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: Sc hcp LennardJones612_UniversalShifted__MO_959249795837_002 [3.29050917518, 5.65958495497] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.45254588 0. 0. ] [-8.22627294 14.24832269 0. ] [ 0. 0. 28.29792477]] Unrelaxed Cell Vector: [16.4525458759, -8.22627293795, 14.248322685458296, 0.0, 0.0, 28.29792477485] Unrelaxed Cell Energy: -3384.30541926 Energy of Unrelaxed Cell With Vacancy: -3384.30541926 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:42:42 -3357.230976 1.5901 FIRE: 1 23:42:42 -3357.351554 0.6731 FIRE: 2 23:42:42 -3357.381948 0.4879 FIRE: 3 23:42:42 -3357.393314 0.3938 FIRE: 4 23:42:42 -3357.407421 0.2239 FIRE: 5 23:42:42 -3357.414337 0.1322 FIRE: 6 23:42:42 -3357.412572 0.2760 FIRE: 7 23:42:42 -3357.413307 0.2621 FIRE: 8 23:42:42 -3357.414630 0.2350 FIRE: 9 23:42:42 -3357.416279 0.1964 FIRE: 10 23:42:42 -3357.417947 0.1486 FIRE: 11 23:42:42 -3357.419351 0.1100 FIRE: 12 23:42:42 -3357.420323 0.0989 FIRE: 13 23:42:42 -3357.420873 0.0871 FIRE: 14 23:42:42 -3357.421219 0.0981 FIRE: 15 23:42:42 -3357.421616 0.1186 FIRE: 16 23:42:42 -3357.422345 0.1191 FIRE: 17 23:42:42 -3357.423535 0.1076 FIRE: 18 23:42:42 -3357.425005 0.0796 FIRE: 19 23:42:42 -3357.426245 0.0474 FIRE: 20 23:42:42 -3357.426774 0.0642 FIRE: 21 23:42:42 -3357.426817 0.0605 FIRE: 22 23:42:42 -3357.426895 0.0533 FIRE: 23 23:42:42 -3357.426993 0.0431 FIRE: 24 23:42:42 -3357.427094 0.0305 FIRE: 25 23:42:42 -3357.427184 0.0239 FIRE: 26 23:42:42 -3357.427253 0.0224 FIRE: 27 23:42:42 -3357.427304 0.0208 FIRE: 28 23:42:42 -3357.427350 0.0217 FIRE: 29 23:42:42 -3357.427406 0.0291 FIRE: 30 23:42:42 -3357.427486 0.0314 FIRE: 31 23:42:42 -3357.427594 0.0274 FIRE: 32 23:42:42 -3357.427713 0.0167 FIRE: 33 23:42:42 -3357.427808 0.0114 FIRE: 34 23:42:42 -3357.427864 0.0166 FIRE: 35 23:42:42 -3357.427908 0.0206 FIRE: 36 23:42:42 -3357.427961 0.0173 FIRE: 37 23:42:42 -3357.427992 0.0130 FIRE: 38 23:42:42 -3357.427995 0.0117 FIRE: 39 23:42:42 -3357.428000 0.0093 FIRE: 40 23:42:42 -3357.428005 0.0061 FIRE: 41 23:42:42 -3357.428011 0.0055 FIRE: 42 23:42:42 -3357.428015 0.0049 FIRE: 43 23:42:42 -3357.428018 0.0047 FIRE: 44 23:42:42 -3357.428020 0.0066 FIRE: 45 23:42:42 -3357.428023 0.0070 FIRE: 46 23:42:42 -3357.428026 0.0058 FIRE: 47 23:42:42 -3357.428028 0.0032 FIRE: 48 23:42:42 -3357.428028 0.0019 FIRE: 49 23:42:42 -3357.428028 0.0018 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -38.325552 Iterations: 223 Function evaluations: 457 Current VFE: -38.3255518299 Energy of Supercell: -3384.30541926 Unrelaxed Cell Volume: 6633.6329919 Current Relaxed Cell Volume: 6391.50680308 Current Relaxation Volume: 242.126188821 Current Cell: [[ 1.65323153e+01 0.00000000e+00 0.00000000e+00] [-8.26615734e+00 1.43174053e+01 0.00000000e+00] [ 1.08227301e-04 6.93785189e-05 2.70025796e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:42:53 -3409.093749 1.3830 FIRE: 1 23:42:53 -3409.185919 0.6503 FIRE: 2 23:42:53 -3409.227924 0.5016 FIRE: 3 23:42:53 -3409.235882 0.3768 FIRE: 4 23:42:53 -3409.246087 0.2775 FIRE: 5 23:42:53 -3409.252457 0.2020 FIRE: 6 23:42:53 -3409.254507 0.2964 FIRE: 7 23:42:53 -3409.255133 0.2808 FIRE: 8 23:42:53 -3409.256264 0.2509 FIRE: 9 23:42:53 -3409.257687 0.2097 FIRE: 10 23:42:53 -3409.259155 0.1623 FIRE: 11 23:42:53 -3409.260461 0.1178 FIRE: 12 23:42:53 -3409.261501 0.0920 FIRE: 13 23:42:53 -3409.262311 0.0954 FIRE: 14 23:42:53 -3409.263104 0.1131 FIRE: 15 23:42:53 -3409.264046 0.1244 FIRE: 16 23:42:53 -3409.265253 0.1166 FIRE: 17 23:42:53 -3409.266638 0.0844 FIRE: 18 23:42:53 -3409.267841 0.0571 FIRE: 19 23:42:53 -3409.268413 0.0406 FIRE: 20 23:42:53 -3409.268337 0.0773 FIRE: 21 23:42:53 -3409.268388 0.0723 FIRE: 22 23:42:53 -3409.268477 0.0625 FIRE: 23 23:42:53 -3409.268582 0.0487 FIRE: 24 23:42:53 -3409.268679 0.0319 FIRE: 25 23:42:53 -3409.268745 0.0141 FIRE: 26 23:42:53 -3409.268769 0.0135 FIRE: 27 23:42:53 -3409.268757 0.0237 FIRE: 28 23:42:53 -3409.268759 0.0233 FIRE: 29 23:42:53 -3409.268761 0.0226 FIRE: 30 23:42:53 -3409.268765 0.0216 FIRE: 31 23:42:53 -3409.268769 0.0202 FIRE: 32 23:42:53 -3409.268774 0.0186 FIRE: 33 23:42:53 -3409.268779 0.0168 FIRE: 34 23:42:53 -3409.268785 0.0147 FIRE: 35 23:42:53 -3409.268791 0.0124 FIRE: 36 23:42:53 -3409.268796 0.0099 FIRE: 37 23:42:53 -3409.268801 0.0076 FIRE: 38 23:42:53 -3409.268805 0.0065 FIRE: 39 23:42:53 -3409.268808 0.0073 FIRE: 40 23:42:53 -3409.268811 0.0091 FIRE: 41 23:42:53 -3409.268813 0.0105 FIRE: 42 23:42:53 -3409.268816 0.0110 FIRE: 43 23:42:53 -3409.268820 0.0100 FIRE: 44 23:42:53 -3409.268825 0.0073 FIRE: 45 23:42:53 -3409.268829 0.0034 FIRE: 46 23:42:53 -3409.268829 0.0034 FIRE: 47 23:42:53 -3409.268829 0.0033 FIRE: 48 23:42:53 -3409.268829 0.0031 FIRE: 49 23:42:53 -3409.268829 0.0027 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -38.501259 Iterations: 174 Function evaluations: 387 Current VFE: -38.5012591745 Energy of Supercell: -3384.30541926 Unrelaxed Cell Volume: 6633.6329919 Current Relaxed Cell Volume: 6390.89586791 Current Relaxation Volume: 242.737123988 Current Cell: [[ 1.65328035e+01 0.00000000e+00 0.00000000e+00] [-8.26640164e+00 1.43178279e+01 0.00000000e+00] [ 1.08353746e-04 7.10264678e-05 2.69984045e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:43:00 -3409.269457 0.0053 FIRE: 1 23:43:00 -3409.269459 0.0032 FIRE: 2 23:43:00 -3409.269461 0.0017 FIRE: 3 23:43:00 -3409.269461 0.0026 FIRE: 4 23:43:00 -3409.269461 0.0022 FIRE: 5 23:43:00 -3409.269462 0.0015 FIRE: 6 23:43:00 -3409.269462 0.0006 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: -38.501264 Iterations: 306 Function evaluations: 569 Current VFE: -38.5012643249 Energy of Supercell: -3384.30541926 Unrelaxed Cell Volume: 6633.6329919 Current Relaxed Cell Volume: 6390.89483958 Current Relaxation Volume: 242.738152319 Current Cell: [[ 1.65328083e+01 0.00000000e+00 0.00000000e+00] [-8.26640401e+00 1.43178318e+01 0.00000000e+00] [ 1.05057435e-06 -7.86668912e-08 2.69983849e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 23:43:12 -3409.269462 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -38.501264 Iterations: 154 Function evaluations: 337 Step Time Energy fmax FIRE: 0 23:43:20 -3409.269462 0.0007 FIRE: 1 23:43:20 -3409.269462 0.0004 FIRE: 2 23:43:20 -3409.269462 0.0002 FIRE: 3 23:43:20 -3409.269462 0.0004 FIRE: 4 23:43:20 -3409.269462 0.0004 FIRE: 5 23:43:20 -3409.269462 0.0003 FIRE: 6 23:43:20 -3409.269462 0.0002 FIRE: 7 23:43:20 -3409.269462 0.0001 FIRE: 8 23:43:20 -3409.269462 0.0001 FIRE: 9 23:43:20 -3409.269462 0.0001 FIRE: 10 23:43:20 -3409.269462 0.0001 FIRE: 11 23:43:20 -3409.269462 0.0001 FIRE: 12 23:43:20 -3409.269462 0.0001 FIRE: 13 23:43:20 -3409.269462 0.0001 FIRE: 14 23:43:20 -3409.269462 0.0001 FIRE: 15 23:43:20 -3409.269462 0.0000 FIRE: 16 23:43:20 -3409.269462 0.0000 FIRE: 17 23:43:20 -3409.269462 0.0000 FIRE: 18 23:43:20 -3409.269462 0.0000 FIRE: 19 23:43:20 -3409.269462 0.0000 Optimization terminated successfully. Current function value: -38.501264 Iterations: 203 Function evaluations: 462 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -38.5012644921 Vacancy Formation Energy (unrelaxed): 13.5372216771 Unrelaxed Cell Volume: 6633.6329919 Relaxed Cell Volume: 6390.89483958 Relaxation Volume: 242.738152319 Relaxed Cell Vector: [16.532807511044417, -8.266404016566533, 14.317831119522122, 1.083075735578576e-06, -7.758420704741367e-08, 26.998386919981865] Unrelaxed Cell Vector: [16.4525458759, -8.22627293795, 14.248322685458296, 0.0, 0.0, 28.29792477485] Relaxed Cell: [[ 1.65328075e+01 0.00000000e+00 0.00000000e+00] [-8.26640402e+00 1.43178311e+01 0.00000000e+00] [ 1.08307574e-06 -7.75842070e-08 2.69983869e+01]] Unrelaxed Cell: [[16.45254588 0. 0. ] [-8.22627294 14.24832269 0. ] [ 0. 0. 28.29792477]] Supercell Size: 6 Unrelaxed Cell: [[19.74305505 0. 0. ] [-9.87152753 17.09798722 0. ] [ 0. 0. 33.95750973]] Unrelaxed Cell Vector: [19.74305505108, -9.87152752554, 17.097987222549957, 0.0, 0.0, 33.957509729819996] Unrelaxed Cell Energy: -5848.07976448 Energy of Unrelaxed Cell With Vacancy: -5848.07976448 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:43:35 -5821.005321 1.5901 FIRE: 1 23:43:35 -5821.125965 0.6723 FIRE: 2 23:43:35 -5821.156409 0.4898 FIRE: 3 23:43:35 -5821.168405 0.3831 FIRE: 4 23:43:35 -5821.183768 0.2241 FIRE: 5 23:43:35 -5821.192314 0.1324 FIRE: 6 23:43:35 -5821.191779 0.2965 FIRE: 7 23:43:35 -5821.192496 0.2828 FIRE: 8 23:43:35 -5821.193791 0.2562 FIRE: 9 23:43:35 -5821.195421 0.2182 FIRE: 10 23:43:35 -5821.197094 0.1711 FIRE: 11 23:43:35 -5821.198547 0.1177 FIRE: 12 23:43:35 -5821.199621 0.0988 FIRE: 13 23:43:35 -5821.200322 0.0877 FIRE: 14 23:43:35 -5821.200857 0.0924 FIRE: 15 23:43:35 -5821.201453 0.1023 FIRE: 16 23:43:35 -5821.202358 0.1058 FIRE: 17 23:43:35 -5821.203669 0.1028 FIRE: 18 23:43:35 -5821.205188 0.0815 FIRE: 19 23:43:35 -5821.206440 0.0391 FIRE: 20 23:43:35 -5821.207068 0.0572 FIRE: 21 23:43:35 -5821.207350 0.0804 FIRE: 22 23:43:35 -5821.207450 0.0757 FIRE: 23 23:43:35 -5821.207628 0.0666 FIRE: 24 23:43:36 -5821.207843 0.0537 FIRE: 25 23:43:36 -5821.208052 0.0378 FIRE: 26 23:43:36 -5821.208216 0.0252 FIRE: 27 23:43:36 -5821.208320 0.0235 FIRE: 28 23:43:36 -5821.208376 0.0281 FIRE: 29 23:43:36 -5821.208422 0.0373 FIRE: 30 23:43:36 -5821.208494 0.0413 FIRE: 31 23:43:36 -5821.208619 0.0385 FIRE: 32 23:43:36 -5821.208792 0.0294 FIRE: 33 23:43:36 -5821.208961 0.0165 FIRE: 34 23:43:36 -5821.209060 0.0184 FIRE: 35 23:43:36 -5821.209095 0.0310 FIRE: 36 23:43:36 -5821.209107 0.0295 FIRE: 37 23:43:36 -5821.209129 0.0265 FIRE: 38 23:43:36 -5821.209156 0.0223 FIRE: 39 23:43:36 -5821.209183 0.0171 FIRE: 40 23:43:36 -5821.209206 0.0113 FIRE: 41 23:43:36 -5821.209221 0.0085 FIRE: 42 23:43:36 -5821.209232 0.0103 FIRE: 43 23:43:36 -5821.209241 0.0124 FIRE: 44 23:43:36 -5821.209255 0.0131 FIRE: 45 23:43:36 -5821.209275 0.0122 FIRE: 46 23:43:36 -5821.209301 0.0088 FIRE: 47 23:43:36 -5821.209328 0.0058 FIRE: 48 23:43:36 -5821.209347 0.0063 FIRE: 49 23:43:36 -5821.209359 0.0106 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -76.382649 Iterations: 235 Function evaluations: 472 Current VFE: -76.3826485506 Energy of Supercell: -5848.07976448 Unrelaxed Cell Volume: 11462.91781 Current Relaxed Cell Volume: 11044.747923 Current Relaxation Volume: 418.16988698 Current Cell: [[ 1.98393889e+01 0.00000000e+00 0.00000000e+00] [-9.91969413e+00 1.71814149e+01 0.00000000e+00] [ 1.14174856e-04 6.30834709e-05 3.24017595e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:43:58 -5910.925191 1.3811 FIRE: 1 23:43:58 -5911.017503 0.6482 FIRE: 2 23:43:58 -5911.060412 0.4984 FIRE: 3 23:43:58 -5911.068349 0.3739 FIRE: 4 23:43:58 -5911.078520 0.2758 FIRE: 5 23:43:58 -5911.084838 0.1998 FIRE: 6 23:43:58 -5911.086798 0.2986 FIRE: 7 23:43:58 -5911.087422 0.2830 FIRE: 8 23:43:58 -5911.088550 0.2530 FIRE: 9 23:43:58 -5911.089972 0.2116 FIRE: 10 23:43:58 -5911.091447 0.1639 FIRE: 11 23:43:58 -5911.092772 0.1187 FIRE: 12 23:43:58 -5911.093844 0.0917 FIRE: 13 23:43:58 -5911.094702 0.0943 FIRE: 14 23:43:58 -5911.095562 0.1124 FIRE: 15 23:43:58 -5911.096598 0.1247 FIRE: 16 23:43:58 -5911.097940 0.1183 FIRE: 17 23:43:58 -5911.099522 0.0875 FIRE: 18 23:43:58 -5911.101010 0.0584 FIRE: 19 23:43:58 -5911.101971 0.0380 FIRE: 20 23:43:58 -5911.102362 0.0737 FIRE: 21 23:43:58 -5911.102417 0.0688 FIRE: 22 23:43:58 -5911.102516 0.0593 FIRE: 23 23:43:58 -5911.102636 0.0459 FIRE: 24 23:43:58 -5911.102752 0.0296 FIRE: 25 23:43:58 -5911.102843 0.0153 FIRE: 26 23:43:58 -5911.102897 0.0135 FIRE: 27 23:43:58 -5911.102921 0.0221 FIRE: 28 23:43:58 -5911.102933 0.0334 FIRE: 29 23:43:58 -5911.102937 0.0327 FIRE: 30 23:43:59 -5911.102944 0.0314 FIRE: 31 23:43:59 -5911.102954 0.0295 FIRE: 32 23:43:59 -5911.102967 0.0270 FIRE: 33 23:43:59 -5911.102982 0.0240 FIRE: 34 23:43:59 -5911.102998 0.0205 FIRE: 35 23:43:59 -5911.103014 0.0168 FIRE: 36 23:43:59 -5911.103031 0.0123 FIRE: 37 23:43:59 -5911.103048 0.0083 FIRE: 38 23:43:59 -5911.103064 0.0081 FIRE: 39 23:43:59 -5911.103080 0.0079 FIRE: 40 23:43:59 -5911.103095 0.0096 FIRE: 41 23:43:59 -5911.103111 0.0133 FIRE: 42 23:43:59 -5911.103131 0.0152 FIRE: 43 23:43:59 -5911.103156 0.0147 FIRE: 44 23:43:59 -5911.103186 0.0117 FIRE: 45 23:43:59 -5911.103214 0.0067 FIRE: 46 23:43:59 -5911.103236 0.0053 FIRE: 47 23:43:59 -5911.103248 0.0096 FIRE: 48 23:43:59 -5911.103255 0.0107 FIRE: 49 23:43:59 -5911.103262 0.0067 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -76.561097 Iterations: 199 Function evaluations: 418 Current VFE: -76.5610967592 Energy of Supercell: -5848.07976448 Unrelaxed Cell Volume: 11462.91781 Current Relaxed Cell Volume: 11044.1454847 Current Relaxation Volume: 418.772325281 Current Cell: [[ 1.98397508e+01 0.00000000e+00 0.00000000e+00] [-9.91987579e+00 1.71817285e+01 0.00000000e+00] [ 1.15182259e-04 6.37790701e-05 3.23988096e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:44:19 -5911.103640 0.0055 FIRE: 1 23:44:19 -5911.103646 0.0035 FIRE: 2 23:44:19 -5911.103651 0.0044 FIRE: 3 23:44:19 -5911.103655 0.0012 FIRE: 4 23:44:19 -5911.103652 0.0047 FIRE: 5 23:44:19 -5911.103653 0.0038 FIRE: 6 23:44:19 -5911.103654 0.0024 FIRE: 7 23:44:19 -5911.103655 0.0021 FIRE: 8 23:44:19 -5911.103655 0.0028 FIRE: 9 23:44:19 -5911.103655 0.0026 FIRE: 10 23:44:19 -5911.103655 0.0024 FIRE: 11 23:44:19 -5911.103655 0.0019 FIRE: 12 23:44:19 -5911.103655 0.0015 FIRE: 13 23:44:19 -5911.103655 0.0009 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: -76.561113 Iterations: 324 Function evaluations: 599 Current VFE: -76.5611128874 Energy of Supercell: -5848.07976448 Unrelaxed Cell Volume: 11462.91781 Current Relaxed Cell Volume: 11044.145583 Current Relaxation Volume: 418.772226984 Current Cell: [[ 1.98397557e+01 0.00000000e+00 0.00000000e+00] [-9.91987738e+00 1.71817321e+01 0.00000000e+00] [ 7.64878226e-07 2.07781434e-07 3.23987951e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 23:44:48 -5911.103656 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -76.561113 Iterations: 149 Function evaluations: 333 Step Time Energy fmax FIRE: 0 23:45:05 -5911.103656 0.0009 FIRE: 1 23:45:05 -5911.103656 0.0007 FIRE: 2 23:45:05 -5911.103656 0.0004 FIRE: 3 23:45:05 -5911.103656 0.0001 FIRE: 4 23:45:05 -5911.103656 0.0001 FIRE: 5 23:45:05 -5911.103656 0.0001 FIRE: 6 23:45:05 -5911.103656 0.0000 FIRE: 7 23:45:05 -5911.103656 0.0000 FIRE: 8 23:45:05 -5911.103656 0.0001 FIRE: 9 23:45:05 -5911.103656 0.0001 FIRE: 10 23:45:05 -5911.103656 0.0000 FIRE: 11 23:45:05 -5911.103656 0.0001 FIRE: 12 23:45:05 -5911.103656 0.0001 FIRE: 13 23:45:05 -5911.103656 0.0001 FIRE: 14 23:45:05 -5911.103656 0.0000 FIRE: 15 23:45:05 -5911.103656 0.0000 FIRE: 16 23:45:05 -5911.103656 0.0000 FIRE: 17 23:45:05 -5911.103656 0.0000 FIRE: 18 23:45:05 -5911.103656 0.0000 FIRE: 19 23:45:05 -5911.103656 0.0000 Optimization terminated successfully. Current function value: -76.561113 Iterations: 228 Function evaluations: 488 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -76.5611132437 Vacancy Formation Energy (unrelaxed): 13.537221677 Unrelaxed Cell Volume: 11462.91781 Relaxed Cell Volume: 11044.145583 Relaxation Volume: 418.772226984 Relaxed Cell Vector: [19.83975458747335, -9.91987690372014, 17.18173166683605, 7.835890368293198e-07, 2.072564849249203e-07, 32.398797505233055] Unrelaxed Cell Vector: [19.74305505108, -9.87152752554, 17.097987222549957, 0.0, 0.0, 33.957509729819996] Relaxed Cell: [[ 1.98397546e+01 0.00000000e+00 0.00000000e+00] [-9.91987690e+00 1.71817317e+01 0.00000000e+00] [ 7.83589037e-07 2.07256485e-07 3.23987975e+01]] Unrelaxed Cell: [[19.74305505 0. 0. ] [-9.87152753 17.09798722 0. ] [ 0. 0. 33.95750973]] Supercell Size: 7 Unrelaxed Cell: [[ 23.03356423 0. 0. ] [-11.51678211 19.94765176 0. ] [ 0. 0. 39.61709468]] Unrelaxed Cell Vector: [23.03356422626, -11.51678211313, 19.947651759641616, 0.0, 0.0, 39.61709468479] Unrelaxed Cell Energy: -9286.53407044 Energy of Unrelaxed Cell With Vacancy: -9286.53407044 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:45:26 -9259.459627 1.5901 FIRE: 1 23:45:26 -9259.580285 0.6724 FIRE: 2 23:45:26 -9259.610750 0.4899 FIRE: 3 23:45:27 -9259.622766 0.3814 FIRE: 4 23:45:27 -9259.638264 0.2214 FIRE: 5 23:45:27 -9259.647219 0.1326 FIRE: 6 23:45:27 -9259.647420 0.2965 FIRE: 7 23:45:27 -9259.648162 0.2831 FIRE: 8 23:45:27 -9259.649505 0.2569 FIRE: 9 23:45:27 -9259.651201 0.2196 FIRE: 10 23:45:27 -9259.652953 0.1734 FIRE: 11 23:45:27 -9259.654495 0.1212 FIRE: 12 23:45:27 -9259.655665 0.0989 FIRE: 13 23:45:27 -9259.656471 0.0880 FIRE: 14 23:45:27 -9259.657132 0.1070 FIRE: 15 23:45:27 -9259.657877 0.1183 FIRE: 16 23:45:27 -9259.658950 0.1119 FIRE: 17 23:45:27 -9259.660435 0.0910 FIRE: 18 23:45:27 -9259.662093 0.0692 FIRE: 19 23:45:27 -9259.663395 0.0355 FIRE: 20 23:45:27 -9259.663992 0.0679 FIRE: 21 23:45:27 -9259.664263 0.0931 FIRE: 22 23:45:27 -9259.664374 0.0876 FIRE: 23 23:45:27 -9259.664572 0.0770 FIRE: 24 23:45:27 -9259.664813 0.0620 FIRE: 25 23:45:27 -9259.665049 0.0437 FIRE: 26 23:45:27 -9259.665239 0.0253 FIRE: 27 23:45:27 -9259.665366 0.0239 FIRE: 28 23:45:27 -9259.665443 0.0310 FIRE: 29 23:45:27 -9259.665511 0.0401 FIRE: 30 23:45:27 -9259.665613 0.0437 FIRE: 31 23:45:27 -9259.665780 0.0401 FIRE: 32 23:45:27 -9259.666006 0.0284 FIRE: 33 23:45:27 -9259.666235 0.0129 FIRE: 34 23:45:27 -9259.666387 0.0149 FIRE: 35 23:45:27 -9259.666472 0.0334 FIRE: 36 23:45:27 -9259.666594 0.0393 FIRE: 37 23:45:27 -9259.666785 0.0287 FIRE: 38 23:45:28 -9259.666929 0.0186 FIRE: 39 23:45:28 -9259.666974 0.0296 FIRE: 40 23:45:28 -9259.666994 0.0259 FIRE: 41 23:45:28 -9259.667025 0.0189 FIRE: 42 23:45:28 -9259.667052 0.0097 FIRE: 43 23:45:28 -9259.667064 0.0052 FIRE: 44 23:45:28 -9259.667064 0.0109 FIRE: 45 23:45:28 -9259.667065 0.0106 FIRE: 46 23:45:28 -9259.667067 0.0100 FIRE: 47 23:45:28 -9259.667070 0.0091 FIRE: 48 23:45:28 -9259.667073 0.0080 FIRE: 49 23:45:28 -9259.667076 0.0068 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -129.496088 Iterations: 219 Function evaluations: 454 Current VFE: -129.496087908 Energy of Supercell: -9286.53407044 Unrelaxed Cell Volume: 18202.6889298 Current Relaxed Cell Volume: 17538.8515426 Current Relaxation Volume: 663.837387204 Current Cell: [[ 2.31463442e+01 0.00000000e+00 0.00000000e+00] [-1.15731724e+01 2.00453223e+01 0.00000000e+00] [ 6.17834432e-05 1.15562416e-04 3.78012101e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:45:59 -9402.492937 1.3738 FIRE: 1 23:45:59 -9402.584651 0.6450 FIRE: 2 23:45:59 -9402.627797 0.4986 FIRE: 3 23:45:59 -9402.635744 0.3738 FIRE: 4 23:45:59 -9402.645951 0.2763 FIRE: 5 23:45:59 -9402.652349 0.2014 FIRE: 6 23:45:59 -9402.654424 0.2994 FIRE: 7 23:45:59 -9402.655050 0.2836 FIRE: 8 23:45:59 -9402.656183 0.2536 FIRE: 9 23:45:59 -9402.657613 0.2121 FIRE: 10 23:45:59 -9402.659099 0.1643 FIRE: 11 23:45:59 -9402.660440 0.1191 FIRE: 12 23:45:59 -9402.661535 0.0923 FIRE: 13 23:45:59 -9402.662423 0.0950 FIRE: 14 23:45:59 -9402.663325 0.1131 FIRE: 15 23:46:00 -9402.664417 0.1253 FIRE: 16 23:46:00 -9402.665830 0.1187 FIRE: 17 23:46:00 -9402.667500 0.0876 FIRE: 18 23:46:00 -9402.669103 0.0591 FIRE: 19 23:46:00 -9402.670227 0.0394 FIRE: 20 23:46:00 -9402.670853 0.0732 FIRE: 21 23:46:00 -9402.671289 0.0707 FIRE: 22 23:46:00 -9402.671546 0.0685 FIRE: 23 23:46:00 -9402.671605 0.0650 FIRE: 24 23:46:00 -9402.671710 0.0581 FIRE: 25 23:46:00 -9402.671840 0.0486 FIRE: 26 23:46:00 -9402.671969 0.0371 FIRE: 27 23:46:00 -9402.672080 0.0247 FIRE: 28 23:46:00 -9402.672165 0.0240 FIRE: 29 23:46:00 -9402.672230 0.0276 FIRE: 30 23:46:00 -9402.672293 0.0293 FIRE: 31 23:46:00 -9402.672362 0.0277 FIRE: 32 23:46:00 -9402.672434 0.0221 FIRE: 33 23:46:00 -9402.672491 0.0125 FIRE: 34 23:46:00 -9402.672502 0.0092 FIRE: 35 23:46:00 -9402.672503 0.0089 FIRE: 36 23:46:00 -9402.672506 0.0083 FIRE: 37 23:46:00 -9402.672511 0.0074 FIRE: 38 23:46:00 -9402.672515 0.0064 FIRE: 39 23:46:00 -9402.672519 0.0057 FIRE: 40 23:46:00 -9402.672523 0.0062 FIRE: 41 23:46:00 -9402.672527 0.0064 FIRE: 42 23:46:00 -9402.672530 0.0062 FIRE: 43 23:46:00 -9402.672534 0.0054 FIRE: 44 23:46:00 -9402.672538 0.0040 FIRE: 45 23:46:00 -9402.672542 0.0021 FIRE: 46 23:46:00 -9402.672545 0.0011 FIRE: 47 23:46:00 -9402.672547 0.0026 FIRE: 48 23:46:00 -9402.672547 0.0037 FIRE: 49 23:46:00 -9402.672547 0.0036 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -129.675943 Iterations: 192 Function evaluations: 408 Current VFE: -129.675942818 Energy of Supercell: -9286.53407044 Unrelaxed Cell Volume: 18202.6889298 Current Relaxed Cell Volume: 17538.2500516 Current Relaxation Volume: 664.438878146 Current Cell: [[ 2.31466184e+01 0.00000000e+00 0.00000000e+00] [-1.15733098e+01 2.00455607e+01 0.00000000e+00] [ 6.27695207e-05 1.17063449e-04 3.77990163e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:46:30 -9402.672792 0.0033 FIRE: 1 23:46:30 -9402.672793 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -129.675945 Iterations: 249 Function evaluations: 485 Current VFE: -129.675944879 Energy of Supercell: -9286.53407044 Unrelaxed Cell Volume: 18202.6889298 Current Relaxed Cell Volume: 17538.2497439 Current Relaxation Volume: 664.439185821 Current Cell: [[ 2.31466190e+01 0.00000000e+00 0.00000000e+00] [-1.15733098e+01 2.00455603e+01 0.00000000e+00] [-9.08404294e-07 4.40715940e-07 3.77990153e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 23:47:03 -9402.672794 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -129.675945 Iterations: 148 Function evaluations: 334 Step Time Energy fmax FIRE: 0 23:47:26 -9402.672794 0.0008 FIRE: 1 23:47:26 -9402.672795 0.0007 FIRE: 2 23:47:26 -9402.672796 0.0006 FIRE: 3 23:47:26 -9402.672797 0.0007 FIRE: 4 23:47:26 -9402.672798 0.0011 FIRE: 5 23:47:26 -9402.672798 0.0007 FIRE: 6 23:47:26 -9402.672798 0.0008 FIRE: 7 23:47:26 -9402.672798 0.0007 FIRE: 8 23:47:26 -9402.672798 0.0005 FIRE: 9 23:47:26 -9402.672798 0.0004 FIRE: 10 23:47:26 -9402.672798 0.0004 FIRE: 11 23:47:26 -9402.672799 0.0003 FIRE: 12 23:47:26 -9402.672799 0.0002 FIRE: 13 23:47:26 -9402.672799 0.0002 FIRE: 14 23:47:26 -9402.672799 0.0002 FIRE: 15 23:47:26 -9402.672799 0.0002 FIRE: 16 23:47:26 -9402.672799 0.0002 FIRE: 17 23:47:27 -9402.672799 0.0002 FIRE: 18 23:47:27 -9402.672799 0.0001 FIRE: 19 23:47:27 -9402.672799 0.0001 Optimization terminated successfully. Current function value: -129.675950 Iterations: 217 Function evaluations: 483 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -129.675949787 Vacancy Formation Energy (unrelaxed): 13.5372216771 Unrelaxed Cell Volume: 18202.6889298 Relaxed Cell Volume: 17538.2497439 Relaxation Volume: 664.439185821 Relaxed Cell Vector: [23.14661857424521, -11.57330948398224, 20.04555980246227, -9.135695159538677e-07, 4.4915706645652363e-07, 37.79901498802461] Unrelaxed Cell Vector: [23.03356422626, -11.51678211313, 19.947651759641616, 0.0, 0.0, 39.61709468479] Relaxed Cell: [[ 2.31466186e+01 0.00000000e+00 0.00000000e+00] [-1.15733095e+01 2.00455598e+01 0.00000000e+00] [-9.13569516e-07 4.49157066e-07 3.77990150e+01]] Unrelaxed Cell: [[ 23.03356423 0. 0. ] [-11.51678211 19.94765176 0. ] [ 0. 0. 39.61709468]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [13.537221677052003, 13.537221677011075, 13.53722167705564] Formation Energy By Size: [-38.50126449208574, -76.56111324366702, -129.67594978736997] Relaxation Volume By Size: [242.73815231932713, 418.7722269837268, 664.4391858211275] [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: [13.53722168 13.53722168] Fitting Results: (array([1.35372217e+01, 1.21434471e-08]), 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: [-38.50126449 -76.56111324] Fitting Results: (array([ -128.84112527, 11292.48259662]), 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: [242.73815232 418.77222698] Fitting Results: (array([ 660.5772746 , -52229.89028504]), 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: [13.53722168 13.53722168] Fitting Results: (array([ 1.35372217e+01, -2.59981818e-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: [ -76.56111324 -129.67594979] Fitting Results: (array([ -220.01299462, 30985.60637677]), 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: [418.77222698 664.43918582] Fitting Results: (array([ 1082.26645439, -143314.75312083]), 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: [13.53722168 13.53722168 13.53722168] Fitting Results: (array([1.35372217e+01, 1.07294603e-09]), array([1.20945808e-21]), 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: [ -38.50126449 -76.56111324 -129.67594979] Fitting Results: (array([ -169.71325291, 17008.68733252]), array([322.40811442]), 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: [242.73815232 418.77222698 664.43918582] Fitting Results: (array([ 849.61950995, -78668.54624045]), array([6897.14187702]), 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: [13.53722168 13.53722168 13.53722168] Fitting Results: (array([ 1.35372217e+01, -2.30565809e-07, 9.87479224e-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: [ -38.50126449 -76.56111324 -129.67594979] Fitting Results: (array([-3.15596406e+02, 1.36605276e+05, -5.09841917e+05]), 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: [242.73815232 418.77222698 664.43918582] Fitting Results: (array([ 1.52435995e+03, -6.31828065e+05, 2.35812670e+06]), 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: [13.53722168 13.53722168 13.53722168] Fitting Results: (array([ 1.35372217e+01, -1.19316284e-07, 2.31490448e-06]), 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: [ -38.50126449 -76.56111324 -129.67594979] Fitting Results: (array([-2.89368621e+02, 7.91664264e+04, -1.19520017e+06]), 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: [242.73815232 418.77222698 664.43918582] Fitting Results: (array([ 1.40305090e+03, -3.66161237e+05, 5.52805359e+06]), 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: [13.53722168 13.53722168 13.53722168] Fitting Results: (array([ 1.35372217e+01, -8.25983125e-08, 7.50161340e-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: [ -38.50126449 -76.56111324 -129.67594979] Fitting Results: (array([-2.72290443e+02, 6.02086998e+04, -3.87313157e+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: [242.73815232 418.77222698 664.43918582] Fitting Results: (array([ 1.32406071e+03, -2.78477741e+05, 1.79140527e+07]), 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([13.537221676954855, 13.537221677131436]) list([13.537221677034017]) list([13.537221677316564]) list([13.537221677265764]) list([13.537221677232695])] Formation Energy Fits By Size: [list([-128.84112526506988, -220.0129946176049]) list([-169.71325291161065]) list([-315.59640603558495]) list([-289.3686208355487]) list([-272.29044264084723])] Relaxation Volume Fits By Size: [list([660.5772745996603, 1082.266454394974]) list([849.6195099531459]) list([1524.359949341673]) list([1403.050895272756]) list([1324.0607088647635])] [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" 13.537221677131436 "source-unit" "eV" "source-std-uncert-value" 4.908481063319925e-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" 3.29050917518 "source-unit" "angstrom" } "host-b" { "source-value" 3.2905091751799995 "source-unit" "angstrom" } "host-c" { "source-value" 5.65958495497 "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" [ "Sc" ] } "reservoir-cohesive-potential-energy" { "source-value" 13.537221677028173 "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" 3.29050917518 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.2905091751799995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.65958495497 "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" [ "Sc" ] } } { "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" -220.0129946176049 "source-unit" "eV" "source-std-uncert-value" 95.58341141798017 } "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" 3.29050917518 "source-unit" "angstrom" } "host-b" { "source-value" 3.2905091751799995 "source-unit" "angstrom" } "host-c" { "source-value" 5.65958495497 "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" [ "Sc" ] } "reservoir-cohesive-potential-energy" { "source-value" 13.537221677028173 "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" 3.29050917518 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.2905091751799995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.65958495497 "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" [ "Sc" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1082.266454394974 "source-unit" "angstrom^3" "source-std-uncert-value" 442.09349494770146 } "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" 3.29050917518 "source-unit" "angstrom" } "host-b" { "source-value" 3.2905091751799995 "source-unit" "angstrom" } "host-c" { "source-value" 5.65958495497 "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" [ "Sc" ] } } ]