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: Ti hcp EAM_Dynamo_ZhouJohnsonWadley_2004_Ti__MO_723456820410_006 [2.933861489593987, 4.790975750338031] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.66930745 0. 0. ] [-7.33465372 12.70399291 0. ] [ 0. 0. 23.95487875]] Unrelaxed Cell Vector: [14.669307447969935, -7.334653723984967, 12.703992905866235, 0.0, 0.0, 23.954878751690156] Unrelaxed Cell Energy: -1217.4995074626527 Energy of Unrelaxed Cell With Vacancy: -1217.4995074626527 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:13:57 -1210.936765 0.221689 FIRE: 1 17:13:57 -1210.938509 0.208071 FIRE: 2 17:13:57 -1210.945315 0.180624 FIRE: 3 17:13:57 -1210.955760 0.142350 FIRE: 4 17:13:57 -1210.965462 0.096545 FIRE: 5 17:13:57 -1210.972199 0.049706 FIRE: 6 17:13:57 -1210.975444 0.040473 FIRE: 7 17:13:57 -1210.973325 0.050831 FIRE: 8 17:13:57 -1210.973215 0.049558 FIRE: 9 17:13:57 -1210.973579 0.047045 FIRE: 10 17:13:57 -1210.973783 0.043354 FIRE: 11 17:13:57 -1210.973484 0.038574 FIRE: 12 17:13:57 -1210.974127 0.032824 FIRE: 13 17:13:57 -1210.975057 0.026248 FIRE: 14 17:13:57 -1210.975025 0.021593 FIRE: 15 17:13:57 -1210.975225 0.016492 FIRE: 16 17:13:57 -1210.975282 0.010541 FIRE: 17 17:13:57 -1210.975735 0.010279 FIRE: 18 17:13:57 -1210.975398 0.018266 FIRE: 19 17:13:57 -1210.975409 0.018043 FIRE: 20 17:13:57 -1210.975429 0.017598 FIRE: 21 17:13:57 -1210.975458 0.016940 FIRE: 22 17:13:57 -1210.975794 0.016079 FIRE: 23 17:13:57 -1210.975837 0.015029 FIRE: 24 17:13:57 -1210.975884 0.013808 FIRE: 25 17:13:57 -1210.975932 0.012438 FIRE: 26 17:13:57 -1210.975985 0.010814 FIRE: 27 17:13:57 -1210.976041 0.008943 FIRE: 28 17:13:57 -1210.975797 0.006756 FIRE: 29 17:13:57 -1210.975846 0.004364 FIRE: 30 17:13:57 -1210.975586 0.003523 FIRE: 31 17:13:57 -1210.975317 0.004254 FIRE: 32 17:13:57 -1210.975042 0.005043 FIRE: 33 17:13:57 -1210.974769 0.006328 FIRE: 34 17:13:57 -1210.974804 0.006990 FIRE: 35 17:13:57 -1210.974551 0.006694 FIRE: 36 17:13:57 -1210.974601 0.005404 FIRE: 37 17:13:57 -1210.974038 0.003475 FIRE: 38 17:13:57 -1210.973743 0.002517 FIRE: 39 17:13:57 -1210.973745 0.002423 FIRE: 40 17:13:57 -1210.973447 0.002242 FIRE: 41 17:13:57 -1210.973451 0.001995 FIRE: 42 17:13:57 -1210.973454 0.001738 FIRE: 43 17:13:57 -1210.973457 0.001555 FIRE: 44 17:13:57 -1210.973460 0.001341 FIRE: 45 17:13:57 -1210.973463 0.001161 FIRE: 46 17:13:57 -1210.973464 0.001210 FIRE: 47 17:13:57 -1210.973465 0.001293 FIRE: 48 17:13:57 -1210.973466 0.001295 FIRE: 49 17:13:57 -1210.973467 0.001140 FIRE: 50 17:13:57 -1210.973168 0.000810 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.613700 Iterations: 387 Function evaluations: 716 Current VFE: 1.6137002323537217 Energy of Supercell: -1217.4995074626527 Unrelaxed Cell Volume: 4464.201925385827 Current Relaxed Cell Volume: 4450.062523603388 Current Relaxation Volume: 14.139401782438654 Current Cell: [[ 1.46728523e+01 0.00000000e+00 0.00000000e+00] [-7.33646418e+00 1.27070419e+01 0.00000000e+00] [ 1.04819885e-04 1.75536009e-04 2.38675096e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:14:01 -1211.015809 0.011732 FIRE: 1 17:14:01 -1211.015819 0.010916 FIRE: 2 17:14:01 -1211.015635 0.009388 FIRE: 3 17:14:01 -1211.015605 0.007369 FIRE: 4 17:14:01 -1211.015572 0.005229 FIRE: 5 17:14:01 -1211.015585 0.003606 FIRE: 6 17:14:01 -1211.015593 0.003210 FIRE: 7 17:14:01 -1211.015597 0.003592 FIRE: 8 17:14:01 -1211.015549 0.003852 FIRE: 9 17:14:01 -1211.015549 0.003743 FIRE: 10 17:14:01 -1211.015401 0.003527 FIRE: 11 17:14:01 -1211.015402 0.003213 FIRE: 12 17:14:01 -1211.015403 0.002810 FIRE: 13 17:14:01 -1211.015404 0.002333 FIRE: 14 17:14:01 -1211.015356 0.001800 FIRE: 15 17:14:01 -1211.015307 0.001479 FIRE: 16 17:14:01 -1211.015308 0.001359 FIRE: 17 17:14:01 -1211.015309 0.001176 FIRE: 18 17:14:01 -1211.015309 0.000913 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.613748 Iterations: 575 Function evaluations: 1093 Current VFE: 1.6137477831794058 Energy of Supercell: -1217.4995074626527 Unrelaxed Cell Volume: 4464.201925385827 Current Relaxed Cell Volume: 4450.386751813305 Current Relaxation Volume: 13.815173572522326 Current Cell: [[ 1.46734790e+01 0.00000000e+00 0.00000000e+00] [-7.33676192e+00 1.27075998e+01 0.00000000e+00] [ 1.05768852e-04 1.73970376e-04 2.38671811e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 17:14:08 -1211.015762 0.000900 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.613747 Iterations: 332 Function evaluations: 636 Step Time Energy fmax FIRE: 0 17:14:12 -1211.015762 0.000900 FIRE: 1 17:14:12 -1211.015687 0.000845 FIRE: 2 17:14:12 -1211.015638 0.000743 FIRE: 3 17:14:12 -1211.015563 0.000607 FIRE: 4 17:14:12 -1211.015564 0.000457 FIRE: 5 17:14:12 -1211.015564 0.000502 FIRE: 6 17:14:12 -1211.015490 0.000608 FIRE: 7 17:14:12 -1211.015390 0.000640 FIRE: 8 17:14:12 -1211.015266 0.000561 FIRE: 9 17:14:12 -1211.015192 0.000357 FIRE: 10 17:14:12 -1211.015167 0.000312 FIRE: 11 17:14:12 -1211.015167 0.000360 FIRE: 12 17:14:12 -1211.015167 0.000389 FIRE: 13 17:14:12 -1211.015167 0.000361 FIRE: 14 17:14:12 -1211.015167 0.000306 FIRE: 15 17:14:12 -1211.015167 0.000230 FIRE: 16 17:14:12 -1211.015167 0.000139 FIRE: 17 17:14:12 -1211.015167 0.000098 FIRE: 18 17:14:12 -1211.015167 0.000096 FIRE: 19 17:14:12 -1211.015167 0.000138 FIRE: 20 17:14:12 -1211.015167 0.000135 Optimization terminated successfully. Current function value: 1.614162 Iterations: 457 Function evaluations: 901 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.614162080233882 Vacancy Formation Energy (unrelaxed): 1.6927446587069426 Unrelaxed Cell Volume: 4464.201925385827 Relaxed Cell Volume: 4450.386751813305 Relaxation Volume: 13.815173572522326 Relaxed Cell Vector: [14.673679446276967, -7.336852456511384, 12.707757475165707, 0.00010088162168629523, 0.00018816980558735677, 23.86671631717916] Unrelaxed Cell Vector: [14.669307447969935, -7.334653723984967, 12.703992905866235, 0.0, 0.0, 23.954878751690156] Relaxed Cell: [[ 1.46736794e+01 0.00000000e+00 0.00000000e+00] [-7.33685246e+00 1.27077575e+01 0.00000000e+00] [ 1.00881622e-04 1.88169806e-04 2.38667163e+01]] Unrelaxed Cell: [[14.66930745 0. 0. ] [-7.33465372 12.70399291 0. ] [ 0. 0. 23.95487875]] Supercell Size: 6 Unrelaxed Cell: [[17.60316894 0. 0. ] [-8.80158447 15.24479149 0. ] [ 0. 0. 28.7458545 ]] Unrelaxed Cell Vector: [17.60316893756392, -8.80158446878196, 15.244791487039482, 0.0, 0.0, 28.745854502028187] Unrelaxed Cell Energy: -2103.83914889551 Energy of Unrelaxed Cell With Vacancy: -2103.83914889551 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:14:17 -2097.276406 0.221689 FIRE: 1 17:14:17 -2097.277851 0.208076 FIRE: 2 17:14:17 -2097.283761 0.180646 FIRE: 3 17:14:17 -2097.292712 0.142394 FIRE: 4 17:14:17 -2097.301525 0.096618 FIRE: 5 17:14:17 -2097.307692 0.049829 FIRE: 6 17:14:17 -2097.310120 0.043334 FIRE: 7 17:14:17 -2097.307585 0.050853 FIRE: 8 17:14:17 -2097.308088 0.049577 FIRE: 9 17:14:17 -2097.308179 0.047059 FIRE: 10 17:14:17 -2097.308422 0.043361 FIRE: 11 17:14:17 -2097.309072 0.038574 FIRE: 12 17:14:17 -2097.309177 0.032821 FIRE: 13 17:14:17 -2097.309878 0.027279 FIRE: 14 17:14:17 -2097.309923 0.023328 FIRE: 15 17:14:17 -2097.310217 0.018630 FIRE: 16 17:14:17 -2097.310983 0.013230 FIRE: 17 17:14:17 -2097.309763 0.012061 FIRE: 18 17:14:17 -2097.308649 0.020514 FIRE: 19 17:14:17 -2097.308361 0.020295 FIRE: 20 17:14:17 -2097.308383 0.019860 FIRE: 21 17:14:17 -2097.308116 0.019215 FIRE: 22 17:14:17 -2097.307857 0.018373 FIRE: 23 17:14:17 -2097.307605 0.017346 FIRE: 24 17:14:17 -2097.306760 0.016154 FIRE: 25 17:14:17 -2097.306516 0.014818 FIRE: 26 17:14:17 -2097.306579 0.013208 FIRE: 27 17:14:17 -2097.306647 0.011317 FIRE: 28 17:14:17 -2097.305519 0.009180 FIRE: 29 17:14:17 -2097.305288 0.006912 FIRE: 30 17:14:17 -2097.304752 0.005671 FIRE: 31 17:14:17 -2097.304808 0.006021 FIRE: 32 17:14:18 -2097.304562 0.006102 FIRE: 33 17:14:18 -2097.304316 0.005793 FIRE: 34 17:14:18 -2097.304077 0.005547 FIRE: 35 17:14:18 -2097.302346 0.005470 FIRE: 36 17:14:18 -2097.302106 0.004272 FIRE: 37 17:14:18 -2097.302141 0.002897 FIRE: 38 17:14:18 -2097.302140 0.003485 FIRE: 39 17:14:18 -2097.302143 0.003413 FIRE: 40 17:14:18 -2097.302147 0.003270 FIRE: 41 17:14:18 -2097.302153 0.003063 FIRE: 42 17:14:18 -2097.302160 0.002796 FIRE: 43 17:14:18 -2097.301868 0.002478 FIRE: 44 17:14:18 -2097.301875 0.002122 FIRE: 45 17:14:18 -2097.301882 0.001741 FIRE: 46 17:14:18 -2097.301588 0.001658 FIRE: 47 17:14:18 -2097.301295 0.001761 FIRE: 48 17:14:18 -2097.301301 0.001744 FIRE: 49 17:14:18 -2097.300708 0.001506 FIRE: 50 17:14:18 -2097.300714 0.000991 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: 1.6120805019331783 Energy of Supercell: -2103.83914889551 Unrelaxed Cell Volume: 7714.140927066702 Current Relaxed Cell Volume: 7700.7231060401255 Current Relaxation Volume: 13.417821026576348 Current Cell: [[ 1.76009760e+01 0.00000000e+00 0.00000000e+00] [-8.78282665e+00 1.52770040e+01 0.00000000e+00] [ 1.48406482e-04 -6.93599276e-05 2.86389154e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:14:28 -2097.357070 0.014787 FIRE: 1 17:14:28 -2097.357251 0.013872 FIRE: 2 17:14:28 -2097.357522 0.012443 FIRE: 3 17:14:28 -2097.358080 0.010780 FIRE: 4 17:14:28 -2097.358467 0.008946 FIRE: 5 17:14:28 -2097.358993 0.007176 FIRE: 6 17:14:28 -2097.359419 0.005767 FIRE: 7 17:14:28 -2097.359588 0.005937 FIRE: 8 17:14:28 -2097.359540 0.006013 FIRE: 9 17:14:28 -2097.359266 0.005006 FIRE: 10 17:14:28 -2097.358271 0.003070 FIRE: 11 17:14:28 -2097.358273 0.003009 FIRE: 12 17:14:28 -2097.358277 0.002892 FIRE: 13 17:14:28 -2097.358282 0.002726 FIRE: 14 17:14:28 -2097.358289 0.002524 FIRE: 15 17:14:28 -2097.358271 0.002298 FIRE: 16 17:14:28 -2097.358279 0.002060 FIRE: 17 17:14:28 -2097.358262 0.001818 FIRE: 18 17:14:28 -2097.358271 0.001545 FIRE: 19 17:14:28 -2097.358279 0.001231 FIRE: 20 17:14:28 -2097.358287 0.001196 FIRE: 21 17:14:28 -2097.358294 0.000962 Relaxation Completed. Steps: 21 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.603042 Iterations: 430 Function evaluations: 794 Current VFE: 1.6030420352358306 Energy of Supercell: -2103.83914889551 Unrelaxed Cell Volume: 7714.140927066702 Current Relaxed Cell Volume: 7699.428752989656 Current Relaxation Volume: 14.712174077046257 Current Cell: [[ 1.76049800e+01 0.00000000e+00 0.00000000e+00] [-8.81008436e+00 1.52692417e+01 0.00000000e+00] [ 1.48756506e-04 -7.05883615e-05 2.86421424e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 17:14:34 -2097.366109 0.006656 FIRE: 1 17:14:34 -2097.366049 0.006382 FIRE: 2 17:14:34 -2097.365874 0.005868 FIRE: 3 17:14:34 -2097.365497 0.005174 FIRE: 4 17:14:34 -2097.364752 0.004383 FIRE: 5 17:14:34 -2097.363422 0.003579 FIRE: 6 17:14:34 -2097.362312 0.003090 FIRE: 7 17:14:34 -2097.361750 0.002847 FIRE: 8 17:14:34 -2097.361182 0.002718 FIRE: 9 17:14:34 -2097.360597 0.002249 FIRE: 10 17:14:34 -2097.358963 0.001275 FIRE: 11 17:14:34 -2097.358964 0.001239 FIRE: 12 17:14:34 -2097.358990 0.001169 FIRE: 13 17:14:34 -2097.359017 0.001068 FIRE: 14 17:14:34 -2097.359118 0.000995 Relaxation Completed. Steps: 14 Cell Size Relaxation... Current VFE: 1.6067569929564343 Energy of Supercell: -2103.83914889551 Unrelaxed Cell Volume: 7714.140927066702 Current Relaxed Cell Volume: 7701.968884963762 Current Relaxation Volume: 12.172042102939486 Current Cell: [[ 1.76035765e+01 0.00000000e+00 0.00000000e+00] [-8.80927620e+00 1.52780990e+01 0.00000000e+00] [ 1.48586866e-04 -7.20521355e-05 2.86372642e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 17:14:45 -2097.362394 0.003277 FIRE: 1 17:14:45 -2097.362354 0.003129 FIRE: 2 17:14:45 -2097.362323 0.002848 FIRE: 3 17:14:45 -2097.362448 0.002463 FIRE: 4 17:14:45 -2097.362554 0.002019 FIRE: 5 17:14:45 -2097.362610 0.001636 FIRE: 6 17:14:45 -2097.362790 0.001314 FIRE: 7 17:14:45 -2097.362965 0.001073 FIRE: 8 17:14:45 -2097.363059 0.001120 FIRE: 9 17:14:45 -2097.363268 0.000967 Relaxation Completed. Steps: 9 Cell Size Relaxation... Current VFE: 1.6025010747839588 Energy of Supercell: -2103.83914889551 Unrelaxed Cell Volume: 7714.140927066702 Current Relaxed Cell Volume: 7698.448631457919 Current Relaxation Volume: 15.692295608782842 Current Cell: [[ 1.76026162e+01 0.00000000e+00 0.00000000e+00] [-8.79835671e+00 1.52703450e+01 0.00000000e+00] [ 1.07612695e-04 -8.17256606e-05 2.86402726e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 17:14:55 -2097.366650 0.003952 FIRE: 1 17:14:55 -2097.366562 0.003756 FIRE: 2 17:14:55 -2097.366536 0.003383 FIRE: 3 17:14:55 -2097.366418 0.002870 FIRE: 4 17:14:55 -2097.366431 0.002272 FIRE: 5 17:14:55 -2097.366221 0.001662 FIRE: 6 17:14:55 -2097.365860 0.001277 FIRE: 7 17:14:55 -2097.365071 0.001195 FIRE: 8 17:14:55 -2097.363978 0.001069 FIRE: 9 17:14:55 -2097.363173 0.000896 Relaxation Completed. Steps: 9 Cell Size Relaxation... Current VFE: 1.6033336878617774 Energy of Supercell: -2103.83914889551 Unrelaxed Cell Volume: 7714.140927066702 Current Relaxed Cell Volume: 7697.961095463741 Current Relaxation Volume: 16.179831602960803 Current Cell: [[ 1.76028399e+01 0.00000000e+00 0.00000000e+00] [-8.80253282e+00 1.52688213e+01 0.00000000e+00] [ 1.07363047e-04 -8.24147004e-05 2.86409527e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 17:15:05 -2097.365792 0.001180 FIRE: 1 17:15:05 -2097.365744 0.001109 FIRE: 2 17:15:05 -2097.365646 0.000975 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.603395 Iterations: 628 Function evaluations: 1163 Current VFE: 1.6033952611314817 Energy of Supercell: -2103.83914889551 Unrelaxed Cell Volume: 7714.140927066702 Current Relaxed Cell Volume: 7697.937492449579 Current Relaxation Volume: 16.203434617123094 Current Cell: [[ 1.76028692e+01 0.00000000e+00 0.00000000e+00] [-8.80249475e+00 1.52688279e+01 0.00000000e+00] [ 1.09637521e-04 -8.28435963e-05 2.86408050e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax FIRE: 0 17:15:15 -2097.365756 0.000968 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.603395 Iterations: 207 Function evaluations: 448 Step Time Energy fmax FIRE: 0 17:15:19 -2097.365756 0.000968 FIRE: 1 17:15:19 -2097.365657 0.000914 FIRE: 2 17:15:19 -2097.365559 0.000813 FIRE: 3 17:15:19 -2097.365462 0.000677 FIRE: 4 17:15:19 -2097.365466 0.000578 FIRE: 5 17:15:19 -2097.365394 0.000635 FIRE: 6 17:15:19 -2097.365298 0.000543 FIRE: 7 17:15:19 -2097.365002 0.000516 FIRE: 8 17:15:19 -2097.364880 0.000478 FIRE: 9 17:15:19 -2097.364731 0.000383 FIRE: 10 17:15:19 -2097.364233 0.000275 FIRE: 11 17:15:19 -2097.364233 0.000266 FIRE: 12 17:15:19 -2097.364233 0.000248 FIRE: 13 17:15:19 -2097.364208 0.000244 FIRE: 14 17:15:19 -2097.364208 0.000227 FIRE: 15 17:15:19 -2097.364208 0.000203 FIRE: 16 17:15:19 -2097.364208 0.000173 FIRE: 17 17:15:19 -2097.364208 0.000140 FIRE: 18 17:15:19 -2097.364208 0.000116 FIRE: 19 17:15:19 -2097.364233 0.000206 FIRE: 20 17:15:19 -2097.364233 0.000172 Optimization terminated successfully. Current function value: 1.603869 Iterations: 416 Function evaluations: 814 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.603868629554654 Vacancy Formation Energy (unrelaxed): 1.6927446586983024 Unrelaxed Cell Volume: 7714.140927066702 Relaxed Cell Volume: 7697.937492449579 Relaxation Volume: 16.203434617123094 Relaxed Cell Vector: [17.602667496354208, -8.800644573936344, 15.268069299749456, 0.0001103888151921016, -8.322699947765864e-05, 28.641427363034573] Unrelaxed Cell Vector: [17.60316893756392, -8.80158446878196, 15.244791487039482, 0.0, 0.0, 28.745854502028187] Relaxed Cell: [[ 1.76026675e+01 0.00000000e+00 0.00000000e+00] [-8.80064457e+00 1.52680693e+01 0.00000000e+00] [ 1.10388815e-04 -8.32269995e-05 2.86414274e+01]] Unrelaxed Cell: [[17.60316894 0. 0. ] [-8.80158447 15.24479149 0. ] [ 0. 0. 28.7458545 ]] Supercell Size: 7 Unrelaxed Cell: [[ 20.53703043 0. 0. ] [-10.26851521 17.78559007 0. ] [ 0. 0. 33.53683025]] Unrelaxed Cell Vector: [20.53703042715791, -10.268515213578954, 17.785590068212727, 0.0, 0.0, 33.536830252366215] Unrelaxed Cell Energy: -3340.8186484764815 Energy of Unrelaxed Cell With Vacancy: -3340.8186484764815 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:15:26 -3334.255906 0.221689 FIRE: 1 17:15:26 -3334.257351 0.208077 FIRE: 2 17:15:26 -3334.262362 0.180640 FIRE: 3 17:15:26 -3334.270713 0.142383 FIRE: 4 17:15:26 -3334.278928 0.096608 FIRE: 5 17:15:26 -3334.284197 0.049824 FIRE: 6 17:15:26 -3334.287231 0.043630 FIRE: 7 17:15:26 -3334.283522 0.050864 FIRE: 8 17:15:26 -3334.283728 0.049588 FIRE: 9 17:15:26 -3334.283225 0.047068 FIRE: 10 17:15:26 -3334.283476 0.043369 FIRE: 11 17:15:26 -3334.283539 0.038580 FIRE: 12 17:15:26 -3334.283958 0.032827 FIRE: 13 17:15:26 -3334.283480 0.027486 FIRE: 14 17:15:26 -3334.282951 0.023569 FIRE: 15 17:15:26 -3334.282978 0.018930 FIRE: 16 17:15:26 -3334.281994 0.013630 FIRE: 17 17:15:26 -3334.279940 0.012165 FIRE: 18 17:15:26 -3334.278311 0.020763 FIRE: 19 17:15:26 -3334.277475 0.027075 FIRE: 20 17:15:26 -3334.277497 0.026716 FIRE: 21 17:15:26 -3334.277539 0.026002 FIRE: 22 17:15:26 -3334.277299 0.024947 FIRE: 23 17:15:26 -3334.276775 0.023571 FIRE: 24 17:15:26 -3334.276861 0.021899 FIRE: 25 17:15:26 -3334.276952 0.019962 FIRE: 26 17:15:26 -3334.276447 0.017801 FIRE: 27 17:15:26 -3334.275648 0.015210 FIRE: 28 17:15:26 -3334.274850 0.012197 FIRE: 29 17:15:26 -3334.273744 0.008857 FIRE: 30 17:15:26 -3334.272323 0.005537 FIRE: 31 17:15:26 -3334.270583 0.006618 FIRE: 32 17:15:26 -3334.268829 0.007418 FIRE: 33 17:15:26 -3334.267971 0.007724 FIRE: 34 17:15:26 -3334.266826 0.009170 FIRE: 35 17:15:26 -3334.266000 0.009397 FIRE: 36 17:15:26 -3334.263988 0.008026 FIRE: 37 17:15:26 -3334.262561 0.005023 FIRE: 38 17:15:26 -3334.261388 0.003090 FIRE: 39 17:15:26 -3334.261391 0.002968 FIRE: 40 17:15:26 -3334.260796 0.002730 FIRE: 41 17:15:26 -3334.260204 0.002388 FIRE: 42 17:15:26 -3334.260211 0.001961 FIRE: 43 17:15:26 -3334.259620 0.001709 FIRE: 44 17:15:26 -3334.259627 0.001508 FIRE: 45 17:15:26 -3334.259634 0.001381 FIRE: 46 17:15:26 -3334.259341 0.001317 FIRE: 47 17:15:26 -3334.258449 0.001274 FIRE: 48 17:15:26 -3334.258756 0.001304 FIRE: 49 17:15:26 -3334.258464 0.001099 FIRE: 50 17:15:26 -3334.258172 