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: Ni fcc MEAM_LAMMPS_MurallesParkKim_NiTi__MO_182729415169_000 [3.521392315626145] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08556926 0. 0. ] [ 0. 14.08556926 0. ] [ 0. 0. 14.08556926]] Unrelaxed Cell Vector: [14.08556926250458, 0.0, 14.08556926250458, 0.0, 0.0, 14.08556926250458] Unrelaxed Cell Energy: -1226.2399958240815 Energy of Unrelaxed Cell With Vacancy: -1226.2399958240815 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:42:49 -1219.786714 1.553384 FIRE: 1 17:42:49 -1219.882063 0.391537 FIRE: 2 17:42:49 -1219.886962 0.382059 FIRE: 3 17:42:49 -1219.896257 0.362746 FIRE: 4 17:42:49 -1219.908835 0.233967 FIRE: 5 17:42:49 -1219.893386 0.906766 FIRE: 6 17:42:49 -1219.899133 0.767816 FIRE: 7 17:42:49 -1219.907016 0.462916 FIRE: 8 17:42:49 -1219.910789 0.052866 FIRE: 9 17:42:49 -1219.910801 0.052767 FIRE: 10 17:42:49 -1219.910823 0.052569 FIRE: 11 17:42:49 -1219.910856 0.052275 FIRE: 12 17:42:49 -1219.910899 0.051889 FIRE: 13 17:42:49 -1219.910949 0.051415 FIRE: 14 17:42:49 -1219.911008 0.050859 FIRE: 15 17:42:49 -1219.911075 0.050227 FIRE: 16 17:42:49 -1219.911158 0.049447 FIRE: 17 17:42:49 -1219.911261 0.048495 FIRE: 18 17:42:49 -1219.911388 0.047340 FIRE: 19 17:42:49 -1219.911543 0.045944 FIRE: 20 17:42:49 -1219.911728 0.044251 FIRE: 21 17:42:49 -1219.911944 0.042188 FIRE: 22 17:42:49 -1219.912192 0.039660 FIRE: 23 17:42:50 -1219.912475 0.036571 FIRE: 24 17:42:50 -1219.912788 0.032837 FIRE: 25 17:42:50 -1219.913121 0.028425 FIRE: 26 17:42:50 -1219.913460 0.023383 FIRE: 27 17:42:50 -1219.913787 0.017765 FIRE: 28 17:42:50 -1219.914069 0.011484 FIRE: 29 17:42:50 -1219.914277 0.008478 FIRE: 30 17:42:50 -1219.914379 0.007851 FIRE: 31 17:42:50 -1219.914365 0.008322 FIRE: 32 17:42:50 -1219.914368 0.008243 FIRE: 33 17:42:50 -1219.914372 0.008086 FIRE: 34 17:42:50 -1219.914379 0.007852 FIRE: 35 17:42:50 -1219.914388 0.007542 FIRE: 36 17:42:50 -1219.914398 0.007158 FIRE: 37 17:42:50 -1219.914410 0.006705 FIRE: 38 17:42:50 -1219.914422 0.006190 FIRE: 39 17:42:50 -1219.914437 0.005555 FIRE: 40 17:42:50 -1219.914453 0.004787 FIRE: 41 17:42:50 -1219.914469 0.003871 FIRE: 42 17:42:50 -1219.914486 0.002800 FIRE: 43 17:42:50 -1219.914500 0.001853 FIRE: 44 17:42:50 -1219.914511 0.001477 FIRE: 45 17:42:50 -1219.914517 0.001199 FIRE: 46 17:42:50 -1219.914519 0.002219 FIRE: 47 17:42:50 -1219.914519 0.002191 FIRE: 48 17:42:50 -1219.914519 0.002138 FIRE: 49 17:42:50 -1219.914520 0.002060 FIRE: 50 17:42:50 -1219.914521 0.001962 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -28.405033 Iterations: 226 Function evaluations: 464 Current VFE: -28.405033370156616 Energy of Supercell: -1226.2399958240815 Unrelaxed Cell Volume: 2794.6228810440725 Current Relaxed Cell Volume: 2795.7606776184502 Current Relaxation Volume: -1.1377965743777168 Current Cell: [[ 1.58126377e+01 0.00000000e+00 0.00000000e+00] [-5.92797216e-05 1.58126375e+01 0.00000000e+00] [ 2.23063913e-04 -1.46936475e-04 1.11812757e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:43:00 -1249.855029 0.441622 FIRE: 1 17:43:00 -1249.873393 0.414891 FIRE: 2 17:43:00 -1249.905869 0.365211 FIRE: 3 17:43:00 -1249.945786 0.299421 FIRE: 4 17:43:00 -1249.986630 0.225928 FIRE: 5 17:43:00 -1250.023846 0.152689 FIRE: 6 17:43:00 -1250.054918 0.139804 FIRE: 7 17:43:00 -1250.078337 0.123573 FIRE: 8 17:43:00 -1250.094203 0.086004 FIRE: 9 17:43:00 -1250.100267 0.077020 FIRE: 10 17:43:00 -1250.100991 0.074549 FIRE: 11 17:43:00 -1250.102356 0.069758 FIRE: 12 17:43:00 -1250.104213 0.062942 FIRE: 13 17:43:00 -1250.106365 0.054522 FIRE: 14 17:43:00 -1250.108603 0.045020 FIRE: 15 17:43:01 -1250.110734 0.035026 FIRE: 16 17:43:01 -1250.112609 0.027960 FIRE: 17 17:43:01 -1250.114269 0.025035 FIRE: 18 17:43:01 -1250.115542 0.021596 FIRE: 19 17:43:01 -1250.116295 0.019833 FIRE: 20 17:43:01 -1250.116508 0.031365 FIRE: 21 17:43:01 -1250.116547 0.030975 FIRE: 22 17:43:01 -1250.116624 0.030201 FIRE: 23 17:43:01 -1250.116735 0.029056 FIRE: 24 17:43:01 -1250.116873 0.027556 FIRE: 25 17:43:01 -1250.117032 0.025725 FIRE: 26 17:43:01 -1250.117204 0.023594 FIRE: 27 17:43:01 -1250.117382 0.021199 FIRE: 28 17:43:01 -1250.117574 0.018297 FIRE: 29 17:43:01 -1250.117773 0.014864 FIRE: 30 17:43:01 -1250.117966 0.010939 FIRE: 31 17:43:01 -1250.118138 0.006965 FIRE: 32 17:43:01 -1250.118283 0.006442 FIRE: 33 17:43:01 -1250.118403 0.007956 FIRE: 34 17:43:01 -1250.118512 0.008540 FIRE: 35 17:43:01 -1250.118629 0.009036 FIRE: 36 17:43:01 -1250.118763 0.009602 FIRE: 37 17:43:01 -1250.118900 0.008166 FIRE: 38 17:43:01 -1250.119000 0.004680 FIRE: 39 17:43:01 -1250.119012 0.003583 FIRE: 40 17:43:01 -1250.119016 0.003463 FIRE: 41 17:43:01 -1250.119024 0.003228 FIRE: 42 17:43:01 -1250.119034 0.002954 FIRE: 43 17:43:01 -1250.119045 0.002828 FIRE: 44 17:43:01 -1250.119055 0.002652 FIRE: 45 17:43:01 -1250.119065 0.002414 FIRE: 46 17:43:01 -1250.119072 0.002101 FIRE: 47 17:43:01 -1250.119078 0.001662 FIRE: 48 17:43:01 -1250.119081 0.001586 FIRE: 49 17:43:01 -1250.119083 0.001762 FIRE: 50 17:43:01 -1250.119085 0.001884 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -28.670206 Iterations: 337 Function evaluations: 631 Current VFE: -28.670205601736143 Energy of Supercell: -1226.2399958240815 Unrelaxed Cell Volume: 2794.6228810440725 Current Relaxed Cell Volume: 2793.488897210617 Current Relaxation Volume: 1.133983833455659 Current Cell: [[ 1.58072596e+01 0.00000000e+00 0.00000000e+00] [-1.11351786e-04 1.58072595e+01 0.00000000e+00] [-8.73063700e-06 -2.08747749e-05 1.11797935e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 17:43:15 -1250.120201 0.001876 FIRE: 1 17:43:15 -1250.120203 0.001736 FIRE: 2 17:43:15 -1250.120205 0.001470 FIRE: 3 17:43:15 -1250.120207 0.001100 FIRE: 4 17:43:15 -1250.120210 0.000660 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -28.670214 Iterations: 304 Function evaluations: 560 Current VFE: -28.670213698181897 Energy of Supercell: -1226.2399958240815 Unrelaxed Cell Volume: 2794.6228810440725 Current Relaxed Cell Volume: 2793.487672409837 Current Relaxation Volume: 1.1352086342353687 Current Cell: [[ 1.58072501e+01 0.00000000e+00 0.00000000e+00] [-1.34327004e-06 1.58072504e+01 0.00000000e+00] [ 4.75064589e-07 -7.95372002e-07 1.11798017e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 17:43:27 -1250.120210 0.000660 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -28.670214 Iterations: 126 Function evaluations: 297 Step Time Energy fmax FIRE: 0 17:43:33 -1250.120210 0.000660 FIRE: 1 17:43:33 -1250.120210 0.000624 FIRE: 2 17:43:33 -1250.120210 0.000553 FIRE: 3 17:43:33 -1250.120211 0.000451 FIRE: 4 17:43:33 -1250.120211 0.000325 FIRE: 5 17:43:33 -1250.120211 0.000253 FIRE: 6 17:43:33 -1250.120212 0.000264 FIRE: 7 17:43:33 -1250.120212 0.000292 FIRE: 8 17:43:33 -1250.120212 0.000298 FIRE: 9 17:43:33 -1250.120212 0.000295 FIRE: 10 17:43:33 -1250.120212 0.000288 FIRE: 11 17:43:33 -1250.120212 0.000279 FIRE: 12 17:43:33 -1250.120212 0.000267 FIRE: 13 17:43:33 -1250.120212 0.000252 FIRE: 14 17:43:33 -1250.120212 0.000235 FIRE: 15 17:43:33 -1250.120212 0.000216 FIRE: 16 17:43:33 -1250.120212 0.000193 FIRE: 17 17:43:33 -1250.120212 0.000166 FIRE: 18 17:43:33 -1250.120212 0.000135 FIRE: 19 17:43:33 -1250.120212 0.000103 FIRE: 20 17:43:33 -1250.120212 0.000103 Optimization terminated successfully. Current function value: -28.670216 Iterations: 162 