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: Rb bcc Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Rb__MO_147245690895_001 [5.64478157461] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[28.22390787 0. 0. ] [ 0. 28.22390787 0. ] [ 0. 0. 28.22390787]] Unrelaxed Cell Vector: [28.22390787305, 0.0, 28.22390787305, 0.0, 0.0, 28.22390787305] Unrelaxed Cell Energy: -217.858917981 Energy of Unrelaxed Cell With Vacancy: -217.858917981 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:06 -216.116047 0.1848 FIRE: 1 22:02:06 -216.119149 0.1838 FIRE: 2 22:02:06 -216.125280 0.1819 FIRE: 3 22:02:07 -216.134289 0.1791 FIRE: 4 22:02:07 -216.145961 0.1753 FIRE: 5 22:02:07 -216.160015 0.1706 FIRE: 6 22:02:07 -216.176119 0.1651 FIRE: 7 22:02:07 -216.193898 0.1587 FIRE: 8 22:02:07 -216.215018 0.1507 FIRE: 9 22:02:07 -216.239449 0.1409 FIRE: 10 22:02:07 -216.266839 0.1288 FIRE: 11 22:02:07 -216.296395 0.1144 FIRE: 12 22:02:07 -216.326799 0.0972 FIRE: 13 22:02:07 -216.356237 0.0774 FIRE: 14 22:02:07 -216.382676 0.0551 FIRE: 15 22:02:07 -216.404564 0.0521 FIRE: 16 22:02:07 -216.421777 0.0671 FIRE: 17 22:02:07 -216.435968 0.0769 FIRE: 18 22:02:07 -216.449943 0.0789 FIRE: 19 22:02:07 -216.465401 0.0717 FIRE: 20 22:02:07 -216.482307 0.0558 FIRE: 21 22:02:07 -216.498786 0.0425 FIRE: 22 22:02:07 -216.512511 0.0327 FIRE: 23 22:02:07 -216.522284 0.0258 FIRE: 24 22:02:07 -216.528525 0.0290 FIRE: 25 22:02:07 -216.532445 0.0375 FIRE: 26 22:02:07 -216.534431 0.0356 FIRE: 27 22:02:07 -216.538040 0.0317 FIRE: 28 22:02:07 -216.542635 0.0263 FIRE: 29 22:02:07 -216.547445 0.0196 FIRE: 30 22:02:07 -216.551754 0.0122 FIRE: 31 22:02:08 -216.555071 0.0106 FIRE: 32 22:02:08 -216.557261 0.0125 FIRE: 33 22:02:08 -216.558625 0.0127 FIRE: 34 22:02:08 -216.559345 0.0113 FIRE: 35 22:02:08 -216.559639 0.0122 FIRE: 36 22:02:08 -216.559754 0.0119 FIRE: 37 22:02:08 -216.559974 0.0113 FIRE: 38 22:02:08 -216.560278 0.0104 FIRE: 39 22:02:08 -216.560637 0.0093 FIRE: 40 22:02:08 -216.561019 0.0079 FIRE: 41 22:02:08 -216.561391 0.0064 FIRE: 42 22:02:08 -216.561723 0.0047 FIRE: 43 22:02:08 -216.562018 0.0034 FIRE: 44 22:02:08 -216.562241 0.0031 FIRE: 45 22:02:08 -216.562377 0.0043 FIRE: 46 22:02:08 -216.562444 0.0050 FIRE: 47 22:02:08 -216.562494 0.0050 FIRE: 48 22:02:08 -216.562582 0.0043 FIRE: 49 22:02:08 -216.562737 0.0035 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.423658 Iterations: 176 Function evaluations: 401 Current VFE: 0.423658485043 Energy of Supercell: -217.858917981 Unrelaxed Cell Volume: 22482.8538608 Current Relaxed Cell Volume: 22427.1932362 Current Relaxation Volume: 55.6606245883 Current Cell: [[ 2.82005999e+01 0.00000000e+00 0.00000000e+00] [ 3.81006487e-05 2.82005957e+01 0.00000000e+00] [-6.86960318e-05 1.36812931e-04 2.82005965e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:46 -216.563824 0.0028 FIRE: 1 22:02:46 -216.563828 0.0028 FIRE: 2 22:02:46 -216.563836 0.0027 FIRE: 3 22:02:46 -216.563848 0.0027 FIRE: 4 22:02:46 -216.563864 0.0026 FIRE: 5 22:02:46 -216.563883 0.0026 FIRE: 6 22:02:46 -216.563905 0.0025 FIRE: 7 22:02:46 -216.563930 0.0024 FIRE: 8 22:02:46 -216.563959 0.0023 FIRE: 9 22:02:46 -216.563994 0.0022 FIRE: 10 22:02:46 -216.564033 0.0020 FIRE: 11 22:02:46 -216.564076 0.0018 FIRE: 12 22:02:46 -216.564121 0.0016 FIRE: 13 22:02:46 -216.564166 0.0014 FIRE: 14 22:02:46 -216.564208 0.0010 FIRE: 15 22:02:46 -216.564244 0.0008 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.423239 Iterations: 277 Function evaluations: 524 Current VFE: 0.423238738649 Energy of Supercell: -217.858917981 Unrelaxed Cell Volume: 22482.8538608 Current Relaxed Cell Volume: 22427.2018675 Current Relaxation Volume: 55.6519932543 Current Cell: [[ 2.82005997e+01 0.00000000e+00 0.00000000e+00] [-1.18251755e-08 2.82006029e+01 0.00000000e+00] [ 1.24088152e-06 3.04301717e-06 2.82006005e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:03:34 -216.564244 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.423239 Iterations: 128 Function evaluations: 297 Step Time Energy fmax FIRE: 0 22:04:02 -216.564244 0.0008 FIRE: 1 22:04:02 -216.564244 0.0008 FIRE: 2 22:04:02 -216.564245 0.0008 FIRE: 3 22:04:02 -216.564246 0.0008 FIRE: 4 22:04:02 -216.564248 0.0008 FIRE: 5 22:04:02 -216.564250 0.0008 FIRE: 6 22:04:02 -216.564253 0.0008 FIRE: 7 22:04:02 -216.564256 0.0008 FIRE: 8 22:04:02 -216.564260 0.0008 FIRE: 9 22:04:02 -216.564264 0.0008 FIRE: 10 22:04:02 -216.564270 0.0008 FIRE: 11 22:04:02 -216.564276 0.0007 FIRE: 12 22:04:02 -216.564284 0.0007 FIRE: 13 22:04:02 -216.564294 0.0007 FIRE: 14 22:04:02 -216.564304 0.0007 FIRE: 15 22:04:02 -216.564316 0.0006 FIRE: 16 22:04:02 -216.564330 0.0006 FIRE: 17 22:04:03 -216.564345 0.0006 FIRE: 18 22:04:03 -216.564361 0.0005 FIRE: 19 22:04:03 -216.564378 0.0005 Optimization terminated successfully. Current function value: 0.423086 Iterations: 221 Function evaluations: 478 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.423086088228 Vacancy Formation Energy (unrelaxed): 0.871435671924 Unrelaxed Cell Volume: 22482.8538608 Relaxed Cell Volume: 22427.2018675 Relaxation Volume: 55.6519932543 Relaxed Cell Vector: [28.200617964084643, -1.213229559852078e-08, 28.20061967856175, 1.271692928022676e-06, 3.0226310934452968e-06, 28.20061756557528] Unrelaxed Cell Vector: [28.22390787305, 0.0, 28.22390787305, 0.0, 0.0, 28.22390787305] Relaxed Cell: [[ 2.82006180e+01 0.00000000e+00 0.00000000e+00] [-1.21322956e-08 2.82006197e+01 0.00000000e+00] [ 1.27169293e-06 3.02263109e-06 2.82006176e+01]] Unrelaxed Cell: [[28.22390787 0. 0. ] [ 0. 28.22390787 0. ] [ 0. 0. 28.22390787]] Supercell Size: 6 Unrelaxed Cell: [[33.86868945 0. 0. ] [ 0. 33.86868945 0. ] [ 0. 0. 33.86868945]] Unrelaxed Cell Vector: [33.868689447659996, 0.0, 33.868689447659996, 0.0, 0.0, 33.868689447659996] Unrelaxed Cell Energy: -376.460210271 Energy of Unrelaxed Cell With Vacancy: -376.460210271 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:04:48 -374.717339 0.1848 FIRE: 1 22:04:48 -374.720443 0.1838 FIRE: 2 22:04:48 -374.726577 0.1819 FIRE: 3 22:04:49 -374.735592 0.1791 FIRE: 4 22:04:49 -374.747270 0.1753 FIRE: 5 22:04:49 -374.761332 0.1706 FIRE: 6 22:04:49 -374.777445 0.1650 FIRE: 7 22:04:49 -374.795234 0.1587 FIRE: 8 22:04:49 -374.816367 0.1507 FIRE: 9 22:04:49 -374.840813 0.1408 FIRE: 10 22:04:49 -374.868218 0.1288 FIRE: 11 22:04:49 -374.897790 0.1143 FIRE: 12 22:04:49 -374.928208 0.0972 FIRE: 13 22:04:49 -374.957648 0.0773 FIRE: 14 22:04:49 -374.984068 0.0550 FIRE: 15 22:04:49 -375.005901 0.0523 FIRE: 16 22:04:49 -375.023001 0.0673 FIRE: 17 22:04:49 -375.037015 0.0771 FIRE: 18 22:04:50 -375.050750 0.0791 FIRE: 19 22:04:50 -375.065973 0.0719 FIRE: 20 22:04:50 -375.082677 0.0559 FIRE: 21 22:04:50 -375.099024 0.0428 FIRE: 22 22:04:50 -375.112671 0.0330 FIRE: 23 22:04:50 -375.122348 0.0254 FIRE: 24 22:04:50 -375.128359 0.0295 FIRE: 25 22:04:50 -375.131932 0.0381 FIRE: 26 22:04:50 -375.133957 0.0361 FIRE: 27 22:04:50 -375.137657 0.0322 FIRE: 28 22:04:50 -375.142414 0.0267 FIRE: 29 22:04:50 -375.147478 0.0200 FIRE: 30 22:04:50 -375.152149 0.0125 FIRE: 31 22:04:50 -375.155935 0.0105 FIRE: 32 22:04:50 -375.158676 0.0125 FIRE: 33 22:04:50 -375.160674 0.0128 FIRE: 34 22:04:51 -375.162046 0.0114 FIRE: 35 22:04:51 -375.162953 0.0124 FIRE: 36 22:04:51 -375.163426 0.0106 FIRE: 37 22:04:51 -375.163557 0.0104 FIRE: 38 22:04:51 -375.163807 0.0099 FIRE: 39 22:04:51 -375.164159 0.0092 FIRE: 40 22:04:51 -375.164584 0.0083 FIRE: 41 22:04:51 -375.165052 0.0073 FIRE: 42 22:04:51 -375.165531 0.0061 FIRE: 43 22:04:51 -375.165990 0.0051 FIRE: 44 22:04:51 -375.166445 0.0043 FIRE: 45 22:04:51 -375.166862 0.0043 FIRE: 46 22:04:51 -375.167210 0.0043 FIRE: 47 22:04:51 -375.167479 0.0039 FIRE: 48 22:04:51 -375.167692 0.0029 FIRE: 49 22:04:51 -375.167890 0.0029 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.420141 Iterations: 168 Function evaluations: 385 Current VFE: 0.420141485241 Energy of Supercell: -376.460210271 Unrelaxed Cell Volume: 38850.3714714 Current Relaxed Cell Volume: 38794.5160138 Current Relaxation Volume: 55.8554575856 Current Cell: [[3.38524490e+01 0.00000000e+00 0.00000000e+00] [1.09914605e-04 3.38524521e+01 0.00000000e+00] [1.25535604e-05 5.39452516e-06 3.38524506e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:49 -375.168633 0.0029 FIRE: 1 22:05:49 -375.168639 0.0029 FIRE: 2 22:05:49 -375.168650 0.0028 FIRE: 3 22:05:49 -375.168667 0.0028 FIRE: 4 22:05:49 -375.168689 0.0027 FIRE: 5 22:05:50 -375.168716 0.0026 FIRE: 6 22:05:50 -375.168748 0.0025 FIRE: 7 22:05:50 -375.168783 0.0024 FIRE: 8 22:05:50 -375.168826 0.0022 FIRE: 9 22:05:50 -375.168878 0.0022 FIRE: 10 22:05:50 -375.168939 0.0021 FIRE: 11 22:05:50 -375.169009 0.0021 FIRE: 12 22:05:50 -375.169088 0.0020 FIRE: 13 22:05:50 -375.169173 0.0019 FIRE: 14 22:05:50 -375.169261 0.0018 FIRE: 15 22:05:50 -375.169350 0.0016 FIRE: 16 22:05:50 -375.169435 0.0015 FIRE: 17 22:05:50 -375.169513 0.0014 FIRE: 18 22:05:50 -375.169584 0.0015 FIRE: 19 22:05:50 -375.169653 0.0015 FIRE: 20 22:05:50 -375.169726 0.0016 FIRE: 21 22:05:50 -375.169812 0.0014 FIRE: 22 22:05:51 -375.169911 0.0016 FIRE: 23 22:05:51 -375.170018 0.0016 FIRE: 24 22:05:51 -375.170116 0.0014 FIRE: 25 22:05:51 -375.170177 0.0006 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.418597 Iterations: 209 Function evaluations: 432 Current VFE: 0.41859712945 Energy of Supercell: -376.460210271 Unrelaxed Cell Volume: 38850.3714714 Current Relaxed Cell Volume: 38794.4442557 Current Relaxation Volume: 55.9272156584 Current Cell: [[3.38524288e+01 0.00000000e+00 0.00000000e+00] [7.72891372e-06 3.38524323e+01 0.00000000e+00] [2.00195094e-05 6.23847417e-06 3.38524281e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:07:00 -375.170177 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.418597 Iterations: 147 Function evaluations: 326 Step Time Energy fmax FIRE: 0 22:07:49 -375.170177 0.0006 FIRE: 1 22:07:49 -375.170178 0.0006 FIRE: 2 22:07:49 -375.170178 0.0006 FIRE: 3 22:07:49 -375.170178 0.0006 FIRE: 4 22:07:49 -375.170179 0.0006 FIRE: 5 22:07:49 -375.170180 0.0006 FIRE: 6 22:07:50 -375.170181 0.0006 FIRE: 7 22:07:50 -375.170181 0.0005 FIRE: 8 22:07:50 -375.170183 0.0005 FIRE: 9 22:07:50 -375.170184 0.0005 FIRE: 10 22:07:50 -375.170185 0.0004 FIRE: 11 22:07:50 -375.170187 0.0004 FIRE: 12 22:07:50 -375.170189 0.0003 FIRE: 13 22:07:50 -375.170190 0.0002 FIRE: 14 22:07:50 -375.170192 0.0002 FIRE: 15 22:07:50 -375.170193 0.0002 FIRE: 16 22:07:50 -375.170194 0.0002 FIRE: 17 22:07:50 -375.170195 0.0002 FIRE: 18 22:07:50 -375.170195 0.0002 FIRE: 19 22:07:50 -375.170195 0.0002 Optimization terminated successfully. Current function value: 0.418579 Iterations: 196 Function evaluations: 457 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.418578619661 Vacancy Formation Energy (unrelaxed): 0.871435671923 Unrelaxed Cell Volume: 38850.3714714 Relaxed Cell Volume: 38794.4442557 Relaxation Volume: 55.9272156584 Relaxed Cell Vector: [33.85241681021129, 7.833570131949031e-06, 33.852414356001695, 1.983878606435917e-05, 6.386131874211259e-06, 33.852413812349646] Unrelaxed Cell Vector: [33.868689447659996, 0.0, 33.868689447659996, 0.0, 0.0, 33.868689447659996] Relaxed Cell: [[3.38524168e+01 0.00000000e+00 0.00000000e+00] [7.83357013e-06 3.38524144e+01 0.00000000e+00] [1.98387861e-05 6.38613187e-06 3.38524138e+01]] Unrelaxed Cell: [[33.86868945 0. 0. ] [ 0. 33.86868945 0. ] [ 0. 0. 33.86868945]] Supercell Size: 7 Unrelaxed Cell: [[39.51347102 0. 0. ] [ 0. 39.51347102 0. ] [ 0. 0. 39.51347102]] Unrelaxed Cell Vector: [39.51347102227, 0.0, 39.51347102227, 0.0, 0.0, 39.51347102227] Unrelaxed Cell Energy: -597.80487094 Energy of Unrelaxed Cell With Vacancy: -597.80487094 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:09:03 -596.062000 0.1848 FIRE: 1 22:09:03 -596.065104 0.1838 FIRE: 2 22:09:03 -596.071239 0.1819 FIRE: 3 22:09:03 -596.080254 0.1791 FIRE: 4 22:09:03 -596.091933 0.1753 FIRE: 5 22:09:03 -596.105997 0.1706 FIRE: 6 22:09:03 -596.122113 0.1650 FIRE: 7 22:09:04 -596.139904 0.1587 FIRE: 8 22:09:04 -596.161041 0.1507 FIRE: 9 22:09:04 -596.185491 0.1408 FIRE: 10 22:09:04 -596.212903 0.1288 FIRE: 11 22:09:04 -596.242484 0.1143 FIRE: 12 22:09:04 -596.272915 0.0972 FIRE: 13 22:09:04 -596.302372 0.0773 FIRE: 14 22:09:04 -596.328814 0.0550 FIRE: 15 22:09:04 -596.350672 0.0523 FIRE: 16 22:09:04 -596.367798 0.0673 FIRE: 17 22:09:05 -596.381825 0.0771 FIRE: 18 22:09:05 -596.395544 0.0792 FIRE: 19 22:09:05 -596.410705 0.0719 FIRE: 20 22:09:05 -596.427296 0.0560 FIRE: 21 22:09:05 -596.443492 0.0428 FIRE: 22 22:09:05 -596.456984 0.0330 FIRE: 23 22:09:05 -596.466546 0.0256 FIRE: 24 22:09:05 -596.472543 0.0294 FIRE: 25 22:09:05 -596.476208 0.0380 FIRE: 26 22:09:05 -596.478238 0.0360 FIRE: 27 22:09:05 -596.481946 0.0322 FIRE: 28 22:09:06 -596.486703 0.0267 FIRE: 29 22:09:06 -596.491758 0.0200 FIRE: 30 22:09:06 -596.496405 0.0126 FIRE: 31 22:09:06 -596.500156 0.0107 FIRE: 32 22:09:06 -596.502864 0.0126 FIRE: 33 22:09:06 -596.504858 0.0129 FIRE: 34 22:09:06 -596.506297 0.0113 FIRE: 35 22:09:06 -596.507387 0.0124 FIRE: 36 22:09:06 -596.508165 0.0107 FIRE: 37 22:09:06 -596.508537 0.0086 FIRE: 38 22:09:06 -596.508701 0.0084 FIRE: 39 22:09:07 -596.509018 0.0082 FIRE: 40 22:09:07 -596.509461 0.0078 FIRE: 41 22:09:07 -596.510000 0.0073 FIRE: 42 22:09:07 -596.510596 0.0068 FIRE: 43 22:09:07 -596.511209 0.0061 FIRE: 44 22:09:07 -596.511804 0.0053 FIRE: 45 22:09:07 -596.512403 0.0045 FIRE: 46 22:09:07 -596.512963 0.0038 FIRE: 47 22:09:07 -596.513437 0.0030 FIRE: 48 22:09:07 -596.513799 0.0025 FIRE: 49 22:09:08 -596.514056 0.0028 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.418864 Iterations: 186 Function evaluations: 405 Current VFE: 0.418863990776 Energy of Supercell: -597.80487094 Unrelaxed Cell Volume: 61692.9509939 Current Relaxed Cell Volume: 61637.6671098 Current Relaxation Volume: 55.2838841676 Current Cell: [[ 3.95016627e+01 0.00000000e+00 0.00000000e+00] [ 1.24959925e-04 3.95016548e+01 0.00000000e+00] [ 4.82114170e-05 -4.56920436e-05 3.95016764e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:10:43 -596.514571 0.0030 FIRE: 1 22:10:44 -596.514577 0.0030 FIRE: 2 22:10:44 -596.514588 0.0030 FIRE: 3 22:10:44 -596.514605 0.0030 FIRE: 4 22:10:44 -596.514627 0.0030 FIRE: 5 22:10:44 -596.514654 0.0030 FIRE: 6 22:10:44 -596.514686 0.0029 FIRE: 7 22:10:44 -596.514722 0.0029 FIRE: 8 22:10:44 -596.514767 0.0028 FIRE: 9 22:10:44 -596.514821 0.0028 FIRE: 10 22:10:45 -596.514885 0.0027 FIRE: 11 22:10:45 -596.514961 0.0026 FIRE: 12 22:10:45 -596.515048 0.0025 FIRE: 13 22:10:45 -596.515146 0.0023 FIRE: 14 22:10:45 -596.515254 0.0022 FIRE: 15 22:10:45 -596.515368 0.0020 FIRE: 16 22:10:45 -596.515486 0.0018 FIRE: 17 22:10:45 -596.515606 0.0015 FIRE: 18 22:10:45 -596.515724 0.0014 FIRE: 19 22:10:45 -596.515844 0.0015 FIRE: 20 22:10:45 -596.515972 0.0015 FIRE: 21 22:10:45 -596.516114 0.0016 FIRE: 22 22:10:45 -596.516276 0.0018 FIRE: 23 22:10:46 -596.516455 0.0016 FIRE: 24 22:10:46 -596.516635 0.0013 FIRE: 25 22:10:46 -596.516785 0.0007 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.416650 Iterations: 193 Function evaluations: 415 Current VFE: 0.416649833372 Energy of Supercell: -597.80487094 Unrelaxed Cell Volume: 61692.9509939 Current Relaxed Cell Volume: 61637.5350617 Current Relaxation Volume: 55.4159322942 Current Cell: [[ 3.95016372e+01 0.00000000e+00 0.00000000e+00] [ 2.34230999e-06 3.95016385e+01 0.00000000e+00] [ 4.28250925e-05 -6.38814361e-05 3.95016336e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:12:19 -596.516785 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.416650 Iterations: 182 Function evaluations: 381 Step Time Energy fmax FIRE: 0 22:13:46 -596.516785 0.0007 FIRE: 1 22:13:46 -596.516786 0.0007 FIRE: 2 22:13:46 -596.516786 0.0007 FIRE: 3 22:13:46 -596.516787 0.0007 FIRE: 4 22:13:46 -596.516788 0.0007 FIRE: 5 22:13:46 -596.516789 0.0006 FIRE: 6 22:13:46 -596.516791 0.0006 FIRE: 7 22:13:46 -596.516793 0.0006 FIRE: 8 22:13:47 -596.516795 0.0006 FIRE: 9 22:13:47 -596.516798 0.0006 FIRE: 10 22:13:47 -596.516801 0.0006 FIRE: 11 22:13:47 -596.516805 0.0006 FIRE: 12 22:13:47 -596.516809 0.0005 FIRE: 13 22:13:47 -596.516814 0.0005 FIRE: 14 22:13:47 -596.516820 0.0005 FIRE: 15 22:13:47 -596.516826 0.0005 FIRE: 16 22:13:47 -596.516833 0.0004 FIRE: 17 22:13:47 -596.516840 0.0004 FIRE: 18 22:13:47 -596.516848 0.0004 FIRE: 19 22:13:48 -596.516856 0.0003 Optimization terminated successfully. Current function value: 0.416570 Iterations: 250 Function evaluations: 530 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.416570498129 Vacancy Formation Energy (unrelaxed): 0.87143567192 Unrelaxed Cell Volume: 61692.9509939 Relaxed Cell Volume: 61637.5350617 Relaxation Volume: 55.4159322942 Relaxed Cell Vector: [39.50162459205785, 3.726129298752687e-06, 39.50162261419892, 3.369691066953403e-05, 5.333051833670548e-06, 39.5016234119575] Unrelaxed Cell Vector: [39.51347102227, 0.0, 39.51347102227, 0.0, 0.0, 39.51347102227] Relaxed Cell: [[3.95016246e+01 0.00000000e+00 0.00000000e+00] [3.72612930e-06 3.95016226e+01 0.00000000e+00] [3.36969107e-05 5.33305183e-06 3.95016234e+01]] Unrelaxed Cell: [[39.51347102 0. 0. ] [ 0. 39.51347102 0. ] [ 0. 0. 39.51347102]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.8714356719244734, 0.8714356719225975, 0.8714356719199259] Formation Energy By Size: [0.42308608822793303, 0.41857861966110477, 0.4165704981288627] Relaxation Volume By Size: [55.65199325433059, 55.927215658426576, 55.415932294214144] [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: [0.87143567 0.87143567] Fitting Results: (array([8.71435672e-01, 5.56552918e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.42308609 0.41857862] Fitting Results: (array([0.41238704, 1.33738078]), 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: [55.65199325 55.92721566] Fitting Results: (array([ 56.30526841, -81.65939462]), 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: [0.87143567 0.87143567] Fitting Results: (array([8.71435672e-01, 1.55848035e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.41857862 0.4165705 ] Fitting Results: (array([0.41315511, 1.17147802]), 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: [55.92721566 55.41593229] Fitting Results: (array([ 54.54634799, 298.26741644]), 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: [0.87143567 0.87143567 0.87143567] Fitting Results: (array([8.71435672e-01, 8.47383408e-10]), array([8.34703347e-25]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.42308609 0.41857862 0.4165705 ] Fitting Results: (array([0.41273137, 1.28922518]), array([2.28814742e-08]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [55.65199325 55.92721566 55.41593229] Fitting Results: (array([55.51674866, 28.61967847]), array([0.11999872]), 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: [0.87143567 0.87143567 0.87143567] Fitting Results: (array([ 8.71435672e-01, 6.93268193e-09, -2.59417120e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.42308609 0.41857862 0.4165705 ] Fitting Results: (array([0.41396034, 0.28169559, 4.29511264]), 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: [55.65199325 55.92721566 55.41593229] Fitting Results: (array([ 52.70231852, 2335.91998547, -9836.05321557]), 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: [0.87143567 0.87143567 0.87143567] Fitting Results: (array([ 8.71435672e-01, 4.01008563e-09, -6.08140242e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.42308609 0.41857862 0.4165705 ] Fitting Results: (array([ 0.41373939, 0.76558348, 10.06884525]), 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: [55.65199325 55.92721566 55.41593229] Fitting Results: (array([ 53.20831436, 1227.78908665, -23058.23062059]), 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: [0.87143567 0.87143567 0.87143567] Fitting Results: (array([ 8.71435672e-01, 3.04548099e-09, -1.97072191e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.42308609 0.41857862 0.4165705 ] Fitting Results: (array([ 0.41359552, 0.92529097, 32.62881258]), 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: [55.65199325 55.92721566 55.41593229] Fitting Results: (array([ 5.35377927e+01, 8.62049822e+02, -7.47218441e+04]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [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([0.8714356719200209, 0.8714356719153821]) list([0.8714356719179416]) list([0.8714356719105184]) list([0.8714356719118528]) list([0.8714356719127221])] Formation Energy Fits By Size: [list([0.4123870419594176, 0.41315511032599417]) list([0.41273136514312475]) list([0.41396034329095366]) list([0.4137393899170613]) list([0.41359551649949017])] Relaxation Volume Fits By Size: [list([56.30526841130568, 54.546347989726854]) list([55.51674865733536]) list([52.70231851549102]) list([53.20831435969978]) list([53.53779270212435])] [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" 0.8714356719153821 "source-unit" "eV" "source-std-uncert-value" 7.933524273084928e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 5.64478157461 "source-unit" "angstrom" } "host-b" { "source-value" 5.64478157461 "source-unit" "angstrom" } "host-c" { "source-value" 5.64478157461 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.8714356719248737 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.64478157461 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.64478157461 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.64478157461 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Rb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.41315511032599417 "source-unit" "eV" "source-std-uncert-value" 0.0008091317621973657 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 5.64478157461 "source-unit" "angstrom" } "host-b" { "source-value" 5.64478157461 "source-unit" "angstrom" } "host-c" { "source-value" 5.64478157461 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.8714356719248737 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.64478157461 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.64478157461 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.64478157461 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Rb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 54.546347989726854 "source-unit" "angstrom^3" "source-std-uncert-value" 1.8450173180318168 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 5.64478157461 "source-unit" "angstrom" } "host-b" { "source-value" 5.64478157461 "source-unit" "angstrom" } "host-c" { "source-value" 5.64478157461 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Rb" ] } } ]