Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Zr hcp LennardJones612_UniversalShifted__MO_959249795837_002 [3.3872888622099997, 5.82604326574] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.93644431 0. 0. ] [-8.46822216 14.66739102 0. ] [ 0. 0. 29.13021633]] Unrelaxed Cell Vector: [16.93644431105, -8.468222155525, 14.667391023149733, 0.0, 0.0, 29.1302163287] Unrelaxed Cell Energy: -6256.92852847 Energy of Unrelaxed Cell With Vacancy: -6256.92852847 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:15:50 -6206.873100 2.8557 FIRE: 1 23:15:50 -6207.140234 0.9462 FIRE: 2 23:15:50 -6207.167483 0.6080 FIRE: 3 23:15:50 -6207.193608 0.3654 FIRE: 4 23:15:50 -6207.202817 0.4939 FIRE: 5 23:15:50 -6207.205175 0.4534 FIRE: 6 23:15:50 -6207.209107 0.3766 FIRE: 7 23:15:50 -6207.213382 0.2716 FIRE: 8 23:15:50 -6207.216871 0.2051 FIRE: 9 23:15:50 -6207.219121 0.1969 FIRE: 10 23:15:50 -6207.220589 0.2131 FIRE: 11 23:15:50 -6207.222134 0.2580 FIRE: 12 23:15:50 -6207.224571 0.2515 FIRE: 13 23:15:50 -6207.227943 0.1861 FIRE: 14 23:15:50 -6207.231337 0.1156 FIRE: 15 23:15:50 -6207.233348 0.1043 FIRE: 16 23:15:50 -6207.233891 0.1838 FIRE: 17 23:15:50 -6207.234100 0.1715 FIRE: 18 23:15:50 -6207.234466 0.1476 FIRE: 19 23:15:50 -6207.234905 0.1140 FIRE: 20 23:15:50 -6207.235318 0.0733 FIRE: 21 23:15:50 -6207.235628 0.0509 FIRE: 22 23:15:50 -6207.235809 0.0466 FIRE: 23 23:15:50 -6207.235899 0.0530 FIRE: 24 23:15:50 -6207.235978 0.0752 FIRE: 25 23:15:50 -6207.236118 0.0878 FIRE: 26 23:15:50 -6207.236360 0.0833 FIRE: 27 23:15:50 -6207.236665 0.0600 FIRE: 28 23:15:50 -6207.236908 0.0328 FIRE: 29 23:15:50 -6207.236979 0.0462 FIRE: 30 23:15:50 -6207.236992 0.0435 FIRE: 31 23:15:50 -6207.237016 0.0383 FIRE: 32 23:15:50 -6207.237047 0.0312 FIRE: 33 23:15:50 -6207.237080 0.0263 FIRE: 34 23:15:50 -6207.237111 0.0209 FIRE: 35 23:15:50 -6207.237138 0.0181 FIRE: 36 23:15:50 -6207.237159 0.0174 FIRE: 37 23:15:50 -6207.237180 0.0172 FIRE: 38 23:15:50 -6207.237203 0.0205 FIRE: 39 23:15:50 -6207.237231 0.0215 FIRE: 40 23:15:50 -6207.237265 0.0177 FIRE: 41 23:15:50 -6207.237299 0.0097 FIRE: 42 23:15:50 -6207.237326 0.0090 FIRE: 43 23:15:50 -6207.237343 0.0151 FIRE: 44 23:15:50 -6207.237360 0.0184 FIRE: 45 23:15:50 -6207.237385 0.0134 FIRE: 46 23:15:50 -6207.237402 0.0062 FIRE: 47 23:15:50 -6207.237399 0.0139 FIRE: 48 23:15:50 -6207.237401 0.0121 FIRE: 49 23:15:50 -6207.237405 0.0089 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -70.854747 Iterations: 208 Function evaluations: 440 Current VFE: -70.8547468137 Energy of Supercell: -6256.92852847 Unrelaxed Cell Volume: 7236.33757393 Current Relaxed Cell Volume: 6972.21575759 Current Relaxation Volume: 264.121816342 Current Cell: [[ 1.70185597e+01 0.00000000e+00 0.00000000e+00] [-8.50928023e+00 1.47385052e+01 0.00000000e+00] [ 6.93991206e-05 1.08216112e-04 2.77967856e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:16:01 -6302.755561 2.4870 FIRE: 1 23:16:01 -6302.973810 0.7087 FIRE: 2 23:16:01 -6302.983027 1.3941 FIRE: 3 23:16:01 -6303.022135 0.9604 FIRE: 4 23:16:01 -6303.060677 0.2659 FIRE: 5 23:16:01 -6303.066106 0.4573 FIRE: 6 23:16:01 -6303.067712 0.4152 FIRE: 7 23:16:01 -6303.070397 0.3354 FIRE: 8 23:16:01 -6303.073306 0.2272 FIRE: 9 23:16:01 -6303.075582 0.1073 FIRE: 10 23:16:01 -6303.076734 0.0793 FIRE: 11 23:16:01 -6303.076939 0.1438 FIRE: 12 23:16:01 -6303.077005 0.1399 FIRE: 13 23:16:01 -6303.077134 0.1321 FIRE: 14 23:16:01 -6303.077315 0.1207 FIRE: 15 23:16:01 -6303.077536 0.1061 FIRE: 16 23:16:01 -6303.077782 0.0888 FIRE: 17 23:16:01 -6303.078038 0.0797 FIRE: 18 23:16:01 -6303.078290 0.0752 FIRE: 19 23:16:01 -6303.078550 0.0694 FIRE: 20 23:16:01 -6303.078807 0.0622 FIRE: 21 23:16:01 -6303.079052 0.0535 FIRE: 22 23:16:01 -6303.079289 0.0597 FIRE: 23 23:16:01 -6303.079537 0.0750 FIRE: 24 23:16:01 -6303.079822 0.0812 FIRE: 25 23:16:01 -6303.080153 0.0755 FIRE: 26 23:16:01 -6303.080502 0.0573 FIRE: 27 23:16:01 -6303.080789 0.0311 FIRE: 28 23:16:01 -6303.080914 0.0255 FIRE: 29 23:16:01 -6303.080866 0.0404 FIRE: 30 23:16:01 -6303.080875 0.0382 FIRE: 31 23:16:01 -6303.080891 0.0338 FIRE: 32 23:16:01 -6303.080911 0.0275 FIRE: 33 23:16:01 -6303.080932 0.0198 FIRE: 34 23:16:01 -6303.080949 0.0111 FIRE: 35 23:16:01 -6303.080959 0.0077 FIRE: 36 23:16:01 -6303.080963 0.0068 FIRE: 37 23:16:01 -6303.080963 0.0067 FIRE: 38 23:16:01 -6303.080963 0.0065 FIRE: 39 23:16:01 -6303.080963 0.0062 FIRE: 40 23:16:01 -6303.080964 0.0058 FIRE: 41 23:16:01 -6303.080964 0.0055 FIRE: 42 23:16:01 -6303.080965 0.0054 FIRE: 43 23:16:01 -6303.080966 0.0053 FIRE: 44 23:16:01 -6303.080966 0.0051 FIRE: 45 23:16:01 -6303.080967 0.0050 FIRE: 46 23:16:01 -6303.080968 0.0048 FIRE: 47 23:16:01 -6303.080970 0.0045 FIRE: 48 23:16:01 -6303.080971 0.0042 FIRE: 49 23:16:01 -6303.080972 0.0039 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -71.181331 Iterations: 170 Function evaluations: 380 Current VFE: -71.1813309525 Energy of Supercell: -6256.92852847 Unrelaxed Cell Volume: 7236.33757393 Current Relaxed Cell Volume: 6971.54560369 Current Relaxation Volume: 264.79197024 Current Cell: [[ 1.70190647e+01 0.00000000e+00 0.00000000e+00] [-8.50953217e+00 1.47389423e+01 0.00000000e+00] [ 7.10368335e-05 1.08361154e-04 2.77924649e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:16:10 -6303.082145 0.0065 FIRE: 1 23:16:10 -6303.082150 0.0026 FIRE: 2 23:16:10 -6303.082151 0.0044 FIRE: 3 23:16:10 -6303.082152 0.0033 FIRE: 4 23:16:10 -6303.082152 0.0017 FIRE: 5 23:16:10 -6303.082153 0.0014 FIRE: 6 23:16:10 -6303.082153 0.0013 FIRE: 7 23:16:10 -6303.082153 0.0012 FIRE: 8 23:16:10 -6303.082153 0.0010 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: -71.181338 Iterations: 272 Function evaluations: 524 Current VFE: -71.1813384889 Energy of Supercell: -6256.92852847 Unrelaxed Cell Volume: 7236.33757393 Current Relaxed Cell Volume: 6971.54497575 Current Relaxation Volume: 264.792598177 Current Cell: [[ 1.70190660e+01 0.00000000e+00 0.00000000e+00] [-8.50953282e+00 1.47389445e+01 0.00000000e+00] [ 6.41605641e-07 2.75445915e-06 2.77924560e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 23:16:23 -6303.082153 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -71.181338 Iterations: 159 Function evaluations: 346 Step Time Energy fmax FIRE: 0 23:16:30 -6303.082153 0.0010 FIRE: 1 23:16:31 -6303.082153 0.0004 FIRE: 2 23:16:31 -6303.082153 0.0005 FIRE: 3 23:16:31 -6303.082153 0.0004 FIRE: 4 23:16:31 -6303.082153 0.0001 FIRE: 5 23:16:31 -6303.082153 0.0003 FIRE: 6 23:16:31 -6303.082153 0.0002 FIRE: 7 23:16:31 -6303.082153 0.0002 FIRE: 8 23:16:31 -6303.082153 0.0002 FIRE: 9 23:16:31 -6303.082153 0.0001 FIRE: 10 23:16:31 -6303.082153 0.0001 FIRE: 11 23:16:31 -6303.082153 0.0001 FIRE: 12 23:16:31 -6303.082153 0.0001 FIRE: 13 23:16:31 -6303.082153 0.0001 FIRE: 14 23:16:31 -6303.082153 0.0001 FIRE: 15 23:16:31 -6303.082153 0.0001 FIRE: 16 23:16:31 -6303.082153 0.0001 FIRE: 17 23:16:31 -6303.082153 0.0001 FIRE: 18 23:16:31 -6303.082153 0.0000 FIRE: 19 23:16:31 -6303.082153 0.0000 Optimization terminated successfully. Current function value: -71.181339 Iterations: 217 Function evaluations: 479 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -71.1813385859 Vacancy Formation Energy (unrelaxed): 25.0277141138 Unrelaxed Cell Volume: 7236.33757393 Relaxed Cell Volume: 6971.54497575 Relaxation Volume: 264.792598177 Relaxed Cell Vector: [17.019066262194876, -8.509532990995162, 14.738944308676002, 6.522513513996746e-07, 2.794458543418812e-06, 27.792457489914476] Unrelaxed Cell Vector: [16.93644431105, -8.468222155525, 14.667391023149733, 0.0, 0.0, 29.1302163287] Relaxed Cell: [[ 1.70190663e+01 0.00000000e+00 0.00000000e+00] [-8.50953299e+00 1.47389443e+01 0.00000000e+00] [ 6.52251351e-07 2.79445854e-06 2.77924575e+01]] Unrelaxed Cell: [[16.93644431 0. 0. ] [-8.46822216 14.66739102 0. ] [ 0. 0. 29.13021633]] Supercell Size: 6 Unrelaxed Cell: [[ 20.32373317 0. 0. ] [-10.16186659 17.60086923 0. ] [ 0. 0. 34.95625959]] Unrelaxed Cell Vector: [20.32373317326, -10.16186658663, 17.600869227779683, 0.0, 0.0, 34.95625959444] Unrelaxed Cell Energy: -10811.9724972 Energy of Unrelaxed Cell With Vacancy: -10811.9724972 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:16:43 -10761.917069 2.8557 FIRE: 1 23:16:43 -10762.184375 0.9103 FIRE: 2 23:16:43 -10762.211527 0.6498 FIRE: 3 23:16:43 -10762.239922 0.3614 FIRE: 4 23:16:43 -10762.253877 0.5080 FIRE: 5 23:16:43 -10762.263260 0.4363 FIRE: 6 23:16:43 -10762.273176 0.3831 FIRE: 7 23:16:43 -10762.274889 0.2424 FIRE: 8 23:16:43 -10762.275983 0.2320 FIRE: 9 23:16:43 -10762.277953 0.2122 FIRE: 10 23:16:43 -10762.280430 0.1849 FIRE: 11 23:16:43 -10762.283003 0.1523 FIRE: 12 23:16:43 -10762.285334 0.1253 FIRE: 13 23:16:43 -10762.287233 0.1212 FIRE: 14 23:16:43 -10762.288657 0.1019 FIRE: 15 23:16:43 -10762.289712 0.0710 FIRE: 16 23:16:43 -10762.290296 0.0598 FIRE: 17 23:16:43 -10762.290390 0.0912 FIRE: 18 23:16:43 -10762.290453 0.0892 FIRE: 19 23:16:43 -10762.290575 0.0853 FIRE: 20 23:16:43 -10762.290748 0.0796 FIRE: 21 23:16:43 -10762.290961 0.0723 FIRE: 22 23:16:43 -10762.291202 0.0636 FIRE: 23 23:16:43 -10762.291457 0.0541 FIRE: 24 23:16:43 -10762.291713 0.0506 FIRE: 25 23:16:43 -10762.291986 0.0459 FIRE: 26 23:16:43 -10762.292259 0.0392 FIRE: 27 23:16:43 -10762.292518 0.0305 FIRE: 28 23:16:43 -10762.292750 0.0283 FIRE: 29 23:16:43 -10762.292950 0.0312 FIRE: 30 23:16:43 -10762.293130 0.0326 FIRE: 31 23:16:43 -10762.293318 0.0321 FIRE: 32 23:16:43 -10762.293541 0.0427 FIRE: 33 23:16:43 -10762.293806 0.0456 FIRE: 34 23:16:43 -10762.294078 0.0376 FIRE: 35 23:16:43 -10762.294279 0.0180 FIRE: 36 23:16:43 -10762.294327 0.0146 FIRE: 37 23:16:43 -10762.294333 0.0138 FIRE: 38 23:16:43 -10762.294343 0.0123 FIRE: 39 23:16:43 -10762.294357 0.0102 FIRE: 40 23:16:43 -10762.294370 0.0075 FIRE: 41 23:16:43 -10762.294382 0.0047 FIRE: 42 23:16:43 -10762.294391 0.0029 FIRE: 43 23:16:43 -10762.294396 0.0032 FIRE: 44 23:16:43 -10762.294398 0.0042 FIRE: 45 23:16:43 -10762.294398 0.0042 FIRE: 46 23:16:44 -10762.294399 0.0040 FIRE: 47 23:16:44 -10762.294399 0.0038 FIRE: 48 23:16:44 -10762.294400 0.0035 FIRE: 49 23:16:44 -10762.294401 0.0032 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -141.212771 Iterations: 232 Function evaluations: 475 Current VFE: -141.212770597 Energy of Supercell: -10811.9724972 Unrelaxed Cell Volume: 12504.3913277 Current Relaxed Cell Volume: 12048.2354889 Current Relaxation Volume: 456.155838866 Current Cell: [[ 2.04229002e+01 0.00000000e+00 0.00000000e+00] [-1.02114501e+01 1.76867508e+01 0.00000000e+00] [ 1.13970151e-04 6.32543356e-05 3.33547720e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:16:58 -10928.157554 2.4788 FIRE: 1 23:16:58 -10928.376728 0.7075 FIRE: 2 23:16:58 -10928.389762 1.3839 FIRE: 3 23:16:58 -10928.428116 0.9506 FIRE: 4 23:16:58 -10928.465589 0.2669 FIRE: 5 23:16:58 -10928.470778 0.4632 FIRE: 6 23:16:58 -10928.472490 0.4205 FIRE: 7 23:16:58 -10928.475371 0.3396 FIRE: 8 23:16:58 -10928.478536 0.2299 FIRE: 9 23:16:58 -10928.481107 0.1087 FIRE: 10 23:16:58 -10928.482588 0.0791 FIRE: 11 23:16:58 -10928.483154 0.1490 FIRE: 12 23:16:58 -10928.483452 0.2103 FIRE: 13 23:16:58 -10928.483568 0.2049 FIRE: 14 23:16:58 -10928.483792 0.1941 FIRE: 15 23:16:58 -10928.484107 0.1784 FIRE: 16 23:16:58 -10928.484488 0.1581 FIRE: 17 23:16:58 -10928.484909 0.1339 FIRE: 18 23:16:58 -10928.485340 0.1067 FIRE: 19 23:16:58 -10928.485757 0.0929 FIRE: 20 23:16:58 -10928.486176 0.0828 FIRE: 21 23:16:58 -10928.486571 0.0706 FIRE: 22 23:16:58 -10928.486924 0.0565 FIRE: 23 23:16:58 -10928.487248 0.0735 FIRE: 24 23:16:58 -10928.487583 0.0987 FIRE: 25 23:16:58 -10928.487991 0.1120 FIRE: 26 23:16:58 -10928.488514 0.1095 FIRE: 27 23:16:58 -10928.489139 0.0895 FIRE: 28 23:16:58 -10928.489762 0.0542 FIRE: 29 23:16:58 -10928.490221 0.0256 FIRE: 30 23:16:58 -10928.490426 0.0480 FIRE: 31 23:16:58 -10928.490451 0.0616 FIRE: 32 23:16:58 -10928.490473 0.0580 FIRE: 33 23:16:58 -10928.490512 0.0510 FIRE: 34 23:16:58 -10928.490559 0.0410 FIRE: 35 23:16:58 -10928.490604 0.0286 FIRE: 36 23:16:58 -10928.490636 0.0148 FIRE: 37 23:16:58 -10928.490651 0.0039 FIRE: 38 23:16:58 -10928.490648 0.0128 FIRE: 39 23:16:58 -10928.490648 0.0126 FIRE: 40 23:16:58 -10928.490649 0.0122 FIRE: 41 23:16:58 -10928.490650 0.0116 FIRE: 42 23:16:58 -10928.490651 0.0109 FIRE: 43 23:16:58 -10928.490652 0.0099 FIRE: 44 23:16:58 -10928.490654 0.0088 FIRE: 45 23:16:58 -10928.490655 0.0076 FIRE: 46 23:16:58 -10928.490657 0.0061 FIRE: 47 23:16:58 -10928.490659 0.0044 FIRE: 48 23:16:58 -10928.490661 0.0025 FIRE: 49 23:16:58 -10928.490662 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -141.546591 Iterations: 205 Function evaluations: 414 Current VFE: -141.546591172 Energy of Supercell: -10811.9724972 Unrelaxed Cell Volume: 12504.3913277 Current Relaxed Cell Volume: 12047.5717272 Current Relaxation Volume: 456.819600511 Current Cell: [[ 2.04232762e+01 0.00000000e+00 0.00000000e+00] [-1.02116388e+01 1.76870761e+01 0.00000000e+00] [ 1.15541921e-04 6.37365214e-05 3.33517068e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:17:11 -10928.491374 0.0033 FIRE: 1 23:17:11 -10928.491379 0.0017 FIRE: 2 23:17:11 -10928.491385 0.0018 FIRE: 3 23:17:11 -10928.491387 0.0030 FIRE: 4 23:17:11 -10928.491387 0.0023 FIRE: 5 23:17:11 -10928.491387 0.0013 FIRE: 6 23:17:11 -10928.491388 0.0007 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: -141.546605 Iterations: 272 Function evaluations: 528 Current VFE: -141.546605062 Energy of Supercell: -10811.9724972 Unrelaxed Cell Volume: 12504.3913277 Current Relaxed Cell Volume: 12047.5710312 Current Relaxation Volume: 456.820296554 Current Cell: [[ 2.04232769e+01 0.00000000e+00 0.00000000e+00] [-1.02116384e+01 1.76870766e+01 0.00000000e+00] [ 4.26972853e-07 1.98661318e-07 3.33517029e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 23:17:28 -10928.491388 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -141.546605 Iterations: 168 Function evaluations: 358 Step Time Energy fmax FIRE: 0 23:17:42 -10928.491388 0.0007 FIRE: 1 23:17:42 -10928.491388 0.0006 FIRE: 2 23:17:42 -10928.491389 0.0004 FIRE: 3 23:17:42 -10928.491389 0.0008 FIRE: 4 23:17:42 -10928.491389 0.0005 FIRE: 5 23:17:42 -10928.491389 0.0004 FIRE: 6 23:17:42 -10928.491389 0.0005 FIRE: 7 23:17:42 -10928.491389 0.0003 FIRE: 8 23:17:42 -10928.491389 0.0002 FIRE: 9 23:17:42 -10928.491389 0.0002 FIRE: 10 23:17:42 -10928.491389 0.0002 FIRE: 11 23:17:42 -10928.491389 0.0002 FIRE: 12 23:17:42 -10928.491389 0.0001 FIRE: 13 23:17:42 -10928.491389 0.0001 FIRE: 14 23:17:42 -10928.491389 0.0001 FIRE: 15 23:17:42 -10928.491389 0.0001 FIRE: 16 23:17:42 -10928.491389 0.0000 FIRE: 17 23:17:42 -10928.491389 0.0000 FIRE: 18 23:17:42 -10928.491389 0.0000 FIRE: 19 23:17:42 -10928.491389 0.0000 Optimization terminated successfully. Current function value: -141.546606 Iterations: 218 Function evaluations: 480 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -141.546605865 Vacancy Formation Energy (unrelaxed): 25.0277141139 Unrelaxed Cell Volume: 12504.3913277 Relaxed Cell Volume: 12047.5710312 Relaxation Volume: 456.820296554 Relaxed Cell Vector: [20.423276973271456, -10.211638451123761, 17.687076425849682, 4.343549153940361e-07, 1.994325394835309e-07, 33.3517030108336] Unrelaxed Cell Vector: [20.32373317326, -10.16186658663, 17.600869227779683, 0.0, 0.0, 34.95625959444] Relaxed Cell: [[ 2.04232770e+01 0.00000000e+00 0.00000000e+00] [-1.02116385e+01 1.76870764e+01 0.00000000e+00] [ 4.34354915e-07 1.99432539e-07 3.33517030e+01]] Unrelaxed Cell: [[ 20.32373317 0. 0. ] [-10.16186659 17.60086923 0. ] [ 0. 0. 34.95625959]] Supercell Size: 7 Unrelaxed Cell: [[ 23.71102204 0. 0. ] [-11.85551102 20.53434743 0. ] [ 0. 0. 40.78230286]] Unrelaxed Cell Vector: [23.71102203547, -11.855511017735, 20.53434743240963, 0.0, 0.0, 40.78230286018] Unrelaxed Cell Energy: -17169.0118821 Energy of Unrelaxed Cell With Vacancy: -17169.0118821 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:17:59 -17118.956454 2.8557 FIRE: 1 23:17:59 -17119.223826 0.9081 FIRE: 2 23:17:59 -17119.250967 0.6450 FIRE: 3 23:17:59 -17119.279398 0.3606 FIRE: 4 23:17:59 -17119.294169 0.5067 FIRE: 5 23:17:59 -17119.305671 0.4379 FIRE: 6 23:17:59 -17119.318171 0.3087 FIRE: 7 23:17:59 -17119.321144 0.2262 FIRE: 8 23:17:59 -17119.322078 0.2148 FIRE: 9 23:18:00 -17119.323750 0.1931 FIRE: 10 23:18:00 -17119.325833 0.1632 FIRE: 11 23:18:00 -17119.327982 0.1283 FIRE: 12 23:18:00 -17119.329933 0.1075 FIRE: 13 23:18:00 -17119.331568 0.0900 FIRE: 14 23:18:00 -17119.332881 0.0839 FIRE: 15 23:18:00 -17119.333979 0.0616 FIRE: 16 23:18:00 -17119.334743 0.0514 FIRE: 17 23:18:00 -17119.335098 0.0791 FIRE: 18 23:18:00 -17119.335153 0.0772 FIRE: 19 23:18:00 -17119.335258 0.0733 FIRE: 20 23:18:00 -17119.335407 0.0677 FIRE: 21 23:18:00 -17119.335592 0.0606 FIRE: 22 23:18:00 -17119.335803 0.0522 FIRE: 23 23:18:00 -17119.336028 0.0439 FIRE: 24 23:18:00 -17119.336259 0.0410 FIRE: 25 23:18:00 -17119.336512 0.0387 FIRE: 26 23:18:00 -17119.336780 0.0359 FIRE: 27 23:18:00 -17119.337055 0.0326 FIRE: 28 23:18:00 -17119.337330 0.0316 FIRE: 29 23:18:00 -17119.337604 0.0337 FIRE: 30 23:18:00 -17119.337884 0.0340 FIRE: 31 23:18:00 -17119.338190 0.0322 FIRE: 32 23:18:00 -17119.338541 0.0295 FIRE: 33 23:18:00 -17119.338941 0.0286 FIRE: 34 23:18:00 -17119.339350 0.0203 FIRE: 35 23:18:00 -17119.339696 0.0160 FIRE: 36 23:18:00 -17119.339901 0.0107 FIRE: 37 23:18:00 -17119.339932 0.0185 FIRE: 38 23:18:00 -17119.339942 0.0173 FIRE: 39 23:18:00 -17119.339959 0.0149 FIRE: 40 23:18:00 -17119.339980 0.0117 FIRE: 41 23:18:00 -17119.340001 0.0080 FIRE: 42 23:18:00 -17119.340018 0.0053 FIRE: 43 23:18:00 -17119.340030 0.0045 FIRE: 44 23:18:00 -17119.340036 0.0045 FIRE: 45 23:18:00 -17119.340038 0.0071 FIRE: 46 23:18:00 -17119.340039 0.0070 FIRE: 47 23:18:00 -17119.340039 0.0067 FIRE: 48 23:18:00 -17119.340040 0.0063 FIRE: 49 23:18:00 -17119.340042 0.0057 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -239.406563 Iterations: 219 Function evaluations: 461 Current VFE: -239.406563446 Energy of Supercell: -17169.0118821 Unrelaxed