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: Tc hcp LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [2.859333273033894, 4.669364839742536] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.29666637 0. 0. ] [-7.14833318 12.38127626 0. ] [ 0. 0. 23.3468242 ]] Unrelaxed Cell Vector: [14.29666636516947, -7.148333182584735, 12.381276261667294, 0.0, 0.0, 23.346824198712678] Unrelaxed Cell Energy: -7039.692073223818 Energy of Unrelaxed Cell With Vacancy: -7039.692073223818 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:44:28 -6983.374537* 3.0464 FIRE: 1 15:44:28 -6983.365408* 3.0745 FIRE: 2 15:44:28 -6983.689538* 1.0753 FIRE: 3 15:44:28 -6983.622005* 1.5975 FIRE: 4 15:44:29 -6983.661076* 1.3124 FIRE: 5 15:44:29 -6983.711542* 0.7960 FIRE: 6 15:44:29 -6983.738071* 0.1824 FIRE: 7 15:44:29 -6983.725407* 0.5182 FIRE: 8 15:44:29 -6983.726772* 0.4935 FIRE: 9 15:44:29 -6983.729243* 0.4454 FIRE: 10 15:44:29 -6983.732347* 0.3761 FIRE: 11 15:44:29 -6983.735497* 0.2892 FIRE: 12 15:44:29 -6983.738098* 0.1891 FIRE: 13 15:44:29 -6983.739672* 0.0819 FIRE: 14 15:44:30 -6983.739968* 0.0497 FIRE: 15 15:44:30 -6983.739973* 0.0491 FIRE: 16 15:44:30 -6983.739983* 0.0479 FIRE: 17 15:44:30 -6983.739997* 0.0462 FIRE: 18 15:44:30 -6983.740015* 0.0440 FIRE: 19 15:44:31 -6983.740036* 0.0412 FIRE: 20 15:44:31 -6983.740060* 0.0380 FIRE: 21 15:44:31 -6983.740085* 0.0344 FIRE: 22 15:44:31 -6983.740114* 0.0299 FIRE: 23 15:44:31 -6983.740145* 0.0250 FIRE: 24 15:44:31 -6983.740177* 0.0230 FIRE: 25 15:44:31 -6983.740210* 0.0207 FIRE: 26 15:44:31 -6983.740240* 0.0209 FIRE: 27 15:44:31 -6983.740268* 0.0230 FIRE: 28 15:44:31 -6983.740296* 0.0244 FIRE: 29 15:44:31 -6983.740325* 0.0247 FIRE: 30 15:44:32 -6983.740362* 0.0235 FIRE: 31 15:44:32 -6983.740407* 0.0205 FIRE: 32 15:44:32 -6983.740458* 0.0155 FIRE: 33 15:44:32 -6983.740506* 0.0103 FIRE: 34 15:44:32 -6983.740538* 0.0092 FIRE: 35 15:44:32 -6983.740547* 0.0110 FIRE: 36 15:44:32 -6983.740548* 0.0105 FIRE: 37 15:44:32 -6983.740550* 0.0096 FIRE: 38 15:44:32 -6983.740553* 0.0083 FIRE: 39 15:44:32 -6983.740556* 0.0067 FIRE: 40 15:44:32 -6983.740558* 0.0048 FIRE: 41 15:44:32 -6983.740560* 0.0031 FIRE: 42 15:44:32 -6983.740561* 0.0026 FIRE: 43 15:44:32 -6983.740561* 0.0045 FIRE: 44 15:44:32 -6983.740561* 0.0044 FIRE: 45 15:44:32 -6983.740561* 0.0043 FIRE: 46 15:44:33 -6983.740561* 0.0042 FIRE: 47 15:44:33 -6983.740561* 0.0040 FIRE: 48 15:44:33 -6983.740561* 0.0037 FIRE: 49 15:44:33 -6983.740561* 0.0035 FIRE: 50 15:44:33 -6983.740562* 0.0032 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 27.792126 Iterations: 365 Function evaluations: 658 Current VFE: 27.792126208688387 Energy of Supercell: -7039.692073223818 Unrelaxed Cell Volume: 4132.644135300877 Current Relaxed Cell Volume: 4132.035332383712 Current Relaxation Volume: 0.6088029171651215 Current Cell: [[ 1.42959831e+01 0.00000000e+00 0.00000000e+00] [-7.14799180e+00 1.23806842e+01 0.00000000e+00] [ 6.95898835e-07 8.38718204e-07 2.33456169e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:46:41 -6983.741179* 0.0050 FIRE: 1 15:46:41 -6983.741181* 0.0046 FIRE: 2 15:46:41 -6983.741183* 0.0015 FIRE: 3 15:46:41 -6983.741182* 0.0036 FIRE: 4 15:46:41 -6983.741183* 0.0028 FIRE: 5 15:46:41 -6983.741183* 0.0016 FIRE: 6 15:46:41 -6983.741184* 0.0011 FIRE: 7 15:46:41 -6983.741184* 