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: Mg hcp MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002 [3.94600000474602, 6.4437910244318335] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[19.73000002 0. 0. ] [-9.86500001 17.08668124 0. ] [ 0. 0. 32.21895512]] Unrelaxed Cell Vector: [19.7300000237301, -9.86500001186505, 17.086681237217846, 0.0, 0.0, 32.218955122159166] Unrelaxed Cell Energy: -460.00000006798285 Energy of Unrelaxed Cell With Vacancy: -460.00000006798285 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:17 -457.078253* 0.0929 FIRE: 1 13:36:17 -457.078841* 0.0908 FIRE: 2 13:36:17 -457.079965* 0.0868 FIRE: 3 13:36:17 -457.081524* 0.0809 FIRE: 4 13:36:17 -457.083382* 0.0732 FIRE: 5 13:36:17 -457.085381* 0.0641 FIRE: 6 13:36:17 -457.087352* 0.0536 FIRE: 7 13:36:17 -457.089141* 0.0422 FIRE: 8 13:36:17 -457.090750* 0.0288 FIRE: 9 13:36:17 -457.091946* 0.0137 FIRE: 10 13:36:17 -457.092514* 0.0105 FIRE: 11 13:36:17 -457.092397* 0.0165 FIRE: 12 13:36:17 -457.092418* 0.0162 FIRE: 13 13:36:17 -457.092458* 0.0157 FIRE: 14 13:36:17 -457.092516* 0.0150 FIRE: 15 13:36:17 -457.092587* 0.0140 FIRE: 16 13:36:17 -457.092667* 0.0128 FIRE: 17 13:36:17 -457.092752* 0.0114 FIRE: 18 13:36:17 -457.092838* 0.0099 FIRE: 19 13:36:17 -457.092926* 0.0080 FIRE: 20 13:36:17 -457.093010* 0.0058 FIRE: 21 13:36:17 -457.093080* 0.0032 FIRE: 22 13:36:17 -457.093124* 0.0028 FIRE: 23 13:36:17 -457.093137* 0.0026 FIRE: 24 13:36:17 -457.093137* 0.0025 FIRE: 25 13:36:17 -457.093139* 0.0025 FIRE: 26 13:36:17 -457.093141* 0.0024 FIRE: 27 13:36:17 -457.093144* 0.0023 FIRE: 28 13:36:17 -457.093148* 0.0022 FIRE: 29 13:36:17 -457.093151* 0.0020 FIRE: 30 13:36:17 -457.093155* 0.0019 FIRE: 31 13:36:17 -457.093160* 0.0017 FIRE: 32 13:36:17 -457.093165* 0.0015 FIRE: 33 13:36:17 -457.093171* 0.0014 FIRE: 34 13:36:17 -457.093177* 0.0013 FIRE: 35 13:36:17 -457.093182* 0.0012 FIRE: 36 13:36:17 -457.093188* 0.0011 FIRE: 37 13:36:17 -457.093192* 0.0011 FIRE: 38 13:36:17 -457.093197* 0.0012 FIRE: 39 13:36:17 -457.093203* 0.0012 FIRE: 40 13:36:17 -457.093209* 0.0010 FIRE: 41 13:36:17 -457.093215* 0.0008 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.011485 Iterations: 216 Function evaluations: 452 Current VFE: 1.0114847493079537 Energy of Supercell: -460.00000006798285 Unrelaxed Cell Volume: 10861.66127812347 Current Relaxed Cell Volume: 10858.191755747452 Current Relaxation Volume: 3.4695223760190856 Current Cell: [[ 1.97873005e+01 0.00000000e+00 0.00000000e+00] [-9.89365055e+00 1.71363050e+01 0.00000000e+00] [ 9.38935018e-05 -5.65878765e-06 3.20223923e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:23 -457.148515* 0.0062 FIRE: 1 13:36:23 -457.148520* 0.0061 FIRE: 2 13:36:23 -457.148528* 0.0059 FIRE: 3 13:36:23 -457.148541* 0.0056 FIRE: 4 13:36:23 -457.148555* 0.0052 FIRE: 5 13:36:23 -457.148572* 0.0047 FIRE: 6 13:36:23 -457.148589* 0.0042 FIRE: 7 13:36:23 -457.148605* 0.0036 FIRE: 8 13:36:23 -457.148622* 0.0029 FIRE: 9 13:36:23 -457.148637* 0.0022 FIRE: 10 13:36:23 -457.148650* 0.0019 FIRE: 11 13:36:23 -457.148660* 0.0020 FIRE: 12 13:36:23 -457.148666* 0.0019 FIRE: 13 13:36:23 -457.148669* 0.0016 FIRE: 14 13:36:23 -457.148670* 0.0016 FIRE: 15 13:36:23 -457.148670* 0.0015 FIRE: 16 13:36:23 -457.148671* 0.0014 FIRE: 17 13:36:23 -457.148673* 0.0014 FIRE: 18 13:36:23 -457.148674* 0.0012 FIRE: 19 13:36:23 -457.148676* 0.0011 FIRE: 20 13:36:23 -457.148677* 0.0010 Relaxation Completed. Steps: 20 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.011323 Iterations: 356 Function evaluations: 646 Current VFE: 1.0113226057227394 Energy of Supercell: -460.00000006798285 Unrelaxed Cell Volume: 10861.66127812347 Current Relaxed Cell Volume: 10858.166537243224 Current Relaxation Volume: 3.4947408802472637 Current Cell: [[ 1.97874590e+01 0.00000000e+00 0.00000000e+00] [-9.89373015e+00 1.71364423e+01 0.00000000e+00] [ 1.55732252e-07 -8.21142608e-06 3.20218048e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:29 -457.148677* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.011323 Iterations: 210 Function evaluations: 413 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:33 -457.148677* 0.0010 FIRE: 1 13:36:33 -457.148678* 0.0010 FIRE: 2 13:36:33 -457.148678* 0.0009 FIRE: 3 13:36:33 -457.148678* 0.0009 FIRE: 4 13:36:33 -457.148679* 0.0008 FIRE: 5 13:36:33 -457.148680* 0.0008 FIRE: 6 13:36:33 -457.148680* 0.0007 FIRE: 7 13:36:33 -457.148681* 0.0006 FIRE: 8 13:36:33 -457.148682* 0.0005 FIRE: 9 13:36:33 -457.148683* 0.0004 FIRE: 10 13:36:33 -457.148683* 0.0003 FIRE: 11 13:36:33 -457.148684* 0.0003 FIRE: 12 13:36:33 -457.148685* 0.0003 FIRE: 13 13:36:33 -457.148685* 0.0004 FIRE: 14 13:36:33 -457.148685* 0.0004 FIRE: 15 13:36:33 -457.148686* 0.0003 FIRE: 16 13:36:33 -457.148686* 0.0002 FIRE: 17 13:36:33 -457.148686* 0.0001 FIRE: 18 13:36:33 -457.148686* 0.0001 FIRE: 19 13:36:33 -457.148686* 0.0001 FIRE: 20 13:36:33 -457.148686* 0.0001 Optimization terminated successfully. Current function value: 1.011314 Iterations: 217 Function evaluations: 484 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.0113140821201796 Vacancy Formation Energy (unrelaxed): 1.081746821123886 Unrelaxed Cell Volume: 10861.66127812347 Relaxed Cell Volume: 10858.166537243224 Relaxation Volume: 3.4947408802472637 Relaxed Cell Vector: [19.787453948832827, -9.893726977907718, 17.136438032436573, 1.580875960198232e-07, -8.384417501977092e-06, 32.021807814817805] Unrelaxed Cell Vector: [19.7300000237301, -9.86500001186505, 17.086681237217846, 0.0, 0.0, 32.218955122159166] Relaxed Cell: [[ 1.97874539e+01 0.00000000e+00 0.00000000e+00] [-9.89372698e+00 1.71364380e+01 0.00000000e+00] [ 1.58087596e-07 -8.38441750e-06 3.20218078e+01]] Unrelaxed Cell: [[19.73000002 0. 0. ] [-9.86500001 17.08668124 0. ] [ 0. 0. 32.21895512]] Supercell Size: 6 Unrelaxed Cell: [[ 23.67600003 0. 0. ] [-11.83800001 20.50401748 0. ] [ 0. 0. 38.66274615]] Unrelaxed Cell Vector: [23.67600002847612, -11.83800001423806, 20.504017484661414, 0.0, 0.0, 38.662746146591005] Unrelaxed Cell Energy: -794.880000117506 Energy of Unrelaxed Cell With Vacancy: -794.880000117506 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:37 -791.958253* 0.0929 FIRE: 1 13:36:37 -791.958841* 0.0908 FIRE: 2 13:36:37 -791.959965* 0.0868 FIRE: 3 13:36:37 -791.961525* 0.0809 FIRE: 4 13:36:37 -791.963385* 0.0732 FIRE: 5 13:36:37 -791.965385* 0.0641 FIRE: 6 13:36:37 -791.967361* 0.0536 FIRE: 7 13:36:37 -791.969156* 0.0422 FIRE: 8 13:36:37 -791.970775* 0.0288 FIRE: 9 13:36:37 -791.971988* 0.0138 FIRE: 10 13:36:37 -791.972586* 0.0106 FIRE: 11 13:36:37 -791.972519* 0.0164 FIRE: 12 13:36:37 -791.972541* 0.0161 FIRE: 13 13:36:37 -791.972584* 0.0156 FIRE: 14 13:36:37 -791.972646* 0.0148 FIRE: 15 13:36:37 -791.972722* 0.0139 FIRE: 16 13:36:37 -791.972809* 0.0126 FIRE: 17 13:36:37 -791.972902* 0.0112 FIRE: 18 13:36:37 -791.972995* 0.0097 FIRE: 19 13:36:37 -791.973093* 0.0077 FIRE: 20 13:36:37 -791.973187* 0.0055 FIRE: 21 13:36:37 -791.973268* 0.0037 FIRE: 22 13:36:37 -791.973323* 0.0034 FIRE: 23 13:36:37 -791.973345* 0.0030 FIRE: 24 13:36:37 -791.973338* 0.0055 FIRE: 25 13:36:37 -791.973340* 0.0055 FIRE: 26 13:36:37 -791.973343* 0.0054 FIRE: 27 13:36:37 -791.973348* 0.0052 FIRE: 28 13:36:37 -791.973354* 0.0049 FIRE: 29 13:36:37 -791.973362* 0.0047 FIRE: 30 13:36:37 -791.973370* 0.0043 FIRE: 31 13:36:37 -791.973378* 0.0039 FIRE: 32 13:36:38 -791.973387* 0.0035 FIRE: 33 13:36:38 -791.973397* 0.0029 FIRE: 34 13:36:38 -791.973406* 0.0022 FIRE: 35 13:36:38 -791.973414* 0.0015 FIRE: 36 13:36:38 -791.973420* 0.0008 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.970555 Iterations: 239 Function evaluations: 485 Current VFE: 0.9705552754124938 Energy of Supercell: -794.880000117506 Unrelaxed Cell Volume: 18768.950688597375 Current Relaxed Cell Volume: 18765.96867077168 Current Relaxation Volume: 2.982017825695948 Current Cell: [[ 2.37461549e+01 0.00000000e+00 0.00000000e+00] [-1.18730773e+01 2.05647735e+01 0.00000000e+00] [ 9.63486400e-06 1.33570047e-04 3.84285290e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:43 -792.069445* 0.0061 FIRE: 1 13:36:43 -792.069450* 0.0060 FIRE: 2 13:36:43 -792.069459* 0.0058 FIRE: 3 13:36:43 -792.069472* 0.0055 FIRE: 4 13:36:43 -792.069488* 0.0051 FIRE: 5 13:36:43 -792.069506* 0.0046 FIRE: 6 13:36:43 -792.069524* 0.0041 FIRE: 7 13:36:43 -792.069542* 0.0035 FIRE: 8 13:36:43 -792.069561* 0.0029 FIRE: 9 13:36:43 -792.069579* 0.0021 FIRE: 10 13:36:43 -792.069596* 0.0017 FIRE: 11 13:36:43 -792.069609* 0.0018 FIRE: 12 13:36:43 -792.069618* 0.0017 FIRE: 13 13:36:43 -792.069625* 0.0014 FIRE: 14 13:36:43 -792.069629* 0.0016 FIRE: 15 13:36:43 -792.069629* 0.0016 FIRE: 16 13:36:43 -792.069630* 0.0015 FIRE: 17 13:36:43 -792.069631* 0.0014 FIRE: 18 13:36:43 -792.069633* 0.0013 FIRE: 19 13:36:43 -792.069635* 0.0012 FIRE: 20 13:36:43 -792.069637* 0.0010 FIRE: 21 13:36:43 -792.069639* 0.0008 Relaxation Completed. Steps: 21 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.970361 Iterations: 192 Function evaluations: 400 Current VFE: 0.9703607403151864 Energy of Supercell: -794.880000117506 Unrelaxed Cell Volume: 18768.950688597375 Current Relaxed Cell Volume: 18765.95088663928 Current Relaxation Volume: 2.9998019580962136 Current Cell: [[ 2.37462773e+01 0.00000000e+00 0.00000000e+00] [-1.18731387e+01 2.05648792e+01 0.00000000e+00] [ 9.81705449e-06 1.33311266e-04 3.84280968e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:48 -792.069639* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.970361 Iterations: 212 Function evaluations: 435 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:54 -792.069639* 0.0008 FIRE: 1 13:36:54 -792.069640* 0.0008 FIRE: 2 13:36:54 -792.069640* 0.0008 FIRE: 3 13:36:54 -792.069641* 0.0007 FIRE: 4 13:36:54 -792.069641* 0.0007 FIRE: 5 13:36:54 -792.069642* 0.0006 FIRE: 6 13:36:54 -792.069643* 0.0005 FIRE: 7 13:36:54 -792.069644* 0.0004 FIRE: 8 13:36:54 -792.069645* 0.0003 FIRE: 9 13:36:54 -792.069646* 0.0003 FIRE: 10 13:36:54 -792.069647* 0.0002 FIRE: 11 13:36:54 -792.069648* 0.0002 FIRE: 12 13:36:54 -792.069649* 0.0003 FIRE: 13 13:36:54 -792.069649* 0.0004 FIRE: 14 13:36:54 -792.069650* 0.0004 FIRE: 15 13:36:54 -792.069651* 0.0004 FIRE: 16 13:36:54 -792.069651* 0.0004 FIRE: 17 13:36:54 -792.069652* 0.0002 FIRE: 18 13:36:54 -792.069652* 0.0002 FIRE: 19 13:36:54 -792.069652* 0.0002 FIRE: 20 13:36:54 -792.069652* 0.0002 Optimization terminated successfully. Current function value: 0.970348 Iterations: 256 Function evaluations: 556 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.9703480774837772 Vacancy Formation Energy (unrelaxed): 1.0817468211240566 Unrelaxed Cell Volume: 18768.950688597375 Relaxed Cell Volume: 18765.95088663928 Relaxation Volume: 2.9998019580962136 Relaxed Cell Vector: [23.74626800470946, -11.87313422249743, 20.56487128119595, 1.395010146846875e-05, 9.556882458193553e-07, 38.428119847375854] Unrelaxed Cell Vector: [23.67600002847612, -11.83800001423806, 20.504017484661414, 0.0, 0.0, 38.662746146591005] Relaxed Cell: [[ 2.37462680e+01 0.00000000e+00 0.00000000e+00] [-1.18731342e+01 2.05648713e+01 0.00000000e+00] [ 1.39501015e-05 9.55688246e-07 3.84281198e+01]] Unrelaxed Cell: [[ 23.67600003 0. 0. ] [-11.83800001 20.50401748 0. ] [ 0. 0. 38.66274615]] Supercell Size: 7 Unrelaxed Cell: [[ 27.62200003 0. 0. ] [-13.81100002 23.92135373 0. ] [ 0. 0. 45.10653717]] Unrelaxed Cell Vector: [27.622000033222143, -13.811000016611072, 23.921353732104983, 0.0, 0.0, 45.106537171022836] Unrelaxed Cell Energy: -1262.2400001866363 Energy of Unrelaxed Cell With Vacancy: -1262.2400001866363 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:00 -1259.318253* 0.0929 FIRE: 1 13:37:00 -1259.318841* 0.0908 FIRE: 2 13:37:00 -1259.319965* 0.0868 FIRE: 3 13:37:00 -1259.321525* 0.0809 FIRE: 4 13:37:00 -1259.323385* 0.0732 FIRE: 5 13:37:00 -1259.325386* 0.0641 FIRE: 6 13:37:00 -1259.327361* 0.0536 FIRE: 7 13:37:00 -1259.329157* 0.0422 FIRE: 8 13:37:00 -1259.330777* 0.0288 FIRE: 9 13:37:00 -1259.331990* 0.0138 FIRE: 10 13:37:01 -1259.332592* 0.0106 FIRE: 11 13:37:01 -1259.332531* 0.0164 FIRE: 12 13:37:01 -1259.332554* 0.0161 FIRE: 13 13:37:01 -1259.332598* 0.0156 FIRE: 14 13:37:01 -1259.332660* 0.0148 FIRE: 15 13:37:01 -1259.332738* 0.0138 FIRE: 16 13:37:01 -1259.332827* 0.0126 FIRE: 17 13:37:01 -1259.332922* 0.0112 FIRE: 18 13:37:01 -1259.333017* 0.0096 FIRE: 19 13:37:01 -1259.333118* 0.0077 FIRE: 20 13:37:01 -1259.333217* 0.0055 FIRE: 21 13:37:01 -1259.333303* 0.0038 FIRE: 22 13:37:01 -1259.333366* 0.0035 FIRE: 23 13:37:01 -1259.333397* 0.0030 FIRE: 24 13:37:01 -1259.333400* 0.0056 FIRE: 25 13:37:01 -1259.333402* 0.0055 FIRE: 26 13:37:01 -1259.333406* 0.0054 FIRE: 27 13:37:01 -1259.333411* 0.0052 FIRE: 28 13:37:01 -1259.333418* 0.0050 FIRE: 29 13:37:01 -1259.333426* 0.0047 FIRE: 30 13:37:01 -1259.333434* 0.0044 FIRE: 31 13:37:01 -1259.333443* 0.0040 FIRE: 32 13:37:01 -1259.333453* 0.0035 FIRE: 33 13:37:01 -1259.333464* 0.0030 FIRE: 34 13:37:01 -1259.333475* 0.0023 FIRE: 35 13:37:01 -1259.333485* 0.0016 FIRE: 36 13:37:01 -1259.333493* 0.0009 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.913604 Iterations: 225 Function evaluations: 461 Current VFE: 0.9136038158992505 Energy of Supercell: -1262.2400001866363 Unrelaxed Cell Volume: 29804.398547170833 Current Relaxed Cell Volume: 29802.084453222327 Current Relaxation Volume: 2.314093948505615 Current Cell: [[ 2.77046706e+01 0.00000000e+00 0.00000000e+00] [-1.38523342e+01 2.39929490e+01 0.00000000e+00] [ 8.71402201e-05 2.75030746e-05 4.48342615e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:08 -1259.486396* 0.0060 FIRE: 1 13:37:08 -1259.486401* 0.0059 FIRE: 2 13:37:08 -1259.486411* 0.0057 FIRE: 3 13:37:08 -1259.486425* 0.0054 FIRE: 4 13:37:08 -1259.486441* 0.0051 FIRE: 5 13:37:08 -1259.486460* 0.0046 FIRE: 6 13:37:08 -1259.486480* 0.0041 FIRE: 7 13:37:08 -1259.486499* 0.0035 FIRE: 8 13:37:08 -1259.486520* 0.0029 FIRE: 9 13:37:08 -1259.486539* 0.0021 FIRE: 10 13:37:08 -1259.486557* 0.0017 FIRE: 11 13:37:08 -1259.486572* 0.0017 FIRE: 12 13:37:08 -1259.486584* 0.0017 FIRE: 13 13:37:08 -1259.486592* 0.0014 FIRE: 14 13:37:08 -1259.486596* 0.0016 FIRE: 15 13:37:08 -1259.486598* 0.0017 FIRE: 16 13:37:08 -1259.486599* 0.0016 FIRE: 17 13:37:08 -1259.486600* 0.0016 FIRE: 18 13:37:08 -1259.486602* 0.0015 FIRE: 19 13:37:08 -1259.486604* 0.0014 FIRE: 20 13:37:08 -1259.486606* 0.0012 FIRE: 21 13:37:08 -1259.486608* 0.0011 FIRE: 22 13:37:08 -1259.486611* 0.0009 Relaxation Completed. Steps: 22 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.913389 Iterations: 180 Function evaluations: 391 Current VFE: 0.913389317376641 Energy of Supercell: -1262.2400001866363 Unrelaxed Cell Volume: 29804.398547170833 Current Relaxed Cell Volume: 29802.06914795157 Current Relaxation Volume: 2.3293992192629958 Current Cell: [[ 2.77047665e+01 0.00000000e+00 0.00000000e+00] [-1.38523829e+01 2.39930301e+01 0.00000000e+00] [ 8.74693641e-05 2.80837074e-05 4.48339314e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:15 -1259.486611* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.913389 Iterations: 282 Function evaluations: 533 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:23 -1259.486611* 0.0009 FIRE: 1 13:37:23 -1259.486611* 0.0009 FIRE: 2 13:37:23 -1259.486611* 0.0008 FIRE: 3 13:37:23 -1259.486612* 0.0008 FIRE: 4 13:37:23 -1259.486613* 0.0007 FIRE: 5 13:37:23 -1259.486613* 0.0007 FIRE: 6 13:37:23 -1259.486614* 0.0006 FIRE: 7 13:37:23 -1259.486615* 0.0005 FIRE: 8 13:37:24 -1259.486616* 0.0004 FIRE: 9 13:37:24 -1259.486617* 0.0003 FIRE: 10 13:37:24 -1259.486618* 0.0002 FIRE: 11 13:37:24 -1259.486619* 0.0002 FIRE: 12 13:37:24 -1259.486620* 0.0001 FIRE: 13 13:37:24 -1259.486620* 0.0003 FIRE: 14 13:37:24 -1259.486621* 0.0004 FIRE: 15 13:37:24 -1259.486622* 0.0004 FIRE: 16 13:37:24 -1259.486622* 0.0004 FIRE: 17 13:37:24 -1259.486623* 0.0003 FIRE: 18 13:37:24 -1259.486623* 0.0003 FIRE: 19 13:37:24 -1259.486624* 0.0002 FIRE: 20 13:37:24 -1259.486623* 0.0001 Optimization terminated successfully. Current function value: 0.913377 Iterations: 383 Function evaluations: 738 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.9133766892598487 Vacancy Formation Energy (unrelaxed): 1.081746821122806 Unrelaxed Cell Volume: 29804.398547170833 Relaxed Cell Volume: 29802.06914795157 Relaxation Volume: 2.3293992192629958 Relaxed Cell Vector: [27.704757550887045, -13.852379310918899, 23.993023249321574, -1.4408288876631515e-06, 9.771191983491621e-08, 44.83395284043239] Unrelaxed Cell Vector: [27.622000033222143, -13.811000016611072, 23.921353732104983, 0.0, 0.0, 45.106537171022836] Relaxed Cell: [[ 2.77047576e+01 0.00000000e+00 0.00000000e+00] [-1.38523793e+01 2.39930232e+01 0.00000000e+00] [-1.44082889e-06 9.77119198e-08 4.48339528e+01]] Unrelaxed Cell: [[ 27.62200003 0. 0. ] [-13.81100002 23.92135373 0. ] [ 0. 0. 45.10653717]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.081746821123886, 1.0817468211240566, 1.081746821122806] Formation Energy By Size: [1.0113140821201796, 0.9703480774837772, 0.9133766892598487] Relaxation Volume By Size: [3.4947408802472637, 2.9998019580962136, 2.3293992192629958] [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: [1.08174682 1.08174682] Fitting Results: (array([ 1.08174682e+00, -5.05914852e-11]), 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: [1.01131408 0.97034808] Fitting Results: (array([ 0.91407609, 12.15474863]), 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: [3.49474088 2.99980196] Fitting Results: (array([ 2.3199408 , 146.85000987]), 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: [1.08174682 1.08174682] Fitting Results: (array([1.08174682e+00, 7.29458567e-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: [0.97034808 0.91337669] Fitting Results: (array([ 0.81648047, 33.23540323]), 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: [2.99980196 2.32939922] Fitting Results: (array([ 1.18918669, 391.09289854]), 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: [1.08174682 1.08174682 1.08174682] Fitting Results: (array([1.08174682e+00, 1.75895254e-10]), array([5.05871173e-25]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.01131408 0.97034808 0.91337669] Fitting Results: (array([ 0.87032421, 18.2737036 ]), array([0.00036944]), 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: [3.49474088 2.99980196 2.32939922] Fitting Results: (array([ 1.81302648, 217.74492591]), array([0.04959302]), 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: [1.08174682 1.08174682 1.08174682] Fitting Results: (array([ 1.08174682e+00, 4.91324857e-09, -2.01954029e-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: [1.01131408 0.97034808 0.91337669] Fitting Results: (array([ 0.71416248, 146.29678444, -545.76416953]), 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: [3.49474088 2.99980196 2.32939922] Fitting Results: (array([ 3.71866410e-03, 1.70103506e+03, -6.32328643e+03]), 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: [1.08174682 1.08174682 1.08174682] Fitting Results: (array([ 1.08174682e+00, 2.63803213e-09, -4.73432024e-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: [1.01131408 0.97034808 0.91337669] Fitting Results: (array([ 7.42238211e-01, 8.48109296e+01, -1.27941114e+03]), 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: [3.49474088 2.99980196 2.32939922] Fitting Results: (array([ 3.29007333e-01, 9.88652879e+02, -1.48234046e+04]), 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: [1.08174682 1.08174682 1.08174682] Fitting Results: (array([ 1.08174682e+00, 1.88709559e-09, -1.53419031e-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: [1.01131408 0.97034808 0.91337669] Fitting Results: (array([ 7.60519677e-01, 6.45174866e+01, -4.14602324e+03]), 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: [3.49474088 2.99980196 2.32939922] Fitting Results: (array([ 5.40818502e-01, 7.53530714e+02, -4.80363021e+04]), 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: [[1.0817468211242909, 1.081746821120679], [1.081746821122672], [1.081746821116893], [1.081746821117932], [1.0817468211186088]] Formation Energy Fits By Size: [[0.9140760930931147, 0.8164804699183642], [0.8703242122062809], [0.7141624778803193], [0.7422382106613745], [0.7605196768135768]] Relaxation Volume Fits By Size: [[2.3199408012953215, 1.1891866870742158], [1.8130264775954195], [0.0037186641004756512], [0.329007332989921], [0.5408185023144103]] [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" 1.081746821120679 "source-unit" "eV" "source-std-uncert-value" 1.2628116792257628e-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" [ "hcp" ] } "host-a" { "source-value" 3.94600000474602 "source-unit" "angstrom" } "host-b" { "source-value" 3.94600000474602 "source-unit" "angstrom" } "host-c" { "source-value" 6.4437910244318335 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.8400000002719048 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.94600000474602 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.94600000474602 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.4437910244318335 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } { "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" 0.8164804699183642 "source-unit" "eV" "source-std-uncert-value" 0.10231799281732787 } "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" [ "hcp" ] } "host-a" { "source-value" 3.94600000474602 "source-unit" "angstrom" } "host-b" { "source-value" 3.94600000474602 "source-unit" "angstrom" } "host-c" { "source-value" 6.4437910244318335 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.8400000002719048 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.94600000474602 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.94600000474602 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.4437910244318335 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.1891866870742158 "source-unit" "angstrom^3" "source-std-uncert-value" 1.1854748471134156 } "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" [ "hcp" ] } "host-a" { "source-value" 3.94600000474602 "source-unit" "angstrom" } "host-b" { "source-value" 3.94600000474602 "source-unit" "angstrom" } "host-c" { "source-value" 6.4437910244318335 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } } ]