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: Zr hcp EAM_Dynamo_Mendelev_Kramer_CuZr__MO_600021860456_003 [3.18830765542, 5.28461356756] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.94153828 0. 0. ] [-7.97076914 13.80577712 0. ] [ 0. 0. 26.42306784]] Unrelaxed Cell Vector: [15.941538277100001, -7.970769138550001, 13.80577712337061, 0.0, 0.0, 26.4230678378] Unrelaxed Cell Energy: -1616.47917882 Energy of Unrelaxed Cell With Vacancy: -1616.47917882 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:34 -1607.708271 0.1688 FIRE: 1 22:32:34 -1607.712071 0.1602 FIRE: 2 22:32:34 -1607.718909 0.1433 FIRE: 3 22:32:34 -1607.727433 0.1193 FIRE: 4 22:32:34 -1607.736015 0.0896 FIRE: 5 22:32:34 -1607.743115 0.0563 FIRE: 6 22:32:34 -1607.747662 0.0274 FIRE: 7 22:32:34 -1607.749379 0.0241 FIRE: 8 22:32:34 -1607.748762 0.0410 FIRE: 9 22:32:34 -1607.748869 0.0401 FIRE: 10 22:32:34 -1607.749073 0.0385 FIRE: 11 22:32:34 -1607.749359 0.0361 FIRE: 12 22:32:34 -1607.749702 0.0329 FIRE: 13 22:32:34 -1607.750073 0.0291 FIRE: 14 22:32:34 -1607.750443 0.0248 FIRE: 15 22:32:34 -1607.750782 0.0199 FIRE: 16 22:32:34 -1607.751092 0.0142 FIRE: 17 22:32:34 -1607.751324 0.0076 FIRE: 18 22:32:34 -1607.751433 0.0048 FIRE: 19 22:32:34 -1607.751406 0.0085 FIRE: 20 22:32:34 -1607.751410 0.0084 FIRE: 21 22:32:34 -1607.751417 0.0082 FIRE: 22 22:32:34 -1607.751427 0.0079 FIRE: 23 22:32:34 -1607.751440 0.0075 FIRE: 24 22:32:34 -1607.751455 0.0070 FIRE: 25 22:32:34 -1607.751472 0.0064 FIRE: 26 22:32:34 -1607.751489 0.0057 FIRE: 27 22:32:34 -1607.751508 0.0049 FIRE: 28 22:32:34 -1607.751527 0.0040 FIRE: 29 22:32:34 -1607.751545 0.0029 FIRE: 30 22:32:34 -1607.751561 0.0024 FIRE: 31 22:32:34 -1607.751571 0.0022 FIRE: 32 22:32:34 -1607.751577 0.0019 FIRE: 33 22:32:34 -1607.751578 0.0027 FIRE: 34 22:32:34 -1607.751578 0.0026 FIRE: 35 22:32:34 -1607.751579 0.0026 FIRE: 36 22:32:34 -1607.751581 0.0025 FIRE: 37 22:32:34 -1607.751582 0.0024 FIRE: 38 22:32:34 -1607.751584 0.0022 FIRE: 39 22:32:34 -1607.751587 0.0021 FIRE: 40 22:32:34 -1607.751589 0.0019 FIRE: 41 22:32:34 -1607.751592 0.0016 FIRE: 42 22:32:34 -1607.751595 0.0014 FIRE: 43 22:32:34 -1607.751598 0.0013 FIRE: 44 22:32:34 -1607.751601 0.0012 FIRE: 45 22:32:34 -1607.751604 0.0011 FIRE: 46 22:32:34 -1607.751606 0.0010 FIRE: 47 22:32:34 -1607.751608 0.0010 FIRE: 48 22:32:34 -1607.751609 0.0013 FIRE: 49 22:32:34 -1607.751611 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.437840 Iterations: 202 Function evaluations: 432 Current VFE: 1.43784033274 Energy of Supercell: -1616.47917882 Unrelaxed Cell Volume: 5815.32945824 Current Relaxed Cell Volume: 5853.55136623 Current Relaxation Volume: -38.2219079904 Current Cell: [[ 1.61002842e+01 0.00000000e+00 0.00000000e+00] [-8.05014199e+00 1.39432551e+01 0.00000000e+00] [ 8.25064796e-05 -5.12864373e-05 2.60748440e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:47 -1608.575422 0.0370 FIRE: 1 22:32:47 -1608.575548 0.0354 FIRE: 2 22:32:47 -1608.575780 0.0323 FIRE: 3 22:32:47 -1608.576081 0.0279 FIRE: 4 22:32:47 -1608.576403 0.0223 FIRE: 5 22:32:47 -1608.576702 0.0160 FIRE: 6 22:32:47 -1608.576941 0.0101 FIRE: 7 22:32:47 -1608.577101 0.0089 FIRE: 8 22:32:47 -1608.577189 0.0091 FIRE: 9 22:32:47 -1608.577207 0.0116 FIRE: 10 22:32:48 -1608.577212 0.0115 FIRE: 11 22:32:48 -1608.577221 0.0111 FIRE: 12 22:32:48 -1608.577233 0.0106 FIRE: 13 22:32:48 -1608.577249 0.0100 FIRE: 14 22:32:48 -1608.577266 0.0092 FIRE: 15 22:32:48 -1608.577283 0.0083 FIRE: 16 22:32:48 -1608.577300 0.0072 FIRE: 17 22:32:48 -1608.577316 0.0060 FIRE: 18 22:32:48 -1608.577330 0.0044 FIRE: 19 22:32:48 -1608.577340 0.0027 FIRE: 20 22:32:48 -1608.577345 0.0019 FIRE: 21 22:32:48 -1608.577346 0.0031 FIRE: 22 22:32:48 -1608.577346 0.0030 FIRE: 23 22:32:48 -1608.577347 0.0030 FIRE: 24 22:32:48 -1608.577348 0.0028 FIRE: 25 22:32:48 -1608.577349 0.0027 FIRE: 26 22:32:48 -1608.577350 0.0025 FIRE: 27 22:32:48 -1608.577352 0.0023 FIRE: 28 22:32:48 -1608.577353 0.0021 FIRE: 29 22:32:48 -1608.577355 0.0018 FIRE: 30 22:32:48 -1608.577357 0.0014 FIRE: 31 22:32:48 -1608.577358 0.0010 FIRE: 32 22:32:48 -1608.577359 0.0007 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.435898 Iterations: 203 Function evaluations: 417 Current VFE: 1.43589800013 Energy of Supercell: -1616.47917882 Unrelaxed Cell Volume: 5815.32945824 Current Relaxed Cell Volume: 5853.61258284 Current Relaxation Volume: -38.2831246043 Current Cell: [[ 1.61006492e+01 0.00000000e+00 0.00000000e+00] [-8.05032489e+00 1.39435723e+01 0.00000000e+00] [ 8.25273383e-05 -5.24416516e-05 2.60739324e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:00 -1608.577364 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.435898 Iterations: 245 Function evaluations: 490 Step Time Energy fmax FIRE: 0 22:33:14 -1608.577364 0.0008 FIRE: 1 22:33:14 -1608.577364 0.0007 FIRE: 2 22:33:14 -1608.577365 0.0007 FIRE: 3 22:33:14 -1608.577365 0.0007 FIRE: 4 22:33:14 -1608.577366 0.0006 FIRE: 5 22:33:14 -1608.577366 0.0005 FIRE: 6 22:33:14 -1608.577367 0.0005 FIRE: 7 22:33:14 -1608.577368 0.0005 FIRE: 8 22:33:14 -1608.577368 0.0005 FIRE: 9 22:33:14 -1608.577369 0.0005 FIRE: 10 22:33:14 -1608.577370 0.0004 FIRE: 11 22:33:14 -1608.577370 0.0002 FIRE: 12 22:33:14 -1608.577370 0.0001 FIRE: 13 22:33:14 -1608.577370 0.0001 FIRE: 14 22:33:14 -1608.577370 0.0001 FIRE: 15 22:33:14 -1608.577370 0.0001 FIRE: 16 22:33:14 -1608.577370 0.0001 FIRE: 17 22:33:14 -1608.577370 0.0001 FIRE: 18 22:33:14 -1608.577370 0.0001 FIRE: 19 22:33:14 -1608.577370 0.0001 Optimization terminated successfully. Current function value: 1.435892 Iterations: 303 Function evaluations: 629 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.43589218108 Vacancy Formation Energy (unrelaxed): 2.30499093398 Unrelaxed Cell Volume: 5815.32945824 Relaxed Cell Volume: 5853.61258284 Relaxation Volume: -38.2831246043 Relaxed Cell Vector: [16.10066205640547, -8.050330073894436, 13.943581582013017, 1.7018335538146793e-05, -6.929964312387356e-05, 26.073884244945155] Unrelaxed Cell Vector: [15.941538277100001, -7.970769138550001, 13.80577712337061, 0.0, 0.0, 26.4230678378] Relaxed Cell: [[ 1.61006621e+01 0.00000000e+00 0.00000000e+00] [-8.05033007e+00 1.39435816e+01 0.00000000e+00] [ 1.70183355e-05 -6.92996431e-05 2.60738842e+01]] Unrelaxed Cell: [[15.94153828 0. 0. ] [-7.97076914 13.80577712 0. ] [ 0. 0. 26.42306784]] Supercell Size: 6 Unrelaxed Cell: [[19.12984593 0. 0. ] [-9.56492297 16.56693255 0. ] [ 0. 0. 31.70768141]] Unrelaxed Cell Vector: [19.12984593252, -9.56492296626, 16.566932548044733, 0.0, 0.0, 31.70768140536] Unrelaxed Cell Energy: -2793.27602099 Energy of Unrelaxed Cell With Vacancy: -2793.27602099 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:32 -2784.505113 0.1688 FIRE: 1 22:33:32 -2784.508913 0.1602 FIRE: 2 22:33:32 -2784.515752 0.1433 FIRE: 3 22:33:32 -2784.524279 0.1193 FIRE: 4 22:33:32 -2784.532867 0.0897 FIRE: 5 22:33:32 -2784.539985 0.0563 FIRE: 6 22:33:32 -2784.544577 0.0275 FIRE: 7 22:33:32 -2784.546409 0.0241 FIRE: 8 22:33:32 -2784.546039 0.0405 FIRE: 9 22:33:32 -2784.546157 0.0396 FIRE: 10 22:33:32 -2784.546383 0.0379 FIRE: 11 22:33:32 -2784.546700 0.0355 FIRE: 12 22:33:32 -2784.547081 0.0322 FIRE: 13 22:33:32 -2784.547496 0.0284 FIRE: 14 22:33:32 -2784.547911 0.0239 FIRE: 15 22:33:32 -2784.548296 0.0190 FIRE: 16 22:33:32 -2784.548650 0.0132 FIRE: 17 22:33:32 -2784.548923 0.0068 FIRE: 18 22:33:32 -2784.549060 0.0045 FIRE: 19 22:33:32 -2784.549042 0.0100 FIRE: 20 22:33:32 -2784.549046 0.0099 FIRE: 21 22:33:32 -2784.549053 0.0096 FIRE: 22 22:33:33 -2784.549064 0.0093 FIRE: 23 22:33:33 -2784.549078 0.0089 FIRE: 24 22:33:33 -2784.549094 0.0084 FIRE: 25 22:33:33 -2784.549111 0.0078 FIRE: 26 22:33:33 -2784.549130 0.0071 FIRE: 27 22:33:33 -2784.549151 0.0063 FIRE: 28 22:33:33 -2784.549172 0.0053 FIRE: 29 22:33:33 -2784.549194 0.0042 FIRE: 30 22:33:33 -2784.549214 0.0030 FIRE: 31 22:33:33 -2784.549229 0.0019 FIRE: 32 22:33:33 -2784.549240 0.0018 FIRE: 33 22:33:33 -2784.549247 0.0022 FIRE: 34 22:33:33 -2784.549252 0.0030 FIRE: 35 22:33:33 -2784.549259 0.0035 FIRE: 36 22:33:33 -2784.549270 0.0036 FIRE: 37 22:33:33 -2784.549284 0.0031 FIRE: 38 22:33:33 -2784.549297 0.0023 FIRE: 39 22:33:33 -2784.549302 0.0014 FIRE: 40 22:33:33 -2784.549302 0.0014 FIRE: 41 22:33:33 -2784.549303 0.0013 FIRE: 42 22:33:33 -2784.549303 0.0012 FIRE: 43 22:33:33 -2784.549305 0.0010 FIRE: 44 22:33:33 -2784.549306 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.828006 Iterations: 225 Function evaluations: 452 Current VFE: 0.828005603315 Energy of Supercell: -2793.27602099 Unrelaxed Cell Volume: 10048.8893038 Current Relaxed Cell Volume: 10115.7394993 Current Relaxation Volume: -66.8501954532 Current Cell: [[ 1.93209120e+01 0.00000000e+00 0.00000000e+00] [-9.66045644e+00 1.67324010e+01 0.00000000e+00] [ 8.32998703e-05 -5.34999027e-05 3.12904458e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:54 -2785.982099 0.0389 FIRE: 1 22:33:54 -2785.982231 0.0372 FIRE: 2 22:33:54 -2785.982473 0.0339 FIRE: 3 22:33:55 -2785.982788 0.0292 FIRE: 4 22:33:55 -2785.983126 0.0234 FIRE: 5 22:33:55 -2785.983442 0.0168 FIRE: 6 22:33:55 -2785.983699 0.0103 FIRE: 7 22:33:55 -2785.983880 0.0092 FIRE: 8 22:33:55 -2785.983992 0.0092 FIRE: 9 22:33:55 -2785.984039 0.0118 FIRE: 10 22:33:55 -2785.984044 0.0117 FIRE: 11 22:33:55 -2785.984054 0.0113 FIRE: 12 22:33:55 -2785.984068 0.0108 FIRE: 13 22:33:55 -2785.984085 0.0102 FIRE: 14 22:33:55 -2785.984104 0.0094 FIRE: 15 22:33:55 -2785.984123 0.0085 FIRE: 16 22:33:55 -2785.984142 0.0074 FIRE: 17 22:33:55 -2785.984160 0.0062 FIRE: 18 22:33:55 -2785.984176 0.0047 FIRE: 19 22:33:55 -2785.984188 0.0029 FIRE: 20 22:33:55 -2785.984196 0.0026 FIRE: 21 22:33:55 -2785.984199 0.0038 FIRE: 22 22:33:55 -2785.984202 0.0044 FIRE: 23 22:33:55 -2785.984202 0.0044 FIRE: 24 22:33:55 -2785.984204 0.0042 FIRE: 25 22:33:55 -2785.984206 0.0040 FIRE: 26 22:33:55 -2785.984208 0.0038 FIRE: 27 22:33:55 -2785.984210 0.0035 FIRE: 28 22:33:55 -2785.984213 0.0031 FIRE: 29 22:33:55 -2785.984216 0.0027 FIRE: 30 22:33:55 -2785.984219 0.0022 FIRE: 31 22:33:55 -2785.984221 0.0016 FIRE: 32 22:33:55 -2785.984224 0.0009 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.825878 Iterations: 177 Function evaluations: 394 Current VFE: 0.825877514247 Energy of Supercell: -2793.27602099 Unrelaxed Cell Volume: 10048.8893038 Current Relaxed Cell Volume: 10115.8217854 Current Relaxation Volume: -66.9324815283 Current Cell: [[ 1.93211880e+01 0.00000000e+00 0.00000000e+00] [-9.66059405e+00 1.67326391e+01 0.00000000e+00] [ 8.34076236e-05 -5.47780517e-05 3.12898080e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:34:14 -2785.984227 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.825877 Iterations: 246 Function evaluations: 480 Step Time Energy fmax FIRE: 0 22:34:31 -2785.984227 0.0010 FIRE: 1 22:34:31 -2785.984227 0.0010 FIRE: 2 22:34:31 -2785.984228 0.0009 FIRE: 3 22:34:31 -2785.984228 0.0008 FIRE: 4 22:34:31 -2785.984229 0.0007 FIRE: 5 22:34:31 -2785.984230 0.0006 FIRE: 6 22:34:31 -2785.984231 0.0005 FIRE: 7 22:34:31 -2785.984232 0.0006 FIRE: 8 22:34:31 -2785.984234 0.0006 FIRE: 9 22:34:31 -2785.984235 0.0007 FIRE: 10 22:34:31 -2785.984236 0.0006 FIRE: 11 22:34:31 -2785.984237 0.0005 FIRE: 12 22:34:31 -2785.984237 0.0002 FIRE: 13 22:34:31 -2785.984237 0.0001 FIRE: 14 22:34:31 -2785.984237 0.0001 FIRE: 15 22:34:31 -2785.984237 0.0001 FIRE: 16 22:34:31 -2785.984237 0.0001 FIRE: 17 22:34:31 -2785.984237 0.0001 FIRE: 18 22:34:31 -2785.984237 0.0001 FIRE: 19 22:34:31 -2785.984237 0.0001 Optimization terminated successfully. Current function value: 0.825867 Iterations: 335 Function evaluations: 662 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.825867050281 Vacancy Formation Energy (unrelaxed): 2.304990934 Unrelaxed Cell Volume: 10048.8893038 Relaxed Cell Volume: 10115.8217854 Relaxation Volume: -66.9324815283 Relaxed Cell Vector: [19.32119762163282, -9.660597972301296, 16.732650291597437, 1.038049534452457e-05, -6.588301662807563e-05, 31.289767442885783] Unrelaxed Cell Vector: [19.12984593252, -9.56492296626, 16.566932548044733, 0.0, 0.0, 31.70768140536] Relaxed Cell: [[ 1.93211976e+01 0.00000000e+00 0.00000000e+00] [-9.66059797e+00 1.67326503e+01 0.00000000e+00] [ 1.03804953e-05 -6.58830166e-05 3.12897674e+01]] Unrelaxed Cell: [[19.12984593 0. 0. ] [-9.56492297 16.56693255 0. ] [ 0. 0. 31.70768141]] Supercell Size: 7 Unrelaxed Cell: [[ 22.31815359 0. 0. ] [-11.15907679 19.32808797 0. ] [ 0. 0. 36.99229497]] Unrelaxed Cell Vector: [22.31815358794, -11.15907679397, 19.328087972718855, 0.0, 0.0, 36.99229497292] Unrelaxed Cell Energy: -4435.61886668 Energy of Unrelaxed Cell With Vacancy: -4435.61886668 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:34:53 -4426.847959 0.1688 FIRE: 1 22:34:53 -4426.851759 0.1602 FIRE: 2 22:34:53 -4426.858597 0.1433 FIRE: 3 22:34:53 -4426.867125 0.1193 FIRE: 4 22:34:53 -4426.875713 0.0897 FIRE: 5 22:34:53 -4426.882832 0.0563 FIRE: 6 22:34:53 -4426.887426 0.0275 FIRE: 7 22:34:53 -4426.889267 0.0242 FIRE: 8 22:34:53 -4426.888932 0.0405 FIRE: 9 22:34:53 -4426.889053 0.0396 FIRE: 10 22:34:53 -4426.889287 0.0379 FIRE: 11 22:34:53 -4426.889613 0.0354 FIRE: 12 22:34:53 -4426.890008 0.0322 FIRE: 13 22:34:53 -4426.890439 0.0283 FIRE: 14 22:34:53 -4426.890874 0.0239 FIRE: 15 22:34:53 -4426.891282 0.0189 FIRE: 16 22:34:53 -4426.891665 0.0131 FIRE: 17 22:34:53 -4426.891973 0.0076 FIRE: 18 22:34:53 -4426.892154 0.0058 FIRE: 19 22:34:53 -4426.892182 0.0101 FIRE: 20 22:34:53 -4426.892186 0.0100 FIRE: 21 22:34:53 -4426.892194 0.0098 FIRE: 22 22:34:53 -4426.892206 0.0095 FIRE: 23 22:34:53 -4426.892220 0.0091 FIRE: 24 22:34:53 -4426.892238 0.0086 FIRE: 25 22:34:53 -4426.892257 0.0081 FIRE: 26 22:34:53 -4426.892278 0.0074 FIRE: 27 22:34:53 -4426.892302 0.0066 FIRE: 28 22:34:53 -4426.892327 0.0057 FIRE: 29 22:34:53 -4426.892353 0.0047 FIRE: 30 22:34:53 -4426.892379 0.0036 FIRE: 31 22:34:53 -4426.892403 0.0029 FIRE: 32 22:34:53 -4426.892423 0.0029 FIRE: 33 22:34:53 -4426.892440 0.0028 FIRE: 34 22:34:54 -4426.892456 0.0029 FIRE: 35 22:34:54 -4426.892473 0.0031 FIRE: 36 22:34:54 -4426.892492 0.0030 FIRE: 37 22:34:54 -4426.892511 0.0025 FIRE: 38 22:34:54 -4426.892524 0.0017 FIRE: 39 22:34:54 -4426.892524 0.0014 FIRE: 40 22:34:54 -4426.892525 0.0013 FIRE: 41 22:34:54 -4426.892526 0.0012 FIRE: 42 22:34:54 -4426.892527 0.0011 FIRE: 43 22:34:54 -4426.892529 0.0011 FIRE: 44 22:34:54 -4426.892530 0.0010 FIRE: 45 22:34:54 -4426.892532 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.022822 Iterations: 211 Function evaluations: 449 Current VFE: -0.0228223811982 Energy of Supercell: -4435.61886668 Unrelaxed Cell Volume: 15957.2640334 Current Relaxed Cell Volume: 16064.0992876 Current Relaxation Volume: -106.835254176 Current Cell: [[ 2.25414340e+01 0.00000000e+00 0.00000000e+00] [-1.12707191e+01 1.95214527e+01 0.00000000e+00] [ 8.19067973e-05 -5.20356020e-05 3.65058703e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:35:10 -4429.175772 0.0388 FIRE: 1 22:35:10 -4429.175904 0.0372 FIRE: 2 22:35:10 -4429.176147 0.0339 FIRE: 3 22:35:10 -4429.176463 0.0292 FIRE: 4 22:35:10 -4429.176803 0.0234 FIRE: 5 22:35:10 -4429.177122 0.0169 FIRE: 6 22:35:10 -4429.177383 0.0101 FIRE: 7 22:35:10 -4429.177568 0.0092 FIRE: 8 22:35:10 -4429.177689 0.0092 FIRE: 9 22:35:10 -4429.177745 0.0118 FIRE: 10 22:35:10 -4429.177752 0.0128 FIRE: 11 22:35:10 -4429.177759 0.0125 FIRE: 12 22:35:10 -4429.177772 0.0121 FIRE: 13 22:35:10 -4429.177792 0.0113 FIRE: 14 22:35:10 -4429.177815 0.0104 FIRE: 15 22:35:10 -4429.177840 0.0093 FIRE: 16 22:35:11 -4429.177865 0.0080 FIRE: 17 22:35:11 -4429.177888 0.0065 FIRE: 18 22:35:11 -4429.177909 0.0048 FIRE: 19 22:35:11 -4429.177927 0.0028 FIRE: 20 22:35:11 -4429.177937 0.0019 FIRE: 21 22:35:11 -4429.177939 0.0028 FIRE: 22 22:35:11 -4429.177940 0.0028 FIRE: 23 22:35:11 -4429.177940 0.0027 FIRE: 24 22:35:11 -4429.177941 0.0026 FIRE: 25 22:35:11 -4429.177942 0.0024 FIRE: 26 22:35:11 -4429.177943 0.0023 FIRE: 27 22:35:11 -4429.177945 0.0021 FIRE: 28 22:35:11 -4429.177946 0.0019 FIRE: 29 22:35:11 -4429.177948 0.0016 FIRE: 30 22:35:11 -4429.177950 0.0013 FIRE: 31 22:35:11 -4429.177952 0.0009 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.025004 Iterations: 179 Function evaluations: 392 Current VFE: -0.0250036143552 Energy of Supercell: -4435.61886668 Unrelaxed Cell Volume: 15957.2640334 Current Relaxed Cell Volume: 16064.1922753 Current Relaxation Volume: -106.92824185 Current Cell: [[ 2.25416438e+01 0.00000000e+00 0.00000000e+00] [-1.12708236e+01 1.95216345e+01 0.00000000e+00] [ 8.13393778e-05 -5.33828354e-05 3.65054018e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:35:24 -4429.177954 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.025004 Iterations: 270 Function evaluations: 526 Step Time Energy fmax FIRE: 0 22:35:40 -4429.177954 0.0010 FIRE: 1 22:35:41 -4429.177954 0.0009 FIRE: 2 22:35:41 -4429.177955 0.0008 FIRE: 3 22:35:41 -4429.177956 0.0007 FIRE: 4 22:35:41 -4429.177957 0.0007 FIRE: 5 22:35:41 -4429.177958 0.0006 FIRE: 6 22:35:41 -4429.177959 0.0005 FIRE: 7 22:35:41 -4429.177961 0.0006 FIRE: 8 22:35:41 -4429.177962 0.0007 FIRE: 9 22:35:41 -4429.177964 0.0007 FIRE: 10 22:35:41 -4429.177966 0.0007 FIRE: 11 22:35:41 -4429.177967 0.0005 FIRE: 12 22:35:41 -4429.177968 0.0003 FIRE: 13 22:35:41 -4429.177969 0.0001 FIRE: 14 22:35:41 -4429.177969 0.0003 FIRE: 15 22:35:41 -4429.177969 0.0003 FIRE: 16 22:35:41 -4429.177969 0.0003 FIRE: 17 22:35:41 -4429.177969 0.0002 FIRE: 18 22:35:41 -4429.177969 0.0002 FIRE: 19 22:35:41 -4429.177969 0.0002 Optimization terminated successfully. Current function value: -0.025019 Iterations: 241 Function evaluations: 527 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -0.0250193152215 Vacancy Formation Energy (unrelaxed): 2.30499093402 Unrelaxed Cell Volume: 15957.2640334 Relaxed Cell Volume: 16064.1922753 Relaxation Volume: -106.92824185 Relaxed Cell Vector: [22.5416504245188, -11.270825703820517, 19.521641891647544, 7.832460523806423e-05, -5.547919455071824e-05, 36.50536981377584] Unrelaxed Cell Vector: [22.31815358794, -11.15907679397, 19.328087972718855, 0.0, 0.0, 36.99229497292] Relaxed Cell: [[ 2.25416504e+01 0.00000000e+00 0.00000000e+00] [-1.12708257e+01 1.95216419e+01 0.00000000e+00] [ 7.83246052e-05 -5.54791946e-05 3.65053698e+01]] Unrelaxed Cell: [[ 22.31815359 0. 0. ] [-11.15907679 19.32808797 0. ] [ 0. 0. 36.99229497]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.304990933979525, 2.304990933999761, 2.3049909340224985] Formation Energy By Size: [1.4358921810792253, 0.8258670502814311, -0.025019315221470606] Relaxation Volume By Size: [-38.28312460429697, -66.93248152832712, -106.92824184996789] [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: [2.30499093 2.30499093] Fitting Results: (array([ 2.30499093e+00, -6.00408187e-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: [1.43589218 0.82586705] Fitting Results: (array([-1.20795580e-02, 1.80996467e+02]), 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: [-38.2831246 -66.93248153] Fitting Results: (array([-106.28599379, 8500.35864779]), 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: [2.30499093 2.30499093] Fitting Results: (array([ 2.30499093e+00, -1.32643485e-08]), 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: [ 0.82586705 -0.02501932] Fitting Results: (array([ -1.47219613, 496.38164604]), 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: [ -66.93248153 -106.92824185] Fitting Results: (array([ -174.95252712, 23332.32984811]), 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: [2.30499093 2.30499093 2.30499093] Fitting Results: (array([ 2.30499093e+00, -8.11138023e-09]), array([4.38217591e-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: [ 1.43589218 0.82586705 -0.02501932] Fitting Results: (array([ -0.66664627, 272.54142856]), array([0.0826912]), 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: [ -38.2831246 -66.93248153 -106.92824185] Fitting Results: (array([ -137.06903394, 12805.54582705]), array([182.88348518]), 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: [2.30499093 2.30499093 2.30499093] Fitting Results: (array([ 2.30499093e+00, -5.22034732e-08, 1.87965204e-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: [ 1.43589218 0.82586705 -0.02501932] Fitting Results: (array([-3.00296350e+00, 2.18787959e+03, -8.16511315e+03]), 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: [ -38.2831246 -66.93248153 -106.92824185] Fitting Results: (array([-2.46941635e+02, 1.02880294e+05, -3.83989900e+05]), 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: [2.30499093 2.30499093 2.30499093] Fitting Results: (array([ 2.30499093e+00, -3.10272914e-08, 4.40638630e-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: [ 1.43589218 0.82586705 -0.02501932] Fitting Results: (array([-2.58292578e+00, 1.26799699e+03, -1.91411187e+04]), 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: [ -38.2831246 -66.93248153 -106.92824185] Fitting Results: (array([-2.27188052e+02, 5.96199469e+04, -9.00170776e+05]), 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: [2.30499093 2.30499093 2.30499093] Fitting Results: (array([ 2.30499093e+00, -2.40380800e-08, 1.42792097e-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: [ 1.43589218 0.82586705 -0.02501932] Fitting Results: (array([-2.30941893e+00, 9.64389193e+02, -6.20281630e+04]), 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: [ -38.2831246 -66.93248153 -106.92824185] Fitting Results: (array([-2.14325539e+02, 4.53418437e+04, -2.91706773e+06]), 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: [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([2.304990934027558, 2.3049909340611703]) list([2.3049909340426264]) list([2.3049909340964088]) list([2.3049909340867396]) list([2.3049909340804438])] Formation Energy Fits By Size: [list([-0.012079557957296467, -1.472196125840579]) list([-0.6666462698736318]) list([-3.0029634953956306]) list([-2.582925780018984]) list([-2.309418928525942])] Relaxation Volume Fits By Size: [list([-106.28599378661026, -174.9525271214199]) list([-137.06903394402644]) list([-246.94163464984916]) list([-227.18805166941604]) list([-214.32553935468212])] [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" 2.3049909340611703 "source-unit" "eV" "source-std-uncert-value" 1.570086624273561e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.18830765542 "source-unit" "angstrom" } "host-b" { "source-value" 3.1883076554199996 "source-unit" "angstrom" } "host-c" { "source-value" 5.28461356756 "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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.4659167152669434 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.18830765542 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1883076554199996 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.28461356756 "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" [ "Zr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" -1.472196125840579 "source-unit" "eV" "source-std-uncert-value" 1.5307673696355724 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.18830765542 "source-unit" "angstrom" } "host-b" { "source-value" 3.1883076554199996 "source-unit" "angstrom" } "host-c" { "source-value" 5.28461356756 "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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.4659167152669434 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.18830765542 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1883076554199996 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.28461356756 "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" [ "Zr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -174.9525271214199 "source-unit" "angstrom^3" "source-std-uncert-value" 71.9891076038145 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.18830765542 "source-unit" "angstrom" } "host-b" { "source-value" 3.1883076554199996 "source-unit" "angstrom" } "host-c" { "source-value" 5.28461356756 "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" [ "Zr" ] } } ]