0.0017 FIRE: 8 15:46:41 -6983.741184* 0.0016 FIRE: 9 15:46:41 -6983.741184* 0.0014 FIRE: 10 15:46:41 -6983.741184* 0.0012 FIRE: 11 15:46:42 -6983.741184* 0.0010 FIRE: 12 15:46:42 -6983.741184* 0.0008 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 27.792121 Iterations: 191 Function evaluations: 390 Current VFE: 27.792120964694732 Energy of Supercell: -7039.692073223818 Unrelaxed Cell Volume: 4132.644135300877 Current Relaxed Cell Volume: 4132.034612868927 Current Relaxation Volume: 0.6095224319496992 Current Cell: [[ 1.42959828e+01 0.00000000e+00 0.00000000e+00] [-7.14799118e+00 1.23806848e+01 0.00000000e+00] [ 6.75830911e-07 8.72146302e-07 2.33456122e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:47:45 -6983.741184* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 27.792121 Iterations: 166 Function evaluations: 362 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:48:15 -6983.741184* 0.0008 FIRE: 1 15:48:15 -6983.741184* 0.0013 FIRE: 2 15:48:15 -6983.741184* 0.0021 FIRE: 3 15:48:15 -6983.741185* 0.0002 FIRE: 4 15:48:15 -6983.741184* 0.0018 FIRE: 5 15:48:15 -6983.741185* 0.0014 FIRE: 6 15:48:15 -6983.741185* 0.0007 FIRE: 7 15:48:15 -6983.741185* 0.0002 FIRE: 8 15:48:15 -6983.741185* 0.0002 FIRE: 9 15:48:15 -6983.741185* 0.0002 FIRE: 10 15:48:15 -6983.741185* 0.0001 FIRE: 11 15:48:16 -6983.741185* 0.0001 FIRE: 12 15:48:16 -6983.741185* 0.0001 FIRE: 13 15:48:16 -6983.741185* 0.0001 FIRE: 14 15:48:16 -6983.741185* 0.0001 FIRE: 15 15:48:16 -6983.741185* 0.0001 FIRE: 16 15:48:16 -6983.741185* 0.0001 FIRE: 17 15:48:16 -6983.741185* 0.0001 FIRE: 18 15:48:16 -6983.741185* 0.0001 FIRE: 19 15:48:16 -6983.741185* 0.0001 FIRE: 20 15:48:16 -6983.741185* 0.0000 Optimization terminated successfully. Current function value: 27.792120 Iterations: 247 Function evaluations: 522 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 27.792120268823055 Vacancy Formation Energy (unrelaxed): 28.158768292890272 Unrelaxed Cell Volume: 4132.644135300877 Relaxed Cell Volume: 4132.034612868927 Relaxation Volume: 0.6095224319496992 Relaxed Cell Vector: [14.295983343957186, -7.147991960320245, 12.38068469293157, 6.986180151738882e-07, 8.768696567211391e-07, 23.345610337624194] Unrelaxed Cell Vector: [14.29666636516947, -7.148333182584735, 12.381276261667294, 0.0, 0.0, 23.346824198712678] Relaxed Cell: [[ 1.42959833e+01 0.00000000e+00 0.00000000e+00] [-7.14799196e+00 1.23806847e+01 0.00000000e+00] [ 6.98618015e-07 8.76869657e-07 2.33456103e+01]] Unrelaxed Cell: [[14.29666637 0. 0. ] [-7.14833318 12.38127626 0. ] [ 0. 0. 23.3468242 ]] Supercell Size: 6 Unrelaxed Cell: [[17.15599964 0. 0. ] [-8.57799982 14.85753151 0. ] [ 0. 0. 28.01618904]] Unrelaxed Cell Vector: [17.155999638203365, -8.577999819101683, 14.857531514000751, 0.0, 0.0, 28.016189038455217] Unrelaxed Cell Energy: -12164.587902534167 Energy of Unrelaxed Cell With Vacancy: -12164.587902534167 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:10 -12108.270366* 3.0464 FIRE: 1 15:49:10 -12108.261492* 3.0782 FIRE: 2 15:49:10 -12108.585602* 1.0858 FIRE: 3 15:49:10 -12108.522747* 1.5956 FIRE: 4 15:49:10 -12108.561297* 1.3170 FIRE: 5 15:49:10 -12108.611060* 0.8120 FIRE: 6 15:49:10 -12108.637175* 0.1965 FIRE: 7 15:49:10 -12108.624809* 0.4892 FIRE: 8 15:49:11 -12108.626172* 0.4653 FIRE: 9 15:49:11 -12108.628638* 