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: Mo bcc MEAM_LAMMPS_LeeBaskesKim_2001_Mo__MO_805823015127_001 [3.1465589553117748] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.73279478 0. 0. ] [ 0. 15.73279478 0. ] [ 0. 0. 15.73279478]] Unrelaxed Cell Vector: [15.732794776558874, 0.0, 15.732794776558874, 0.0, 0.0, 15.732794776558874] Unrelaxed Cell Energy: -1702.5000000445132 Energy of Unrelaxed Cell With Vacancy: -1702.5000000445132 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:45 -1692.204745* 0.8612 FIRE: 1 13:40:45 -1692.278461* 0.7652 FIRE: 2 13:40:45 -1692.394443* 0.5820 FIRE: 3 13:40:45 -1692.503922* 0.3336 FIRE: 4 13:40:45 -1692.564938* 0.1361 FIRE: 5 13:40:45 -1692.567235* 0.1801 FIRE: 6 13:40:45 -1692.569066* 0.1732 FIRE: 7 13:40:45 -1692.572446* 0.1597 FIRE: 8 13:40:45 -1692.576861* 0.1400 FIRE: 9 13:40:45 -1692.581643* 0.1149 FIRE: 10 13:40:45 -1692.586087* 0.0852 FIRE: 11 13:40:45 -1692.589567* 0.0523 FIRE: 12 13:40:45 -1692.591660* 0.0205 FIRE: 13 13:40:45 -1692.592270* 0.0241 FIRE: 14 13:40:45 -1692.592295* 0.0237 FIRE: 15 13:40:45 -1692.592343* 0.0230 FIRE: 16 13:40:45 -1692.592412* 0.0218 FIRE: 17 13:40:45 -1692.592500* 0.0205 FIRE: 18 13:40:45 -1692.592600* 0.0192 FIRE: 19 13:40:45 -1692.592710* 0.0177 FIRE: 20 13:40:45 -1692.592824* 0.0160 FIRE: 21 13:40:45 -1692.592948* 0.0139 FIRE: 22 13:40:45 -1692.593076* 0.0114 FIRE: 23 13:40:45 -1692.593197* 0.0085 FIRE: 24 13:40:45 -1692.593299* 0.0059 FIRE: 25 13:40:45 -1692.593372* 0.0075 FIRE: 26 13:40:45 -1692.593409* 0.0086 FIRE: 27 13:40:45 -1692.593420* 0.0107 FIRE: 28 13:40:45 -1692.593423* 0.0105 FIRE: 29 13:40:45 -1692.593429* 0.0102 FIRE: 30 13:40:45 -1692.593437* 0.0098 FIRE: 31 13:40:45 -1692.593448* 0.0092 FIRE: 32 13:40:45 -1692.593460* 0.0085 FIRE: 33 13:40:45 -1692.593473* 0.0076 FIRE: 34 13:40:45 -1692.593486* 0.0067 FIRE: 35 13:40:45 -1692.593500* 0.0056 FIRE: 36 13:40:45 -1692.593515* 0.0047 FIRE: 37 13:40:45 -1692.593528* 0.0037 FIRE: 38 13:40:45 -1692.593538* 0.0024 FIRE: 39 13:40:45 -1692.593544* 0.0023 FIRE: 40 13:40:45 -1692.593545* 0.0030 FIRE: 41 13:40:45 -1692.593545* 0.0030 FIRE: 42 13:40:45 -1692.593546* 0.0029 FIRE: 43 13:40:45 -1692.593546* 0.0029 FIRE: 44 13:40:45 -1692.593547* 0.0028 FIRE: 45 13:40:45 -1692.593548* 0.0027 FIRE: 46 13:40:45 -1692.593549* 0.0025 FIRE: 47 13:40:45 -1692.593550* 0.0024 FIRE: 48 13:40:45 -1692.593551* 0.0022 FIRE: 49 13:40:45 -1692.593552* 0.0019 FIRE: 50 13:40:45 -1692.593554* 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.088706 Iterations: 239 Function evaluations: 487 Current VFE: 3.088705915765331 Energy of Supercell: -1702.5000000445132 Unrelaxed Cell Volume: 3894.1944446187913 Current Relaxed Cell Volume: 3888.1410919832133 Current Relaxation Volume: 6.053352635577994 Current Cell: [[1.57246389e+01 0.00000000e+00 0.00000000e+00] [7.99472186e-05 1.57246387e+01 0.00000000e+00] [1.97355591e-05 8.99620938e-06 1.57246381e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:49 -1692.601294* 0.0076 FIRE: 1 13:40:49 -1692.601300* 0.0067 FIRE: 2 13:40:49 -1692.601308* 0.0051 FIRE: 3 13:40:49 -1692.601317* 0.0029 FIRE: 4 13:40:49 -1692.601323* 0.0013 FIRE: 5 13:40:49 -1692.601324* 0.0015 FIRE: 6 13:40:49 -1692.601325* 0.0014 FIRE: 7 13:40:49 -1692.601325* 0.0013 FIRE: 8 13:40:49 -1692.601325* 0.0011 FIRE: 9 13:40:49 -1692.601326* 0.0009 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.088674 Iterations: 227 Function evaluations: 447 Current VFE: 3.08867437751087 Energy of Supercell: -1702.5000000445132 Unrelaxed Cell Volume: 3894.1944446187913 Current Relaxed Cell Volume: 3888.124024827523 Current Relaxation Volume: 6.07041979126825 Current Cell: [[1.57246154e+01 0.00000000e+00 0.00000000e+00] [7.26692846e-07 1.57246156e+01 0.00000000e+00] [1.83119203e-05 1.17995056e-05 1.57246157e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:52 -1692.601326* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.088674 Iterations: 186 Function evaluations: 392 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:55 -1692.601326* 0.0009 FIRE: 1 13:40:55 -1692.601326* 0.0007 FIRE: 2 13:40:55 -1692.601326* 0.0005 FIRE: 3 13:40:55 -1692.601327* 0.0002 FIRE: 4 13:40:55 -1692.601327* 0.0003 FIRE: 5 13:40:55 -1692.601327* 0.0005 FIRE: 6 13:40:55 -1692.601327* 0.0005 FIRE: 7 13:40:55 -1692.601327* 0.0005 FIRE: 8 13:40:55 -1692.601327* 0.0004 FIRE: 9 13:40:55 -1692.601327* 0.0003 FIRE: 10 13:40:55 -1692.601327* 0.0003 FIRE: 11 13:40:55 -1692.601327* 0.0002 FIRE: 12 13:40:55 -1692.601327* 0.0001 FIRE: 13 13:40:55 -1692.601327* 0.0001 FIRE: 14 13:40:55 -1692.601327* 0.0001 FIRE: 15 13:40:55 -1692.601327* 0.0001 FIRE: 16 13:40:55 -1692.601327* 0.0001 FIRE: 17 13:40:55 -1692.601327* 0.0001 FIRE: 18 13:40:55 -1692.601327* 0.0001 FIRE: 19 13:40:55 -1692.601327* 0.0001 FIRE: 20 13:40:55 -1692.601327* 0.0001 Optimization terminated successfully. Current function value: 3.088673 Iterations: 254 Function evaluations: 529 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.0886731839736967 Vacancy Formation Energy (unrelaxed): 3.485255281027321 Unrelaxed Cell Volume: 3894.1944446187913 Relaxed Cell Volume: 3888.124024827523 Relaxation Volume: 6.07041979126825 Relaxed Cell Vector: [15.724616477497149, 1.742194095941156e-06, 15.72461659932661, 3.489449730042779e-07, 2.4031934766838844e-07, 15.724616389604169] Unrelaxed Cell Vector: [15.732794776558874, 0.0, 15.732794776558874, 0.0, 0.0, 15.732794776558874] Relaxed Cell: [[1.57246165e+01 0.00000000e+00 0.00000000e+00] [1.74219410e-06 1.57246166e+01 0.00000000e+00] [3.48944973e-07 2.40319348e-07 1.57246164e+01]] Unrelaxed Cell: [[15.73279478 0. 0. ] [ 0. 15.73279478 0. ] [ 0. 0. 15.73279478]] Supercell Size: 6 Unrelaxed Cell: [[18.87935373 0. 0. ] [ 0. 18.87935373 0. ] [ 0. 0. 18.87935373]] Unrelaxed Cell Vector: [18.879353731870648, 0.0, 18.879353731870648, 0.0, 0.0, 18.879353731870648] Unrelaxed Cell Energy: -2941.9200000769483 Energy of Unrelaxed Cell With Vacancy: -2941.9200000769483 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:57 -2931.624745* 0.8612 FIRE: 1 13:40:57 -2931.698461* 0.7652 FIRE: 2 13:40:57 -2931.814442* 0.5820 FIRE: 3 13:40:57 -2931.923917* 0.3336 FIRE: 4 13:40:57 -2931.984953* 0.1361 FIRE: 5 13:40:57 -2931.987400* 0.1799 FIRE: 6 13:40:57 -2931.989253* 0.1730 FIRE: 7 13:40:57 -2931.992677* 0.1595 FIRE: 8 13:40:57 -2931.997158* 0.1398 FIRE: 9 13:40:57 -2932.002027* 0.1146 FIRE: 10 13:40:57 -2932.006581* 0.0849 FIRE: 11 13:40:57 -2932.010195* 0.0519 FIRE: 12 13:40:57 -2932.012453* 0.0212 FIRE: 13 13:40:57 -2932.013296* 0.0238 FIRE: 14 13:40:57 -2932.013326* 0.0236 FIRE: 15 13:40:57 -2932.013385* 0.0230 FIRE: 16 13:40:57 -2932.013470* 0.0222 FIRE: 17 13:40:57 -2932.013579* 0.0211 FIRE: 18 13:40:57 -2932.013706* 0.0198 FIRE: 19 13:40:57 -2932.013846* 0.0183 FIRE: 20 13:40:57 -2932.013996* 0.0166 FIRE: 21 13:40:57 -2932.014164* 0.0146 FIRE: 22 13:40:57 -2932.014347* 0.0122 FIRE: 23 13:40:57 -2932.014536* 0.0094 FIRE: 24 13:40:57 -2932.014720* 0.0081 FIRE: 25 13:40:57 -2932.014887* 0.0087 FIRE: 26 13:40:57 -2932.015032* 0.0100 FIRE: 27 13:40:57 -2932.015154* 0.0107 FIRE: 28 13:40:57 -2932.015260* 0.0117 FIRE: 29 13:40:57 -2932.015356* 0.0108 FIRE: 30 13:40:57 -2932.015431* 0.0079 FIRE: 31 13:40:57 -2932.015458* 0.0045 FIRE: 32 13:40:57 -2932.015460* 0.0044 FIRE: 33 13:40:57 -2932.015465* 0.0042 FIRE: 34 13:40:57 -2932.015472* 0.0040 FIRE: 35 13:40:57 -2932.015481* 0.0036 FIRE: 36 13:40:57 -2932.015490* 0.0032 FIRE: 37 13:40:57 -2932.015499* 0.0027 FIRE: 38 13:40:57 -2932.015508* 0.0021 FIRE: 39 13:40:57 -2932.015517* 0.0015 FIRE: 40 13:40:57 -2932.015525* 0.0013 FIRE: 41 13:40:57 -2932.015530* 0.0014 FIRE: 42 13:40:57 -2932.015532* 0.0018 FIRE: 43 13:40:57 -2932.015532* 0.0019 FIRE: 44 13:40:57 -2932.015532* 0.0018 FIRE: 45 13:40:57 -2932.015533* 0.0018 FIRE: 46 13:40:57 -2932.015533* 0.0017 FIRE: 47 13:40:57 -2932.015534* 0.0015 FIRE: 48 13:40:57 -2932.015534* 0.0014 FIRE: 49 13:40:57 -2932.015535* 0.0012 FIRE: 50 13:40:57 -2932.015535* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.089971 Iterations: 398 Function evaluations: 718 Current VFE: 3.089970999354591 Energy of Supercell: -2941.9200000769483 Unrelaxed Cell Volume: 6729.168000301264 Current Relaxed Cell Volume: 6723.11302777959 Current Relaxation Volume: 6.0549725216742445 Current Cell: [[1.88736897e+01 0.00000000e+00 0.00000000e+00] [4.71615643e-05 1.88736890e+01 0.00000000e+00] [4.84029577e-05 4.00078324e-05 1.88736896e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:01 -2932.020029* 0.0031 FIRE: 1 13:41:01 -2932.020030* 0.0027 FIRE: 2 13:41:01 -2932.020032* 0.0019 FIRE: 3 13:41:01 -2932.020033* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.089967 Iterations: 258 Function evaluations: 495 Current VFE: 3.0899665425554304 Energy of Supercell: -2941.9200000769483 Unrelaxed Cell Volume: 6729.168000301264 Current Relaxed Cell Volume: 6723.109781643027 Current Relaxation Volume: 6.05821865823691 Current Cell: [[ 1.88736862e+01 0.00000000e+00 0.00000000e+00] [ 7.47172492e-08 1.88736862e+01 0.00000000e+00] [-4.02300045e-07 9.21857619e-08 1.88736868e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:03 -2932.020034* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.089967 Iterations: 120 Function evaluations: 291 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:05 -2932.020034* 0.0009 FIRE: 1 13:41:05 -2932.020034* 0.0008 FIRE: 2 13:41:05 -2932.020034* 0.0006 FIRE: 3 13:41:05 -2932.020034* 0.0004 FIRE: 4 13:41:05 -2932.020034* 0.0002 FIRE: 5 13:41:05 -2932.020034* 0.0002 FIRE: 6 13:41:05 -2932.020034* 0.0002 FIRE: 7 13:41:05 -2932.020034* 0.0002 FIRE: 8 13:41:05 -2932.020034* 0.0001 FIRE: 9 13:41:05 -2932.020034* 0.0001 FIRE: 10 13:41:05 -2932.020034* 0.0001 FIRE: 11 13:41:05 -2932.020034* 0.0001 FIRE: 12 13:41:05 -2932.020034* 0.0000 FIRE: 13 13:41:05 -2932.020034* 0.0000 FIRE: 14 13:41:05 -2932.020034* 0.0000 FIRE: 15 13:41:05 -2932.020034* 0.0000 FIRE: 16 13:41:05 -2932.020034* 0.0000 FIRE: 17 13:41:05 -2932.020034* 0.0000 FIRE: 18 13:41:05 -2932.020034* 0.0000 FIRE: 19 13:41:05 -2932.020034* 0.0000 FIRE: 20 13:41:05 -2932.020034* 0.0000 Optimization terminated successfully. Current function value: 3.089966 Iterations: 170 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.0899657262157234 Vacancy Formation Energy (unrelaxed): 3.4852552810270936 Unrelaxed Cell Volume: 6729.168000301264 Relaxed Cell Volume: 6723.109781643027 Relaxation Volume: 6.05821865823691 Relaxed Cell Vector: [18.87368428795095, 7.501699486192045e-08, 18.8736842597706, -4.156560157816654e-07, 9.499796271067751e-08, 18.873684256557294] Unrelaxed Cell Vector: [18.879353731870648, 0.0, 18.879353731870648, 0.0, 0.0, 18.879353731870648] Relaxed Cell: [[ 1.88736843e+01 0.00000000e+00 0.00000000e+00] [ 7.50169949e-08 1.88736843e+01 0.00000000e+00] [-4.15656016e-07 9.49979627e-08 1.88736843e+01]] Unrelaxed Cell: [[18.87935373 0. 0. ] [ 0. 18.87935373 0. ] [ 0. 0. 18.87935373]] Supercell Size: 7 Unrelaxed Cell: [[22.02591269 0. 0. ] [ 0. 22.02591269 0. ] [ 0. 0. 22.02591269]] Unrelaxed Cell Vector: [22.025912687182423, 0.0, 22.025912687182423, 0.0, 0.0, 22.025912687182423] Unrelaxed Cell Energy: -4671.66000012208 Energy of Unrelaxed Cell With Vacancy: -4671.66000012208 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:07 -4661.364745* 0.8612 FIRE: 1 13:41:07 -4661.438462* 0.7652 FIRE: 2 13:41:07 -4661.554448* 0.5820 FIRE: 3 13:41:07 -4661.663933* 0.3336 FIRE: 4 13:41:07 -4661.724972* 0.1362 FIRE: 5 13:41:07 -4661.727419* 0.1799 FIRE: 6 13:41:07 -4661.729275* 0.1730 FIRE: 7 13:41:07 -4661.732708* 0.1595 FIRE: 8 13:41:07 -4661.737202* 0.1398 FIRE: 9 13:41:07 -4661.742092* 0.1146 FIRE: 10 13:41:07 -4661.746675* 0.0849 FIRE: 11 13:41:07 -4661.750329* 0.0519 FIRE: 12 13:41:07 -4661.752644* 0.0213 FIRE: 13 13:41:07 -4661.753573* 0.0240 FIRE: 14 13:41:07 -4661.753606* 0.0237 FIRE: 15 13:41:07 -4661.753669* 0.0231 FIRE: 16 13:41:07 -4661.753762* 0.0223 FIRE: 17 13:41:07 -4661.753880* 0.0213 FIRE: 18 13:41:07 -4661.754019* 0.0200 FIRE: 19 13:41:07 -4661.754174* 0.0185 FIRE: 20 13:41:07 -4661.754341* 0.0168 FIRE: 21 13:41:07 -4661.754531* 0.0148 FIRE: 22 13:41:07 -4661.754742* 0.0124 FIRE: 23 13:41:07 -4661.754965* 0.0097 FIRE: 24 13:41:07 -4661.755192* 0.0087 FIRE: 25 13:41:07 -4661.755414* 0.0091 FIRE: 26 13:41:07 -4661.755622* 0.0104 FIRE: 27 13:41:07 -4661.755819* 0.0111 FIRE: 28 13:41:07 -4661.756009* 0.0121 FIRE: 29 13:41:07 -4661.756193* 0.0114 FIRE: 30 13:41:07 -4661.756357* 0.0085 FIRE: 31 13:41:07 -4661.756462* 0.0041 FIRE: 32 13:41:07 -4661.756458* 0.0037 FIRE: 33 13:41:07 -4661.756461* 0.0035 FIRE: 34 13:41:07 -4661.756466* 0.0033 FIRE: 35 13:41:07 -4661.756474* 0.0030 FIRE: 36 13:41:07 -4661.756484* 0.0025 FIRE: 37 13:41:07 -4661.756494* 0.0023 FIRE: 38 13:41:07 -4661.756505* 0.0021 FIRE: 39 13:41:07 -4661.756515* 0.0018 FIRE: 40 13:41:07 -4661.756526* 0.0016 FIRE: 41 13:41:07 -4661.756535* 0.0013 FIRE: 42 13:41:07 -4661.756543* 0.0013 FIRE: 43 13:41:07 -4661.756549* 0.0018 FIRE: 44 13:41:07 -4661.756552* 0.0020 FIRE: 45 13:41:07 -4661.756551* 0.0019 FIRE: 46 13:41:07 -4661.756551* 0.0019 FIRE: 47 13:41:07 -4661.756552* 0.0018 FIRE: 48 13:41:07 -4661.756552* 0.0017 FIRE: 49 13:41:07 -4661.756552* 0.0016 FIRE: 50 13:41:07 -4661.756553* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.090615 Iterations: 352 Function evaluations: 648 Current VFE: 3.090614838831243 Energy of Supercell: -4671.66000012208 Unrelaxed Cell Volume: 10685.669556033974 Current Relaxed Cell Volume: 10679.616271476567 Current Relaxation Volume: 6.053284557407096 Current Cell: [[2.20217528e+01 0.00000000e+00 0.00000000e+00] [2.06502475e-05 2.20217533e+01 0.00000000e+00] [2.12837652e-05 1.09599504e-04 2.20217523e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:14 -4661.759385* 0.0015 FIRE: 1 13:41:14 -4661.759386* 0.0013 FIRE: 2 13:41:14 -4661.759387* 0.0010 FIRE: 3 13:41:14 -4661.759388* 0.0006 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.090612 Iterations: 292 Function evaluations: 557 Current VFE: 3.090612293229242 Energy of Supercell: -4671.66000012208 Unrelaxed Cell Volume: 10685.669556033974 Current Relaxed Cell Volume: 10679.614760864168 Current Relaxation Volume: 6.054795169806312 Current Cell: [[ 2.20217519e+01 0.00000000e+00 0.00000000e+00] [ 4.51456613e-07 2.20217517e+01 0.00000000e+00] [-9.76379966e-07 -3.36640617e-08 2.20217515e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:22 -4661.759388* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.090612 Iterations: 108 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:25 -4661.759388* 0.0006 FIRE: 1 13:41:25 -4661.759388* 0.0005 FIRE: 2 13:41:25 -4661.759388* 0.0004 FIRE: 3 13:41:25 -4661.759388* 0.0003 FIRE: 4 13:41:25 -4661.759389* 0.0001 FIRE: 5 13:41:25 -4661.759389* 0.0001 FIRE: 6 13:41:25 -4661.759389* 0.0002 FIRE: 7 13:41:25 -4661.759389* 0.0002 FIRE: 8 13:41:25 -4661.759389* 0.0002 FIRE: 9 13:41:25 -4661.759389* 0.0001 FIRE: 10 13:41:25 -4661.759389* 0.0001 FIRE: 11 13:41:25 -4661.759389* 0.0001 FIRE: 12 13:41:25 -4661.759389* 0.0001 FIRE: 13 13:41:25 -4661.759389* 0.0000 FIRE: 14 13:41:25 -4661.759389* 0.0000 FIRE: 15 13:41:25 -4661.759389* 0.0000 FIRE: 16 13:41:25 -4661.759389* 0.0000 FIRE: 17 13:41:25 -4661.759389* 0.0000 FIRE: 18 13:41:25 -4661.759389* 0.0000 FIRE: 19 13:41:25 -4661.759389* 0.0000 FIRE: 20 13:41:25 -4661.759389* 0.0000 Optimization terminated successfully. Current function value: 3.090611 Iterations: 153 Function evaluations: 391 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.090611372705098 Vacancy Formation Energy (unrelaxed): 3.485255281018908 Unrelaxed Cell Volume: 10685.669556033974 Relaxed Cell Volume: 10679.614760864168 Relaxation Volume: 6.054795169806312 Relaxed Cell Vector: [22.021750964119605, 4.5957325671628535e-07, 22.021751013620385, -1.0054259486824572e-06, -3.305534139583889e-08, 22.021750701583436] Unrelaxed Cell Vector: [22.025912687182423, 0.0, 22.025912687182423, 0.0, 0.0, 22.025912687182423] Relaxed Cell: [[ 2.20217510e+01 0.00000000e+00 0.00000000e+00] [ 4.59573257e-07 2.20217510e+01 0.00000000e+00] [-1.00542595e-06 -3.30553414e-08 2.20217507e+01]] Unrelaxed Cell: [[22.02591269 0. 0. ] [ 0. 22.02591269 0. ] [ 0. 0. 22.02591269]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.485255281027321, 3.4852552810270936, 3.485255281018908] Formation Energy By Size: [3.0886731839736967, 3.0899657262157234, 3.090611372705098] Relaxation Volume By Size: [6.07041979126825, 6.05821865823691, 6.054795169806312] [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: [3.48525528 3.48525528] Fitting Results: (array([3.48525528e+00, 6.72689747e-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: [3.08867318 3.08996573] Fitting Results: (array([ 3.0917412 , -0.38350154]), 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: [6.07041979 6.05821866] Fitting Results: (array([6.04145886, 3.62011639]), 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: [3.48525528 3.48525528] Fitting Results: (array([3.48525528e+00, 4.77537065e-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: [3.08996573 3.09061137] Fitting Results: (array([ 3.09170948, -0.37665084]), 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: [6.05821866 6.05479517] Fitting Results: (array([6.04897254, 1.99716072]), 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: [3.48525528 3.48525528 3.48525528] Fitting Results: (array([3.48525528e+00, 1.43402101e-09]), array([1.84233677e-23]), 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: [3.08867318 3.08996573 3.09061137] Fitting Results: (array([ 3.09172698, -0.38151303]), array([3.90163616e-11]), 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: [6.07041979 6.05821866 6.05479517] Fitting Results: (array([6.04482723, 3.1490308 ]), array([2.18972745e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [3.48525528 3.48525528 3.48525528] Fitting Results: (array([ 3.48525528e+00, 3.00231103e-08, -1.21875684e-07]), 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: [3.08867318 3.08996573 3.09061137] Fitting Results: (array([ 3.09167623, -0.33990864, -0.17736011]), 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: [6.07041979 6.05821866 6.05479517] Fitting Results: (array([ 6.05684979, -6.70719947, 42.01724637]), 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: [3.48525528 3.48525528 3.48525528] Fitting Results: (array([ 3.48525528e+00, 1.62925815e-08, -2.85707852e-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: [3.08867318 3.08996573 3.09061137] Fitting Results: (array([ 3.09168535, -0.35989005, -0.41577756]), 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: [6.07041979 6.05821866 6.05479517] Fitting Results: (array([ 6.0546883 , -1.97353161, 98.49919836]), 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: [3.48525528 3.48525528 3.48525528] Fitting Results: (array([ 3.48525528e+00, 1.17608123e-08, -9.25856711e-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: [3.08867318 3.08996573 3.09061137] Fitting Results: (array([ 3.09169129, -0.36648493, -1.3473569 ]), 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: [6.07041979 6.05821866 6.05479517] Fitting Results: (array([ 6.05328085, -0.41118171, 319.19369137]), 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: [[3.4852552810267823, 3.485255281004986], [3.4852552810170123], [3.485255280982138], [3.485255280988407], [3.4852552809924915]] Formation Energy Fits By Size: [[3.0917411963283983, 3.091709480120098], [3.091726978029231], [3.091676229256556], [3.091685353188144], [3.0916912942208437]] Relaxation Volume Fits By Size: [[6.041458860116939, 6.048972543814115], [6.044827226273601], [6.0568497928514695], [6.054688300677731], [6.053280848686346]] [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" 3.485255281004986 "source-unit" "eV" "source-std-uncert-value" 9.205241443048782e-07 } "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" 3.1465589553117748 "source-unit" "angstrom" } "host-b" { "source-value" 3.1465589553117748 "source-unit" "angstrom" } "host-c" { "source-value" 3.1465589553117748 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.810000000177963 "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" 3.1465589553117748 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1465589553117748 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1465589553117748 "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" [ "Mo" ] } } { "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" 3.091709480120098 "source-unit" "eV" "source-std-uncert-value" 3.326360309701638e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.1465589553117748 "source-unit" "angstrom" } "host-b" { "source-value" 3.1465589553117748 "source-unit" "angstrom" } "host-c" { "source-value" 3.1465589553117748 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.810000000177963 "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" 3.1465589553117748 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1465589553117748 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1465589553117748 "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" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.048972543814115 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007972560426923788 } "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" 3.1465589553117748 "source-unit" "angstrom" } "host-b" { "source-value" 3.1465589553117748 "source-unit" "angstrom" } "host-c" { "source-value" 3.1465589553117748 "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" [ "Mo" ] } } ]