Function evaluations: 401 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): -28.670216282891943 Vacancy Formation Energy (unrelaxed): 1.6632817002202955 Unrelaxed Cell Volume: 2794.6228810440725 Relaxed Cell Volume: 2793.487672409837 Relaxation Volume: 1.1352086342353687 Relaxed Cell Vector: [15.807246998320538, -1.374841356557134e-06, 15.807247638757893, 4.811906304905253e-07, -7.864074108060734e-07, 11.179801017214844] Unrelaxed Cell Vector: [14.08556926250458, 0.0, 14.08556926250458, 0.0, 0.0, 14.08556926250458] Relaxed Cell: [[ 1.58072470e+01 0.00000000e+00 0.00000000e+00] [-1.37484136e-06 1.58072476e+01 0.00000000e+00] [ 4.81190630e-07 -7.86407411e-07 1.11798010e+01]] Unrelaxed Cell: [[14.08556926 0. 0. ] [ 0. 14.08556926 0. ] [ 0. 0. 14.08556926]] Supercell Size: 5 Unrelaxed Cell: [[17.60696158 0. 0. ] [ 0. 17.60696158 0. ] [ 0. 0. 17.60696158]] Unrelaxed Cell Vector: [17.606961578130726, 0.0, 17.606961578130726, 0.0, 0.0, 17.606961578130726] Unrelaxed Cell Energy: -2394.9999918438234 Energy of Unrelaxed Cell With Vacancy: -2394.9999918438234 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:43:42 -2388.546710 1.553384 FIRE: 1 17:43:42 -2388.642064 0.391534 FIRE: 2 17:43:42 -2388.646964 0.382057 FIRE: 3 17:43:42 -2388.656261 0.362742 FIRE: 4 17:43:42 -2388.668840 0.233978 FIRE: 5 17:43:42 -2388.653392 0.906768 FIRE: 6 17:43:42 -2388.659139 0.767817 FIRE: 7 17:43:42 -2388.667022 0.462915 FIRE: 8 17:43:42 -2388.670795 0.052839 FIRE: 9 17:43:42 -2388.670807 0.052739 FIRE: 10 17:43:42 -2388.670829 0.052542 FIRE: 11 17:43:42 -2388.670862 0.052248 FIRE: 12 17:43:42 -2388.670905 0.051862 FIRE: 13 17:43:42 -2388.670955 0.051388 FIRE: 14 17:43:42 -2388.671014 0.050832 FIRE: 15 17:43:42 -2388.671081 0.050200 FIRE: 16 17:43:42 -2388.671164 0.049420 FIRE: 17 17:43:42 -2388.671267 0.048468 FIRE: 18 17:43:42 -2388.671394 0.047314 FIRE: 19 17:43:42 -2388.671549 0.045917 FIRE: 20 17:43:42 -2388.671734 0.044225 FIRE: 21 17:43:43 -2388.671949 0.042162 FIRE: 22 17:43:43 -2388.672197 0.039634 FIRE: 23 17:43:43 -2388.672479 0.036545 FIRE: 24 17:43:43 -2388.672792 0.032812 FIRE: 25 17:43:43 -2388.673124 0.028400 FIRE: 26 17:43:43 -2388.673463 0.023358 FIRE: 27 17:43:43 -2388.673789 0.017740 FIRE: 28 17:43:43 -2388.674071 0.011462 FIRE: 29 17:43:43 -2388.674279 0.008494 FIRE: 30 17:43:43 -2388.674382 0.007866 FIRE: 31 17:43:43 -2388.674373 0.008309 FIRE: 32 17:43:43 -2388.674375 0.008232 FIRE: 33 17:43:43 -2388.674380 0.008078 FIRE: 34 17:43:43 -2388.674387 0.007845 FIRE: 35 17:43:43 -2388.674396 0.007531 FIRE: 36 17:43:43 -2388.674407 0.007139 FIRE: 37 17:43:43 -2388.674419 0.006672 FIRE: 38 17:43:43 -2388.674432 0.006141 FIRE: 39 17:43:43 -2388.674447 0.005489 FIRE: 40 17:43:43 -2388.674463 0.004707 FIRE: 41 17:43:43 -2388.674480 0.003778 FIRE: 42 17:43:43 -2388.674497 0.002684 FIRE: 43 17:43:43 -2388.674511 0.001748 FIRE: 44 17:43:43 -2388.674522 0.001108 FIRE: 45 17:43:43 -2388.674527 0.001251 FIRE: 46 17:43:43 -2388.674528 0.002465 FIRE: 47 17:43:43 -2388.674529 0.002431 FIRE: 48 17:43:43 -2388.674529 0.002365 FIRE: 49 17:43:43 -2388.674530 0.002275 FIRE: 50 17:43:44 -2388.674531 0.002166 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -57.712822 Iterations: 214 Function evaluations: 459 Current VFE: -57.71282173141344 Energy of Supercell: -2394.9999918438234 Unrelaxed Cell Volume: 5458.247814539209 Current Relaxed Cell Volume: 5461.974352348133 Current Relaxation Volume: -3.7265378089241494 Current Cell: [[ 1.97676275e+01 0.00000000e+00 0.00000000e+00] [-6.67727515e-05 1.39778559e+01 0.00000000e+00] [-1.48478012e-04 2.34206557e-04 1.97676276e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:43:57 -2447.922814 0.440424 FIRE: 1 17:43:57 -2447.941102 0.413796 FIRE: 2 17:43:57 -2447.973453 0.364304 FIRE: 3 17:43:57 -2448.013224 0.298751 FIRE: 4 17:43:58 -2448.053915 0.225506 FIRE: 5 17:43:58 -2448.090958 0.152486 FIRE: 6 17:43:58 -2448.121814 0.139491 FIRE: 7 17:43:58 -2448.144959 0.123358 FIRE: 8 17:43:58 -2448.160518 0.085821 FIRE: 9 17:43:58 -2448.166555 0.077121 FIRE: 10 17:43:58 -2448.167341 0.074658 FIRE: 11 17:43:58 -2448.168833 0.069880 FIRE: 12 17:43:58 -2448.170885 0.063084 FIRE: 13 17:43:58 -2448.173306 0.054708 FIRE: 14 17:43:58 -2448.175889 0.047540 FIRE: 15 17:43:58 -2448.178443 0.039743 FIRE: 16 17:43:58 -2448.180807 0.031729 FIRE: 17 17:43:58 -2448.183066 0.025186 FIRE: 18 17:43:58 -2448.185027 0.020501 FIRE: 19 17:43:58 -2448.186494 0.020311 FIRE: 20 17:43:58 -2448.187329 0.031959 FIRE: 21 17:43:58 -2448.187584 0.042355 FIRE: 22 17:43:58 -2448.187646 0.041739 FIRE: 23 17:43:58 -2448.187766 0.040521 FIRE: 24 17:43:58 -2448.187937 0.038731 FIRE: 25 17:43:58 -2448.188150 0.036414 FIRE: 26 17:43:58 -2448.188392 0.033624 FIRE: 27 17:43:58 -2448.188651 0.030429 FIRE: 28 17:43:58 -2448.188914 0.026903 FIRE: 29 17:43:58 -2448.189196 0.022717 FIRE: 30 17:43:58 -2448.189481 0.017870 FIRE: 31 17:43:58 -2448.189751 0.012426 FIRE: 32 17:43:58 -2448.189985 0.009402 FIRE: 33 17:43:58 -2448.190173 0.009443 FIRE: 34 17:43:58 -2448.190319 0.008662 FIRE: 35 17:43:58 -2448.190445 0.009159 FIRE: 36 17:43:58 -2448.190582 0.011642 FIRE: 37 17:43:58 -2448.190748 0.011879 FIRE: 38 17:43:58 -2448.190928 0.009843 FIRE: 39 17:43:58 -2448.191072 0.006238 FIRE: 40 17:43:58 -2448.191120 0.004873 FIRE: 41 17:43:59 -2448.191127 0.004631 FIRE: 42 17:43:59 -2448.191142 0.004335 FIRE: 43 17:43:59 -2448.191160 0.003906 FIRE: 44 17:43:59 -2448.191181 0.003363 FIRE: 45 17:43:59 -2448.191200 0.002805 FIRE: 46 17:43:59 -2448.191216 0.003083 FIRE: 47 17:43:59 -2448.191229 0.003191 FIRE: 48 17:43:59 -2448.191240 0.003027 FIRE: 49 17:43:59 -2448.191250 0.002556 FIRE: 50 17:43:59 -2448.191257 0.002389 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -57.981858 Iterations: 383 Function evaluations: 691 Current VFE: -57.98185819617129 Energy of Supercell: -2394.9999918438234 Unrelaxed Cell Volume: 5458.247814539209 Current Relaxed Cell Volume: 5459.658408479125 Current Relaxation Volume: -1.410593939915998 Current Cell: [[ 1.97645050e+01 0.00000000e+00 0.00000000e+00] [-1.00880202e-04 1.39763438e+01 0.00000000e+00] [-1.77074184e-04 3.77424242e-05 1.97645055e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 17:44:20 -2448.191850 0.002362 FIRE: 1 17:44:20 -2448.191852 0.002229 FIRE: 2 17:44:20 -2448.191856 0.001971 FIRE: 3 17:44:20 -2448.191860 0.001598 FIRE: 4 17:44:20 -2448.191863 0.001132 FIRE: 5 17:44:20 -2448.191866 0.000727 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: -57.981874 Iterations: 311 Function evaluations: 576 Current VFE: -57.98187443869756 Energy of Supercell: -2394.9999918438234 Unrelaxed Cell Volume: 5458.247814539209 Current Relaxed Cell Volume: 5459.6595687476965 Current Relaxation Volume: -1.4117542084877641 Current Cell: [[ 1.97645002e+01 0.00000000e+00 0.00000000e+00] [-3.14001270e-08 1.39763551e+01 0.00000000e+00] [-1.19999879e-06 1.58890376e-06 1.97644986e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 17:44:37 -2448.191866 0.000728 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -57.981874 Iterations: 143 Function evaluations: 324 Step Time Energy fmax FIRE: 0 17:44:46 -2448.191866 0.000728 FIRE: 1 17:44:47 -2448.191867 0.000698 FIRE: 2 17:44:47 -2448.191867 0.000643 FIRE: 3 17:44:47 -2448.191868 0.000573 FIRE: 4 17:44:47 -2448.191869 0.000499 FIRE: 5 17:44:47 -2448.191871 0.000613 FIRE: 6 17:44:47 -2448.191872 0.000646 FIRE: 7 17:44:47 -2448.191873 0.000562 FIRE: 8 17:44:47 -2448.191874 0.000373 FIRE: 9 17:44:47 -2448.191876 0.000307 FIRE: 10 17:44:47 -2448.191877 0.000241 FIRE: 11 17:44:47 -2448.191878 0.000177 FIRE: 12 17:44:47 -2448.191878 0.000161 FIRE: 13 17:44:47 -2448.191878 0.000149 FIRE: 14 17:44:47 -2448.191878 0.000143 FIRE: 15 17:44:47 -2448.191878 0.000136 FIRE: 16 17:44:47 -2448.191878 0.000127 FIRE: 17 17:44:47 -2448.191878 0.000116 FIRE: 18 17:44:47 -2448.191878 0.000111 FIRE: 19 17:44:47 -2448.191878 0.000114 FIRE: 20 17:44:47 -2448.191878 0.000112 Optimization terminated successfully. Current function value: -57.981886 Iterations: 187 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): -57.98188625962075 Vacancy Formation Energy (unrelaxed): 1.6632817002209777 Unrelaxed Cell Volume: 5458.247814539209 Relaxed Cell Volume: 5459.6595687476965 Relaxation Volume: -1.4117542084877641 Relaxed Cell Vector: [19.76448877947191, -3.2176182835025846e-08, 13.976377519540055, -1.226706499368726e-06, 1.582304447143181e-06, 19.7644886746589] Unrelaxed Cell Vector: [17.606961578130726, 0.0, 17.606961578130726, 0.0, 0.0, 17.606961578130726] Relaxed Cell: [[ 1.97644888e+01 0.00000000e+00 0.00000000e+00] [-3.21761828e-08 1.39763775e+01 0.00000000e+00] [-1.22670650e-06 1.58230445e-06 1.97644887e+01]] Unrelaxed Cell: [[17.60696158 0. 0. ] [ 0. 17.60696158 0. ] [ 0. 0. 17.60696158]] Supercell Size: 6 Unrelaxed Cell: [[21.12835389 0. 0. ] [ 0. 21.12835389 0. ] [ 0. 0. 21.12835389]] Unrelaxed Cell Vector: [21.12835389375687, 0.0, 21.12835389375687, 0.0, 0.0, 21.12835389375687] Unrelaxed Cell Energy: -4138.559985906221 Energy of Unrelaxed Cell With Vacancy: -4138.559985906221 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:45:00 -4132.106704 1.553384 FIRE: 1 17:45:00 -4132.202058 0.391534 FIRE: 2 17:45:00 -4132.206958 0.382057 FIRE: 3 17:45:00 -4132.216255 0.362742 FIRE: 4 17:45:00 -4132.228834 0.233978 FIRE: 5 17:45:00 -4132.213386 0.906768 FIRE: 6 17:45:01 -4132.219133 0.767817 FIRE: 7 17:45:01 -4132.227016 0.462915 FIRE: 8 17:45:01 -4132.230789 0.052839 FIRE: 9 17:45:01 -4132.230801 0.052739 FIRE: 10 17:45:01 -4132.230823 0.052542 FIRE: 11 17:45:01 -4132.230856 0.052248 FIRE: 12 17:45:01 -4132.230899 0.051862 FIRE: 13 17:45:01 -4132.230949 0.051388 FIRE: 14 17:45:01 -4132.231008 0.050832 FIRE: 15 17:45:01 -4132.231075 0.050200 FIRE: 16 17:45:01 -4132.231158 0.049420 FIRE: 17 17:45:01 -4132.231261 0.048468 FIRE: 18 17:45:01 -4132.231388 0.047314 FIRE: 19 17:45:01 -4132.231543 0.045918 FIRE: 20 17:45:01 -4132.231727 0.044225 FIRE: 21 17:45:01 -4132.231943 0.042162 FIRE: 22 17:45:01 -4132.232191 0.039635 FIRE: 23 17:45:01 -4132.232473 0.036545 FIRE: 24 17:45:01 -4132.232786 0.032812 FIRE: 25 17:45:01 -4132.233118 0.028401 FIRE: 26 17:45:01 -4132.233457 0.023359 FIRE: 27 17:45:01 -4132.233783 0.017741 FIRE: 28 17:45:01 -4132.234065 0.011463 FIRE: 29 17:45:02 -4132.234273 0.008493 FIRE: 30 17:45:02 -4132.234376 0.007865 FIRE: 31 17:45:02 -4132.234367 0.008306 FIRE: 32 17:45:02 -4132.234369 0.008230 FIRE: 33 17:45:02 -4132.234374 0.008076 FIRE: 34 17:45:02 -4132.234381 0.007843 FIRE: 35 17:45:02 -4132.234390 0.007529 FIRE: 36 17:45:02 -4132.234401 0.007137 FIRE: 37 17:45:02 -4132.234413 0.006671 FIRE: 38 17:45:02 -4132.234426 0.006139 FIRE: 39 17:45:02 -4132.234441 0.005488 FIRE: 40 17:45:02 -4132.234458 0.004706 FIRE: 41 17:45:02 -4132.234475 0.003777 FIRE: 42 17:45:02 -4132.234491 0.002684 FIRE: 43 17:45:02 -4132.234506 0.001748 FIRE: 44 17:45:02 -4132.234517 0.001113 FIRE: 45 17:45:02 -4132.234523 0.001278 FIRE: 46 17:45:02 -4132.234524 0.002465 FIRE: 47 17:45:02 -4132.234524 0.002431 FIRE: 48 17:45:02 -4132.234525 0.002366 FIRE: 49 17:45:02 -4132.234525 0.002276 FIRE: 50 17:45:03 -4132.234526 0.002168 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -101.434508 Iterations: 223 Function evaluations: 471 Current VFE: -101.43450799048514 Energy of Supercell: -4138.559985906221 Unrelaxed Cell Volume: 9431.852223523743 Current Relaxed Cell Volume: 9439.434538819281 Current Relaxation Volume: -7.582315295538137 Current Cell: [[ 2.37221194e+01 0.00000000e+00 0.00000000e+00] [ 2.34310093e-04 1.67740913e+01 0.00000000e+00] [-7.44274608e-05 -1.44688758e-04 2.37221194e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:45:22 -4235.204494 0.439960 FIRE: 1 17:45:22 -4235.222751 0.413377 FIRE: 2 17:45:22 -4235.255047 0.363967 FIRE: 3 17:45:22 -4235.294753 0.298520 FIRE: 4 17:45:22 -4235.335378 0.225385 FIRE: 5 17:45:22 -4235.372362 0.152461 FIRE: 6 17:45:22 -4235.403169 0.139340 FIRE: 7 17:45:22 -4235.426278 0.123243 FIRE: 8 17:45:22 -4235.441799 0.085752 FIRE: 9 17:45:22 -4235.447764 0.077010 FIRE: 10 17:45:22 -4235.448543 0.074551 FIRE: 11 17:45:22 -4235.450022 0.069783 FIRE: 12 17:45:22 -4235.452057 0.063001 FIRE: 13 17:45:23 -4235.454462 0.054742 FIRE: 14 17:45:23 -4235.457036 0.047559 FIRE: 15 17:45:23 -4235.459591 0.039763 FIRE: 16 17:45:23 -4235.461980 0.031781 FIRE: 17 17:45:23 -4235.464304 0.025182 FIRE: 18 17:45:23 -4235.466400 0.020560 FIRE: 19 17:45:23 -4235.468107 0.020106 FIRE: 20 17:45:23 -4235.469317 0.031650 FIRE: 21 17:45:23 -4235.470058 0.042130 FIRE: 22 17:45:23 -4235.470549 0.047768 FIRE: 23 17:45:23 -4235.471072 0.045756 FIRE: 24 17:45:23 -4235.471708 0.035326 FIRE: 25 17:45:23 -4235.472248 0.019445 FIRE: 26 17:45:23 -4235.472356 0.018983 FIRE: 27 17:45:23 -4235.472560 0.018095 FIRE: 28 17:45:23 -4235.472838 0.016840 FIRE: 29 17:45:23 -4235.473163 0.015288 FIRE: 30 17:45:23 -4235.473502 0.013494 FIRE: 31 17:45:23 -4235.473827 0.011471 FIRE: 32 17:45:23 -4235.474110 0.009601 FIRE: 33 17:45:23 -4235.474353 0.007331 FIRE: 34 17:45:23 -4235.474516 0.003173 FIRE: 35 17:45:23 -4235.474569 0.002801 FIRE: 36 17:45:23 -4235.474572 0.002755 FIRE: 37 17:45:23 -4235.474576 0.002666 FIRE: 38 17:45:23 -4235.474583 0.002535 FIRE: 39 17:45:23 -4235.474592 0.002368 FIRE: 40 17:45:24 -4235.474602 0.002203 FIRE: 41 17:45:24 -4235.474613 0.002016 FIRE: 42 17:45:24 -4235.474625 0.001962 FIRE: 43 17:45:24 -4235.474639 0.001964 FIRE: 44 17:45:24 -4235.474654 0.001941 FIRE: 45 17:45:24 -4235.474670 0.001869 FIRE: 46 17:45:24 -4235.474686 0.001718 FIRE: 47 17:45:24 -4235.474703 0.001456 FIRE: 48 17:45:24 -4235.474721 0.001401 FIRE: 49 17:45:24 -4235.474740 0.001472 FIRE: 50 17:45:24 -4235.474759 0.001410 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -101.705119 Iterations: 337 Function evaluations: 646 Current VFE: -101.70511925680603 Energy of Supercell: -4138.559985906221 Unrelaxed Cell Volume: 9431.852223523743 Current Relaxed Cell Volume: 9437.111608385569 Current Relaxation Volume: -5.2593848618253105 Current Cell: [[ 2.37200802e+01 0.00000000e+00 0.00000000e+00] [ 3.31072850e-06 1.67728477e+01 0.00000000e+00] [-8.18703641e-05 -1.55738367e-04 2.37200792e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 17:45:51 -4235.475105 0.001411 FIRE: 1 17:45:51 -4235.475107 0.001347 FIRE: 2 17:45:51 -4235.475112 0.001224 FIRE: 3 17:45:51 -4235.475117 0.001056 FIRE: 4 17:45:51 -4235.475124 0.000858 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -101.705138 Iterations: 272 Function evaluations: 530 Current VFE: -101.70513793382634 Energy of Supercell: -4138.559985906221 Unrelaxed Cell Volume: 9431.852223523743 Current Relaxed Cell Volume: 9437.110659917063 Current Relaxation Volume: -5.258436393320153 Current Cell: [[ 2.37200758e+01 0.00000000e+00 0.00000000e+00] [ 4.11682561e-06 1.67728518e+01 0.00000000e+00] [ 1.55505690e-06 -1.20492077e-06 2.37200754e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 17:46:12 -4235.475124 0.000858 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -101.705138 Iterations: 134 Function evaluations: 309 Step Time Energy fmax FIRE: 0 17:46:25 -4235.475124 0.000858 FIRE: 1 17:46:25 -4235.475125 0.000841 FIRE: 2 17:46:25 -4235.475128 0.000806 FIRE: 3 17:46:25 -4235.475131 0.000756 FIRE: 4 17:46:25 -4235.475136 0.000694 FIRE: 5 17:46:25 -4235.475141 0.000626 FIRE: 6 17:46:25 -4235.475147 0.000562 FIRE: 7 17:46:25 -4235.475154 0.000498 FIRE: 8 17:46:25 -4235.475161 0.000454 FIRE: 9 17:46:26 -4235.475169 0.000423 FIRE: 10 17:46:26 -4235.475178 0.000384 FIRE: 11 17:46:26 -4235.475188 0.000348 FIRE: 12 17:46:26 -4235.475197 0.000276 FIRE: 13 17:46:26 -4235.475204 0.000249 FIRE: 14 17:46:26 -4235.475209 0.000289 FIRE: 15 17:46:26 -4235.475210 0.000302 FIRE: 16 17:46:26 -4235.475210 0.000285 FIRE: 17 17:46:26 -4235.475210 0.000252 FIRE: 18 17:46:26 -4235.475210 0.000208 FIRE: 19 17:46:26 -4235.475210 0.000158 FIRE: 20 17:46:26 -4235.475210 0.000111 Optimization terminated successfully. Current function value: -101.705224 Iterations: 186 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): -101.70522445307779 Vacancy Formation Energy (unrelaxed): 1.6632817002209777 Unrelaxed Cell Volume: 9431.852223523743 Relaxed Cell Volume: 9437.110659917063 Relaxation Volume: -5.258436393320153 Relaxed Cell Vector: [23.720028730683744, 4.057171271064177e-06, 16.772911149166855, 1.5885015933615002e-06, -1.2360880976657072e-06, 23.72002841027053] Unrelaxed Cell Vector: [21.12835389375687, 0.0, 21.12835389375687, 0.0, 0.0, 21.12835389375687] Relaxed Cell: [[ 2.37200287e+01 0.00000000e+00 0.00000000e+00] [ 4.05717127e-06 1.67729111e+01 0.00000000e+00] [ 1.58850159e-06 -1.23608810e-06 2.37200284e+01]] Unrelaxed Cell: [[21.12835389 0. 0. ] [ 0. 21.12835389 0. ] [ 0. 0. 21.12835389]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6632817002202955, 1.6632817002209777, 1.6632817002209777] Formation Energy By Size: [-28.670216282891943, -57.98188625962075, -101.70522445307779] Relaxation Volume By Size: [1.1352086342353687, -1.4117542084877641, -5.258436393320153] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.6632817 1.6632817] Fitting Results: (array([ 1.66328170e+00, -8.94901267e-11]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [-28.67021628 -57.98188626] Fitting Results: (array([ -88.73511378, 3844.15343957]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [ 1.13520863 -1.41175421] Fitting Results: (array([ -4.08397752, 334.0279138 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.6632817 1.6632817] Fitting Results: (array([ 1.66328170e+00, -9.31700014e-14]), 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: [ -57.98188626 -101.70522445] Fitting Results: (array([ -161.76475494, 12972.85858487]), 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: [-1.41175421 -5.25843639] Fitting Results: (array([ -10.54234049, 1141.32328561]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.6632817 1.6632817 1.6632817] Fitting Results: (array([ 1.6632817e+00, -6.6648456e-11]), array([2.77090464e-26]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [ -28.67021628 -57.98188626 -101.70522445] Fitting Results: (array([-120.85435438, 6165.56431387]), array([289.06166106]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [ 1.13520863 -1.41175421 -5.25843639] Fitting Results: (array([ -6.92443669, 539.32146037]), array([2.26066942]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.6632817 1.6632817 1.6632817] Fitting Results: (array([ 1.66328170e+00, 3.87632440e-10, -1.57710366e-09]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [ -28.67021628 -57.98188626 -101.70522445] Fitting Results: (array([ -220.76883588, 52564.59689505, -161081.14096392]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [ 1.13520863 -1.41175421 -5.25843639] Fitting Results: (array([ -15.76035561, 4642.61143009, -14245.18127338]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.6632817 1.6632817 1.6632817] Fitting Results: (array([ 1.66328170e+00, 1.73123467e-10, -3.04855113e-09]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [ -28.67021628 -57.98188626 -101.70522445] Fitting Results: (array([-2.03585015e+02, 3.06552247e+04, -3.11370842e+05]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [ 1.13520863 -1.41175421 -5.25843639] Fitting Results: (array([-1.42407075e+01, 2.70506010e+03, -2.75360235e+04]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.6632817 1.6632817 1.6632817] Fitting Results: (array([ 1.66328170e+00, 1.02660983e-10, -8.12858328e-09]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [ -28.67021628 -57.98188626 -101.70522445] Fitting Results: (array([-1.92514078e+02, 2.34583776e+04, -8.30231710e+05]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [ 1.13520863 -1.41175421 -5.25843639] Fitting Results: (array([-1.32616512e+01, 2.06860824e+03, -7.34213896e+04]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[1.6632817002216924, 1.663281700220978], [1.6632817002213782], [1.6632817002204008], [1.6632817002205693], [1.6632817002206763]] Formation Energy Fits By Size: [[-88.73511377618863, -161.7647549385957], [-120.8543543805323], [-220.7688358777584], [-203.5850145673344], [-192.51407753329343]] Relaxation Volume Fits By Size: [[-4.083977518885804, -10.542340493364641], [-6.924436693896121], [-15.76035561181769], [-14.240707513527013], [-13.261651219461]] [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" 1.663281700220978 "source-unit" "eV" "source-std-uncert-value" 8.651925145386485e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.521392315626145 "source-unit" "angstrom" } "host-b" { "source-value" 3.521392315626145 "source-unit" "angstrom" } "host-c" { "source-value" 3.521392315626145 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.789999983687851 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.521392315626145 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521392315626145 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521392315626145 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } { "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" -161.7647549385957 "source-unit" "eV" "source-std-uncert-value" 59.00408093922613 } "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" [ "fcc" ] } "host-a" { "source-value" 3.521392315626145 "source-unit" "angstrom" } "host-b" { "source-value" 3.521392315626145 "source-unit" "angstrom" } "host-c" { "source-value" 3.521392315626145 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.789999983687851 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.521392315626145 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521392315626145 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521392315626145 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -10.542340493364641 "source-unit" "angstrom^3" "source-std-uncert-value" 5.218016677675144 } "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" [ "fcc" ] } "host-a" { "source-value" 3.521392315626145 "source-unit" "angstrom" } "host-b" { "source-value" 3.521392315626145 "source-unit" "angstrom" } "host-c" { "source-value" 3.521392315626145 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } } ]