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: O sc Tersoff_LAMMPS_Erhart_Juslin_Goy_Nordlund_Mueller_Albe_ZnO__MO_616776018688_001 [2.14937613904] CELL_SIZE_MIN: 6 CELL_SIZE_MAX: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Supercell Size: 6 Unrelaxed Cell: [[12.89625683 0. 0. ] [ 0. 12.89625683 0. ] [ 0. 0. 12.89625683]] Unrelaxed Cell Vector: [12.89625683424, 0.0, 12.89625683424, 0.0, 0.0, 12.89625683424] Unrelaxed Cell Energy: -89.531023067 Energy of Unrelaxed Cell With Vacancy: -89.531023067 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:03 -89.445035 0.0978 FIRE: 1 22:17:03 -89.446739 0.0950 FIRE: 2 22:17:03 -89.449945 0.0897 FIRE: 3 22:17:03 -89.454278 0.0819 FIRE: 4 22:17:03 -89.459241 0.0721 FIRE: 5 22:17:03 -89.464284 0.0605 FIRE: 6 22:17:03 -89.468884 0.0476 FIRE: 7 22:17:03 -89.472632 0.0340 FIRE: 8 22:17:03 -89.475529 0.0218 FIRE: 9 22:17:03 -89.477299 0.0314 FIRE: 10 22:17:03 -89.478094 0.0431 FIRE: 11 22:17:03 -89.478201 0.0424 FIRE: 12 22:17:03 -89.478408 0.0411 FIRE: 13 22:17:03 -89.478702 0.0391 FIRE: 14 22:17:03 -89.479063 0.0364 FIRE: 15 22:17:03 -89.479469 0.0333 FIRE: 16 22:17:03 -89.479895 0.0296 FIRE: 17 22:17:03 -89.480315 0.0255 FIRE: 18 22:17:03 -89.480742 0.0207 FIRE: 19 22:17:03 -89.481138 0.0151 FIRE: 20 22:17:03 -89.481454 0.0088 FIRE: 21 22:17:03 -89.481649 0.0119 FIRE: 22 22:17:03 -89.481716 0.0149 FIRE: 23 22:17:03 -89.481723 0.0149 FIRE: 24 22:17:03 -89.481737 0.0147 FIRE: 25 22:17:03 -89.481757 0.0144 FIRE: 26 22:17:03 -89.481782 0.0141 FIRE: 27 22:17:03 -89.481813 0.0137 FIRE: 28 22:17:03 -89.481848 0.0132 FIRE: 29 22:17:03 -89.481885 0.0126 FIRE: 30 22:17:03 -89.481929 0.0119 FIRE: 31 22:17:03 -89.481979 0.0111 FIRE: 32 22:17:03 -89.482034 0.0101 FIRE: 33 22:17:03 -89.482092 0.0089 FIRE: 34 22:17:03 -89.482151 0.0076 FIRE: 35 22:17:03 -89.482208 0.0062 FIRE: 36 22:17:03 -89.482264 0.0068 FIRE: 37 22:17:03 -89.482320 0.0076 FIRE: 38 22:17:03 -89.482378 0.0079 FIRE: 39 22:17:03 -89.482442 0.0073 FIRE: 40 22:17:03 -89.482507 0.0058 FIRE: 41 22:17:03 -89.482563 0.0033 FIRE: 42 22:17:03 -89.482593 0.0018 FIRE: 43 22:17:03 -89.482587 0.0028 FIRE: 44 22:17:03 -89.482589 0.0027 FIRE: 45 22:17:03 -89.482592 0.0024 FIRE: 46 22:17:03 -89.482596 0.0021 FIRE: 47 22:17:03 -89.482601 0.0016 FIRE: 48 22:17:03 -89.482605 0.0013 FIRE: 49 22:17:03 -89.482609 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: -0.367604 Iterations: 181 Function evaluations: 384 Current VFE: -0.367603605375 Energy of Supercell: -89.531023067 Unrelaxed Cell Volume: 2144.82084154 Current Relaxed Cell Volume: 2139.4715802 Current Relaxation Volume: 5.34926134158 Current Cell: [[1.28855267e+01 0.00000000e+00 0.00000000e+00] [8.99763935e-05 1.28855268e+01 0.00000000e+00] [1.22791576e-04 9.89499741e-05 1.28855265e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:05 -89.484131 0.0027 FIRE: 1 22:17:05 -89.484132 0.0026 FIRE: 2 22:17:05 -89.484133 0.0025 FIRE: 3 22:17:05 -89.484135 0.0024 FIRE: 4 22:17:05 -89.484137 0.0022 FIRE: 5 22:17:05 -89.484140 0.0019 FIRE: 6 22:17:05 -89.484143 0.0017 FIRE: 7 22:17:05 -89.484145 0.0014 FIRE: 8 22:17:05 -89.484148 0.0012 FIRE: 9 22:17:05 -89.484151 0.0013 FIRE: 10 22:17:05 -89.484154 0.0014 FIRE: 11 22:17:05 -89.484157 0.0014 FIRE: 12 22:17:05 -89.484160 0.0011 FIRE: 13 22:17:05 -89.484162 0.0007 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.367635 Iterations: 149 Function evaluations: 332 Current VFE: -0.367634582678 Energy of Supercell: -89.531023067 Unrelaxed Cell Volume: 2144.82084154 Current Relaxed Cell Volume: 2139.40903387 Current Relaxation Volume: 5.41180767636 Current Cell: [[1.28854011e+01 0.00000000e+00 0.00000000e+00] [9.04177064e-05 1.28854012e+01 0.00000000e+00] [1.25916570e-04 1.01256622e-04 1.28854010e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:06 -89.484162 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -0.623326363071 Energy of Supercell: -89.531023067 Unrelaxed Cell Volume: 2144.82084154 Current Relaxed Cell Volume: 2061.66763802 Current Relaxation Volume: 83.153203518 Current Cell: [[12.91521118 0. 0. ] [ 3.06280576 12.56612962 0. ] [ 1.16144351 2.31449375 12.70327229]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:15 -89.739854 0.1797 FIRE: 1 22:17:15 -89.743719 0.1579 FIRE: 2 22:17:15 -89.749714 0.1170 FIRE: 3 22:17:15 -89.755202 0.0633 FIRE: 4 22:17:15 -89.758030 0.0488 FIRE: 5 22:17:15 -89.758136 0.0643 FIRE: 6 22:17:15 -89.758270 0.0639 FIRE: 7 22:17:15 -89.758533 0.0630 FIRE: 8 22:17:15 -89.758910 0.0575 FIRE: 9 22:17:15 -89.759360 0.0498 FIRE: 10 22:17:15 -89.759840 0.0423 FIRE: 11 22:17:15 -89.760295 0.0324 FIRE: 12 22:17:15 -89.760676 0.0227 FIRE: 13 22:17:15 -89.760983 0.0211 FIRE: 14 22:17:15 -89.761184 0.0232 FIRE: 15 22:17:15 -89.761299 0.0305 FIRE: 16 22:17:15 -89.761401 0.0344 FIRE: 17 22:17:15 -89.761580 0.0341 FIRE: 18 22:17:15 -89.761894 0.0337 FIRE: 19 22:17:15 -89.762315 0.0276 FIRE: 20 22:17:15 -89.762710 0.0153 FIRE: 21 22:17:15 -89.762921 0.0170 FIRE: 22 22:17:15 -89.762981 0.0254 FIRE: 23 22:17:15 -89.763023 0.0241 FIRE: 24 22:17:15 -89.763101 0.0216 FIRE: 25 22:17:15 -89.763200 0.0180 FIRE: 26 22:17:15 -89.763305 0.0137 FIRE: 27 22:17:15 -89.763402 0.0099 FIRE: 28 22:17:15 -89.763482 0.0093 FIRE: 29 22:17:15 -89.763544 0.0091 FIRE: 30 22:17:15 -89.763602 0.0095 FIRE: 31 22:17:15 -89.763670 0.0117 FIRE: 32 22:17:15 -89.763761 0.0123 FIRE: 33 22:17:15 -89.763883 0.0107 FIRE: 34 22:17:15 -89.764027 0.0078 FIRE: 35 22:17:15 -89.764168 0.0078 FIRE: 36 22:17:15 -89.764300 0.0102 FIRE: 37 22:17:15 -89.764453 0.0118 FIRE: 38 22:17:15 -89.764642 0.0089 FIRE: 39 22:17:15 -89.764837 0.0098 FIRE: 40 22:17:15 -89.765013 0.0103 FIRE: 41 22:17:15 -89.765200 0.0085 FIRE: 42 22:17:15 -89.765394 0.0082 FIRE: 43 22:17:15 -89.765539 0.0139 FIRE: 44 22:17:15 -89.765714 0.0106 FIRE: 45 22:17:15 -89.765839 0.0119 FIRE: 46 22:17:15 -89.765900 0.0089 FIRE: 47 22:17:15 -89.765969 0.0048 FIRE: 48 22:17:15 -89.766003 0.0067 FIRE: 49 22:17:15 -89.766022 0.0061 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.825776 Iterations: 562 Function evaluations: 966 Current VFE: -0.825776045949 Energy of Supercell: -89.531023067 Unrelaxed Cell Volume: 2144.82084154 Current Relaxed Cell Volume: 2005.39054306 Current Relaxation Volume: 139.430298481 Current Cell: [[12.91218793 0. 0. ] [ 3.06662826 12.54289068 0. ] [ 2.94505194 2.16952232 12.38230472]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:23 -89.942304 0.4305 FIRE: 1 22:17:23 -89.953216 0.3645 FIRE: 2 22:17:23 -89.969234 0.2374 FIRE: 3 22:17:23 -89.981881 0.1400 FIRE: 4 22:17:23 -89.985839 0.0888 FIRE: 5 22:17:24 -89.985986 0.1135 FIRE: 6 22:17:24 -89.986275 0.1093 FIRE: 7 22:17:24 -89.986825 0.1012 FIRE: 8 22:17:24 -89.987585 0.0895 FIRE: 9 22:17:24 -89.988487 0.0821 FIRE: 10 22:17:24 -89.989453 0.0795 FIRE: 11 22:17:24 -89.990402 0.0763 FIRE: 12 22:17:24 -89.991275 0.0725 FIRE: 13 22:17:24 -89.992123 0.0675 FIRE: 14 22:17:24 -89.992910 0.0610 FIRE: 15 22:17:24 -89.993569 0.0413 FIRE: 16 22:17:24 -89.993987 0.0466 FIRE: 17 22:17:24 -89.994237 0.0583 FIRE: 18 22:17:24 -89.994383 0.0739 FIRE: 19 22:17:24 -89.994452 0.0718 FIRE: 20 22:17:24 -89.994583 0.0676 FIRE: 21 22:17:24 -89.994760 0.0615 FIRE: 22 22:17:24 -89.994962 0.0536 FIRE: 23 22:17:24 -89.995167 0.0443 FIRE: 24 22:17:24 -89.995354 0.0338 FIRE: 25 22:17:24 -89.995504 0.0225 FIRE: 26 22:17:24 -89.995618 0.0136 FIRE: 27 22:17:24 -89.995689 0.0190 FIRE: 28 22:17:24 -89.995726 0.0287 FIRE: 29 22:17:24 -89.995760 0.0334 FIRE: 30 22:17:24 -89.995833 0.0335 FIRE: 31 22:17:24 -89.995963 0.0331 FIRE: 32 22:17:24 -89.996155 0.0321 FIRE: 33 22:17:24 -89.996402 0.0271 FIRE: 34 22:17:24 -89.996632 0.0074 FIRE: 35 22:17:24 -89.996764 0.0187 FIRE: 36 22:17:24 -89.996860 0.0319 FIRE: 37 22:17:24 -89.997057 0.0295 FIRE: 38 22:17:24 -89.997338 0.0122 FIRE: 39 22:17:24 -89.997510 0.0148 FIRE: 40 22:17:24 -89.997637 0.0219 FIRE: 41 22:17:24 -89.997889 0.0207 FIRE: 42 22:17:24 -89.998165 0.0084 FIRE: 43 22:17:24 -89.998347 0.0226 FIRE: 44 22:17:24 -89.998733 0.0106 FIRE: 45 22:17:24 -89.998977 0.0197 FIRE: 46 22:17:24 -89.999069 0.0190 FIRE: 47 22:17:24 -89.999184 0.0116 FIRE: 48 22:17:24 -89.999235 0.0083 FIRE: 49 22:17:24 -89.999243 0.0078 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.902482 Iterations: 282 Function evaluations: 539 Current VFE: -0.902482220211 Energy of Supercell: -89.531023067 Unrelaxed Cell Volume: 2144.82084154 Current Relaxed Cell Volume: 1997.56118801 Current Relaxation Volume: 147.259653531 Current Cell: [[12.91106282 0. 0. ] [ 3.08067894 12.53802776 0. ] [ 3.0256267 2.29737547 12.33982129]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:28 -90.019010 0.1649 FIRE: 1 22:17:28 -90.024134 0.1362 FIRE: 2 22:17:28 -90.031181 0.0850 FIRE: 3 22:17:28 -90.035814 0.0396 FIRE: 4 22:17:28 -90.036056 0.0550 FIRE: 5 22:17:28 -90.036182 0.0533 FIRE: 6 22:17:28 -90.036419 0.0499 FIRE: 7 22:17:28 -90.036738 0.0418 FIRE: 8 22:17:28 -90.037092 0.0346 FIRE: 9 22:17:28 -90.037424 0.0273 FIRE: 10 22:17:28 -90.037689 0.0201 FIRE: 11 22:17:28 -90.037865 0.0149 FIRE: 12 22:17:28 -90.037968 0.0189 FIRE: 13 22:17:28 -90.038019 0.0255 FIRE: 14 22:17:28 -90.038062 0.0274 FIRE: 15 22:17:28 -90.038140 0.0241 FIRE: 16 22:17:28 -90.038273 0.0238 FIRE: 17 22:17:28 -90.038437 0.0233 FIRE: 18 22:17:28 -90.038566 0.0167 FIRE: 19 22:17:28 -90.038614 0.0200 FIRE: 20 22:17:28 -90.038630 0.0186 FIRE: 21 22:17:28 -90.038658 0.0161 FIRE: 22 22:17:28 -90.038695 0.0131 FIRE: 23 22:17:28 -90.038734 0.0115 FIRE: 24 22:17:28 -90.038772 0.0100 FIRE: 25 22:17:28 -90.038806 0.0088 FIRE: 26 22:17:28 -90.038836 0.0080 FIRE: 27 22:17:28 -90.038865 0.0084 FIRE: 28 22:17:28 -90.038898 0.0099 FIRE: 29 22:17:28 -90.038937 0.0093 FIRE: 30 22:17:28 -90.038982 0.0064 FIRE: 31 22:17:28 -90.039028 0.0049 FIRE: 32 22:17:28 -90.039072 0.0055 FIRE: 33 22:17:28 -90.039120 0.0079 FIRE: 34 22:17:28 -90.039183 0.0079 FIRE: 35 22:17:28 -90.039265 0.0062 FIRE: 36 22:17:28 -90.039360 0.0057 FIRE: 37 22:17:28 -90.039469 0.0067 FIRE: 38 22:17:28 -90.039591 0.0058 FIRE: 39 22:17:28 -90.039711 0.0087 FIRE: 40 22:17:28 -90.039852 0.0065 FIRE: 41 22:17:28 -90.040010 0.0066 FIRE: 42 22:17:28 -90.040128 0.0122 FIRE: 43 22:17:28 -90.040302 0.0136 FIRE: 44 22:17:28 -90.040502 0.0095 FIRE: 45 22:17:28 -90.040696 0.0083 FIRE: 46 22:17:28 -90.040936 0.0106 FIRE: 47 22:17:28 -90.041081 0.0167 FIRE: 48 22:17:28 -90.041233 0.0083 FIRE: 49 22:17:28 -90.041228 0.0137 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.932508 Iterations: 298 Function evaluations: 575 Current VFE: -0.932507540721 Energy of Supercell: -89.531023067 Unrelaxed Cell Volume: 2144.82084154 Current Relaxed Cell Volume: 1994.61732964 Current Relaxation Volume: 150.203511906 Current Cell: [[12.91058682 0. 0. ] [ 3.09318199 12.53519042 0. ] [ 3.0475623 2.34775209 12.32487916]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:33 -90.049035 0.0638 FIRE: 1 22:17:33 -90.050300 0.0518 FIRE: 2 22:17:33 -90.052082 0.0366 FIRE: 3 22:17:33 -90.053417 0.0270 FIRE: 4 22:17:33 -90.053878 0.0390 FIRE: 5 22:17:33 -90.053922 0.0373 FIRE: 6 22:17:33 -90.054004 0.0338 FIRE: 7 22:17:33 -90.054114 0.0289 FIRE: 8 22:17:33 -90.054238 0.0229 FIRE: 9 22:17:33 -90.054360 0.0162 FIRE: 10 22:17:33 -90.054469 0.0142 FIRE: 11 22:17:33 -90.054557 0.0142 FIRE: 12 22:17:33 -90.054635 0.0157 FIRE: 13 22:17:33 -90.054709 0.0162 FIRE: 14 22:17:33 -90.054791 0.0153 FIRE: 15 22:17:33 -90.054888 0.0128 FIRE: 16 22:17:33 -90.054995 0.0100 FIRE: 17 22:17:33 -90.055088 0.0064 FIRE: 18 22:17:33 -90.055146 0.0086 FIRE: 19 22:17:33 -90.055178 0.0092 FIRE: 20 22:17:33 -90.055217 0.0110 FIRE: 21 22:17:33 -90.055275 0.0079 FIRE: 22 22:17:33 -90.055327 0.0109 FIRE: 23 22:17:33 -90.055360 0.0107 FIRE: 24 22:17:33 -90.055371 0.0097 FIRE: 25 22:17:33 -90.055390 0.0079 FIRE: 26 22:17:33 -90.055412 0.0055 FIRE: 27 22:17:33 -90.055433 0.0047 FIRE: 28 22:17:33 -90.055451 0.0050 FIRE: 29 22:17:33 -90.055466 0.0048 FIRE: 30 22:17:33 -90.055483 0.0045 FIRE: 31 22:17:33 -90.055502 0.0041 FIRE: 32 22:17:33 -90.055523 0.0026 FIRE: 33 22:17:33 -90.055540 0.0023 FIRE: 34 22:17:33 -90.055552 0.0034 FIRE: 35 22:17:33 -90.055564 0.0038 FIRE: 36 22:17:33 -90.055580 0.0027 FIRE: 37 22:17:33 -90.055600 0.0045 FIRE: 38 22:17:33 -90.055623 0.0048 FIRE: 39 22:17:33 -90.055658 0.0027 FIRE: 40 22:17:33 -90.055699 0.0026 FIRE: 41 22:17:33 -90.055739 0.0030 FIRE: 42 22:17:33 -90.055782 0.0029 FIRE: 43 22:17:33 -90.055825 0.0049 FIRE: 44 22:17:33 -90.055872 0.0067 FIRE: 45 22:17:33 -90.055913 0.0091 FIRE: 46 22:17:33 -90.055932 0.0050 FIRE: 47 22:17:33 -90.055943 0.0038 FIRE: 48 22:17:33 -90.055948 0.0041 FIRE: 49 22:17:33 -90.055959 0.0037 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.943547 Iterations: 275 Function evaluations: 516 Current VFE: -0.943546700865 Energy of Supercell: -89.531023067 Unrelaxed Cell Volume: 2144.82084154 Current Relaxed Cell Volume: 1992.83367365 Current Relaxation Volume: 151.987167892 Current Cell: [[12.91076873 0. 0. ] [ 3.1033708 12.5324879 0. ] [ 3.06296776 2.37085711 12.31633966]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:39 -90.060074 0.0336 FIRE: 1 22:17:39 -90.060725 0.0286 FIRE: 2 22:17:39 -90.061659 0.0237 FIRE: 3 22:17:39 -90.062395 0.0169 FIRE: 4 22:17:39 -90.062700 0.0146 FIRE: 5 22:17:39 -90.062781 0.0173 FIRE: 6 22:17:39 -90.062808 0.0164 FIRE: 7 22:17:39 -90.062860 0.0150 FIRE: 8 22:17:39 -90.062930 0.0142 FIRE: 9 22:17:39 -90.063011 0.0130 FIRE: 10 22:17:39 -90.063093 0.0094 FIRE: 11 22:17:39 -90.063166 0.0077 FIRE: 12 22:17:39 -90.063223 0.0072 FIRE: 13 22:17:39 -90.063266 0.0081 FIRE: 14 22:17:39 -90.063292 0.0086 FIRE: 15 22:17:39 -90.063311 0.0091 FIRE: 16 22:17:39 -90.063336 0.0102 FIRE: 17 22:17:39 -90.063379 0.0098 FIRE: 18 22:17:39 -90.063438 0.0100 FIRE: 19 22:17:39 -90.063495 0.0080 FIRE: 20 22:17:39 -90.063528 0.0059 FIRE: 21 22:17:39 -90.063541 0.0072 FIRE: 22 22:17:39 -90.063547 0.0067 FIRE: 23 22:17:39 -90.063558 0.0058 FIRE: 24 22:17:39 -90.063572 0.0047 FIRE: 25 22:17:39 -90.063585 0.0036 FIRE: 26 22:17:39 -90.063596 0.0033 FIRE: 27 22:17:39 -90.063604 0.0031 FIRE: 28 22:17:39 -90.063609 0.0033 FIRE: 29 22:17:39 -90.063614 0.0038 FIRE: 30 22:17:39 -90.063621 0.0041 FIRE: 31 22:17:39 -90.063631 0.0038 FIRE: 32 22:17:39 -90.063645 0.0030 FIRE: 33 22:17:39 -90.063659 0.0022 FIRE: 34 22:17:39 -90.063670 0.0024 FIRE: 35 22:17:39 -90.063680 0.0031 FIRE: 36 22:17:39 -90.063694 0.0033 FIRE: 37 22:17:39 -90.063712 0.0024 FIRE: 38 22:17:39 -90.063731 0.0026 FIRE: 39 22:17:39 -90.063748 0.0031 FIRE: 40 22:17:39 -90.063768 0.0024 FIRE: 41 22:17:39 -90.063786 0.0019 FIRE: 42 22:17:39 -90.063800 0.0025 FIRE: 43 22:17:39 -90.063816 0.0023 FIRE: 44 22:17:39 -90.063830 0.0028 FIRE: 45 22:17:39 -90.063846 0.0034 FIRE: 46 22:17:39 -90.063866 0.0030 FIRE: 47 22:17:39 -90.063888 0.0047 FIRE: 48 22:17:39 -90.063898 0.0019 FIRE: 49 22:17:39 -90.063901 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: -0.950241 Iterations: 311 Function evaluations: 571 Current VFE: -0.95024101173 Energy of Supercell: -89.531023067 Unrelaxed Cell Volume: 2144.82084154 Current Relaxed Cell Volume: 1991.55108883 Current Relaxation Volume: 153.269752715 Current Cell: [[12.91106381 0. 0. ] [ 3.11281958 12.53013993 0. ] [ 3.07568415 2.38433223 12.31043795]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:45 -90.066769 0.0235 FIRE: 1 22:17:45 -90.067187 0.0205 FIRE: 2 22:17:45 -90.067793 0.0167 FIRE: 3 22:17:45 -90.068290 0.0129 FIRE: 4 22:17:45 -90.068545 0.0188 FIRE: 5 22:17:45 -90.068654 0.0171 FIRE: 6 22:17:45 -90.068720 0.0143 FIRE: 7 22:17:45 -90.068738 0.0137 FIRE: 8 22:17:45 -90.068771 0.0126 FIRE: 9 22:17:45 -90.068816 0.0112 FIRE: 10 22:17:45 -90.068865 0.0093 FIRE: 11 22:17:45 -90.068915 0.0076 FIRE: 12 22:17:45 -90.068957 0.0063 FIRE: 13 22:17:45 -90.068988 0.0049 FIRE: 14 22:17:45 -90.069011 0.0048 FIRE: 15 22:17:45 -90.069024 0.0058 FIRE: 16 22:17:45 -90.069029 0.0071 FIRE: 17 22:17:45 -90.069031 0.0070 FIRE: 18 22:17:45 -90.069034 0.0067 FIRE: 19 22:17:45 -90.069039 0.0063 FIRE: 20 22:17:45 -90.069045 0.0058 FIRE: 21 22:17:45 -90.069052 0.0051 FIRE: 22 22:17:45 -90.069058 0.0044 FIRE: 23 22:17:45 -90.069065 0.0039 FIRE: 24 22:17:45 -90.069072 0.0034 FIRE: 25 22:17:45 -90.069078 0.0029 FIRE: 26 22:17:45 -90.069084 0.0028 FIRE: 27 22:17:45 -90.069088 0.0027 FIRE: 28 22:17:45 -90.069093 0.0031 FIRE: 29 22:17:45 -90.069099 0.0037 FIRE: 30 22:17:45 -90.069106 0.0039 FIRE: 31 22:17:45 -90.069116 0.0036 FIRE: 32 22:17:45 -90.069129 0.0028 FIRE: 33 22:17:45 -90.069141 0.0022 FIRE: 34 22:17:45 -90.069152 0.0020 FIRE: 35 22:17:45 -90.069162 0.0024 FIRE: 36 22:17:45 -90.069171 0.0027 FIRE: 37 22:17:45 -90.069182 0.0019 FIRE: 38 22:17:45 -90.069191 0.0021 FIRE: 39 22:17:45 -90.069197 0.0021 FIRE: 40 22:17:45 -90.069201 0.0023 FIRE: 41 22:17:45 -90.069205 0.0022 FIRE: 42 22:17:45 -90.069206 0.0021 FIRE: 43 22:17:45 -90.069207 0.0017 FIRE: 44 22:17:45 -90.069208 0.0012 FIRE: 45 22:17:45 -90.069210 0.0011 FIRE: 46 22:17:45 -90.069211 0.0010 FIRE: 47 22:17:45 -90.069212 0.0013 FIRE: 48 22:17:45 -90.069213 0.0013 FIRE: 49 22:17:45 -90.069214 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: -0.954674 Iterations: 297 Function evaluations: 556 Current VFE: -0.954673909787 Energy of Supercell: -89.531023067 Unrelaxed Cell Volume: 2144.82084154 Current Relaxed Cell Volume: 1990.56095764 Current Relaxation Volume: 154.2598839 Current Cell: [[12.91122578 0. 0. ] [ 3.12042 12.5283414 0. ] [ 3.08685432 2.39307439 12.30592961]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:54 -90.071201 0.0179 FIRE: 1 22:17:54 -90.071457 0.0160 FIRE: 2 22:17:54 -90.071850 0.0135 FIRE: 3 22:17:54 -90.072218 0.0107 FIRE: 4 22:17:54 -90.072460 0.0098 FIRE: 5 22:17:54 -90.072588 0.0124 FIRE: 6 22:17:54 -90.072647 0.0124 FIRE: 7 22:17:54 -90.072658 0.0118 FIRE: 8 22:17:54 -90.072678 0.0108 FIRE: 9 22:17:54 -90.072705 0.0094 FIRE: 10 22:17:54 -90.072735 0.0076 FIRE: 11 22:17:54 -90.072764 0.0056 FIRE: 12 22:17:54 -90.072789 0.0041 FIRE: 13 22:17:54 -90.072807 0.0034 FIRE: 14 22:17:54 -90.072821 0.0036 FIRE: 15 22:17:54 -90.072831 0.0047 FIRE: 16 22:17:54 -90.072840 0.0054 FIRE: 17 22:17:54 -90.072851 0.0059 FIRE: 18 22:17:54 -90.072866 0.0056 FIRE: 19 22:17:54 -90.072885 0.0044 FIRE: 20 22:17:54 -90.072906 0.0040 FIRE: 21 22:17:54 -90.072924 0.0041 FIRE: 22 22:17:54 -90.072942 0.0055 FIRE: 23 22:17:54 -90.072959 0.0052 FIRE: 24 22:17:54 -90.072974 0.0035 FIRE: 25 22:17:54 -90.072984 0.0039 FIRE: 26 22:17:54 -90.072995 0.0041 FIRE: 27 22:17:54 -90.073010 0.0029 FIRE: 28 22:17:54 -90.073017 0.0032 FIRE: 29 22:17:54 -90.073020 0.0026 FIRE: 30 22:17:54 -90.073024 0.0015 FIRE: 31 22:17:54 -90.073027 0.0010 FIRE: 32 22:17:54 -90.073028 0.0014 FIRE: 33 22:17:54 -90.073029 0.0019 FIRE: 34 22:17:54 -90.073031 0.0017 FIRE: 35 22:17:54 -90.073033 0.0014 FIRE: 36 22:17:54 -90.073035 0.0013 FIRE: 37 22:17:54 -90.073036 0.0013 FIRE: 38 22:17:54 -90.073037 0.0017 FIRE: 39 22:17:54 -90.073039 0.0012 FIRE: 40 22:17:54 -90.073039 0.0010 FIRE: 41 22:17:54 -90.073039 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.958125 Iterations: 294 Function evaluations: 548 Current VFE: -0.958124741064 Energy of Supercell: -89.531023067 Unrelaxed Cell Volume: 2144.82084154 Current Relaxed Cell Volume: 1989.72313982 Current Relaxation Volume: 155.097701725 Current Cell: [[12.91138679 0. 0. ] [ 3.12588937 12.52713613 0. ] [ 3.09685767 2.40185785 12.30178018]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:01 -90.074652 0.0162 FIRE: 1 22:18:01 -90.074848 0.0146 FIRE: 2 22:18:01 -90.075146 0.0123 FIRE: 3 22:18:01 -90.075423 0.0101 FIRE: 4 22:18:01 -90.075609 0.0089 FIRE: 5 22:18:01 -90.075715 0.0119 FIRE: 6 22:18:01 -90.075779 0.0120 FIRE: 7 22:18:01 -90.075817 0.0088 FIRE: 8 22:18:01 -90.075825 0.0084 FIRE: 9 22:18:01 -90.075840 0.0078 FIRE: 10 22:18:01 -90.075860 0.0068 FIRE: 11 22:18:01 -90.075883 0.0057 FIRE: 12 22:18:01 -90.075907 0.0046 FIRE: 13 22:18:01 -90.075929 0.0041 FIRE: 14 22:18:01 -90.075948 0.0030 FIRE: 15 22:18:01 -90.075964 0.0035 FIRE: 16 22:18:01 -90.075976 0.0043 FIRE: 17 22:18:01 -90.075985 0.0048 FIRE: 18 22:18:01 -90.075994 0.0048 FIRE: 19 22:18:01 -90.076002 0.0041 FIRE: 20 22:18:01 -90.076012 0.0036 FIRE: 21 22:18:01 -90.076023 0.0042 FIRE: 22 22:18:01 -90.076038 0.0042 FIRE: 23 22:18:01 -90.076055 0.0037 FIRE: 24 22:18:01 -90.076071 0.0031 FIRE: 25 22:18:01 -90.076083 0.0026 FIRE: 26 22:18:01 -90.076089 0.0041 FIRE: 27 22:18:01 -90.076091 0.0035 FIRE: 28 22:18:01 -90.076094 0.0026 FIRE: 29 22:18:01 -90.076098 0.0016 FIRE: 30 22:18:01 -90.076101 0.0015 FIRE: 31 22:18:01 -90.076104 0.0014 FIRE: 32 22:18:01 -90.076105 0.0020 FIRE: 33 22:18:01 -90.076107 0.0021 FIRE: 34 22:18:01 -90.076108 0.0017 FIRE: 35 22:18:01 -90.076110 0.0012 FIRE: 36 22:18:01 -90.076112 0.0013 FIRE: 37 22:18:01 -90.076114 0.0016 FIRE: 38 22:18:01 -90.076117 0.0016 FIRE: 39 22:18:01 -90.076119 0.0010 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.960766 Iterations: 309 Function evaluations: 570 Current VFE: -0.960765601959 Energy of Supercell: -89.531023067 Unrelaxed Cell Volume: 2144.82084154 Current Relaxed Cell Volume: 1989.05778878 Current Relaxation Volume: 155.763052764 Current Cell: [[12.91147295 0. 0. ] [ 3.12798372 12.52669522 0. ] [ 3.10542176 2.41052679 12.29801732]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:07 -90.077293 0.0146 FIRE: 1 22:18:07 -90.077423 0.0132 FIRE: 2 22:18:07 -90.077624 0.0111 FIRE: 3 22:18:07 -90.077820 0.0089 FIRE: 4 22:18:07 -90.077965 0.0077 FIRE: 5 22:18:07 -90.078061 0.0080 FIRE: 6 22:18:07 -90.078123 0.0088 FIRE: 7 22:18:07 -90.078155 0.0070 FIRE: 8 22:18:07 -90.078159 0.0067 FIRE: 9 22:18:07 -90.078168 0.0063 FIRE: 10 22:18:07 -90.078180 0.0057 FIRE: 11 22:18:07 -90.078194 0.0050 FIRE: 12 22:18:07 -90.078210 0.0043 FIRE: 13 22:18:07 -90.078225 0.0034 FIRE: 14 22:18:07 -90.078238 0.0030 FIRE: 15 22:18:07 -90.078251 0.0029 FIRE: 16 22:18:07 -90.078262 0.0029 FIRE: 17 22:18:07 -90.078272 0.0026 FIRE: 18 22:18:07 -90.078280 0.0027 FIRE: 19 22:18:07 -90.078287 0.0034 FIRE: 20 22:18:07 -90.078296 0.0039 FIRE: 21 22:18:07 -90.078307 0.0038 FIRE: 22 22:18:07 -90.078322 0.0033 FIRE: 23 22:18:07 -90.078338 0.0025 FIRE: 24 22:18:07 -90.078353 0.0021 FIRE: 25 22:18:07 -90.078364 0.0019 FIRE: 26 22:18:07 -90.078372 0.0019 FIRE: 27 22:18:07 -90.078379 0.0022 FIRE: 28 22:18:07 -90.078386 0.0026 FIRE: 29 22:18:07 -90.078391 0.0019 FIRE: 30 22:18:07 -90.078393 0.0016 FIRE: 31 22:18:07 -90.078394 0.0012 FIRE: 32 22:18:07 -90.078396 0.0008 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.962897 Iterations: 294 Function evaluations: 561 Current VFE: -0.96289732644 Energy of Supercell: -89.531023067 Unrelaxed Cell Volume: 2144.82084154 Current Relaxed Cell Volume: 1988.49495998 Current Relaxation Volume: 156.325881558 Current Cell: [[12.911524 0. 0. ] [ 3.12832845 12.52668408 0. ] [ 3.11327751 2.41907718 12.29449976]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:14 -90.079425 0.0129 FIRE: 1 22:18:14 -90.079532 0.0117 FIRE: 2 22:18:14 -90.079699 0.0095 FIRE: 3 22:18:14 -90.079862 0.0073 FIRE: 4 22:18:14 -90.079981 0.0069 FIRE: 5 22:18:14 -90.080056 0.0066 FIRE: 6 22:18:14 -90.080099 0.0074 FIRE: 7 22:18:14 -90.080118 0.0071 FIRE: 8 22:18:14 -90.080122 0.0069 FIRE: 9 22:18:14 -90.080130 0.0065 FIRE: 10 22:18:14 -90.080140 0.0060 FIRE: 11 22:18:14 -90.080152 0.0053 FIRE: 12 22:18:14 -90.080165 0.0045 FIRE: 13 22:18:14 -90.080177 0.0036 FIRE: 14 22:18:14 -90.080188 0.0026 FIRE: 15 22:18:14 -90.080198 0.0025 FIRE: 16 22:18:14 -90.080206 0.0024 FIRE: 17 22:18:14 -90.080212 0.0023 FIRE: 18 22:18:14 -90.080216 0.0027 FIRE: 19 22:18:14 -90.080220 0.0034 FIRE: 20 22:18:14 -90.080225 0.0039 FIRE: 21 22:18:14 -90.080233 0.0039 FIRE: 22 22:18:14 -90.080243 0.0033 FIRE: 23 22:18:14 -90.080255 0.0020 FIRE: 24 22:18:14 -90.080265 0.0018 FIRE: 25 22:18:14 -90.080272 0.0015 FIRE: 26 22:18:14 -90.080277 0.0021 FIRE: 27 22:18:14 -90.080282 0.0021 FIRE: 28 22:18:14 -90.080289 0.0020 FIRE: 29 22:18:14 -90.080294 0.0016 FIRE: 30 22:18:14 -90.080295 0.0015 FIRE: 31 22:18:14 -90.080296 0.0012 FIRE: 32 22:18:14 -90.080298 0.0008 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.964588 Iterations: 330 Function evaluations: 600 Current VFE: -0.964587721965 Energy of Supercell: -89.531023067 Unrelaxed Cell Volume: 2144.82084154 Current Relaxed Cell Volume: 1988.01346499 Current Relaxation Volume: 156.807376556 Current Cell: [[12.9115602 0. 0. ] [ 3.12836433 12.52674131 0. ] [ 3.12000963 2.4267385 12.29143216]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:21 -90.081115 0.0112 FIRE: 1 22:18:21 -90.081200 0.0102 FIRE: 2 22:18:21 -90.081332 0.0083 FIRE: 3 22:18:21 -90.081461 0.0060 FIRE: 4 22:18:21 -90.081555 0.0062 FIRE: 5 22:18:21 -90.081614 0.0058 FIRE: 6 22:18:21 -90.081649 0.0064 FIRE: 7 22:18:21 -90.081665 0.0061 FIRE: 8 22:18:21 -90.081668 0.0059 FIRE: 9 22:18:21 -90.081675 0.0056 FIRE: 10 22:18:21 -90.081683 0.0051 FIRE: 11 22:18:21 -90.081693 0.0045 FIRE: 12 22:18:21 -90.081704 0.0038 FIRE: 13 22:18:21 -90.081713 0.0030 FIRE: 14 22:18:21 -90.081722 0.0024 FIRE: 15 22:18:21 -90.081730 0.0022 FIRE: 16 22:18:21 -90.081736 0.0022 FIRE: 17 22:18:21 -90.081741 0.0020 FIRE: 18 22:18:21 -90.081744 0.0024 FIRE: 19 22:18:21 -90.081747 0.0028 FIRE: 20 22:18:21 -90.081752 0.0032 FIRE: 21 22:18:21 -90.081758 0.0032 FIRE: 22 22:18:21 -90.081767 0.0026 FIRE: 23 22:18:21 -90.081777 0.0017 FIRE: 24 22:18:21 -90.081785 0.0016 FIRE: 25 22:18:21 -90.081790 0.0018 FIRE: 26 22:18:21 -90.081793 0.0018 FIRE: 27 22:18:21 -90.081798 0.0018 FIRE: 28 22:18:21 -90.081803 0.0016 FIRE: 29 22:18:21 -90.081806 0.0019 FIRE: 30 22:18:21 -90.081807 0.0017 FIRE: 31 22:18:21 -90.081809 0.0012 FIRE: 32 22:18:21 -90.081810 0.0007 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.965875 Iterations: 320 Function evaluations: 583 Current VFE: -0.965874866636 Energy of Supercell: -89.531023067 Unrelaxed Cell Volume: 2144.82084154 Current Relaxed Cell Volume: 1987.6296206 Current Relaxation Volume: 157.191220943 Current Cell: [[12.91157247 0. 