Cell Volume: 19856.5103029 Current Relaxed Cell Volume: 19132.3658471 Current Relaxation Volume: 724.144455725 Current Cell: [[ 2.38271157e+01 0.00000000e+00 0.00000000e+00] [-1.19135586e+01 2.06348872e+01 0.00000000e+00] [ 6.17671123e-05 1.15576537e-04 3.89130349e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:18:31 -17383.390731 2.4775 FIRE: 1 23:18:31 -17383.611114 0.7079 FIRE: 2 23:18:31 -17383.626274 1.3802 FIRE: 3 23:18:31 -17383.664512 0.9472 FIRE: 4 23:18:31 -17383.701775 0.2681 FIRE: 5 23:18:31 -17383.706697 0.4651 FIRE: 6 23:18:31 -17383.708416 0.4223 FIRE: 7 23:18:31 -17383.711314 0.3414 FIRE: 8 23:18:31 -17383.714513 0.2316 FIRE: 9 23:18:31 -17383.717139 0.1102 FIRE: 10 23:18:31 -17383.718699 0.0786 FIRE: 11 23:18:31 -17383.719363 0.1481 FIRE: 12 23:18:31 -17383.719771 0.2099 FIRE: 13 23:18:31 -17383.720600 0.2321 FIRE: 14 23:18:31 -17383.722216 0.2053 FIRE: 15 23:18:31 -17383.724441 0.1469 FIRE: 16 23:18:31 -17383.726484 0.1026 FIRE: 17 23:18:31 -17383.727515 0.1012 FIRE: 18 23:18:31 -17383.727671 0.1598 FIRE: 19 23:18:31 -17383.727833 0.1484 FIRE: 20 23:18:31 -17383.728112 0.1266 FIRE: 21 23:18:31 -17383.728433 0.0960 FIRE: 22 23:18:31 -17383.728712 0.0593 FIRE: 23 23:18:31 -17383.728882 0.0213 FIRE: 24 23:18:31 -17383.728922 0.0226 FIRE: 25 23:18:31 -17383.728925 0.0221 FIRE: 26 23:18:31 -17383.728931 0.0210 FIRE: 27 23:18:32 -17383.728939 0.0195 FIRE: 28 23:18:32 -17383.728949 0.0175 FIRE: 29 23:18:32 -17383.728961 0.0152 FIRE: 30 23:18:32 -17383.728974 0.0125 FIRE: 31 23:18:32 -17383.728988 0.0097 FIRE: 32 23:18:32 -17383.729004 0.0076 FIRE: 33 23:18:32 -17383.729022 0.0074 FIRE: 34 23:18:32 -17383.729041 0.0072 FIRE: 35 23:18:32 -17383.729061 0.0075 FIRE: 36 23:18:32 -17383.729082 0.0106 FIRE: 37 23:18:32 -17383.729106 0.0127 FIRE: 38 23:18:32 -17383.729133 0.0131 FIRE: 39 23:18:32 -17383.729164 0.0113 FIRE: 40 23:18:32 -17383.729197 0.0071 FIRE: 41 23:18:32 -17383.729230 0.0053 FIRE: 42 23:18:32 -17383.729257 0.0057 FIRE: 43 23:18:32 -17383.729280 0.0097 FIRE: 44 23:18:32 -17383.729298 0.0089 FIRE: 45 23:18:32 -17383.729312 0.0038 FIRE: 46 23:18:32 -17383.729315 0.0049 FIRE: 47 23:18:32 -17383.729315 0.0045 FIRE: 48 23:18:32 -17383.729316 0.0036 FIRE: 49 23:18:32 -17383.729318 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -239.745610 Iterations: 216 Function evaluations: 448 Current VFE: -239.745610161 Energy of Supercell: -17169.0118821 Unrelaxed Cell Volume: 19856.5103029 Current Relaxed Cell Volume: 19131.7021531 Current Relaxation Volume: 724.808149807 Current Cell: [[ 2.38274004e+01 0.00000000e+00 0.00000000e+00] [-1.19137002e+01 2.06351338e+01 0.00000000e+00] [ 6.21619442e-05 1.18773012e-04 3.89107551e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:19:03 -17383.729778 0.0046 FIRE: 1 23:19:03 -17383.729783 0.0030 FIRE: 2 23:19:03 -17383.729788 0.0024 FIRE: 3 23:19:03 -17383.729788 0.0028 FIRE: 4 23:19:03 -17383.729788 0.0016 FIRE: 5 23:19:03 -17383.729788 0.0011 FIRE: 6 23:19:03 -17383.729788 0.0020 FIRE: 7 23:19:03 -17383.729788 0.0018 FIRE: 8 23:19:03 -17383.729789 0.0013 FIRE: 9 23:19:03 -17383.729789 0.0008 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: -239.745621 Iterations: 268 Function evaluations: 513 Current VFE: -239.74562095 Energy of Supercell: -17169.0118821 Unrelaxed Cell Volume: 19856.5103029 Current Relaxed Cell Volume: 19131.7023704 Current Relaxation Volume: 724.807932501 Current Cell: [[ 2.38274019e+01 0.00000000e+00 0.00000000e+00] [-1.19136999e+01 2.06351355e+01 0.00000000e+00] [ 2.12699733e-06 -3.10488708e-08 3.89107499e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 