0.4186 FIRE: 10 15:49:11 -12108.631736* 0.3516 FIRE: 11 15:49:11 -12108.634878* 0.2675 FIRE: 12 15:49:11 -12108.637473* 0.1704 FIRE: 13 15:49:11 -12108.639043* 0.0745 FIRE: 14 15:49:11 -12108.639345* 0.0414 FIRE: 15 15:49:11 -12108.639350* 0.0409 FIRE: 16 15:49:11 -12108.639361* 0.0399 FIRE: 17 15:49:11 -12108.639376* 0.0384 FIRE: 18 15:49:12 -12108.639396* 0.0365 FIRE: 19 15:49:12 -12108.639419* 0.0342 FIRE: 20 15:49:12 -12108.639445* 0.0315 FIRE: 21 15:49:12 -12108.639472* 0.0285 FIRE: 22 15:49:12 -12108.639504* 0.0259 FIRE: 23 15:49:12 -12108.639539* 0.0241 FIRE: 24 15:49:12 -12108.639576* 0.0219 FIRE: 25 15:49:12 -12108.639613* 0.0199 FIRE: 26 15:49:12 -12108.639649* 0.0194 FIRE: 27 15:49:12 -12108.639684* 0.0186 FIRE: 28 15:49:12 -12108.639718* 0.0195 FIRE: 29 15:49:12 -12108.639755* 0.0202 FIRE: 30 15:49:12 -12108.639798* 0.0195 FIRE: 31 15:49:12 -12108.639849* 0.0172 FIRE: 32 15:49:12 -12108.639905* 0.0130 FIRE: 33 15:49:12 -12108.639957* 0.0089 FIRE: 34 15:49:13 -12108.639990* 0.0102 FIRE: 35 15:49:13 -12108.640004* 0.0154 FIRE: 36 15:49:13 -12108.640012* 0.0165 FIRE: 37 15:49:13 -12108.640015* 0.0156 FIRE: 38 15:49:13 -12108.640020* 0.0140 FIRE: 39 15:49:13 -12108.640026* 0.0118 FIRE: 40 15:49:13 -12108.640032* 0.0107 FIRE: 41 15:49:13 -12108.640038* 0.0094 FIRE: 42 15:49:13 -12108.640042* 0.0079 FIRE: 43 15:49:13 -12108.640045* 0.0067 FIRE: 44 15:49:13 -12108.640048* 0.0076 FIRE: 45 15:49:13 -12108.640050* 0.0082 FIRE: 46 15:49:13 -12108.640053* 0.0078 FIRE: 47 15:49:13 -12108.640056* 0.0062 FIRE: 48 15:49:13 -12108.640060* 0.0036 FIRE: 49 15:49:13 -12108.640063* 0.0019 FIRE: 50 15:49:13 -12108.640062* 0.0047 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 27.788709 Iterations: 364 Function evaluations: 670 Current VFE: 27.788709326894605 Energy of Supercell: -12164.587902534167 Unrelaxed Cell Volume: 7141.209065799908 Current Relaxed Cell Volume: 7140.59566391299 Current Relaxation Volume: 0.6134018869179272 Current Cell: [[ 1.71555144e+01 0.00000000e+00 0.00000000e+00] [-8.57775756e+00 1.48571110e+01 0.00000000e+00] [ 5.47089428e-09 -1.36185089e-06 2.80153677e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:13 -12108.640425* 0.0068 FIRE: 1 15:50:13 -12108.640422* 0.0106 FIRE: 2 15:50:13 -12108.640430* 0.0018 FIRE: 3 15:50:13 -12108.640426* 0.0083 FIRE: 4 15:50:13 -12108.640428* 0.0065 FIRE: 5 15:50:13 -12108.640430* 0.0034 FIRE: 6 15:50:13 -12108.640431* 0.0007 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 27.788704 Iterations: 167 Function evaluations: 355 Current VFE: 27.78870356454172 Energy of Supercell: -12164.587902534167 Unrelaxed Cell Volume: 7141.209065799908 Current Relaxed Cell Volume: 7140.594585846524 Current Relaxation Volume: 0.6144799533840342 Current Cell: [[ 1.71555130e+01 0.00000000e+00 0.00000000e+00] [-8.57775663e+00 1.48571102e+01 0.00000000e+00] [ 5.58276102e-09 -1.39139808e-06 2.80153673e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:42 -12108.640431* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 27.788704 Iterations: 146 Function evaluations: 333 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:51:13 -12108.640431* 0.0007 FIRE: 1 15:51:14 -12108.640431* 0.0017 FIRE: 2 15:51:14 -12108.640431* 0.0004 FIRE: 3 15:51:14 -12108.640431* 0.0014 FIRE: 4 15:51:14 -12108.640431* 0.0011 FIRE: 5 15:51:14 -12108.640431* 0.0006 FIRE: 6 15:51:14 -12108.640431* 0.0003 FIRE: 7 15:51:14 -12108.640431* 0.0007 FIRE: 8 15:51:14 -12108.640431* 0.0006 FIRE: 9 15:51:14 -12108.640431* 0.0006 FIRE: 10 15:51:14 -12108.640431* 0.0005 FIRE: 11 15:51:14 -12108.640431* 0.0004 FIRE: 12 15:51:14 -12108.640431* 0.0003 FIRE: 13 15:51:14 -12108.640431* 0.0002 FIRE: 14 15:51:14 -12108.640431* 0.0003 FIRE: 15 15:51:14 -12108.640431* 0.0003 FIRE: 16 15:51:14 -12108.640431* 0.0004 FIRE: 17 15:51:14 -12108.640431* 0.0004 FIRE: 18 15:51:14 -12108.640431* 0.0004 FIRE: 19 15:51:14 -12108.640431* 0.0002 FIRE: 20 15:51:14 -12108.640431* 0.0001 Optimization terminated successfully. Current function value: 27.788703 Iterations: 213 Function evaluations: 491 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 27.78870284884397 Vacancy Formation Energy (unrelaxed): 28.158768292898458 Unrelaxed Cell Volume: 7141.209065799908 Relaxed Cell Volume: 7140.594585846524 Relaxation Volume: 0.6144799533840342 Relaxed Cell Vector: [17.155512948643832, -8.577756250737394, 14.857110063854712, 5.8045822034526954e-09, -1.3504266661252175e-06, 28.015367267091364] Unrelaxed Cell Vector: [17.155999638203365, -8.577999819101683, 14.857531514000751, 0.0, 0.0, 28.016189038455217] Relaxed Cell: [[ 1.71555129e+01 0.00000000e+00 0.00000000e+00] [-8.57775625e+00 1.48571101e+01 0.00000000e+00] [ 5.80458220e-09 -1.35042667e-06 2.80153673e+01]] Unrelaxed Cell: [[17.15599964 0. 0. ] [-8.57799982 14.85753151 0. ] [ 0. 0. 28.01618904]] Supercell Size: 7 Unrelaxed Cell: [[ 20.01533291 0. 0. ] [-10.00766646 17.33378677 0. ] [ 0. 0. 32.68555388]] Unrelaxed Cell Vector: [20.01533291123726, -10.00766645561863, 17.33378676633421, 0.0, 0.0, 32.68555387819775] Unrelaxed Cell Energy: -19316.915048931587 Energy of Unrelaxed Cell With Vacancy: -19316.915048931587 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:52:02 -19260.597512* 3.0464 FIRE: 1 15:52:02 -19260.588789* 3.0781 FIRE: 2 15:52:02 -19260.912829* 1.0863 FIRE: 3 15:52:02 -19260.850162* 1.5931 FIRE: 4 15:52:02 -19260.888853* 1.3147 FIRE: 5 15:52:02 -19260.938837* 0.8103 FIRE: 6 15:52:02 -19260.965167* 0.1961 FIRE: 7 15:52:02 -19260.953004* 0.4857 FIRE: 8 15:52:02 -19260.954374* 0.4617 FIRE: 9 15:52:02 -19260.956852* 0.4149 FIRE: 10 15:52:02 -19260.959969* 0.3477 FIRE: 11 15:52:03 -19260.963135* 0.2632 FIRE: 12 15:52:03 -19260.965759* 0.1659 FIRE: 13 15:52:03 -19260.967366* 0.0919 FIRE: 14 15:52:03 -19260.967719* 0.0502 FIRE: 15 15:52:03 -19260.967725* 0.0499 FIRE: 16 15:52:03 -19260.967738* 0.0493 FIRE: 17 15:52:03 -19260.967756* 0.0485 FIRE: 18 15:52:03 -19260.967780* 0.0473 FIRE: 19 15:52:03 -19260.967808* 0.0459 FIRE: 20 15:52:03 -19260.967839* 0.0443 FIRE: 21 15:52:03 -19260.967873* 0.0425 FIRE: 22 15:52:03 -19260.967913* 0.0402 FIRE: 23 15:52:03 -19260.967959* 0.0374 FIRE: 24 15:52:03 -19260.968008* 0.0341 FIRE: 25 15:52:03 -19260.968061* 0.0327 FIRE: 26 15:52:04 -19260.968116* 0.0310 FIRE: 27 15:52:04 -19260.968172* 0.0289 FIRE: 28 15:52:04 -19260.968230* 0.0265 FIRE: 29 15:52:04 -19260.968292* 0.0236 FIRE: 30 15:52:04 -19260.968362* 0.0210 FIRE: 31 15:52:04 -19260.968439* 0.0181 FIRE: 32 15:52:04 -19260.968518* 0.0129 FIRE: 33 15:52:04 -19260.968584* 0.0092 FIRE: 34 15:52:04 -19260.968623* 0.0082 FIRE: 35 15:52:04 -19260.968633* 0.0134 FIRE: 36 15:52:04 -19260.968635* 0.0129 FIRE: 37 15:52:04 -19260.968639* 0.0117 FIRE: 38 15:52:04 -19260.968643* 0.0101 FIRE: 39 15:52:04 -19260.968649* 0.0081 FIRE: 40 15:52:04 -19260.968654* 0.0064 FIRE: 41 15:52:05 -19260.968659* 0.0058 FIRE: 42 15:52:05 -19260.968663* 0.0058 FIRE: 43 15:52:05 -19260.968667* 0.0056 FIRE: 44 15:52:05 -19260.968671* 0.0065 FIRE: 45 15:52:05 -19260.968676* 0.0073 FIRE: 46 15:52:05 -19260.968682* 0.0071 FIRE: 47 15:52:05 -19260.968689* 0.0055 FIRE: 48 15:52:05 -19260.968697* 0.0033 FIRE: 49 15:52:05 -19260.968704* 0.0024 FIRE: 50 15:52:05 -19260.968708* 0.0043 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 27.787342 Iterations: 291 Function evaluations: 555 Current VFE: 27.78734178659579 Energy of Supercell: -19316.915048931587 Unrelaxed Cell Volume: 11339.975507265595 Current Relaxed Cell Volume: 11339.360224048613 Current Relaxation Volume: 0.6152832169827889 Current Cell: [[ 2.00149725e+01 0.00000000e+00 0.00000000e+00] [-1.00074866e+01 1.73334744e+01 0.00000000e+00] [-1.42553765e-06 1.31857585e-06 3.26849580e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:05 -19260.968939* 0.0053 FIRE: 1 15:53:05 -19260.968938* 0.0113 FIRE: 2 15:53:05 -19260.968947* 0.0021 FIRE: 3 15:53:05 -19260.968943* 0.0087 FIRE: 4 15:53:05 -19260.968946* 0.0068 FIRE: 5 15:53:05 -19260.968948* 0.0034 FIRE: 6 15:53:05 -19260.968950* 0.0012 FIRE: 7 15:53:05 -19260.968949* 0.0042 FIRE: 8 15:53:05 -19260.968949* 0.0040 FIRE: 9 15:53:05 -19260.968950* 0.0035 FIRE: 10 15:53:05 -19260.968950* 0.0029 FIRE: 11 15:53:05 -19260.968950* 0.0021 FIRE: 12 15:53:05 -19260.968951* 0.0014 FIRE: 13 15:53:05 -19260.968951* 0.0011 FIRE: 14 15:53:05 -19260.968951* 0.0011 FIRE: 15 15:53:05 -19260.968951* 0.0014 FIRE: 16 15:53:05 -19260.968952* 0.0018 FIRE: 17 15:53:05 -19260.968952* 0.0021 FIRE: 18 15:53:05 -19260.968952* 0.0019 FIRE: 19 15:53:06 -19260.968953* 0.0013 FIRE: 20 15:53:06 -19260.968954* 0.0007 Relaxation Completed. Steps: 20 Cell Size Relaxation... Optimization terminated successfully. Current function value: 27.787327 Iterations: 150 Function evaluations: 342 Current VFE: 27.787327118465328 Energy of Supercell: -19316.915048931587 Unrelaxed Cell Volume: 11339.975507265595 Current Relaxed Cell Volume: 11339.358888565104 Current Relaxation Volume: 0.6166187004910171 Current Cell: [[ 2.00149718e+01 0.00000000e+00 0.00000000e+00] [-1.00074865e+01 1.73334735e+01 0.00000000e+00] [-1.43943490e-06 1.32305253e-06 3.26849570e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:37 -19260.968954* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 27.787327 Iterations: 144 Function evaluations: 317 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:07 -19260.968954* 0.0007 FIRE: 1 15:54:07 -19260.968954* 0.0010 FIRE: 2 15:54:07 -19260.968955* 0.0013 FIRE: 3 15:54:07 -19260.968955* 0.0018 FIRE: 4 15:54:07 -19260.968956* 0.0002 FIRE: 5 15:54:07 -19260.968955* 0.0016 FIRE: 6 15:54:07 -19260.968956* 0.0012 FIRE: 7 15:54:07 -19260.968956* 0.0006 FIRE: 8 15:54:07 -19260.968956* 0.0001 FIRE: 9 15:54:07 -19260.968956* 0.0001 FIRE: 10 15:54:07 -19260.968956* 0.0001 FIRE: 11 15:54:07 -19260.968956* 0.0001 FIRE: 12 15:54:07 -19260.968956* 0.0001 FIRE: 13 15:54:07 -19260.968956* 0.0001 FIRE: 14 15:54:07 -19260.968956* 0.0001 FIRE: 15 15:54:07 -19260.968956* 0.0001 FIRE: 16 15:54:07 -19260.968956* 0.0001 FIRE: 17 15:54:07 -19260.968956* 0.0001 FIRE: 18 15:54:07 -19260.968956* 0.0001 FIRE: 19 15:54:07 -19260.968956* 0.0001 FIRE: 20 15:54:07 -19260.968956* 0.0001 Optimization terminated successfully. Current function value: 27.787325 Iterations: 233 Function evaluations: 509 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 27.787324899298255 Vacancy Formation Energy (unrelaxed): 28.15876829291301 Unrelaxed Cell Volume: 11339.975507265595 Relaxed Cell Volume: 11339.358888565104 Relaxation Volume: 0.6166187004910171 Relaxed Cell Vector: [20.01497182621248, -10.007486309118203, 17.333473694411484, -1.4900649266723362e-06, 1.3406725230297619e-06, 32.68495668117768] Unrelaxed Cell Vector: [20.01533291123726, -10.00766645561863, 17.33378676633421, 0.0, 0.0, 32.68555387819775] Relaxed Cell: [[ 2.00149718e+01 0.00000000e+00 0.00000000e+00] [-1.00074863e+01 1.73334737e+01 0.00000000e+00] [-1.49006493e-06 1.34067252e-06 3.26849567e+01]] Unrelaxed Cell: [[ 20.01533291 0. 0. ] [-10.00766646 17.33378677 0. ] [ 0. 0. 32.68555388]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [28.158768292890272, 28.158768292898458, 28.15876829291301] Formation Energy By Size: [27.792120268823055, 27.78870284884397, 27.787324899298255] Relaxation Volume By Size: [0.6095224319496992, 0.6144799533840342, 0.6166187004910171] [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: [28.15876829 28.15876829] Fitting Results: (array([ 2.81587683e+01, -2.42988199e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [27.79212027 27.78870285] Fitting Results: (array([27.78400859, 1.01395977]), 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: [0.60952243 0.61447995] Fitting Results: (array([ 0.62128974, -1.47091295]), 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: [28.15876829 28.15876829] Fitting Results: (array([ 2.81587683e+01, -8.48824514e-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: [27.78870285 27.7873249 ] Fitting Results: (array([27.7849813 , 0.80385453]), 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: [0.61447995 0.6166187 ] Fitting Results: (array([ 0.62025625, -1.24768107]), 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: [28.15876829 28.15876829 28.15876829] Fitting Results: (array([ 2.81587683e+01, -4.18698171e-09]), array([3.05462738e-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: [27.79212027 27.78870285 27.7873249 ] Fitting Results: (array([27.78444465, 0.95297379]), array([3.66986853e-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: [0.60952243 0.61447995 0.6166187 ] Fitting Results: (array([ 0.62082643, -1.40611677]), array([4.14275447e-08]), 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: [28.15876829 28.15876829 28.15876829] Fitting Results: (array([ 2.81587683e+01, -4.09994495e-08, 1.56932060e-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: [27.79212027 27.78870285 27.7873249 ] Fitting Results: (array([27.78600108, -0.32299797, 5.43948532]), 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: [0.60952243 0.61447995 0.6166187 ] Fitting Results: (array([ 0.61917277, -0.05042673, -5.77932548]), 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: [28.15876829 28.15876829 28.15876829] Fitting Results: (array([ 2.81587683e+01, -2.33194653e-08, 3.67888985e-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: [27.79212027 27.78870285 27.7873249 ] Fitting Results: (array([27.78572125, 0.28981508, 12.75154823]), 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: [0.60952243 0.61447995 0.6166187 ] Fitting Results: (array([ 0.61947007, -0.70152621, -13.54822069]), 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: [28.15876829 28.15876829 28.15876829] Fitting Results: (array([ 2.81587683e+01, -1.74841758e-08, 1.19217055e-06]), 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: [27.79212027 27.78870285 27.7873249 ] Fitting Results: (array([27.78553905, 0.49207439, 41.32230332]), 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: [0.60952243 0.61447995 0.6166187 ] Fitting Results: (array([ 0.61966366, -0.91642198, -43.90397735]), 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: [[28.158768292909706, 28.158768292937758], [28.158768292922286], [28.158768292967178], [28.15876829295911], [28.158768292953862]] Formation Energy Fits By Size: [[27.784008590630943, 27.7849813000709], [27.784444653910942], [27.786001076096653], [27.78572125278674], [27.78553904630941]] Relaxation Volume Fits By Size: [[0.6212897355740548, 0.6202562546257284], [0.6208264285744259], [0.6191727665347411], [0.6194700722334562], [0.6196636623388442]] [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" 28.158768292937758 "source-unit" "eV" "source-std-uncert-value" 2.219167072520959e-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" [ "hcp" ] } "host-a" { "source-value" 2.859333273033894 "source-unit" "angstrom" } "host-b" { "source-value" 2.859333273033894 "source-unit" "angstrom" } "host-c" { "source-value" 4.669364839742536 "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" [ "Tc" ] } "reservoir-cohesive-potential-energy" { "source-value" 28.158768292899698 "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" 2.859333273033894 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.859333273033894 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.669364839742536 "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" [ "Tc" ] } } { "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" 27.7849813000709 "source-unit" "eV" "source-std-uncert-value" 0.0010197784403505122 } "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" 2.859333273033894 "source-unit" "angstrom" } "host-b" { "source-value" 2.859333273033894 "source-unit" "angstrom" } "host-c" { "source-value" 4.669364839742536 "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" [ "Tc" ] } "reservoir-cohesive-potential-energy" { "source-value" 28.158768292899698 "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" 2.859333273033894 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.859333273033894 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.669364839742536 "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" [ "Tc" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.6202562546257284 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0010843821565486643 } "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" 2.859333273033894 "source-unit" "angstrom" } "host-b" { "source-value" 2.859333273033894 "source-unit" "angstrom" } "host-c" { "source-value" 4.669364839742536 "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" [ "Tc" ] } } ]