0. ] [ 3.1283313 12.52680545 0. ] [ 3.12498413 2.43334866 12.28898432]] ========== Loop: 14 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:29 -90.082402 0.0091 FIRE: 1 22:18:29 -90.082455 0.0082 FIRE: 2 22:18:29 -90.082537 0.0067 FIRE: 3 22:18:29 -90.082615 0.0048 FIRE: 4 22:18:29 -90.082672 0.0046 FIRE: 5 22:18:29 -90.082710 0.0045 FIRE: 6 22:18:29 -90.082734 0.0052 FIRE: 7 22:18:29 -90.082745 0.0055 FIRE: 8 22:18:29 -90.082747 0.0052 FIRE: 9 22:18:30 -90.082752 0.0048 FIRE: 10 22:18:30 -90.082758 0.0044 FIRE: 11 22:18:30 -90.082766 0.0040 FIRE: 12 22:18:30 -90.082773 0.0034 FIRE: 13 22:18:30 -90.082779 0.0027 FIRE: 14 22:18:30 -90.082784 0.0020 FIRE: 15 22:18:30 -90.082789 0.0017 FIRE: 16 22:18:30 -90.082792 0.0021 FIRE: 17 22:18:30 -90.082795 0.0020 FIRE: 18 22:18:30 -90.082797 0.0019 FIRE: 19 22:18:30 -90.082799 0.0020 FIRE: 20 22:18:30 -90.082803 0.0023 FIRE: 21 22:18:30 -90.082807 0.0022 FIRE: 22 22:18:30 -90.082812 0.0018 FIRE: 23 22:18:30 -90.082816 0.0016 FIRE: 24 22:18:30 -90.082820 0.0015 FIRE: 25 22:18:30 -90.082822 0.0015 FIRE: 26 22:18:30 -90.082822 0.0014 FIRE: 27 22:18:30 -90.082823 0.0012 FIRE: 28 22:18:30 -90.082824 0.0010 Relaxation Completed. Steps: 28 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.966594 Iterations: 315 Function evaluations: 576 Current VFE: -0.966594389448 Energy of Supercell: -89.531023067 Unrelaxed Cell Volume: 2144.82084154 Current Relaxed Cell Volume: 1987.36355229 Current Relaxation Volume: 157.457289249 Current Cell: [[12.91154394 0. 0. ] [ 3.12829265 12.52681025 0. ] [ 3.12747129 2.43854191 12.28736175]] ========== Loop: 15 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:37 -90.083122 0.0062 FIRE: 1 22:18:37 -90.083144 0.0056 FIRE: 2 22:18:37 -90.083177 0.0045 FIRE: 3 22:18:38 -90.083209 0.0034 FIRE: 4 22:18:38 -90.083234 0.0031 FIRE: 5 22:18:38 -90.083252 0.0042 FIRE: 6 22:18:38 -90.083265 0.0042 FIRE: 7 22:18:38 -90.083273 0.0032 FIRE: 8 22:18:38 -90.083278 0.0033 FIRE: 9 22:18:38 -90.083280 0.0032 FIRE: 10 22:18:38 -90.083282 0.0030 FIRE: 11 22:18:38 -90.083286 0.0027 FIRE: 12 22:18:38 -90.083290 0.0023 FIRE: 13 22:18:38 -90.083294 0.0019 FIRE: 14 22:18:38 -90.083298 0.0017 FIRE: 15 22:18:38 -90.083301 0.0016 FIRE: 16 22:18:38 -90.083303 0.0015 FIRE: 17 22:18:38 -90.083306 0.0013 FIRE: 18 22:18:38 -90.083308 0.0013 FIRE: 19 22:18:38 -90.083310 0.0014 FIRE: 20 22:18:38 -90.083311 0.0016 FIRE: 21 22:18:38 -90.083314 0.0016 FIRE: 22 22:18:38 -90.083317 0.0014 FIRE: 23 22:18:38 -90.083321 0.0013 FIRE: 24 22:18:38 -90.083324 0.0009 Relaxation Completed. Steps: 24 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.966897 Iterations: 285 Function evaluations: 528 Current VFE: -0.966897341245 Energy of Supercell: -89.531023067 Unrelaxed Cell Volume: 2144.82084154 Current Relaxed Cell Volume: 1987.23590268 Current Relaxation Volume: 157.584938862 Current Cell: [[12.91152779 0. 0. ] [ 3.12829863 12.52681829 0. ] [ 3.12804387 2.44181431 12.28658 ]] ========== Loop: 16 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:42 -90.083425 0.0037 FIRE: 1 22:18:42 -90.083431 0.0031 FIRE: 2 22:18:42 -90.083439 0.0025 FIRE: 3 22:18:42 -90.083448 0.0019 FIRE: 4 22:18:42 -90.083455 0.0023 FIRE: 5 22:18:42 -90.083459 0.0024 FIRE: 6 22:18:42 -90.083461 0.0022 FIRE: 7 22:18:42 -90.083464 0.0020 FIRE: 8 22:18:42 -90.083465 0.0018 FIRE: 9 22:18:42 -90.083467 0.0020 FIRE: 10 22:18:42 -90.083470 0.0020 FIRE: 11 22:18:42 -90.083473 0.0015 FIRE: 12 22:18:42 -90.083475 0.0015 FIRE: 13 22:18:42 -90.083475 0.0014 FIRE: 14 22:18:42 -90.083476 0.0013 FIRE: 15 22:18:42 -90.083477 0.0012 FIRE: 16 22:18:42 -90.083477 0.0010 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.966962 Iterations: 292 Function evaluations: 542 Current VFE: -0.966961956496 Energy of Supercell: -89.531023067 Unrelaxed Cell Volume: 2144.82084154 Current Relaxed Cell Volume: 1987.18756586 Current Relaxation Volume: 157.633275685 Current Cell: [[12.91150598 0. 0. ] [ 3.1282845 12.52680255 0. ] [ 3.12821052 2.44285382 12.28631734]] ========== Loop: 17 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:49 -90.083490 0.0013 FIRE: 1 22:18:49 -90.083490 0.0012 FIRE: 2 22:18:49 -90.083491 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.966963 Iterations: 287 Function evaluations: 523 Current VFE: -0.966963018344 Energy of Supercell: -89.531023067 Unrelaxed Cell Volume: 2144.82084154 Current Relaxed Cell Volume: 1987.18638555 Current Relaxation Volume: 157.634455987 Current Cell: [[12.91150717 0. 0. ] [ 3.12828618 12.52680272 0. ] [ 3.1282177 2.44288849 12.28630874]] ========== Loop: 18 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:54 -90.083491 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.966963 Iterations: 272 Function evaluations: 490 Step Time Energy fmax FIRE: 0 22:19:01 -90.083491 0.0010 FIRE: 1 22:19:01 -90.083491 0.0009 FIRE: 2 22:19:01 -90.083491 0.0008 FIRE: 3 22:19:01 -90.083492 0.0007 FIRE: 4 22:19:01 -90.083492 0.0006 FIRE: 5 22:19:01 -90.083492 0.0005 FIRE: 6 22:19:01 -90.083493 0.0006 FIRE: 7 22:19:01 -90.083493 0.0006 FIRE: 8 22:19:01 -90.083493 0.0007 FIRE: 9 22:19:01 -90.083494 0.0007 FIRE: 10 22:19:01 -90.083494 0.0006 FIRE: 11 22:19:01 -90.083495 0.0005 FIRE: 12 22:19:01 -90.083496 0.0003 FIRE: 13 22:19:01 -90.083496 0.0004 FIRE: 14 22:19:01 -90.083496 0.0003 FIRE: 15 22:19:01 -90.083497 0.0002 FIRE: 16 22:19:01 -90.083497 0.0002 FIRE: 17 22:19:01 -90.083497 0.0001 FIRE: 18 22:19:01 -90.083497 0.0001 FIRE: 19 22:19:01 -90.083497 0.0001 Optimization terminated successfully. Current function value: -0.966969 Iterations: 275 Function evaluations: 576 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): -0.966969280643 Vacancy Formation Energy (unrelaxed): -0.328507383885 Unrelaxed Cell Volume: 2144.82084154 Relaxed Cell Volume: 1987.18638555 Relaxation Volume: 157.634455987 Relaxed Cell Vector: [12.911514118012523, 3.1282557468113765, 12.526817610563562, 3.12824311044993, 2.4430779423190874, 12.286276475998122] Unrelaxed Cell Vector: [12.89625683424, 0.0, 12.89625683424, 0.0, 0.0, 12.89625683424] Relaxed Cell: [[12.91151412 0. 0. ] [ 3.12825575 12.52681761 0. ] [ 3.12824311 2.44307794 12.28627648]] Unrelaxed Cell: [[12.89625683 0. 0. ] [ 0. 12.89625683 0. ] [ 0. 0. 12.89625683]] Supercell Size: 7 Unrelaxed Cell: [[15.04563297 0. 0. ] [ 0. 15.04563297 0. ] [ 0. 0. 15.04563297]] Unrelaxed Cell Vector: [15.04563297328, 0.0, 15.04563297328, 0.0, 0.0, 15.04563297328] Unrelaxed Cell Energy: -142.171948667 Energy of Unrelaxed Cell With Vacancy: -142.171948667 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:08 -142.085961 0.0978 FIRE: 1 22:19:08 -142.087664 0.0950 FIRE: 2 22:19:08 -142.090870 0.0897 FIRE: 3 22:19:08 -142.095206 0.0819 FIRE: 4 22:19:08 -142.100176 0.0721 FIRE: 5 22:19:08 -142.105239 0.0605 FIRE: 6 22:19:08 -142.109884 0.0476 FIRE: 7 22:19:08 -142.113712 0.0341 FIRE: 8 22:19:08 -142.116747 0.0221 FIRE: 9 22:19:08 -142.118707 0.0269 FIRE: 10 22:19:08 -142.119701 0.0371 FIRE: 11 22:19:08 -142.120194 0.0412 FIRE: 12 22:19:08 -142.120349 0.0403 FIRE: 13 22:19:08 -142.120647 0.0385 FIRE: 14 22:19:08 -142.121066 0.0360 FIRE: 15 22:19:08 -142.121574 0.0327 FIRE: 16 22:19:08 -142.122132 0.0288 FIRE: 17 22:19:08 -142.122700 0.0244 FIRE: 18 22:19:08 -142.123239 0.0196 FIRE: 19 22:19:08 -142.123759 0.0141 FIRE: 20 22:19:08 -142.124201 0.0095 FIRE: 21 22:19:08 -142.124502 0.0094 FIRE: 22 22:19:08 -142.124627 0.0106 FIRE: 23 22:19:08 -142.124602 0.0137 FIRE: 24 22:19:08 -142.124614 0.0135 FIRE: 25 22:19:08 -142.124636 0.0133 FIRE: 26 22:19:08 -142.124667 0.0130 FIRE: 27 22:19:08 -142.124708 0.0125 FIRE: 28 22:19:08 -142.124754 0.0120 FIRE: 29 22:19:08 -142.124804 0.0113 FIRE: 30 22:19:08 -142.124857 0.0106 FIRE: 31 22:19:08 -142.124915 0.0097 FIRE: 32 22:19:08 -142.124976 0.0087 FIRE: 33 22:19:08 -142.125036 0.0074 FIRE: 34 22:19:08 -142.125091 0.0061 FIRE: 35 22:19:08 -142.125139 0.0055 FIRE: 36 22:19:08 -142.125179 0.0070 FIRE: 37 22:19:08 -142.125216 0.0080 FIRE: 38 22:19:08 -142.125257 0.0082 FIRE: 39 22:19:08 -142.125306 0.0076 FIRE: 40 22:19:08 -142.125364 0.0060 FIRE: 41 22:19:08 -142.125424 0.0038 FIRE: 42 22:19:08 -142.125474 0.0047 FIRE: 43 22:19:08 -142.125506 0.0042 FIRE: 44 22:19:08 -142.125518 0.0024 FIRE: 45 22:19:08 -142.125521 0.0023 FIRE: 46 22:19:08 -142.125525 0.0022 FIRE: 47 22:19:08 -142.125532 0.0019 FIRE: 48 22:19:08 -142.125538 0.0016 FIRE: 49 22:19:08 -142.125544 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.369073 Iterations: 187 Function evaluations: 392 Current VFE: -0.369072626617 Energy of Supercell: -142.171948667 Unrelaxed Cell Volume: 3405.89605856 Current Relaxed Cell Volume: 3400.49416135 Current Relaxation Volume: 5.4018972129 Current Cell: [[1.50376744e+01 0.00000000e+00 0.00000000e+00] [4.54258052e-05 1.50376744e+01 0.00000000e+00] [1.37220311e-04 1.38174077e-04 1.50376744e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:11 -142.126526 0.0011 FIRE: 1 22:19:11 -142.126526 0.0010 FIRE: 2 22:19:11 -142.126527 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -0.919900965397 Energy of Supercell: -142.171948667 Unrelaxed Cell Volume: 3405.89605856 Current Relaxed Cell Volume: 3217.39016382 Current Relaxation Volume: 188.505894738 Current Cell: [[15.05445788 0. 0. ] [ 0.72870922 15.0150633 0. ] [ 3.57645543 3.40856702 14.23349134]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:23 -142.677253 0.3502 FIRE: 1 22:19:23 -142.693270 0.2982 FIRE: 2 22:19:23 -142.717158 0.1988 FIRE: 3 22:19:23 -142.736739 0.0982 FIRE: 4 22:19:23 -142.743012 0.0886 FIRE: 5 22:19:23 -142.743304 0.0869 FIRE: 6 22:19:23 -142.743864 0.0839 FIRE: 7 22:19:23 -142.744649 0.0798 FIRE: 8 22:19:23 -142.745590 0.0719 FIRE: 9 22:19:23 -142.746598 0.0595 FIRE: 10 22:19:23 -142.747575 0.0455 FIRE: 11 22:19:23 -142.748464 0.0348 FIRE: 12 22:19:23 -142.749311 0.0301 FIRE: 13 22:19:23 -142.750083 0.0356 FIRE: 14 22:19:23 -142.750791 0.0400 FIRE: 15 22:19:23 -142.751469 0.0390 FIRE: 16 22:19:23 -142.752117 0.0314 FIRE: 17 22:19:23 -142.752648 0.0242 FIRE: 18 22:19:23 -142.752903 0.0216 FIRE: 19 22:19:23 -142.752930 0.0212 FIRE: 20 22:19:23 -142.752984 0.0207 FIRE: 21 22:19:23 -142.753059 0.0199 FIRE: 22 22:19:23 -142.753150 0.0188 FIRE: 23 22:19:23 -142.753252 0.0175 FIRE: 24 22:19:23 -142.753357 0.0160 FIRE: 25 22:19:23 -142.753462 0.0144 FIRE: 26 22:19:23 -142.753574 0.0125 FIRE: 27 22:19:23 -142.753689 0.0122 FIRE: 28 22:19:23 -142.753808 0.0134 FIRE: 29 22:19:23 -142.753932 0.0122 FIRE: 30 22:19:23 -142.754065 0.0125 FIRE: 31 22:19:23 -142.754208 0.0119 FIRE: 32 22:19:23 -142.754361 0.0106 FIRE: 33 22:19:23 -142.754528 0.0109 FIRE: 34 22:19:23 -142.754721 0.0109 FIRE: 35 22:19:23 -142.754950 0.0097 FIRE: 36 22:19:23 -142.755213 0.0088 FIRE: 37 22:19:23 -142.755484 0.0093 FIRE: 38 22:19:23 -142.755742 0.0092 FIRE: 39 22:19:23 -142.755978 0.0074 FIRE: 40 22:19:23 -142.756181 0.0104 FIRE: 41 22:19:23 -142.756392 0.0138 FIRE: 42 22:19:23 -142.756652 0.0097 FIRE: 43 22:19:23 -142.756874 0.0114 FIRE: 44 22:19:23 -142.756947 0.0095 FIRE: 45 22:19:23 -142.757034 0.0062 FIRE: 46 22:19:23 -142.757088 0.0061 FIRE: 47 22:19:23 -142.757128 0.0071 FIRE: 48 22:19:23 -142.757183 0.0074 FIRE: 49 22:19:23 -142.757244 0.0062 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.279372 Iterations: 647 Function evaluations: 1106 Current VFE: -1.27937222796 Energy of Supercell: -142.171948667 Unrelaxed Cell Volume: 3405.89605856 Current Relaxed Cell Volume: 3162.55800293 Current Relaxation Volume: 243.33805563 Current Cell: [[15.06958328 0. 0. ] [ 3.61524463 14.62939184 0. ] [ 3.6300287 2.85432569 14.34534457]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:35 -143.036825 0.3353 FIRE: 1 22:19:35 -143.044074 0.3016 FIRE: 2 22:19:35 -143.055265 0.2348 FIRE: 3 22:19:35 -143.065383 0.1426 FIRE: 4 22:19:35 -143.070461 0.0772 FIRE: 5 22:19:35 -143.070654 0.1318 FIRE: 6 22:19:35 -143.071046 0.1264 FIRE: 7 22:19:35 -143.071777 0.1157 FIRE: 8 22:19:35 -143.072746 0.1004 FIRE: 9 22:19:35 -143.073802 0.0811 FIRE: 10 22:19:35 -143.074783 0.0591 FIRE: 11 22:19:35 -143.075560 0.0363 FIRE: 12 22:19:35 -143.076068 0.0326 FIRE: 13 22:19:35 -143.076357 0.0361 FIRE: 14 22:19:35 -143.076494 0.0476 FIRE: 15 22:19:35 -143.076520 0.0469 FIRE: 16 22:19:35 -143.076570 0.0456 FIRE: 17 22:19:36 -143.076642 0.0438 FIRE: 18 22:19:36 -143.076733 0.0413 FIRE: 19 22:19:36 -143.076839 0.0383 FIRE: 20 22:19:36 -143.076954 0.0348 FIRE: 21 22:19:36 -143.077074 0.0310 FIRE: 22 22:19:36 -143.077207 0.0264 FIRE: 23 22:19:36 -143.077346 0.0221 FIRE: 24 22:19:36 -143.077487 0.0214 FIRE: 25 22:19:36 -143.077626 0.0205 FIRE: 26 22:19:36 -143.077763 0.0195 FIRE: 27 22:19:36 -143.077907 0.0181 FIRE: 28 22:19:36 -143.078074 0.0179 FIRE: 29 22:19:36 -143.078274 0.0207 FIRE: 30 22:19:36 -143.078508 0.0206 FIRE: 31 22:19:36 -143.078755 0.0168 FIRE: 32 22:19:36 -143.078977 0.0090 FIRE: 33 22:19:36 -143.079140 0.0110 FIRE: 34 22:19:36 -143.079246 0.0123 FIRE: 35 22:19:36 -143.079330 0.0174 FIRE: 36 22:19:36 -143.079405 0.0149 FIRE: 37 22:19:36 -143.079441 0.0156 FIRE: 38 22:19:36 -143.079461 0.0140 FIRE: 39 22:19:36 -143.079495 0.0110 FIRE: 40 22:19:36 -143.079536 0.0092 FIRE: 41 22:19:36 -143.079575 0.0085 FIRE: 42 22:19:36 -143.079610 0.0077 FIRE: 43 22:19:36 -143.079643 0.0068 FIRE: 44 22:19:36 -143.079677 0.0074 FIRE: 45 22:19:36 -143.079717 0.0072 FIRE: 46 22:19:36 -143.079762 0.0049 FIRE: 47 22:19:36 -143.079803 0.0033 FIRE: 48 22:19:36 -143.079837 0.0046 FIRE: 49 22:19:36 -143.079870 0.0056 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.328991 Iterations: 269 Function evaluations: 515 Current VFE: -1.3289905092 Energy of Supercell: -142.171948667 Unrelaxed Cell Volume: 3405.89605856 Current Relaxed Cell Volume: 3159.75690816 Current Relaxation Volume: 246.139150401 Current Cell: [[15.06906118 0. 0. ] [ 3.64410758 14.62184757 0. ] [ 3.64348749 2.85504224 14.34053071]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:40 -143.086444 0.0296 FIRE: 1 22:19:40 -143.087039 0.0263 FIRE: 2 22:19:40 -143.087973 0.0212 FIRE: 3 22:19:40 -143.088887 0.0152 FIRE: 4 22:19:40 -143.089535 0.0144 FIRE: 5 22:19:40 -143.089913 0.0152 FIRE: 6 22:19:40 -143.090148 0.0165 FIRE: 7 22:19:40 -143.090311 0.0165 FIRE: 8 22:19:40 -143.090433 0.0167 FIRE: 9 22:19:41 -143.090464 0.0161 FIRE: 10 22:19:41 -143.090523 0.0151 FIRE: 11 22:19:41 -143.090600 0.0137 FIRE: 12 22:19:41 -143.090686 0.0118 FIRE: 13 22:19:41 -143.090769 0.0096 FIRE: 14 22:19:41 -143.090840 0.0074 FIRE: 15 22:19:41 -143.090896 0.0061 FIRE: 16 22:19:41 -143.090941 0.0046 FIRE: 17 22:19:41 -143.090972 0.0057 FIRE: 18 22:19:41 -143.090990 0.0051 FIRE: 19 22:19:41 -143.090999 0.0068 FIRE: 20 22:19:41 -143.091001 0.0067 FIRE: 21 22:19:41 -143.091006 0.0064 FIRE: 22 22:19:41 -143.091013 0.0061 FIRE: 23 22:19:41 -143.091022 0.0057 FIRE: 24 22:19:41 -143.091031 0.0051 FIRE: 25 22:19:41 -143.091041 0.0045 FIRE: 26 22:19:41 -143.091052 0.0038 FIRE: 27 22:19:41 -143.091062 0.0030 FIRE: 28 22:19:41 -143.091073 0.0022 FIRE: 29 22:19:41 -143.091084 0.0022 FIRE: 30 22:19:41 -143.091094 0.0022 FIRE: 31 22:19:41 -143.091104 0.0024 FIRE: 32 22:19:41 -143.091115 0.0024 FIRE: 33 22:19:41 -143.091128 0.0028 FIRE: 34 22:19:41 -143.091144 0.0030 FIRE: 35 22:19:41 -143.091163 0.0027 FIRE: 36 22:19:41 -143.091186 0.0021 FIRE: 37 22:19:41 -143.091208 0.0018 FIRE: 38 22:19:41 -143.091230 0.0015 FIRE: 39 22:19:41 -143.091250 0.0021 FIRE: 40 22:19:41 -143.091270 0.0023 FIRE: 41 22:19:41 -143.091288 0.0019 FIRE: 42 22:19:41 -143.091306 0.0017 FIRE: 43 22:19:41 -143.091319 0.0025 FIRE: 44 22:19:41 -143.091327 0.0028 FIRE: 45 22:19:41 -143.091330 0.0020 FIRE: 46 22:19:41 -143.091334 0.0015 FIRE: 47 22:19:41 -143.091338 0.0014 FIRE: 48 22:19:41 -143.091340 0.0016 FIRE: 49 22:19:41 -143.091343 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.336311 Iterations: 258 Function evaluations: 492 Current VFE: -1.33631113528 Energy of Supercell: -142.171948667 Unrelaxed Cell Volume: 3405.89605856 Current Relaxed Cell Volume: 3158.5346154 Current Relaxation Volume: 247.361443156 Current Cell: [[15.06908998 0. 0. ] [ 3.65451937 14.61929249 0. ] [ 3.6529409 2.85868383 14.33746132]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:49 -143.093764 0.0132 FIRE: 1 22:19:49 -143.093945 0.0117 FIRE: 2 22:19:49 -143.094228 0.0100 FIRE: 3 22:19:49 -143.094503 0.0080 FIRE: 4 22:19:49 -143.094709 0.0072 FIRE: 5 22:19:49 -143.094851 0.0089 FIRE: 6 22:19:49 -143.094952 0.0096 FIRE: 7 22:19:49 -143.095022 0.0099 FIRE: 8 22:19:49 -143.095064 0.0100 FIRE: 9 22:19:49 -143.095075 0.0094 FIRE: 10 22:19:49 -143.095096 0.0082 FIRE: 11 22:19:49 -143.095123 0.0066 FIRE: 12 22:19:49 -143.095150 0.0056 FIRE: 13 22:19:49 -143.095174 0.0046 FIRE: 14 22:19:49 -143.095192 0.0035 FIRE: 15 22:19:49 -143.095206 0.0031 FIRE: 16 22:19:49 -143.095216 0.0034 FIRE: 17 22:19:49 -143.095223 0.0030 FIRE: 18 22:19:49 -143.095229 0.0030 FIRE: 19 22:19:49 -143.095233 0.0034 FIRE: 20 22:19:49 -143.095238 0.0039 FIRE: 21 22:19:49 -143.095246 0.0039 FIRE: 22 22:19:49 -143.095258 0.0036 FIRE: 23 22:19:49 -143.095272 0.0029 FIRE: 24 22:19:49 -143.095282 0.0028 FIRE: 25 22:19:49 -143.095290 0.0036 FIRE: 26 22:19:49 -143.095296 0.0030 FIRE: 27 22:19:49 -143.095298 0.0027 FIRE: 28 22:19:49 -143.095301 0.0023 FIRE: 29 22:19:49 -143.095305 0.0018 FIRE: 30 22:19:49 -143.095308 0.0011 FIRE: 31 22:19:49 -143.095310 0.0009 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.338658 Iterations: 295 Function evaluations: 542 Current VFE: -1.33865795761 Energy of Supercell: -142.171948667 Unrelaxed Cell Volume: 3405.89605856 Current Relaxed Cell Volume: 3157.93839574 Current Relaxation Volume: 247.957662819 Current Cell: [[15.06911728 0. 0. ] [ 3.65981764 14.61794947 0. ] [ 3.65924042 2.85766044 14.33604595]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:56 -143.096111 0.0074 FIRE: 1 22:19:56 -143.096139 0.0067 FIRE: 2 22:19:56 -143.096182 0.0054 FIRE: 3 22:19:56 -143.096222 0.0042 FIRE: 4 22:19:56 -143.096252 0.0038 FIRE: 5 22:19:56 -143.096275 0.0045 FIRE: 6 22:19:56 -143.096294 0.0046 FIRE: 7 22:19:56 -143.096307 0.0055 FIRE: 8 22:19:56 -143.096316 0.0054 FIRE: 9 22:19:56 -143.096318 0.0051 FIRE: 10 22:19:56 -143.096322 0.0045 FIRE: 11 22:19:56 -143.096326 0.0036 FIRE: 12 22:19:56 -143.096331 0.0026 FIRE: 13 22:19:56 -143.096335 0.0021 FIRE: 14 22:19:57 -143.096338 0.0018 FIRE: 15 22:19:57 -143.096341 0.0015 FIRE: 16 22:19:57 -143.096344 0.0016 FIRE: 17 22:19:57 -143.096346 0.0021 FIRE: 18 22:19:57 -143.096349 0.0022 FIRE: 19 22:19:57 -143.096351 0.0019 FIRE: 20 22:19:57 -143.096354 0.0021 FIRE: 21 22:19:57 -143.096358 0.0021 FIRE: 22 22:19:57 -143.096362 0.0017 FIRE: 23 22:19:57 -143.096366 0.0012 FIRE: 24 22:19:57 -143.096371 0.0012 FIRE: 25 22:19:57 -143.096376 0.0012 FIRE: 26 22:19:57 -143.096379 0.0014 FIRE: 27 22:19:57 -143.096382 0.0014 FIRE: 28 22:19:57 -143.096384 0.0010 Relaxation Completed. Steps: 28 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.338978 Iterations: 241 Function evaluations: 471 Current VFE: -1.33897797451 Energy of Supercell: -142.171948667 Unrelaxed Cell Volume: 3405.89605856 Current Relaxed Cell Volume: 3157.802763 Current Relaxation Volume: 248.093295563 Current Cell: [[15.06910718 0. 0. ] [ 3.66087052 14.61766432 0. ] [ 3.66081551 2.85719792 14.33571947]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:03 -143.096431 0.0019 FIRE: 1 22:20:03 -143.096432 0.0017 FIRE: 2 22:20:03 -143.096434 0.0014 FIRE: 3 22:20:03 -143.096435 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.338982 Iterations: 259 Function evaluations: 477 Current VFE: -1.33898179673 Energy of Supercell: -142.171948667 Unrelaxed Cell Volume: 3405.89605856 Current Relaxed Cell Volume: 3157.79676284 Current Relaxation Volume: 248.099295718 Current Cell: [[15.06910501 0. 0. ] [ 3.66091141 14.61765249 0. ] [ 3.66087471 2.85718378 14.3357059 ]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:08 -143.096435 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.338982 Iterations: 287 Function evaluations: 512 Step Time Energy fmax FIRE: 0 22:20:16 -143.096435 0.0010 FIRE: 1 22:20:16 -143.096435 0.0009 FIRE: 2 22:20:16 -143.096436 0.0008 FIRE: 3 22:20:16 -143.096436 0.0007 FIRE: 4 22:20:16 -143.096437 0.0005 FIRE: 5 22:20:16 -143.096437 0.0004 FIRE: 6 22:20:16 -143.096438 0.0003 FIRE: 7 22:20:16 -143.096438 0.0004 FIRE: 8 22:20:16 -143.096439 0.0004 FIRE: 9 22:20:16 -143.096439 0.0003 FIRE: 10 22:20:16 -143.096440 0.0003 FIRE: 11 22:20:16 -143.096440 0.0003 FIRE: 12 22:20:16 -143.096441 0.0003 FIRE: 13 22:20:16 -143.096442 0.0004 FIRE: 14 22:20:16 -143.096442 0.0005 FIRE: 15 22:20:16 -143.096443 0.0003 FIRE: 16 22:20:16 -143.096443 0.0002 FIRE: 17 22:20:16 -143.096443 0.0002 FIRE: 18 22:20:16 -143.096443 0.0001 FIRE: 19 22:20:16 -143.096443 0.0001 Optimization terminated successfully. Current function value: -1.338990 Iterations: 304 Function evaluations: 613 --------------- Calculation Completed. Number Of Atoms in Supercell: 343 Vacancy Formation Energy (relaxed): -1.33899011468 Vacancy Formation Energy (unrelaxed): -0.328507383885 Unrelaxed Cell Volume: 3405.89605856 Relaxed Cell Volume: 3157.79676284 Relaxation Volume: 248.099295718 Relaxed Cell Vector: [15.069103876210429, 3.6609948603920888, 14.61762652891107, 3.6609909776205694, 2.857176330633056, 14.335675012002714] Unrelaxed Cell Vector: [15.04563297328, 0.0, 15.04563297328, 0.0, 0.0, 15.04563297328] Relaxed Cell: [[15.06910388 0. 0. ] [ 3.66099486 14.61762653 0. ] [ 3.66099098 2.85717633 14.33567501]] Unrelaxed Cell: [[15.04563297 0. 0. ] [ 0. 15.04563297 0. ] [ 0. 0. 15.04563297]] Supercell Size: 8 Unrelaxed Cell: [[17.19500911 0. 0. ] [ 0. 17.19500911 0. ] [ 0. 0. 17.19500911]] Unrelaxed Cell Vector: [17.19500911232, 0.0, 17.19500911232, 0.0, 0.0, 17.19500911232] Unrelaxed Cell Energy: -212.221684307 Energy of Unrelaxed Cell With Vacancy: -212.221684307 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:27 -212.135696 0.0978 FIRE: 1 22:20:27 -212.137400 0.0950 FIRE: 2 22:20:27 -212.140606 0.0897 FIRE: 3 22:20:27 -212.144941 0.0819 FIRE: 4 22:20:27 -212.149912 0.0721 FIRE: 5 22:20:27 -212.154976 0.0605 FIRE: 6 22:20:27 -212.159624 0.0476 FIRE: 7 22:20:27 -212.163462 0.0341 FIRE: 8 22:20:27 -212.166524 0.0221 FIRE: 9 22:20:27 -212.168544 0.0265 FIRE: 10 22:20:27 -212.169649 0.0363 FIRE: 11 22:20:27 -212.170303 0.0397 FIRE: 12 22:20:27 -212.170462 0.0388 FIRE: 13 22:20:27 -212.170767 0.0370 FIRE: 14 22:20:27 -212.171196 0.0343 FIRE: 15 22:20:27 -212.171716 0.0309 FIRE: 16 22:20:27 -212.172291 0.0268 FIRE: 17 22:20:27 -212.172880 0.0223 FIRE: 18 22:20:27 -212.173445 0.0173 FIRE: 19 22:20:27 -212.174002 0.0117 FIRE: 20 22:20:27 -212.174502 0.0092 FIRE: 21 22:20:27 -212.174893 0.0095 FIRE: 22 22:20:27 -212.175156 0.0104 FIRE: 23 22:20:27 -212.175317 0.0121 FIRE: 24 22:20:27 -212.175444 0.0149 FIRE: 25 22:20:27 -212.175599 0.0162 FIRE: 26 22:20:27 -212.175808 0.0153 FIRE: 27 22:20:27 -212.176033 0.0122 FIRE: 28 22:20:27 -212.176195 0.0086 FIRE: 29 22:20:27 -212.176247 0.0107 FIRE: 30 22:20:27 -212.176275 0.0102 FIRE: 31 22:20:27 -212.176326 0.0092 FIRE: 32 22:20:27 -212.176394 0.0078 FIRE: 33 22:20:27 -212.176468 0.0061 FIRE: 34 22:20:27 -212.176538 0.0041 FIRE: 35 22:20:27 -212.176595 0.0043 FIRE: 36 22:20:27 -212.176637 0.0047 FIRE: 37 22:20:27 -212.176664 0.0048 FIRE: 38 22:20:27 -212.176680 0.0045 FIRE: 39 22:20:27 -212.176691 0.0054 FIRE: 40 22:20:27 -212.176706 0.0059 FIRE: 41 22:20:27 -212.176728 0.0055 FIRE: 42 22:20:27 -212.176752 0.0042 FIRE: 43 22:20:27 -212.176772 0.0040 FIRE: 44 22:20:27 -212.176786 0.0051 FIRE: 45 22:20:27 -212.176799 0.0044 FIRE: 46 22:20:27 -212.176802 0.0041 FIRE: 47 22:20:27 -212.176809 0.0035 FIRE: 48 22:20:27 -212.176816 0.0028 FIRE: 49 22:20:27 -212.176824 0.0018 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.370297 Iterations: 192 Function evaluations: 403 Current VFE: -0.370297084568 Energy of Supercell: -212.221684307 Unrelaxed Cell Volume: 5084.01977254 Current Relaxed Cell Volume: 5078.60931834 Current Relaxation Volume: 5.41045420523 Current Cell: [[1.71889072e+01 0.00000000e+00 0.00000000e+00] [4.71085567e-05 1.71889073e+01 0.00000000e+00] [1.21459688e-04 9.31470157e-05 1.71889072e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:35 -212.177486 0.0011 FIRE: 1 22:20:35 -212.177486 0.0010 FIRE: 2 22:20:35 -212.177487 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -0.807641005879 Energy of Supercell: -212.221684307 Unrelaxed Cell Volume: 5084.01977254 Current Relaxed Cell Volume: 4921.67799689 Current Relaxation Volume: 162.341775651 Current Cell: [[17.18717395 0. 0. ] [ 0.68968267 17.17350582 0. ] [ 4.12138082 -0.82110308 16.6743826 ]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:58 -212.614830 0.2706 FIRE: 1 22:20:58 -212.625774 0.2372 FIRE: 2 22:20:58 -212.642544 0.1729 FIRE: 3 22:20:58 -212.657232 0.0850 FIRE: 4 22:20:58 -212.662920 0.0757 FIRE: 5 22:20:58 -212.663162 0.0746 FIRE: 6 22:20:58 -212.663620 0.0725 FIRE: 7 22:20:58 -212.664246 0.0694 FIRE: 8 22:20:58 -212.664980 0.0653 FIRE: 9 22:20:58 -212.665763 0.0605 FIRE: 10 22:20:58 -212.666544 0.0549 FIRE: 11 22:20:58 -212.667293 0.0488 FIRE: 12 22:20:58 -212.668069 0.0416 FIRE: 13 22:20:58 -212.668870 0.0334 FIRE: 14 22:20:58 -212.669693 0.0341 FIRE: 15 22:20:58 -212.670507 0.0284 FIRE: 16 22:20:58 -212.671216 0.0192 FIRE: 17 22:20:58 -212.671669 0.0114 FIRE: 18 22:20:58 -212.671776 0.0268 FIRE: 19 22:20:58 -212.671791 0.0258 FIRE: 20 22:20:58 -212.671819 0.0240 FIRE: 21 22:20:58 -212.671858 0.0215 FIRE: 22 22:20:58 -212.671903 0.0184 FIRE: 23 22:20:58 -212.671951 0.0152 FIRE: 24 22:20:58 -212.671998 0.0121 FIRE: 25 22:20:58 -212.672042 0.0097 FIRE: 26 22:20:58 -212.672088 0.0096 FIRE: 27 22:20:58 -212.672135 0.0094 FIRE: 28 22:20:58 -212.672186 0.0093 FIRE: 29 22:20:58 -212.672242 0.0080 FIRE: 30 22:20:58 -212.672299 0.0074 FIRE: 31 22:20:58 -212.672351 0.0083 FIRE: 32 22:20:58 -212.672397 0.0090 FIRE: 33 22:20:58 -212.672443 0.0095 FIRE: 34 22:20:58 -212.672498 0.0096 FIRE: 35 22:20:58 -212.672560 0.0092 FIRE: 36 22:20:58 -212.672619 0.0080 FIRE: 37 22:20:58 -212.672674 0.0061 FIRE: 38 22:20:58 -212.672721 0.0037 FIRE: 39 22:20:58 -212.672750 0.0040 FIRE: 40 22:20:58 -212.672753 0.0060 FIRE: 41 22:20:58 -212.672759 0.0049 FIRE: 42 22:20:58 -212.672769 0.0041 FIRE: 43 22:20:58 -212.672777 0.0033 FIRE: 44 22:20:58 -212.672783 0.0028 FIRE: 45 22:20:58 -212.672788 0.0025 FIRE: 46 22:20:58 -212.672792 0.0024 FIRE: 47 22:20:58 -212.672795 0.0026 FIRE: 48 22:20:58 -212.672798 0.0021 FIRE: 49 22:20:58 -212.672799 0.0023 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -1.73563249391 Energy of Supercell: -212.221684307 Unrelaxed Cell Volume: 5084.01977254 Current Relaxed Cell Volume: 4718.70050592 Current Relaxation Volume: 365.319266626 Current Cell: [[17.22684189 0. 0. ] [-4.184343 16.7137365 0. ] [ 4.19154898 -3.25645928 16.38865055]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:18 -213.542765 0.3392 FIRE: 1 22:21:18 -213.561579 0.3127 FIRE: 2 22:21:18 -213.588706 0.2684 FIRE: 3 22:21:18 -213.609545 0.2004 FIRE: 4 22:21:18 -213.616005 0.1115 FIRE: 5 22:21:18 -213.616772 0.1103 FIRE: 6 22:21:18 -213.618206 0.1082 FIRE: 7 22:21:18 -213.620118 0.1057 FIRE: 8 22:21:18 -213.622252 0.0998 FIRE: 9 22:21:18 -213.624308 0.0939 FIRE: 10 22:21:18 -213.626042 0.0867 FIRE: 11 22:21:18 -213.627371 0.0783 FIRE: 12 22:21:18 -213.628517 0.0676 FIRE: 13 22:21:18 -213.629605 0.0556 FIRE: 14 22:21:18 -213.630751 0.0601 FIRE: 15 22:21:18 -213.631970 0.0549 FIRE: 16 22:21:18 -213.633032 0.0309 FIRE: 17 22:21:18 -213.633474 0.0344 FIRE: 18 22:21:18 -213.633511 0.0337 FIRE: 19 22:21:18 -213.633581 0.0325 FIRE: 20 22:21:18 -213.633678 0.0307 FIRE: 21 22:21:18 -213.633793 0.0284 FIRE: 22 22:21:18 -213.633917 0.0256 FIRE: 23 22:21:18 -213.634041 0.0225 FIRE: 24 22:21:18 -213.634160 0.0193 FIRE: 25 22:21:18 -213.634282 0.0156 FIRE: 26 22:21:18 -213.634404 0.0143 FIRE: 27 22:21:18 -213.634527 0.0133 FIRE: 28 22:21:18 -213.634647 0.0117 FIRE: 29 22:21:18 -213.634760 0.0106 FIRE: 30 22:21:18 -213.634861 0.0146 FIRE: 31 22:21:18 -213.634953 0.0180 FIRE: 32 22:21:18 -213.635047 0.0199 FIRE: 33 22:21:18 -213.635158 0.0196 FIRE: 34 22:21:18 -213.635281 0.0165 FIRE: 35 22:21:18 -213.635406 0.0101 FIRE: 36 22:21:18 -213.635512 0.0084 FIRE: 37 22:21:18 -213.635573 0.0087 FIRE: 38 22:21:18 -213.635592 0.0155 FIRE: 39 22:21:18 -213.635607 0.0147 FIRE: 40 22:21:18 -213.635632 0.0131 FIRE: 41 22:21:18 -213.635659 0.0108 FIRE: 42 22:21:18 -213.635685 0.0081 FIRE: 43 22:21:18 -213.635708 0.0051 FIRE: 44 22:21:19 -213.635728 0.0032 FIRE: 45 22:21:19 -213.635746 0.0034 FIRE: 46 22:21:19 -213.635764 0.0041 FIRE: 47 22:21:19 -213.635781 0.0049 FIRE: 48 22:21:19 -213.635800 0.0053 FIRE: 49 22:21:19 -213.635823 0.0052 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.832401 Iterations: 347 Function evaluations: 622 Current VFE: -1.8324013759 Energy of Supercell: -212.221684307 Unrelaxed Cell Volume: 5084.01977254 Current Relaxed Cell Volume: 4715.96303777 Current Relaxation Volume: 368.056734776 Current Cell: [[17.2255301 0. 0. ] [-4.18866883 16.70845936 0. ] [ 4.19119906 -3.26578307 16.38556383]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:37 -213.639590 0.0141 FIRE: 1 22:21:37 -213.639779 0.0127 FIRE: 2 22:21:37 -213.640071 0.0106 FIRE: 3 22:21:37 -213.640349 0.0085 FIRE: 4 22:21:37 -213.640541 0.0077 FIRE: 5 22:21:37 -213.640662 0.0124 FIRE: 6 22:21:37 -213.640754 0.0134 FIRE: 7 22:21:37 -213.640832 0.0095 FIRE: 8 22:21:37 -213.640893 0.0120 FIRE: 9 22:21:37 -213.640911 0.0113 FIRE: 10 22:21:37 -213.640943 0.0098 FIRE: 11 22:21:37 -213.640981 0.0078 FIRE: 12 22:21:37 -213.641020 0.0062 FIRE: 13 22:21:37 -213.641052 0.0049 FIRE: 14 22:21:38 -213.641075 0.0034 FIRE: 15 22:21:38 -213.641088 0.0027 FIRE: 16 22:21:38 -213.641096 0.0030 FIRE: 17 22:21:38 -213.641100 0.0040 FIRE: 18 22:21:38 -213.641101 0.0040 FIRE: 19 22:21:38 -213.641103 0.0039 FIRE: 20 22:21:38 -213.641106 0.0036 FIRE: 21 22:21:38 -213.641109 0.0034 FIRE: 22 22:21:38 -213.641113 0.0030 FIRE: 23 22:21:38 -213.641117 0.0026 FIRE: 24 22:21:38 -213.641121 0.0023 FIRE: 25 22:21:38 -213.641125 0.0022 FIRE: 26 22:21:38 -213.641129 0.0020 FIRE: 27 22:21:38 -213.641133 0.0019 FIRE: 28 22:21:38 -213.641137 0.0017 FIRE: 29 22:21:38 -213.641142 0.0014 FIRE: 30 22:21:38 -213.641146 0.0015 FIRE: 31 22:21:38 -213.641151 0.0017 FIRE: 32 22:21:38 -213.641157 0.0020 FIRE: 33 22:21:38 -213.641165 0.0023 FIRE: 34 22:21:38 -213.641173 0.0021 FIRE: 35 22:21:38 -213.641181 0.0012 FIRE: 36 22:21:38 -213.641188 0.0011 FIRE: 37 22:21:38 -213.641192 0.0014 FIRE: 38 22:21:38 -213.641196 0.0014 FIRE: 39 22:21:38 -213.641199 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.834312 Iterations: 249 Function evaluations: 484 Current VFE: -1.83431170532 Energy of Supercell: -212.221684307 Unrelaxed Cell Volume: 5084.01977254 Current Relaxed Cell Volume: 4715.55768202 Current Relaxation Volume: 368.46209052 Current Cell: [[17.22546835 0. 0. ] [-4.19096174 16.70785647 0. ] [ 4.19129848 -3.26924013 16.38480537]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:51 -213.641501 0.0040 FIRE: 1 22:21:51 -213.641505 0.0036 FIRE: 2 22:21:51 -213.641511 0.0030 FIRE: 3 22:21:51 -213.641517 0.0021 FIRE: 4 22:21:51 -213.641520 0.0015 FIRE: 5 22:21:51 -213.641523 0.0021 FIRE: 6 22:21:51 -213.641525 0.0024 FIRE: 7 22:21:51 -213.641527 0.0020 FIRE: 8 22:21:51 -213.641529 0.0022 FIRE: 9 22:21:51 -213.641531 0.0018 FIRE: 10 22:21:51 -213.641533 0.0020 FIRE: 11 22:21:51 -213.641534 0.0013 FIRE: 12 22:21:51 -213.641534 0.0012 FIRE: 13 22:21:51 -213.641535 0.0010 FIRE: 14 22:21:51 -213.641536 0.0009 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.834350 Iterations: 274 Function evaluations: 519 Current VFE: -1.83434996026 Energy of Supercell: -212.221684307 Unrelaxed Cell Volume: 5084.01977254 Current Relaxed Cell Volume: 4715.51544624 Current Relaxation Volume: 368.504326307 Current Cell: [[17.22546002 0. 0. ] [-4.1911827 16.70779274 0. ] [ 4.19127711 -3.26960659 16.38472904]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:03 -213.641539 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.834350 Iterations: 274 Function evaluations: 498 Step Time Energy fmax FIRE: 0 22:22:14 -213.641539 0.0009 FIRE: 1 22:22:14 -213.641539 0.0009 FIRE: 2 22:22:14 -213.641540 0.0008 FIRE: 3 22:22:14 -213.641540 0.0007 FIRE: 4 22:22:14 -213.641540 0.0006 FIRE: 5 22:22:14 -213.641541 0.0006 FIRE: 6 22:22:14 -213.641541 0.0007 FIRE: 7 22:22:14 -213.641541 0.0006 FIRE: 8 22:22:14 -213.641542 0.0005 FIRE: 9 22:22:14 -213.641542 0.0005 FIRE: 10 22:22:14 -213.641543 0.0005 FIRE: 11 22:22:14 -213.641543 0.0004 FIRE: 12 22:22:14 -213.641543 0.0003 FIRE: 13 22:22:14 -213.641544 0.0003 FIRE: 14 22:22:14 -213.641544 0.0004 FIRE: 15 22:22:14 -213.641544 0.0003 FIRE: 16 22:22:14 -213.641544 0.0003 FIRE: 17 22:22:14 -213.641544 0.0002 FIRE: 18 22:22:14 -213.641544 0.0001 FIRE: 19 22:22:14 -213.641544 0.0001 Optimization terminated successfully. Current function value: -1.834355 Iterations: 290 Function evaluations: 593 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): -1.83435533911 Vacancy Formation Energy (unrelaxed): -0.328507383885 Unrelaxed Cell Volume: 5084.01977254 Relaxed Cell Volume: 4715.51544624 Relaxation Volume: 368.504326307 Relaxed Cell Vector: [17.22546204657999, -4.19119523860137, 16.70779394278961, 4.191201609704736, -3.269677983284496, 16.38473542301074] Unrelaxed Cell Vector: [17.19500911232, 0.0, 17.19500911232, 0.0, 0.0, 17.19500911232] Relaxed Cell: [[17.22546205 0. 0. ] [-4.19119524 16.70779394 0. ] [ 4.19120161 -3.26967798 16.38473542]] Unrelaxed Cell: [[17.19500911 0. 0. ] [ 0. 17.19500911 0. ] [ 0. 0. 17.19500911]] [Calculation Results Summary] Sizes: [6, 7, 8] Unrelaxed Formation Energy By Size: [-0.3285073838847694, -0.3285073838847552, -0.3285073838847836] Formation Energy By Size: [-0.9669692806427861, -1.3389901146843215, -1.834355339109635] Relaxation Volume By Size: [157.63445598724024, 248.0992957181943, 368.5043263067828] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.32850738 -0.32850738] Fitting Results: (array([-3.28507384e-01, -8.28930206e-12]), 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: [-0.96696928 -1.33899011] Fitting Results: (array([ -1.97171846, 217.02582325]), 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: [157.63445599 248.09929572] Fitting Results: (array([ 401.96075542, -52774.48067706]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with data beginning 1 Fit with Size: [7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-0.32850738 -0.32850738] Fitting Results: (array([-3.28507384e-01, 2.96127836e-11]), array([], dtype=float64), 2, array([1.41421775e+00, 6.80465857e-04])) Fit with Size: [7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-1.33899011 -1.83435534] Fitting Results: (array([ -2.83974156, 514.75774706]), array([], dtype=float64), 2, array([1.41421775e+00, 6.80465857e-04])) Fit with Size: [7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00291545] [1. 0.00195312]] Data for Fitting: [248.09929572 368.50432631] Fitting Results: (array([ 612.8766665, -125118.6381766]), array([], dtype=float64), 2, array([1.41421775e+00, 6.80465857e-04])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [6 7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-0.32850738 -0.32850738 -0.32850738] Fitting Results: (array([-3.28507384e-01, 3.72015610e-12]), array([3.5302183e-28]), 2, array([1.73205949, 0.00191729])) Fit with Size: [6 7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-0.96696928 -1.33899011 -1.83435534] Fitting Results: (array([ -2.3665379 , 311.56397314]), array([0.02187282]), 2, array([1.73205949, 0.00191729])) Fit with Size: [6 7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545] [1. 0.00195312]] Data for Fitting: [157.63445599 248.09929572 368.50432631] Fitting Results: (array([ 497.89564591, -75745.75872382]), array([1291.40063767]), 2, array([1.73205949, 0.00191729])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [6 7 8] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04] [1.00000000e+00 1.95312500e-03 2.44140625e-04]] Data for Fitting: [-0.32850738 -0.32850738 -0.32850738] Fitting Results: (array([-3.28507384e-01, 2.70942711e-10, -1.34789890e-09]), array([], dtype=float64), 3, array([1.73205969e+00, 1.95461042e-03, 1.36732527e-05])) Fit with Size: [6 7 8] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04] [1.00000000e+00 1.95312500e-03 2.44140625e-04]] Data for Fitting: [-0.96696928 -1.33899011 -1.83435534] Fitting Results: (array([-3.96081547e+00, 2.41497801e+03, -1.06098434e+04]), array([], dtype=float64), 3, array([1.73205969e+00, 1.95461042e-03, 1.36732527e-05])) Fit with Size: [6 7 8] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04] [1.00000000e+00 1.95312500e-03 2.44140625e-04]] Data for Fitting: [157.63445599 248.09929572 368.50432631] Fitting Results: (array([ 8.85279928e+02, -5.86842166e+05, 2.57802447e+06]), array([], dtype=float64), 3, array([1.73205969e+00, 1.95461042e-03, 1.36732527e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [6 7 8] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05] [1.00000000e+00 1.95312500e-03 3.05175781e-05]] Data for Fitting: [-0.32850738 -0.32850738 -0.32850738] Fitting Results: (array([-3.28507384e-01, 1.41257875e-10, -3.70977227e-09]), array([], dtype=float64), 3, array([1.73205949e+00, 1.91861088e-03, 5.06122053e-06])) Fit with Size: [6 7 8] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05] [1.00000000e+00 1.95312500e-03 3.05175781e-05]] Data for Fitting: [-0.96696928 -1.33899011 -1.83435534] Fitting Results: (array([-3.66621216e+00, 1.39417756e+03, -2.92010796e+04]), array([], dtype=float64), 3, array([1.73205949e+00, 1.91861088e-03, 5.06122053e-06])) Fit with Size: [6 7 8] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05] [1.00000000e+00 1.95312500e-03 3.05175781e-05]] Data for Fitting: [157.63445599 248.09929572 368.50432631] Fitting Results: (array([ 8.13695975e+02, -3.38803771e+05, 7.09540137e+06]), array([], dtype=float64), 3, array([1.73205949e+00, 1.91861088e-03, 5.06122053e-06])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [6 7 8] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06] [1.00000000e+00 1.95312500e-03 3.81469727e-06]] Data for Fitting: [-0.32850738 -0.32850738 -0.32850738] Fitting Results: (array([-3.28507384e-01, 9.83374247e-11, -1.41320689e-08]), array([], dtype=float64), 3, array([1.73205949e+00, 1.91733662e-03, 1.32949069e-06])) Fit with Size: [6 7 8] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06] [1.00000000e+00 1.95312500e-03 3.81469727e-06]] Data for Fitting: [-0.96696928 -1.33899011 -1.83435534] Fitting Results: (array([-3.47316383e+00, 1.05633378e+03, -1.11239084e+05]), array([], dtype=float64), 3, array([1.73205949e+00, 1.91733662e-03, 1.32949069e-06])) Fit with Size: [6 7 8] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06] [1.00000000e+00 1.95312500e-03 3.81469727e-06]] Data for Fitting: [157.63445599 248.09929572 368.50432631] Fitting Results: (array([ 7.66788277e+02, -2.56713065e+05, 2.70293414e+07]), array([], dtype=float64), 3, array([1.73205949e+00, 1.91733662e-03, 1.32949069e-06])) [Fitting Results Summary] Sizes: [6, 7, 8] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([-0.32850738388473105, -0.3285073838848414]) list([-0.32850738388478123]) list([-0.3285073838849836]) list([-0.32850738388494627]) list([-0.32850738388492184])] Formation Energy Fits By Size: [list([-1.9717184623455157, -2.839741563830833]) list([-2.3665378989765435]) list([-3.9608154677814773]) list([-3.666212162761195]) list([-3.473163827075398])] Relaxation Volume Fits By Size: [list([401.96075541808466, 612.8766664954566]) list([497.89564591304276]) list([885.2799279204236]) list([813.6959753983853]) list([766.7882772812875])] [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" -0.3285073838848414 "source-unit" "eV" "source-std-uncert-value" 5.3788469642768194e-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" [ "sc" ] } "host-a" { "source-value" 2.14937613904 "source-unit" "angstrom" } "host-b" { "source-value" 2.14937613904 "source-unit" "angstrom" } "host-c" { "source-value" 2.14937613904 "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" "Pm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "O" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.4144954771619816 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "sc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.14937613904 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.14937613904 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.14937613904 "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" "Pm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "O" ] } } { "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" -2.839741563830833 "source-unit" "eV" "source-std-uncert-value" 1.1210739039635478 } "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" [ "sc" ] } "host-a" { "source-value" 2.14937613904 "source-unit" "angstrom" } "host-b" { "source-value" 2.14937613904 "source-unit" "angstrom" } "host-c" { "source-value" 2.14937613904 "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" "Pm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "O" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.4144954771619816 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "sc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.14937613904 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.14937613904 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.14937613904 "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" "Pm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "O" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 612.8766664954566 "source-unit" "angstrom^3" "source-std-uncert-value" 272.4032614386656 } "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" [ "sc" ] } "host-a" { "source-value" 2.14937613904 "source-unit" "angstrom" } "host-b" { "source-value" 2.14937613904 "source-unit" "angstrom" } "host-c" { "source-value" 2.14937613904 "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" "Pm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "O" ] } } ]