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: Co hcp EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Co__MO_247800397145_001 [2.5059766852296876, 4.092242790749273] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.52988343 0. 0. ] [-6.26494171 10.85119735 0. ] [ 0. 0. 20.46121395]] Unrelaxed Cell Vector: [12.529883426148437, -6.264941713074219, 10.851197353502148, 0.0, 0.0, 20.461213953746366] Unrelaxed Cell Energy: -1102.5005539942108 Energy of Unrelaxed Cell With Vacancy: -1102.5005539942108 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:01:51 -1096.192160 0.296714 FIRE: 1 12:01:51 -1096.191883 0.268557 FIRE: 2 12:01:51 -1096.206669 0.214061 FIRE: 3 12:01:51 -1096.221653 0.141125 FIRE: 4 12:01:51 -1096.229500 0.063327 FIRE: 5 12:01:51 -1096.232397 0.057412 FIRE: 6 12:01:51 -1096.232710 0.056037 FIRE: 7 12:01:51 -1096.232579 0.053328 FIRE: 8 12:01:51 -1096.233722 0.049362 FIRE: 9 12:01:51 -1096.233896 0.044253 FIRE: 10 12:01:51 -1096.234427 0.038148 FIRE: 11 12:01:51 -1096.235577 0.031228 FIRE: 12 12:01:51 -1096.235132 0.023721 FIRE: 13 12:01:51 -1096.234885 0.018865 FIRE: 14 12:01:51 -1096.235161 0.025440 FIRE: 15 12:01:51 -1096.236008 0.029668 FIRE: 16 12:01:51 -1096.236028 0.029224 FIRE: 17 12:01:51 -1096.236069 0.028344 FIRE: 18 12:01:51 -1096.236484 0.027047 FIRE: 19 12:01:51 -1096.236197 0.025356 FIRE: 20 12:01:51 -1096.236278 0.023309 FIRE: 21 12:01:51 -1096.236363 0.020950 FIRE: 22 12:01:51 -1096.236449 0.018334 FIRE: 23 12:01:51 -1096.236897 0.015229 FIRE: 24 12:01:51 -1096.236985 0.011688 FIRE: 25 12:01:51 -1096.237063 0.007956 FIRE: 26 12:01:51 -1096.237125 0.004977 FIRE: 27 12:01:51 -1096.237168 0.006514 FIRE: 28 12:01:51 -1096.236486 0.007705 FIRE: 29 12:01:51 -1096.235805 0.009817 FIRE: 30 12:01:51 -1096.235853 0.010974 FIRE: 31 12:01:51 -1096.236275 0.010639 FIRE: 32 12:01:51 -1096.235986 0.008774 FIRE: 33 12:01:51 -1096.235317 0.005970 FIRE: 34 12:01:51 -1096.234957 0.004429 FIRE: 35 12:01:51 -1096.234960 0.004276 FIRE: 36 12:01:51 -1096.234965 0.003987 FIRE: 37 12:01:51 -1096.234971 0.003593 FIRE: 38 12:01:51 -1096.234978 0.003214 FIRE: 39 12:01:51 -1096.234985 0.002870 FIRE: 40 12:01:51 -1096.234991 0.002469 FIRE: 41 12:01:51 -1096.234995 0.002276 FIRE: 42 12:01:51 -1096.234999 0.002276 FIRE: 43 12:01:51 -1096.235001 0.002288 FIRE: 44 12:01:51 -1096.235003 0.002152 FIRE: 45 12:01:51 -1096.235005 0.001757 FIRE: 46 12:01:51 -1096.234291 0.001148 FIRE: 47 12:01:51 -1096.233933 0.001236 FIRE: 48 12:01:51 -1096.233933 0.001214 FIRE: 49 12:01:51 -1096.233933 0.001170 FIRE: 50 12:01:51 -1096.233934 0.001105 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: 1.8044575905475995 Energy of Supercell: -1102.5005539942108 Unrelaxed Cell Volume: 2781.9933611880006 Current Relaxed Cell Volume: 2772.9838664824397 Current Relaxation Volume: 9.009494705560883 Current Cell: [[ 1.25330616e+01 0.00000000e+00 0.00000000e+00] [-6.26668708e+00 1.08539369e+01 0.00000000e+00] [ 1.91302150e-04 1.57947883e-04 2.03846321e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:01:57 -1096.286064 0.016419 FIRE: 1 12:01:57 -1096.286022 0.014712 FIRE: 2 12:01:57 -1096.285990 0.011618 FIRE: 3 12:01:57 -1096.285989 0.007830 FIRE: 4 12:01:57 -1096.286010 0.004770 FIRE: 5 12:01:57 -1096.285992 0.004538 FIRE: 6 12:01:57 -1096.285966 0.005645 FIRE: 7 12:01:57 -1096.285966 0.005427 FIRE: 8 12:01:57 -1096.285968 0.005000 FIRE: 9 12:01:57 -1096.285880 0.004383 FIRE: 10 12:01:57 -1096.285823 0.003604 FIRE: 11 12:01:57 -1096.285825 0.002702 FIRE: 12 12:01:57 -1096.285767 0.001890 FIRE: 13 12:01:57 -1096.285738 0.001839 FIRE: 14 12:01:57 -1096.285739 0.001703 FIRE: 15 12:01:57 -1096.285710 0.001465 FIRE: 16 12:01:57 -1096.285651 0.002165 FIRE: 17 12:01:57 -1096.285621 0.002550 FIRE: 18 12:01:57 -1096.285622 0.002543 FIRE: 19 12:01:57 -1096.285563 0.002121 FIRE: 20 12:01:57 -1096.285564 0.001375 FIRE: 21 12:01:57 -1096.285564 0.001212 FIRE: 22 12:01:57 -1096.285564 0.001163 FIRE: 23 12:01:57 -1096.285564 0.001066 FIRE: 24 12:01:57 -1096.285565 0.000927 Relaxation Completed. Steps: 24 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.804704 Iterations: 327 Function evaluations: 631 Current VFE: 1.8047037510077644 Energy of Supercell: -1102.5005539942108 Unrelaxed Cell Volume: 2781.9933611880006 Current Relaxed Cell Volume: 2773.0854330979623 Current Relaxation Volume: 8.90792809003824 Current Cell: [[ 1.25333839e+01 0.00000000e+00 0.00000000e+00] [-6.26662165e+00 1.08542336e+01 0.00000000e+00] [ 1.90029730e-04 1.59542769e-04 2.03842973e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:02:00 -1096.285848 0.000941 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.804704 Iterations: 275 Function evaluations: 537 Step Time Energy fmax FIRE: 0 12:02:02 -1096.285848 0.000941 FIRE: 1 12:02:02 -1096.285789 0.000812 FIRE: 2 12:02:02 -1096.285789 0.000581 FIRE: 3 12:02:02 -1096.285789 0.000329 FIRE: 4 12:02:02 -1096.285760 0.000324 FIRE: 5 12:02:02 -1096.285700 0.000360 FIRE: 6 12:02:02 -1096.285670 0.000501 FIRE: 7 12:02:02 -1096.285670 0.000485 FIRE: 8 12:02:02 -1096.285670 0.000451 FIRE: 9 12:02:02 -1096.285670 0.000404 FIRE: 10 12:02:02 -1096.285670 0.000358 FIRE: 11 12:02:02 -1096.285670 0.000312 FIRE: 12 12:02:02 -1096.285670 0.000260 FIRE: 13 12:02:02 -1096.285670 0.000204 FIRE: 14 12:02:02 -1096.285641 0.000316 FIRE: 15 12:02:02 -1096.285641 0.000271 FIRE: 16 12:02:02 -1096.285641 0.000207 FIRE: 17 12:02:02 -1096.285641 0.000135 FIRE: 18 12:02:02 -1096.285641 0.000137 FIRE: 19 12:02:02 -1096.285611 0.000257 FIRE: 20 12:02:02 -1096.285611 0.000209 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.804754979198833 Vacancy Formation Energy (unrelaxed): 1.8983913708939326 Unrelaxed Cell Volume: 2781.9933611880006 Relaxed Cell Volume: 2773.0854330979623 Relaxation Volume: 8.90792809003824 Relaxed Cell Vector: [12.533665613131962, -6.266749616314581, 10.85446718120303, 0.00019321924186725047, 0.00015593427752987613, 20.3828016422852] Unrelaxed Cell Vector: [12.529883426148437, -6.264941713074219, 10.851197353502148, 0.0, 0.0, 20.461213953746366] Relaxed Cell: [[ 1.25336656e+01 0.00000000e+00 0.00000000e+00] [-6.26674962e+00 1.08544672e+01 0.00000000e+00] [ 1.93219242e-04 1.55934278e-04 2.03828016e+01]] Unrelaxed Cell: [[12.52988343 0. 0. ] [-6.26494171 10.85119735 0. ] [ 0. 0. 20.46121395]] Supercell Size: 6 Unrelaxed Cell: [[15.03586011 0. 0. ] [-7.51793006 13.02143682 0. ] [ 0. 0. 24.55345674]] Unrelaxed Cell Vector: [15.035860111378126, -7.517930055689063, 13.021436824202576, 0.0, 0.0, 24.553456744495637] Unrelaxed Cell Energy: -1905.120957301867 Energy of Unrelaxed Cell With Vacancy: -1905.120957301867 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:02:08 -1898.812564 0.296714 FIRE: 1 12:02:08 -1898.809427 0.268570 FIRE: 2 12:02:08 -1898.822785 0.214103 FIRE: 3 12:02:08 -1898.834919 0.141214 FIRE: 4 12:02:08 -1898.840298 0.063480 FIRE: 5 12:02:08 -1898.843674 0.060228 FIRE: 6 12:02:08 -1898.843288 0.058658 FIRE: 7 12:02:08 -1898.843907 0.055569 FIRE: 8 12:02:08 -1898.842955 0.051064 FIRE: 9 12:02:08 -1898.842841 0.045297 FIRE: 10 12:02:08 -1898.843102 0.039300 FIRE: 11 12:02:08 -1898.844002 0.032794 FIRE: 12 12:02:08 -1898.844040 0.025843 FIRE: 13 12:02:08 -1898.844308 0.020654 FIRE: 14 12:02:08 -1898.842980 0.027807 FIRE: 15 12:02:08 -1898.843307 0.032774 FIRE: 16 12:02:08 -1898.843219 0.033707 FIRE: 17 12:02:08 -1898.842419 0.029456 FIRE: 18 12:02:08 -1898.841596 0.019562 FIRE: 19 12:02:08 -1898.841692 0.013724 FIRE: 20 12:02:08 -1898.841355 0.013450 FIRE: 21 12:02:08 -1898.841394 0.012908 FIRE: 22 12:02:08 -1898.841091 0.012111 FIRE: 23 12:02:08 -1898.841156 0.011081 FIRE: 24 12:02:08 -1898.840870 0.009841 FIRE: 25 12:02:08 -1898.841298 0.008426 FIRE: 26 12:02:08 -1898.841365 0.006876 FIRE: 27 12:02:08 -1898.840714 0.005061 FIRE: 28 12:02:08 -1898.840769 0.004734 FIRE: 29 12:02:08 -1898.841169 0.005606 FIRE: 30 12:02:08 -1898.840840 0.005914 FIRE: 31 12:02:08 -1898.840855 0.005418 FIRE: 32 12:02:08 -1898.841578 0.004093 FIRE: 33 12:02:08 -1898.841580 0.004017 FIRE: 34 12:02:08 -1898.841584 0.003867 FIRE: 35 12:02:08 -1898.841589 0.003645 FIRE: 36 12:02:08 -1898.841596 0.003357 FIRE: 37 12:02:08 -1898.841604 0.003008 FIRE: 38 12:02:08 -1898.841611 0.002608 FIRE: 39 12:02:08 -1898.841619 0.002164 FIRE: 40 12:02:08 -1898.841626 0.001638 FIRE: 41 12:02:08 -1898.841275 0.001171 FIRE: 42 12:02:08 -1898.840922 0.001422 FIRE: 43 12:02:08 -1898.840925 0.001992 FIRE: 44 12:02:08 -1898.840569 0.002345 FIRE: 45 12:02:08 -1898.840213 0.002396 FIRE: 46 12:02:08 -1898.840215 0.002133 FIRE: 47 12:02:08 -1898.839503 0.001611 FIRE: 48 12:02:08 -1898.839507 0.001399 FIRE: 49 12:02:08 -1898.839511 0.001026 FIRE: 50 12:02:08 -1898.839513 0.001794 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.800702 Iterations: 357 Function evaluations: 683 Current VFE: 1.8007015165692337 Energy of Supercell: -1905.120957301867 Unrelaxed Cell Volume: 4807.284528132868 Current Relaxed Cell Volume: 4798.449873485592 Current Relaxation Volume: 8.834654647275784 Current Cell: [[ 1.50673766e+01 0.00000000e+00 0.00000000e+00] [-7.51634039e+00 1.30211413e+01 0.00000000e+00] [ 1.19800599e-04 -3.12302265e-05 2.44576241e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:02:12 -1898.910254 0.019540 FIRE: 1 12:02:12 -1898.910262 0.018207 FIRE: 2 12:02:12 -1898.910690 0.015775 FIRE: 3 12:02:12 -1898.911232 0.012696 FIRE: 4 12:02:12 -1898.911632 0.009519 FIRE: 5 12:02:12 -1898.911870 0.007729 FIRE: 6 12:02:12 -1898.912175 0.008870 FIRE: 7 12:02:12 -1898.911277 0.008197 FIRE: 8 12:02:12 -1898.910572 0.005363 FIRE: 9 12:02:12 -1898.910574 0.005262 FIRE: 10 12:02:12 -1898.910606 0.005063 FIRE: 11 12:02:12 -1898.910609 0.004773 FIRE: 12 12:02:12 -1898.910613 0.004399 FIRE: 13 12:02:12 -1898.910587 0.003950 FIRE: 14 12:02:12 -1898.910591 0.003437 FIRE: 15 12:02:12 -1898.910596 0.002873 FIRE: 16 12:02:12 -1898.910570 0.002208 FIRE: 17 12:02:12 -1898.910574 0.001455 FIRE: 18 12:02:12 -1898.910577 0.001376 FIRE: 19 12:02:12 -1898.910580 0.001375 FIRE: 20 12:02:12 -1898.910552 0.001479 FIRE: 21 12:02:12 -1898.910522 0.001552 FIRE: 22 12:02:12 -1898.910523 0.001519 FIRE: 23 12:02:12 -1898.910523 0.001454 FIRE: 24 12:02:12 -1898.910523 0.001358 FIRE: 25 12:02:12 -1898.910523 0.001240 FIRE: 26 12:02:12 -1898.910524 0.001149 FIRE: 27 12:02:12 -1898.910524 0.001047 FIRE: 28 12:02:12 -1898.910524 0.000937 Relaxation Completed. Steps: 28 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.795321 Iterations: 446 Function evaluations: 823 Current VFE: 1.7953206001784565 Energy of Supercell: -1905.120957301867 Unrelaxed Cell Volume: 4807.284528132868 Current Relaxed Cell Volume: 4804.234680281145 Current Relaxation Volume: 3.049847851722916 Current Cell: [[ 1.50804802e+01 0.00000000e+00 0.00000000e+00] [-7.53310184e+00 1.30291592e+01 0.00000000e+00] [ 1.18615533e-04 -3.21398460e-05 2.44507763e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:02:17 -1898.915634 0.007972 FIRE: 1 12:02:17 -1898.915597 0.007336 FIRE: 2 12:02:17 -1898.915579 0.006163 FIRE: 3 12:02:17 -1898.915512 0.004652 FIRE: 4 12:02:17 -1898.915659 0.003082 FIRE: 5 12:02:17 -1898.915681 0.002424 FIRE: 6 12:02:17 -1898.915602 0.002650 FIRE: 7 12:02:17 -1898.915626 0.002274 FIRE: 8 12:02:17 -1898.915629 0.001413 FIRE: 9 12:02:17 -1898.915629 0.001371 FIRE: 10 12:02:17 -1898.915629 0.001289 FIRE: 11 12:02:17 -1898.915629 0.001170 FIRE: 12 12:02:17 -1898.915630 0.001020 FIRE: 13 12:02:17 -1898.915630 0.000930 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.794601 Iterations: 525 Function evaluations: 981 Current VFE: 1.7946006918823514 Energy of Supercell: -1905.120957301867 Unrelaxed Cell Volume: 4807.284528132868 Current Relaxed Cell Volume: 4804.600785833657 Current Relaxation Volume: 2.6837422992111897 Current Cell: [[ 1.50803787e+01 0.00000000e+00 0.00000000e+00] [-7.53704543e+00 1.30305029e+01 0.00000000e+00] [ 1.31987105e-04 -3.19192408e-05 2.44502825e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 12:02:23 -1898.916354 0.001762 FIRE: 1 12:02:23 -1898.916267 0.001670 FIRE: 2 12:02:23 -1898.916271 0.001498 FIRE: 3 12:02:23 -1898.916217 0.001274 FIRE: 4 12:02:23 -1898.916163 0.001030 FIRE: 5 12:02:23 -1898.916079 0.000937 Relaxation Completed. Steps: 5 Cell Size Relaxation... Current VFE: 1.7946370993356595 Energy of Supercell: -1905.120957301867 Unrelaxed Cell Volume: 4807.284528132868 Current Relaxed Cell Volume: 4804.771521471597 Current Relaxation Volume: 2.5130066612709925 Current Cell: [[ 1.50805691e+01 0.00000000e+00 0.00000000e+00] [-7.53874328e+00 1.30308161e+01 0.00000000e+00] [ 1.24527275e-04 -3.42766562e-05 2.44502551e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 12:02:31 -1898.916318 0.001397 FIRE: 1 12:02:31 -1898.916230 0.001347 FIRE: 2 12:02:31 -1898.916234 0.001253 FIRE: 3 12:02:31 -1898.916238 0.001123 FIRE: 4 12:02:31 -1898.916183 0.000965 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.794710 Iterations: 592 Function evaluations: 1087 Current VFE: 1.7947104351042071 Energy of Supercell: -1905.120957301867 Unrelaxed Cell Volume: 4807.284528132868 Current Relaxed Cell Volume: 4804.845739844883 Current Relaxation Volume: 2.438788287985517 Current Cell: [[ 1.50811096e+01 0.00000000e+00 0.00000000e+00] [-7.53954347e+00 1.30306774e+01 0.00000000e+00] [ 1.25980166e-04 -3.66173797e-05 2.44500166e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 12:02:37 -1898.916245 0.001178 FIRE: 1 12:02:37 -1898.916246 0.001146 FIRE: 2 12:02:37 -1898.916248 0.001083 FIRE: 3 12:02:37 -1898.916250 0.000993 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.794696 Iterations: 514 Function evaluations: 978 Current VFE: 1.794695696816234 Energy of Supercell: -1905.120957301867 Unrelaxed Cell Volume: 4807.284528132868 Current Relaxed Cell Volume: 4804.8922774798175 Current Relaxation Volume: 2.3922506530507235 Current Cell: [[ 1.50811435e+01 0.00000000e+00 0.00000000e+00] [-7.53962564e+00 1.30306802e+01 0.00000000e+00] [ 1.65259266e-04 -3.69115345e-05 2.44501933e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax FIRE: 0 12:02:43 -1898.916259 0.001020 FIRE: 1 12:02:43 -1898.916200 0.000992 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.794688 Iterations: 547 Function evaluations: 1029 Current VFE: 1.7946884414991473 Energy of Supercell: -1905.120957301867 Unrelaxed Cell Volume: 4807.284528132868 Current Relaxed Cell Volume: 4804.880477697691 Current Relaxation Volume: 2.4040504351769414 Current Cell: [[ 1.50809533e+01 0.00000000e+00 0.00000000e+00] [-7.53985550e+00 1.30307598e+01 0.00000000e+00] [ 1.52362377e-04 -3.84519687e-05 2.44502921e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax FIRE: 0 12:02:50 -1898.916267 0.001106 FIRE: 1 12:02:50 -1898.916208 0.001073 FIRE: 2 12:02:50 -1898.916210 0.001007 FIRE: 3 12:02:50 -1898.916212 0.000914 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.794691 Iterations: 493 Function evaluations: 904 Current VFE: 1.7946910705347818 Energy of Supercell: -1905.120957301867 Unrelaxed Cell Volume: 4807.284528132868 Current Relaxed Cell Volume: 4804.802031613308 Current Relaxation Volume: 2.4824965195603 Current Cell: [[ 1.50811637e+01 0.00000000e+00 0.00000000e+00] [-7.53923284e+00 1.30305115e+01 0.00000000e+00] [ 1.53812308e-04 -3.88791174e-05 2.44500178e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax FIRE: 0 12:02:55 -1898.916264 0.000758 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.794691 Iterations: 350 Function evaluations: 702 Step Time Energy fmax FIRE: 0 12:03:00 -1898.916264 0.000757 FIRE: 1 12:03:00 -1898.916264 0.000737 FIRE: 2 12:03:00 -1898.916265 0.000698 FIRE: 3 12:03:00 -1898.916265 0.000641 FIRE: 4 12:03:00 -1898.916266 0.000571 FIRE: 5 12:03:00 -1898.916266 0.000503 FIRE: 6 12:03:00 -1898.916267 0.000435 FIRE: 7 12:03:00 -1898.916267 0.000346 FIRE: 8 12:03:00 -1898.916267 0.000226 FIRE: 9 12:03:00 -1898.916267 0.000142 FIRE: 10 12:03:00 -1898.916267 0.000138 FIRE: 11 12:03:00 -1898.916267 0.000132 FIRE: 12 12:03:00 -1898.916267 0.000124 FIRE: 13 12:03:00 -1898.916267 0.000120 FIRE: 14 12:03:00 -1898.916267 0.000114 FIRE: 15 12:03:00 -1898.916268 0.000108 FIRE: 16 12:03:00 -1898.916268 0.000102 FIRE: 17 12:03:00 -1898.916268 0.000102 FIRE: 18 12:03:00 -1898.916268 0.000098 FIRE: 19 12:03:00 -1898.916268 0.000089 FIRE: 20 12:03:00 -1898.916268 0.000076 Optimization terminated successfully. Current function value: 1.794565 Iterations: 321 Function evaluations: 677 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7945652720115959 Vacancy Formation Energy (unrelaxed): 1.8983913708955242 Unrelaxed Cell Volume: 4807.284528132868 Relaxed Cell Volume: 4804.802031613308 Relaxation Volume: 2.4824965195603 Relaxed Cell Vector: [15.08112005957664, -7.540040229215897, 13.030760099654767, 0.00015172912690537631, -4.0287309371058925e-05, 24.44997366347326] Unrelaxed Cell Vector: [15.035860111378126, -7.517930055689063, 13.021436824202576, 0.0, 0.0, 24.553456744495637] Relaxed Cell: [[ 1.50811201e+01 0.00000000e+00 0.00000000e+00] [-7.54004023e+00 1.30307601e+01 0.00000000e+00] [ 1.51729127e-04 -4.02873094e-05 2.44499737e+01]] Unrelaxed Cell: [[15.03586011 0. 0. ] [-7.51793006 13.02143682 0. ] [ 0. 0. 24.55345674]] Supercell Size: 7 Unrelaxed Cell: [[17.5418368 0. 0. ] [-8.7709184 15.19167629 0. ] [ 0. 0. 28.64569954]] Unrelaxed Cell Vector: [17.541836796607814, -8.770918398303907, 15.191676294903004, 0.0, 0.0, 28.64569953524491] Unrelaxed Cell Energy: -3025.2615201608396 Energy of Unrelaxed Cell With Vacancy: -3025.2615201608396 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:03:04 -3018.953127 0.296714 FIRE: 1 12:03:04 -3018.947844 0.268571 FIRE: 2 12:03:04 -3018.960130 0.214089 FIRE: 3 12:03:04 -3018.970118 0.141194 FIRE: 4 12:03:04 -3018.974069 0.063471 FIRE: 5 12:03:04 -3018.977459 0.060703 FIRE: 6 12:03:04 -3018.977433 0.059167 FIRE: 7 12:03:04 -3018.976269 0.056145 FIRE: 8 12:03:04 -3018.975327 0.051745 FIRE: 9 12:03:04 -3018.975225 0.046126 FIRE: 10 12:03:04 -3018.971929 0.039538 FIRE: 11 12:03:04 -3018.972496 0.033048 FIRE: 12 12:03:04 -3018.971495 0.026141 FIRE: 13 12:03:04 -3018.971099 0.020805 FIRE: 14 12:03:04 -3018.968415 0.028058 FIRE: 15 12:03:04 -3018.967413 0.033254 FIRE: 16 12:03:04 -3018.966739 0.034525 FIRE: 17 12:03:04 -3018.965016 0.030641 FIRE: 18 12:03:04 -3018.963274 0.021041 FIRE: 19 12:03:04 -3018.962776 0.009577 FIRE: 20 12:03:04 -3018.962793 0.009390 FIRE: 21 12:03:04 -3018.962826 0.009021 FIRE: 22 12:03:04 -3018.962872 0.008478 FIRE: 23 12:03:04 -3018.962569 0.007775 FIRE: 24 12:03:04 -3018.961555 0.006929 FIRE: 25 12:03:04 -3018.959469 0.005961 FIRE: 26 12:03:04 -3018.959166 0.004901 FIRE: 27 12:03:04 -3018.960649 0.003664 FIRE: 28 12:03:04 -3018.961410 0.004075 FIRE: 29 12:03:04 -3018.958944 0.004958 FIRE: 30 12:03:04 -3018.959328 0.005279 FIRE: 31 12:03:04 -3018.957202 0.004805 FIRE: 32 12:03:04 -3018.955071 0.003552 FIRE: 33 12:03:04 -3018.955083 0.003432 FIRE: 34 12:03:04 -3018.953303 0.003367 FIRE: 35 12:03:04 -3018.953305 0.003307 FIRE: 36 12:03:04 -3018.953310 0.003187 FIRE: 37 12:03:04 -3018.953675 0.003011 FIRE: 38 12:03:04 -3018.954041 0.002784 FIRE: 39 12:03:04 -3018.953694 0.002511 FIRE: 40 12:03:04 -3018.953346 0.002199 FIRE: 41 12:03:04 -3018.953356 0.001858 FIRE: 42 12:03:04 -3018.952651 0.001680 FIRE: 43 12:03:04 -3018.952661 0.001550 FIRE: 44 12:03:04 -3018.953027 0.001319 FIRE: 45 12:03:04 -3018.953749 0.001249 FIRE: 46 12:03:04 -3018.953753 0.001015 FIRE: 47 12:03:04 -3018.954113 0.001252 FIRE: 48 12:03:04 -3018.954113 0.001231 FIRE: 49 12:03:04 -3018.954113 0.001189 FIRE: 50 12:03:04 -3018.954114 0.001127 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.784862 Iterations: 553 Function evaluations: 1027 Current VFE: 1.7848621458538219 Energy of Supercell: -3025.2615201608396 Unrelaxed Cell Volume: 7633.789783099866 Current Relaxed Cell Volume: 7621.934907167005 Current Relaxation Volume: 11.854875932861432 Current Cell: [[ 1.75827309e+01 0.00000000e+00 0.00000000e+00] [-8.76878447e+00 1.51912749e+01 0.00000000e+00] [ 1.65378964e-04 1.35630378e-04 2.85354472e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:03:13 -3019.066656 0.020798 FIRE: 1 12:03:13 -3019.067121 0.018775 FIRE: 2 12:03:13 -3019.068107 0.016292 FIRE: 3 12:03:13 -3019.068811 0.013389 FIRE: 4 12:03:13 -3019.069026 0.010392 FIRE: 5 12:03:13 -3019.068661 0.008322 FIRE: 6 12:03:13 -3019.068087 0.009878 FIRE: 7 12:03:13 -3019.066276 0.009184 FIRE: 8 12:03:13 -3019.064411 0.005724 FIRE: 9 12:03:13 -3019.064413 0.005616 FIRE: 10 12:03:13 -3019.064417 0.005405 FIRE: 11 12:03:13 -3019.064421 0.005096 FIRE: 12 12:03:13 -3019.064427 0.004698 FIRE: 13 12:03:13 -3019.064434 0.004223 FIRE: 14 12:03:13 -3019.064441 0.003684 FIRE: 15 12:03:13 -3019.064448 0.003097 FIRE: 16 12:03:13 -3019.064455 0.002411 FIRE: 17 12:03:13 -3019.064462 0.001696 FIRE: 18 12:03:13 -3019.064469 0.001612 FIRE: 19 12:03:13 -3019.064385 0.001465 FIRE: 20 12:03:13 -3019.064299 0.001493 FIRE: 21 12:03:13 -3019.064300 0.001633 FIRE: 22 12:03:13 -3019.064300 0.001597 FIRE: 23 12:03:13 -3019.064300 0.001527 FIRE: 24 12:03:13 -3019.064300 0.001425 FIRE: 25 12:03:13 -3019.064301 0.001294 FIRE: 26 12:03:13 -3019.064301 0.001177 FIRE: 27 12:03:13 -3019.064301 0.001085 FIRE: 28 12:03:13 -3019.064302 0.000986 Relaxation Completed. Steps: 28 Cell Size Relaxation... Current VFE: 1.7690280014198834 Energy of Supercell: -3025.2615201608396 Unrelaxed Cell Volume: 7633.789783099866 Current Relaxed Cell Volume: 7619.233490939958 Current Relaxation Volume: 14.55629215990848 Current Cell: [[ 1.75613477e+01 0.00000000e+00 0.00000000e+00] [-8.75404672e+00 1.52032682e+01 0.00000000e+00] [ 1.63317774e-04 1.37836541e-04 2.85375367e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:03:24 -3019.082460 0.009443 FIRE: 1 12:03:24 -3019.082547 0.008898 FIRE: 2 12:03:24 -3019.082156 0.007894 FIRE: 3 12:03:24 -3019.078558 0.006598 FIRE: 4 12:03:24 -3019.074935 0.005208 FIRE: 5 12:03:24 -3019.073887 0.004364 FIRE: 6 12:03:24 -3019.072979 0.004069 FIRE: 7 12:03:24 -3019.072233 0.003687 FIRE: 8 12:03:24 -3019.071517 0.002513 FIRE: 9 12:03:24 -3019.071517 0.002480 FIRE: 10 12:03:24 -3019.071518 0.002415 FIRE: 11 12:03:24 -3019.071519 0.002319 FIRE: 12 12:03:24 -3019.071520 0.002192 FIRE: 13 12:03:24 -3019.071521 0.002038 FIRE: 14 12:03:24 -3019.071522 0.001859 FIRE: 15 12:03:24 -3019.071553 0.001659 FIRE: 16 12:03:24 -3019.071554 0.001417 FIRE: 17 12:03:24 -3019.071585 0.001131 FIRE: 18 12:03:24 -3019.071587 0.000848 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.773329 Iterations: 540 Function evaluations: 995 Current VFE: 1.7733288560225446 Energy of Supercell: -3025.2615201608396 Unrelaxed Cell Volume: 7633.789783099866 Current Relaxed Cell Volume: 7624.890537972657 Current Relaxation Volume: 8.899245127209724 Current Cell: [[ 1.75726129e+01 0.00000000e+00 0.00000000e+00] [-8.74375687e+00 1.52074100e+01 0.00000000e+00] [ 1.65000237e-04 1.33340016e-04 2.85326440e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 12:03:33 -3019.078189 0.007589 FIRE: 1 12:03:33 -3019.078240 0.007058 FIRE: 2 12:03:33 -3019.078514 0.006094 FIRE: 3 12:03:33 -3019.078757 0.004884 FIRE: 4 12:03:33 -3019.079278 0.003671 FIRE: 5 12:03:33 -3019.079790 0.002659 FIRE: 6 12:03:33 -3019.080304 0.002662 FIRE: 7 12:03:33 -3019.080628 0.002495 FIRE: 8 12:03:33 -3019.080902 0.001521 FIRE: 9 12:03:33 -3019.080903 0.001500 FIRE: 10 12:03:33 -3019.080903 0.001459 FIRE: 11 12:03:33 -3019.080904 0.001398 FIRE: 12 12:03:33 -3019.080904 0.001320 FIRE: 13 12:03:33 -3019.080905 0.001226 FIRE: 14 12:03:33 -3019.080906 0.001118 FIRE: 15 12:03:33 -3019.080907 0.000996 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.769244 Iterations: 350 Function evaluations: 704 Current VFE: 1.7692440403980072 Energy of Supercell: -3025.2615201608396 Unrelaxed Cell Volume: 7633.789783099866 Current Relaxed Cell Volume: 7626.57877948778 Current Relaxation Volume: 7.2110036120866425 Current Cell: [[ 1.75768217e+01 0.00000000e+00 0.00000000e+00] [-8.74570045e+00 1.52079144e+01 0.00000000e+00] [ 1.61666129e-04 1.35392518e-04 2.85311813e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 12:03:39 -3019.082274 0.001656 FIRE: 1 12:03:39 -3019.082246 0.001548 FIRE: 2 12:03:39 -3019.082249 0.001348 FIRE: 3 12:03:39 -3019.082193 0.001085 FIRE: 4 12:03:39 -3019.082198 0.000889 Relaxation Completed. Steps: 4 Cell Size Relaxation... Current VFE: 1.7690692361297806 Energy of Supercell: -3025.2615201608396 Unrelaxed Cell Volume: 7633.789783099866 Current Relaxed Cell Volume: 7626.5972639670545 Current Relaxation Volume: 7.192519132811867 Current Cell: [[ 1.75767268e+01 0.00000000e+00 0.00000000e+00] [-8.74646460e+00 1.52080167e+01 0.00000000e+00] [ 1.72182003e-04 1.32871251e-04 2.85312127e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 12:03:49 -3019.082449 0.000903 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.769048 Iterations: 596 Function evaluations: 1109 Current VFE: 1.769048371660574 Energy of Supercell: -3025.2615201608396 Unrelaxed Cell Volume: 7633.789783099866 Current Relaxed Cell Volume: 7626.555069406023 Current Relaxation Volume: 7.234713693843332 Current Cell: [[ 1.75767448e+01 0.00000000e+00 0.00000000e+00] [-8.74658180e+00 1.52080084e+01 0.00000000e+00] [ 2.67958549e-04 1.35579924e-04 2.85310411e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax FIRE: 0 12:03:58 -3019.082470 0.000934 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.769048 Iterations: 426 Function evaluations: 824 Step Time Energy fmax FIRE: 0 12:04:05 -3019.082470 0.000925 FIRE: 1 12:04:05 -3019.082381 0.000885 FIRE: 2 12:04:05 -3019.082383 0.000807 FIRE: 3 12:04:05 -3019.082237 0.000702 FIRE: 4 12:04:05 -3019.082090 0.000682 FIRE: 5 12:04:05 -3019.081974 0.000608 FIRE: 6 12:04:05 -3019.081976 0.000485 FIRE: 7 12:04:05 -3019.081858 0.000417 FIRE: 8 12:04:05 -3019.081621 0.000326 FIRE: 9 12:04:05 -3019.081412 0.000264 FIRE: 10 12:04:05 -3019.081412 0.000254 FIRE: 11 12:04:05 -3019.081412 0.000234 FIRE: 12 12:04:05 -3019.081412 0.000206 FIRE: 13 12:04:05 -3019.081412 0.000174 FIRE: 14 12:04:05 -3019.081412 0.000164 FIRE: 15 12:04:05 -3019.081412 0.000154 FIRE: 16 12:04:05 -3019.081412 0.000143 FIRE: 17 12:04:05 -3019.081412 0.000128 FIRE: 18 12:04:05 -3019.081413 0.000110 FIRE: 19 12:04:05 -3019.081413 0.000093 FIRE: 20 12:04:05 -3019.081413 0.000092 Optimization terminated successfully. Current function value: 1.769049 Iterations: 533 Function evaluations: 1039 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.7690494443122589 Vacancy Formation Energy (unrelaxed): 1.898391370896661 Unrelaxed Cell Volume: 7633.789783099866 Relaxed Cell Volume: 7626.555069406023 Relaxation Volume: 7.234713693843332 Relaxed Cell Vector: [17.575501472371563, -8.745515960515515, 15.208798397618642, 0.00027801529885932043, 0.00012695685962694597, 28.530509622764924] Unrelaxed Cell Vector: [17.541836796607814, -8.770918398303907, 15.191676294903004, 0.0, 0.0, 28.64569953524491] Relaxed Cell: [[ 1.75755015e+01 0.00000000e+00 0.00000000e+00] [-8.74551596e+00 1.52087984e+01 0.00000000e+00] [ 2.78015299e-04 1.26956860e-04 2.85305096e+01]] Unrelaxed Cell: [[17.5418368 0. 0. ] [-8.7709184 15.19167629 0. ] [ 0. 0. 28.64569954]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8983913708939326, 1.8983913708955242, 1.898391370896661] Formation Energy By Size: [1.804754979198833, 1.7945652720115959, 1.7690494443122589] Relaxation Volume By Size: [8.90792809003824, 2.4824965195603, 7.234713693843332] [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: [1.89839137 1.89839137] Fitting Results: (array([ 1.89839137e+00, -4.72280360e-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: [1.80475498 1.79456527] Fitting Results: (array([1.78056842, 3.02331971]), 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: [8.90792809 2.48249652] Fitting Results: (array([ -6.34364575, 1906.4467297 ]), 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: [1.89839137 1.89839137] Fitting Results: (array([ 1.89839137e+00, -6.63144151e-10]), 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: [1.79456527 1.76904944] Fitting Results: (array([ 1.72565245, 14.88517041]), 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: [2.48249652 7.23471369] Fitting Results: (array([ 15.31722479, -2772.30130715]), 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: [1.89839137 1.89839137 1.89839137] Fitting Results: (array([ 1.89839137e+00, -5.27795929e-10]), array([3.02651401e-26]), 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: [1.80475498 1.79456527 1.76904944] Fitting Results: (array([1.75594972, 6.46638786]), array([0.00011697]), 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: [8.90792809 2.48249652 7.23471369] Fitting Results: (array([ 3.36686992, 548.37464399]), array([18.19851949]), 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: [1.89839137 1.89839137 1.89839137] Fitting Results: (array([ 1.89839137e+00, -1.68653902e-09, 4.93973783e-09]), 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: [1.80475498 1.79456527 1.76904944] Fitting Results: (array([ 1.66807925, 78.5035565 , -307.09544922]), 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: [8.90792809 2.48249652 7.23471369] Fitting Results: (array([ 3.80262020e+01, -2.78657211e+04, 1.21129684e+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: [1.89839137 1.89839137 1.89839137] Fitting Results: (array([ 1.89839137e+00, -1.13002758e-09, 1.15800120e-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: [1.80475498 1.79456527 1.76904944] Fitting Results: (array([ 1.68387715, 43.90614749, -719.91046972]), 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: [8.90792809 2.48249652 7.23471369] Fitting Results: (array([ 3.17949306e+01, -1.42192368e+04, 2.83959037e+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: [1.89839137 1.89839137 1.89839137] Fitting Results: (array([ 1.89839137e+00, -9.46350635e-10, 3.75258564e-08]), 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: [1.80475498 1.79456527 1.76904944] Fitting Results: (array([ 1.69416393e+00, 3.24872520e+01, -2.33292132e+03]), 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: [8.90792809 2.48249652 7.23471369] Fitting Results: (array([ 2.77374487e+01, -9.71520649e+03, 9.20189551e+05]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.8983913708977107, 1.8983913708985947], [1.8983913708981077], [1.89839137089952], [1.8983913708992664], [1.8983913708991016]] Formation Energy Fits By Size: [[1.7805684214796766, 1.7256524460204734], [1.7559497230286896], [1.6680792459422766], [1.6838771496007516], [1.6941639279819403]] Relaxation Volume Fits By Size: [[-6.343645747579725, 15.317224793411324], [3.3668699188621347], [38.02620197348258], [31.79493059746014], [27.737448727465768]] [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" 1.8983913708985947 "source-unit" "eV" "source-std-uncert-value" 1.072651684808478e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.5059766852296876 "source-unit" "angstrom" } "host-b" { "source-value" 2.5059766852296876 "source-unit" "angstrom" } "host-c" { "source-value" 4.092242790749273 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.410002215976838 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.5059766852296876 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5059766852296876 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.092242790749273 "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" [ "Co" ] } } { "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" 1.7256524460204734 "source-unit" "eV" "source-std-uncert-value" 0.057573200088189114 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.5059766852296876 "source-unit" "angstrom" } "host-b" { "source-value" 2.5059766852296876 "source-unit" "angstrom" } "host-c" { "source-value" 4.092242790749273 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.410002215976838 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.5059766852296876 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5059766852296876 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.092242790749273 "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" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 15.317224793411324 "source-unit" "angstrom^3" "source-std-uncert-value" 22.71077061505382 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.5059766852296876 "source-unit" "angstrom" } "host-b" { "source-value" 2.5059766852296876 "source-unit" "angstrom" } "host-c" { "source-value" 4.092242790749273 "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" [ "Co" ] } } ]