23:19:40 -17383.729789 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -239.745621 Iterations: 150 Function evaluations: 335 Step Time Energy fmax FIRE: 0 23:20:05 -17383.729789 0.0009 FIRE: 1 23:20:05 -17383.729789 0.0008 FIRE: 2 23:20:05 -17383.729789 0.0005 FIRE: 3 23:20:05 -17383.729789 0.0008 FIRE: 4 23:20:05 -17383.729789 0.0004 FIRE: 5 23:20:05 -17383.729789 0.0002 FIRE: 6 23:20:05 -17383.729789 0.0002 FIRE: 7 23:20:05 -17383.729789 0.0002 FIRE: 8 23:20:05 -17383.729789 0.0001 FIRE: 9 23:20:05 -17383.729789 0.0001 FIRE: 10 23:20:05 -17383.729789 0.0001 FIRE: 11 23:20:05 -17383.729789 0.0001 FIRE: 12 23:20:05 -17383.729789 0.0001 FIRE: 13 23:20:05 -17383.729789 0.0001 FIRE: 14 23:20:06 -17383.729789 0.0000 FIRE: 15 23:20:06 -17383.729789 0.0000 FIRE: 16 23:20:06 -17383.729789 0.0001 FIRE: 17 23:20:06 -17383.729789 0.0001 FIRE: 18 23:20:06 -17383.729789 0.0001 FIRE: 19 23:20:06 -17383.729789 0.0000 Optimization terminated successfully. Current function value: -239.745621 Iterations: 220 Function evaluations: 477 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -239.745621169 Vacancy Formation Energy (unrelaxed): 25.0277141138 Unrelaxed Cell Volume: 19856.5103029 Relaxed Cell Volume: 19131.7023704 Relaxation Volume: 724.807932501 Relaxed Cell Vector: [23.82740195679753, -11.913701419336064, 20.63513506773124, 2.1893344406097383e-06, -3.1857979244982055e-08, 38.91075147408411] Unrelaxed Cell Vector: [23.71102203547, -11.855511017735, 20.53434743240963, 0.0, 0.0, 40.78230286018] Relaxed Cell: [[ 2.38274020e+01 0.00000000e+00 0.00000000e+00] [-1.19137014e+01 2.06351351e+01 0.00000000e+00] [ 2.18933444e-06 -3.18579792e-08 3.89107515e+01]] Unrelaxed Cell: [[ 23.71102204 0. 0. ] [-11.85551102 20.53434743 0. ] [ 0. 0. 40.78230286]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [25.02771411384947, 25.027714113899492, 25.02771411383219] Formation Energy By Size: [-71.18133858589772, -141.54660586476166, -239.74562116925517] Relaxation Volume By Size: [264.79259817690854, 456.820296554155, 724.8079325005783] [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: [25.02771411 25.02771411] Fitting Results: (array([ 2.50277141e+01, -1.48416596e-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: [ -71.18133859 -141.54660586] Fitting Results: (array([ -238.20219279, 20877.60677505]), 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: [264.79259818 456.82029655] Fitting Results: (array([ 720.59460751, -56975.25116688]), 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: [25.02771411 25.02771411] Fitting Results: (array([2.50277141e+01, 3.92639958e-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: [-141.54660586 -239.74562117] Fitting Results: (array([ -406.76126925, 57286.36729039]), 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: [456.82029655 724.8079325 ] Fitting Results: (array([ 1180.5979275 , -156335.96828345]), 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: [25.02771411 25.02771411 25.02771411] Fitting Results: (array([2.50277141e+01, 8.61974082e-10]), array([2.43362418e-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: [ -71.18133859 -141.54660586 -239.74562117] Fitting Results: (array([ -313.76681747, 31445.75896915]), array([1102.01760076]), 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: [264.79259818 456.82029655 724.8079325 ] Fitting Results: (array([ 926.81297888, -85816.08962829]), array([8207.4109042]), 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: [25.02771411 25.02771411 25.02771411] Fitting Results: (array([ 2.50277141e+01, 3.29443064e-07, -1.40074575e-06]), 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: [ -71.18133859 -141.54660586 -239.74562117] Fitting Results: (array([-5.83476430e+02, 2.52556620e+05, -9.42598668e+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: [264.79259818 456.82029655 724.8079325 ] Fitting Results: (array([ 1.66285947e+03, -6.89234976e+05, 2.57238308e+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: [25.02771411 25.02771411 25.02771411] Fitting Results: (array([ 2.50277141e+01, 1.71634886e-07, -3.28370717e-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: [ -71.18133859 -141.54660586 -239.74562117] Fitting Results: (array([-5.34986350e+02, 1.46363344e+05, -2.20969295e+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: [264.79259818 456.82029655 724.8079325 ] Fitting Results: (array([ 1.53052843e+03, -3.99429999e+05, 6.03032548e+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: [25.02771411 25.02771411 25.02771411] Fitting Results: (array([ 2.50277141e+01, 1.19550202e-07, -1.06410877e-05]), 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: [ -71.18133859 -141.54660586 -239.74562117] Fitting Results: (array([-5.03412116e+02, 1.11314191e+05, -7.16066792e+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: [264.79259818 456.82029655 724.8079325 ] Fitting Results: (array([ 1.44436130e+03, -3.03779693e+05, 1.95417007e+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([25.02771411396821, 25.02771411371772]) list([25.02771411385592]) list([25.02771411345511]) list([25.027714113527168]) list([25.027714113574103])] Formation Energy Fits By Size: [list([-238.202192786278, -406.76126924618904]) list([-313.76681746687257]) list([-583.4764300509341]) list([-534.9863499165389]) list([-503.41211584017424])] Relaxation Volume Fits By Size: [list([720.5946075119111, 1180.59792749607]) list([926.8129788773801]) list([1662.8594726407516]) list([1530.5284328855319]) list([1444.3612990466183])] [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" 25.02771411371772 "source-unit" "eV" "source-std-uncert-value" 2.1908287913383315e-07 } "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" 3.3872888622099997 "source-unit" "angstrom" } "host-b" { "source-value" 3.3872888622099997 "source-unit" "angstrom" } "host-c" { "source-value" 5.82604326574 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 25.02771411387116 "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" 3.3872888622099997 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.3872888622099997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.82604326574 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" -406.76126924618904 "source-unit" "eV" "source-std-uncert-value" 176.7151608047451 } "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" 3.3872888622099997 "source-unit" "angstrom" } "host-b" { "source-value" 3.3872888622099997 "source-unit" "angstrom" } "host-c" { "source-value" 5.82604326574 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 25.02771411387116 "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" 3.3872888622099997 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.3872888622099997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.82604326574 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1180.59792749607 "source-unit" "angstrom^3" "source-std-uncert-value" 482.2615451448614 } "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" 3.3872888622099997 "source-unit" "angstrom" } "host-b" { "source-value" 3.3872888622099997 "source-unit" "angstrom" } "host-c" { "source-value" 5.82604326574 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } } ]