 Vacancy Formation Energy (unrelaxed): 1.8807375239584871 Unrelaxed Cell Volume: 5005.477030393855 Relaxed Cell Volume: 5000.346858988163 Relaxation Volume: 5.130171405691726 Relaxed Cell Vector: [17.10015433712159, 6.833496645377404e-07, 17.100154842848205, -7.927594258033877e-07, -3.415387094340271e-07, 17.100154116553306] Unrelaxed Cell Vector: [17.10600091516972, 0.0, 17.10600091516972, 0.0, 0.0, 17.10600091516972] Relaxed Cell: [[ 1.71001543e+01 0.00000000e+00 0.00000000e+00] [ 6.83349665e-07 1.71001548e+01 0.00000000e+00] [-7.92759426e-07 -3.41538709e-07 1.71001541e+01]] Unrelaxed Cell: [[17.10600092 0. 0. ] [ 0. 17.10600092 0. ] [ 0. 0. 17.10600092]] Supercell Size: 7 Unrelaxed Cell: [[19.95700107 0. 0. ] [ 0. 19.95700107 0. ] [ 0. 0. 19.95700107]] Unrelaxed Cell Vector: [19.957001067698005, 0.0, 19.957001067698005, 0.0, 0.0, 19.957001067698005] Unrelaxed Cell Energy: -2942.9397535850126 Energy of Unrelaxed Cell With Vacancy: -2942.9397535850126 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:37 -2936.769016* 0.4202 FIRE: 1 15:58:37 -2936.787678* 0.3963 FIRE: 2 15:58:37 -2936.821054* 0.3503 FIRE: 3 15:58:37 -2936.862957* 0.3225 FIRE: 4 15:58:37 -2936.914651* 0.3239 FIRE: 5 15:58:37 -2936.970723* 0.2622 FIRE: 6 15:58:37 -2937.017931* 0.1459 FIRE: 7 15:58:37 -2937.044640* 0.0935 FIRE: 8 15:58:37 -2937.048875* 0.1119 FIRE: 9 15:58:37 -2937.049504* 0.1090 FIRE: 10 15:58:37 -2937.050709* 0.1032 FIRE: 11 15:58:37 -2937.052387* 0.0947 FIRE: 12 15:58:37 -2937.054397* 0.0836 FIRE: 13 15:58:37 -2937.056573* 0.0702 FIRE: 14 15:58:37 -2937.058741* 0.0550 FIRE: 15 15:58:37 -2937.060737* 0.0383 FIRE: 16 15:58:37 -2937.062583* 0.0231 FIRE: 17 15:58:37 -2937.064058* 0.0184 FIRE: 18 15:58:37 -2937.064992* 0.0236 FIRE: 19 15:58:37 -2937.065388* 0.0415 FIRE: 20 15:58:37 -2937.065427* 0.0409 FIRE: 21 15:58:37 -2937.065503* 0.0397 FIRE: 22 15:58:37 -2937.065613* 0.0380 FIRE: 23 15:58:37 -2937.065751* 0.0358 FIRE: 24 15:58:37 -2937.065912* 0.0331 FIRE: 25 15:58:37 -2937.066088* 0.0300 FIRE: 26 15:58:37 -2937.066271* 0.0265 FIRE: 27 15:58:37 -2937.066475* 0.0223 FIRE: 28 15:58:37 -2937.066691* 0.0174 FIRE: 29 15:58:37 -2937.066909* 0.0118 FIRE: 30 15:58:37 -2937.067117* 0.0084 FIRE: 31 15:58:37 -2937.067307* 0.0104 FIRE: 32 15:58:37 -2937.067479* 0.0117 FIRE: 33 15:58:37 -2937.067642* 0.0120 FIRE: 34 15:58:37 -2937.067811* 0.0129 FIRE: 35 15:58:37 -2937.067990* 0.0131 FIRE: 36 15:58:37 -2937.068159* 0.0106 FIRE: 37 15:58:37 -2937.068272* 0.0055 FIRE: 38 15:58:37 -2937.068274* 0.0056 FIRE: 39 15:58:37 -2937.068277* 0.0054 FIRE: 40 15:58:37 -2937.068283* 0.0050 FIRE: 41 15:58:37 -2937.068292* 0.0044 FIRE: 42 15:58:37 -2937.068301* 0.0038 FIRE: 43 15:58:37 -2937.068310* 0.0030 FIRE: 44 15:58:37 -2937.068318* 0.0021 FIRE: 45 15:58:37 -2937.068325* 0.0015 FIRE: 46 15:58:37 -2937.068330* 0.0018 FIRE: 47 15:58:37 -2937.068334* 0.0020 FIRE: 48 15:58:37 -2937.068338* 0.0019 FIRE: 49 15:58:37 -2937.068342* 0.0015 FIRE: 50 15:58:37 -2937.068345* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.579689 Iterations: 531 Function evaluations: 918 Current VFE: 1.5796889423700122 Energy of Supercell: -2942.9397535850126 Unrelaxed Cell Volume: 7948.512136227279 Current Relaxed Cell Volume: 7943.383330646675 Current Relaxation Volume: 5.128805580604421 Current Cell: [[ 1.99527079e+01 0.00000000e+00 0.00000000e+00] [ 1.34413808e-07 1.99527075e+01 0.00000000e+00] [ 1.25845012e-07 -1.32135111e-07 1.99527077e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:46 -2937.070065* 0.0013 FIRE: 1 15:58:46 -2937.070066* 0.0012 FIRE: 2 15:58:46 -2937.070068* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.579686 Iterations: 120 Function evaluations: 279 Current VFE: 1.5796862930960742 Energy of Supercell: -2942.9397535850126 Unrelaxed Cell Volume: 7948.512136227279 Current Relaxed Cell Volume: 7943.383333059576 Current Relaxation Volume: 5.128803167703154 Current Cell: [[ 1.99527079e+01 0.00000000e+00 0.00000000e+00] [ 1.34506954e-07 1.99527074e+01 0.00000000e+00] [ 1.31825809e-07 -1.32249082e-07 1.99527078e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:48 -2937.070068* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.579686 Iterations: 115 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:51 -2937.070068* 0.0009 FIRE: 1 15:58:51 -2937.070068* 0.0008 FIRE: 2 15:58:51 -2937.070069* 0.0006 FIRE: 3 15:58:51 -2937.070070* 0.0004 FIRE: 4 15:58:51 -2937.070071* 0.0003 FIRE: 5 15:58:51 -2937.070071* 0.0003 FIRE: 6 15:58:51 -2937.070071* 0.0005 FIRE: 7 15:58:51 -2937.070071* 0.0005 FIRE: 8 15:58:51 -2937.070071* 0.0004 FIRE: 9 15:58:51 -2937.070071* 0.0004 FIRE: 10 15:58:51 -2937.070071* 0.0004 FIRE: 11 15:58:51 -2937.070071* 0.0003 FIRE: 12 15:58:51 -2937.070072* 0.0003 FIRE: 13 15:58:51 -2937.070072* 0.0002 FIRE: 14 15:58:51 -2937.070072* 0.0001 FIRE: 15 15:58:51 -2937.070072* 0.0001 FIRE: 16 15:58:51 -2937.070072* 0.0001 FIRE: 17 15:58:51 -2937.070072* 0.0002 FIRE: 18 15:58:51 -2937.070072* 0.0002 FIRE: 19 15:58:51 -2937.070072* 0.0002 FIRE: 20 15:58:51 -2937.070072* 0.0001 Optimization terminated successfully. Current function value: 1.579682 Iterations: 143 Function evaluations: 380 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.5796820247337564 Vacancy Formation Energy (unrelaxed): 1.880737523957123 Unrelaxed Cell Volume: 7948.512136227279 Relaxed Cell Volume: 7943.383333059576 Relaxation Volume: 5.128803167703154 Relaxed Cell Vector: [19.952707656247483, 1.398489348991669e-07, 19.952707601690072, 1.3221560118639302e-07, -1.32796700798224e-07, 19.952707604923713] Unrelaxed Cell Vector: [19.957001067698005, 0.0, 19.957001067698005, 0.0, 0.0, 19.957001067698005] Relaxed Cell: [[ 1.99527077e+01 0.00000000e+00 0.00000000e+00] [ 1.39848935e-07 1.99527076e+01 0.00000000e+00] [ 1.32215601e-07 -1.32796701e-07 1.99527076e+01]] Unrelaxed Cell: [[19.95700107 0. 0. ] [ 0. 19.95700107 0. ] [ 0. 0. 19.95700107]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8807375239573503, 1.8807375239584871, 1.880737523957123] Formation Energy By Size: [1.5799288931100364, 1.5796043508510138, 1.5796820247337564] Relaxation Volume By Size: [5.130804204056403, 5.130171405691726, 5.128803167703154] [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: [1.88073752 1.88073752] Fitting Results: (array([ 1.88073752e+00, -3.37369735e-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: [1.57992889 1.57960435] Fitting Results: (array([1.57915855, 0.09629276]), 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: [5.1308042 5.13017141] Fitting Results: (array([5.12930218, 0.18775336]), 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: [1.88073752 1.88073752] Fitting Results: (array([1.88073752e+00, 7.95772984e-10]), 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: [1.57960435 1.57968202] Fitting Results: (array([ 1.57981413, -0.04531262]), 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: [5.13017141 5.12880317] Fitting Results: (array([5.12647609, 0.7981891 ]), 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: [1.88073752 1.88073752 1.88073752] Fitting Results: (array([ 1.88073752e+00, -8.44148524e-12]), array([1.06762477e-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: [1.57992889 1.57960435 1.57968202] Fitting Results: (array([1.57945245, 0.05518982]), array([1.66700243e-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: [5.1308042 5.13017141 5.12880317] Fitting Results: (array([5.12803525, 0.36494088]), array([3.09782337e-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: [1.88073752 1.88073752 1.88073752] Fitting Results: (array([ 1.88073752e+00, 6.87372431e-09, -2.93387683e-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: [1.57992889 1.57960435 1.57968202] Fitting Results: (array([ 1.58050143, -0.80478142, 3.66606932]), 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: [5.1308042 5.13017141 5.12880317] Fitting Results: (array([ 5.12351325, 4.07212482, -15.8037766 ]), 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: [1.88073752 1.88073752 1.88073752] Fitting Results: (array([ 1.88073752e+00, 3.56841526e-09, -6.87775950e-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: [1.57992889 1.57960435 1.57968202] Fitting Results: (array([ 1.58031284, -0.39176163, 8.59420644]), 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: [5.1308042 5.13017141 5.12880317] Fitting Results: (array([ 5.12432624, 2.29166952, -37.0481043 ]), 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: [1.88073752 1.88073752 1.88073752] Fitting Results: (array([ 1.88073752e+00, 2.47749605e-09, -2.22878712e-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: [1.57992889 1.57960435 1.57968202] Fitting Results: (array([ 1.58019004, -0.2554442 , 27.85014014]), 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: [5.1308042 5.13017141 5.12880317] Fitting Results: (array([ 5.12485562, 1.70402918, -120.05702957]), 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: [[1.880737523960049, 1.8807375239548028], [1.8807375239576978], [1.880737523949302], [1.8807375239508115], [1.880737523951795]] Formation Energy Fits By Size: [[1.5791585510446644, 1.5798141314949565], [1.5794524461686454], [1.580501433579941], [1.5803128400658042], [1.5801900377164553]] Relaxation Volume Fits By Size: [[5.129302177168819, 5.126476085769835], [5.12803524725699], [5.123513248012837], [5.124326241304459], [5.124855620518127]] [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" 1.8807375239548028 "source-unit" "eV" "source-std-uncert-value" 4.268362317819898e-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" 2.8510001525282864 "source-unit" "angstrom" } "host-b" { "source-value" 2.8510001525282864 "source-unit" "angstrom" } "host-c" { "source-value" 2.8510001525282864 "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" 4.289999640794245 "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" 2.8510001525282864 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8510001525282864 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8510001525282864 "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" 1.5798141314949565 "source-unit" "eV" "source-std-uncert-value" 0.0006873153387935326 } "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" 2.8510001525282864 "source-unit" "angstrom" } "host-b" { "source-value" 2.8510001525282864 "source-unit" "angstrom" } "host-c" { "source-value" 2.8510001525282864 "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" 4.289999640794245 "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" 2.8510001525282864 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8510001525282864 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8510001525282864 "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" 5.126476085769835 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0029645093935162545 } "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" 2.8510001525282864 "source-unit" "angstrom" } "host-b" { "source-value" 2.8510001525282864 "source-unit" "angstrom" } "host-c" { "source-value" 2.8510001525282864 "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" ] } } ]