0.000841 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599633 Iterations: 540 Function evaluations: 1042 Current VFE: 1.599632787794235 Energy of Supercell: -3340.8186484764815 Unrelaxed Cell Volume: 12249.7700832587 Current Relaxed Cell Volume: 12231.008551007642 Current Relaxation Volume: 18.76153225105736 Current Cell: [[ 2.05806173e+01 0.00000000e+00 0.00000000e+00] [-1.02670077e+01 1.77854554e+01 0.00000000e+00] [ 1.43887508e-04 1.62810299e-04 3.34148013e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:15:39 -3334.349018 0.014931 FIRE: 1 17:15:39 -3334.349166 0.014007 FIRE: 2 17:15:39 -3334.349491 0.012304 FIRE: 3 17:15:39 -3334.349754 0.010442 FIRE: 4 17:15:39 -3334.350226 0.008747 FIRE: 5 17:15:39 -3334.350248 0.007108 FIRE: 6 17:15:39 -3334.350113 0.005632 FIRE: 7 17:15:39 -3334.349740 0.006017 FIRE: 8 17:15:39 -3334.348991 0.006298 FIRE: 9 17:15:39 -3334.347273 0.005225 FIRE: 10 17:15:39 -3334.346129 0.002969 FIRE: 11 17:15:39 -3334.346132 0.002905 FIRE: 12 17:15:39 -3334.346163 0.002781 FIRE: 13 17:15:39 -3334.346145 0.002610 FIRE: 14 17:15:39 -3334.346180 0.002406 FIRE: 15 17:15:39 -3334.346191 0.002185 FIRE: 16 17:15:39 -3334.346177 0.001965 FIRE: 17 17:15:39 -3334.346164 0.001754 FIRE: 18 17:15:39 -3334.346177 0.001529 FIRE: 19 17:15:39 -3334.346140 0.001274 FIRE: 20 17:15:39 -3334.346153 0.001248 FIRE: 21 17:15:39 -3334.346188 0.001006 FIRE: 22 17:15:39 -3334.346270 0.000585 Relaxation Completed. Steps: 22 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591932 Iterations: 580 Function evaluations: 1062 Current VFE: 1.5919316155859633 Energy of Supercell: -3340.8186484764815 Unrelaxed Cell Volume: 12249.7700832587 Current Relaxed Cell Volume: 12246.249054059519 Current Relaxation Volume: 3.5210291991807026 Current Cell: [[ 2.05963977e+01 0.00000000e+00 0.00000000e+00] [-1.02880045e+01 1.77991047e+01 0.00000000e+00] [ 1.46060876e-04 1.63710443e-04 3.34051680e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 17:15:52 -3334.356719 0.005446 FIRE: 1 17:15:52 -3334.356711 0.005158 FIRE: 2 17:15:52 -3334.356742 0.004613 FIRE: 3 17:15:52 -3334.356710 0.003870 FIRE: 4 17:15:52 -3334.356711 0.003020 FIRE: 5 17:15:52 -3334.356688 0.002180 FIRE: 6 17:15:52 -3334.356612 0.001634 FIRE: 7 17:15:52 -3334.356554 0.001750 FIRE: 8 17:15:52 -3334.356561 0.001617 FIRE: 9 17:15:52 -3334.356501 0.001087 FIRE: 10 17:15:52 -3334.356319 0.000966 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591766 Iterations: 332 Function evaluations: 661 Current VFE: 1.5917661461967327 Energy of Supercell: -3340.8186484764815 Unrelaxed Cell Volume: 12249.7700832587 Current Relaxed Cell Volume: 12245.144315619598 Current Relaxation Volume: 4.625767639101468 Current Cell: [[ 2.05951999e+01 0.00000000e+00 0.00000000e+00] [-1.02927978e+01 1.77986936e+01 0.00000000e+00] [ 1.50338627e-04 1.63009040e-04 3.34048687e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 17:16:00 -3334.356884 0.001609 FIRE: 1 17:16:00 -3334.356885 0.001542 FIRE: 2 17:16:00 -3334.356887 0.001414 FIRE: 3 17:16:00 -3334.356889 0.001236 FIRE: 4 17:16:00 -3334.356892 0.001026 FIRE: 5 17:16:00 -3334.356894 0.000807 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591730 Iterations: 547 Function evaluations: 1000 Current VFE: 1.591729699156076 Energy of Supercell: -3340.8186484764815 Unrelaxed Cell Volume: 12249.7700832587 Current Relaxed Cell Volume: 12245.121955611176 Current Relaxation Volume: 4.648127647524234 Current Cell: [[ 2.05951336e+01 0.00000000e+00 0.00000000e+00] [-1.02927480e+01 1.77987642e+01 0.00000000e+00] [ 2.50036841e-04 5.86760654e-05 3.34047827e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 17:16:11 -3334.356921 0.000799 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591730 Iterations: 249 Function evaluations: 510 Step Time Energy fmax FIRE: 0 17:16:17 -3334.356921 0.000799 FIRE: 1 17:16:17 -3334.356821 0.000784 FIRE: 2 17:16:17 -3334.356822 0.000754 FIRE: 3 17:16:17 -3334.356823 0.000709 FIRE: 4 17:16:18 -3334.356799 0.000650 FIRE: 5 17:16:18 -3334.356800 0.000578 FIRE: 6 17:16:18 -3334.356801 0.000493 FIRE: 7 17:16:18 -3334.356752 0.000397 FIRE: 8 17:16:18 -3334.356728 0.000337 FIRE: 9 17:16:18 -3334.356729 0.000269 FIRE: 10 17:16:18 -3334.356729 0.000169 FIRE: 11 17:16:18 -3334.356729 0.000168 FIRE: 12 17:16:18 -3334.356729 0.000166 FIRE: 13 17:16:18 -3334.356729 0.000163 FIRE: 14 17:16:18 -3334.356729 0.000159 FIRE: 15 17:16:18 -3334.356729 0.000154 FIRE: 16 17:16:18 -3334.356729 0.000147 FIRE: 17 17:16:18 -3334.356729 0.000139 FIRE: 18 17:16:18 -3334.356729 0.000128 FIRE: 19 17:16:18 -3334.356729 0.000114 FIRE: 20 17:16:18 -3334.356729 0.000096 Optimization terminated successfully. Current function value: 1.591795 Iterations: 382 Function evaluations: 784 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.5917946134850354 Vacancy Formation Energy (unrelaxed): 1.6927446587014856 Unrelaxed Cell Volume: 12249.7700832587 Relaxed Cell Volume: 12245.121955611176 Relaxation Volume: 4.648127647524234 Relaxed Cell Vector: [20.596564048532684, -10.295220047171451, 17.798740478215656, 0.00025231132213334926, 5.938331601461595e-05, 33.40478276283616] Unrelaxed Cell Vector: [20.53703042715791, -10.268515213578954, 17.785590068212727, 0.0, 0.0, 33.536830252366215] Relaxed Cell: [[ 2.05965640e+01 0.00000000e+00 0.00000000e+00] [-1.02952200e+01 1.77987405e+01 0.00000000e+00] [ 2.52311322e-04 5.93833160e-05 3.34047828e+01]] Unrelaxed Cell: [[ 20.53703043 0. 0. ] [-10.26851521 17.78559007 0. ] [ 0. 0. 33.53683025]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.6927446587069426, 1.6927446586983024, 1.6927446587014856] Formation Energy By Size: [1.614162080233882, 1.603868629554654, 1.5917946134850354] Relaxation Volume By Size: [13.815173572522326, 16.203434617123094, 4.648127647524234] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.69274466 1.69274466] Fitting Results: (array([1.69274466e+00, 2.56358012e-09]), 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: [1.61416208 1.60386863] Fitting Results: (array([1.58972927, 3.05410075]), 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: [13.81517357 16.20343462] Fitting Results: (array([ 19.48401298, -708.60492532]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.69274466 1.69274466] Fitting Results: (array([ 1.69274466e+00, -1.85685250e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.60386863 1.59179461] Fitting Results: (array([1.57125928, 7.04361971]), 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: [16.20343462 4.64812765] Fitting Results: (array([ -15.00499287, 6741.02033672]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.69274466 1.69274466 1.69274466] Fitting Results: (array([1.69274466e+00, 1.28045217e-09]), array([1.6245678e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.61416208 1.60386863 1.59179461] Fitting Results: (array([1.58144922, 4.21211445]), array([1.32317659e-05]), 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: [13.81517357 16.20343462 4.64812765] Fitting Results: (array([ 4.0226754 , 1453.75304688]), array([46.13660106]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.69274466 1.69274466 1.69274466] Fitting Results: (array([ 1.69274466e+00, -2.55658659e-08, 1.14446226e-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: [1.61416208 1.60386863 1.59179461] Fitting Results: (array([ 1.55189557, 28.44051329, -103.28600035]), 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: [13.81517357 16.20343462 4.64812765] Fitting Results: (array([-5.11628216e+01, 4.66954211e+04, -1.92865858e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.69274466 1.69274466 1.69274466] Fitting Results: (array([ 1.69274466e+00, -1.26723407e-08, 2.68291297e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.61416208 1.60386863 1.59179461] Fitting Results: (array([ 1.55720891, 16.80430048, -242.12886649]), 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: [13.81517357 16.20343462 4.64812765] Fitting Results: (array([-4.12412280e+01, 2.49671310e+04, -4.52127021e+05]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.69274466 1.69274466 1.69274466] Fitting Results: (array([ 1.69274466e+00, -8.41682504e-09, 8.69417121e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.61416208 1.60386863 1.59179461] Fitting Results: (array([ 1.56066869, 12.9637615 , -784.63589525]), 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: [13.81517357 16.20343462 4.64812765] Fitting Results: (array([-3.47807990e+01, 1.77956959e+04, -1.46514992e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.6927446586864343, 1.6927446587068993], [1.692744658695609], [1.6927446587283552], [1.6927446587224677], [1.6927446587186348]] Formation Energy Fits By Size: [[1.5897292742260445, 1.5712592790674165], [1.581449220245409], [1.5518955744656284], [1.5572089136469616], [1.5606686855131575]] Relaxation Volume Fits By Size: [[19.484012975091183, -15.004992867699023], [4.022675402224825], [-51.16282157384995], [-41.24122795696597], [-34.78079897021625]] [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" 1.6927446587068993 "source-unit" "eV" "source-std-uncert-value" 6.491432895927929e-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" [ "hcp" ] } "host-a" { "source-value" 2.933861489593987 "source-unit" "angstrom" } "host-b" { "source-value" 2.933861489593987 "source-unit" "angstrom" } "host-c" { "source-value" 4.790975750338031 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.869998029850287 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.933861489593987 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.933861489593987 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.790975750338031 "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" [ "Ti" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.5712592790674165 "source-unit" "eV" "source-std-uncert-value" 0.01936381340995135 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.933861489593987 "source-unit" "angstrom" } "host-b" { "source-value" 2.933861489593987 "source-unit" "angstrom" } "host-c" { "source-value" 4.790975750338031 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.869998029850287 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.933861489593987 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.933861489593987 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.790975750338031 "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" [ "Ti" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -15.004992867699023 "source-unit" "angstrom^3" "source-std-uncert-value" 36.1674497393568 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.933861489593987 "source-unit" "angstrom" } "host-b" { "source-value" 2.933861489593987 "source-unit" "angstrom" } "host-c" { "source-value" 4.790975750338031 "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" [ "Ti" ] } } ]