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: Cs bcc Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 [4.8265378177165985] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[24.13268909 0. 0. ] [ 0. 24.13268909 0. ] [ 0. 0. 24.13268909]] Unrelaxed Cell Vector: [24.132689088582993, 0.0, 24.132689088582993, 0.0, 0.0, 24.132689088582993] Unrelaxed Cell Energy: -184.9627349123891 Energy of Unrelaxed Cell With Vacancy: -184.9627349123891 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:43:57 -183.483033 0.140928 FIRE: 1 17:43:57 -183.485396 0.137676 FIRE: 2 17:43:57 -183.489968 0.131267 FIRE: 3 17:43:58 -183.496458 0.121909 FIRE: 4 17:43:58 -183.504475 0.110083 FIRE: 5 17:43:58 -183.513581 0.104492 FIRE: 6 17:43:58 -183.523344 0.098094 FIRE: 7 17:43:59 -183.533392 0.091031 FIRE: 8 17:43:59 -183.544504 0.082623 FIRE: 9 17:43:59 -183.556508 0.072835 FIRE: 10 17:44:00 -183.569253 0.061719 FIRE: 11 17:44:00 -183.582588 0.049449 FIRE: 12 17:44:00 -183.596248 0.040765 FIRE: 13 17:44:01 -183.609730 0.035105 FIRE: 14 17:44:01 -183.622393 0.027456 FIRE: 15 17:44:01 -183.633804 0.022531 FIRE: 16 17:44:02 -183.643776 0.018593 FIRE: 17 17:44:02 -183.651798 0.022396 FIRE: 18 17:44:03 -183.656822 0.022587 FIRE: 19 17:44:03 -183.657661 0.018436 FIRE: 20 17:44:03 -183.658009 0.017347 FIRE: 21 17:44:04 -183.658644 0.015261 FIRE: 22 17:44:04 -183.659464 0.013272 FIRE: 23 17:44:05 -183.660353 0.012501 FIRE: 24 17:44:05 -183.661217 0.011436 FIRE: 25 17:44:05 -183.661996 0.010046 FIRE: 26 17:44:06 -183.662666 0.008339 FIRE: 27 17:44:06 -183.663268 0.006293 FIRE: 28 17:44:06 -183.663738 0.007065 FIRE: 29 17:44:07 -183.664001 0.007393 FIRE: 30 17:44:07 -183.664029 0.005876 FIRE: 31 17:44:07 -183.664046 0.005687 FIRE: 32 17:44:08 -183.664078 0.005316 FIRE: 33 17:44:08 -183.664121 0.004779 FIRE: 34 17:44:09 -183.664170 0.004098 FIRE: 35 17:44:09 -183.664221 0.003303 FIRE: 36 17:44:10 -183.664270 0.002745 FIRE: 37 17:44:10 -183.664314 0.002600 FIRE: 38 17:44:11 -183.664357 0.002772 FIRE: 39 17:44:11 -183.664396 0.003123 FIRE: 40 17:44:12 -183.664429 0.002790 FIRE: 41 17:44:12 -183.664453 0.001821 FIRE: 42 17:44:13 -183.664465 0.002108 FIRE: 43 17:44:13 -183.664468 0.002074 FIRE: 44 17:44:14 -183.664470 0.002046 FIRE: 45 17:44:14 -183.664473 0.001988 FIRE: 46 17:44:15 -183.664478 0.001902 FIRE: 47 17:44:15 -183.664484 0.001786 FIRE: 48 17:44:16 -183.664490 0.001642 FIRE: 49 17:44:16 -183.664497 0.001469 FIRE: 50 17:44:17 -183.664503 0.001380 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -11.692156 Iterations: 238 Function evaluations: 484 Current VFE: -11.692155918725376 Energy of Supercell: -184.9627349123891 Unrelaxed Cell Volume: 14054.556741632294 Current Relaxed Cell Volume: 14117.766222785072 Current Relaxation Volume: -63.20948115277861 Current Cell: [[ 2.15681685e+01 0.00000000e+00 0.00000000e+00] [ 2.51860368e-04 3.03486548e+01 0.00000000e+00] [-2.72252150e-04 1.29030852e-04 2.15681687e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:48:37 -195.915040 0.542235 FIRE: 1 17:48:37 -195.951860 0.521445 FIRE: 2 17:48:38 -196.020933 0.481998 FIRE: 3 17:48:38 -196.114047 0.427577 FIRE: 4 17:48:39 -196.220879 0.362861 FIRE: 5 17:48:40 -196.330714 0.292790 FIRE: 6 17:48:40 -196.433936 0.240977 FIRE: 7 17:48:41 -196.523212 0.196744 FIRE: 8 17:48:41 -196.599965 0.143087 FIRE: 9 17:48:42 -196.655693 0.101076 FIRE: 10 17:48:42 -196.685065 0.095343 FIRE: 11 17:48:43 -196.688369 0.105990 FIRE: 12 17:48:43 -196.689837 0.104216 FIRE: 13 17:48:44 -196.692679 0.100706 FIRE: 14 17:48:44 -196.696713 0.095540 FIRE: 15 17:48:44 -196.701684 0.088840 FIRE: 16 17:48:45 -196.707282 0.080770 FIRE: 17 17:48:45 -196.713167 0.071545 FIRE: 18 17:48:46 -196.718994 0.061450 FIRE: 19 17:48:47 -196.724977 0.054270 FIRE: 20 17:48:48 -196.730599 0.048554 FIRE: 21 17:48:48 -196.735218 0.041315 FIRE: 22 17:48:49 -196.738235 0.032270 FIRE: 23 17:48:49 -196.739450 0.032274 FIRE: 24 17:48:50 -196.739533 0.031998 FIRE: 25 17:48:50 -196.739694 0.031452 FIRE: 26 17:48:51 -196.739930 0.030643 FIRE: 27 17:48:51 -196.740230 0.029586 FIRE: 28 17:48:52 -196.740586 0.028301 FIRE: 29 17:48:53 -196.740984 0.026811 FIRE: 30 17:48:54 -196.741412 0.025148 FIRE: 31 17:48:54 -196.741904 0.023151 FIRE: 32 17:48:55 -196.742452 0.020821 FIRE: 33 17:48:55 -196.743039 0.018208 FIRE: 34 17:48:56 -196.743640 0.015450 FIRE: 35 17:48:56 -196.744230 0.013766 FIRE: 36 17:48:56 -196.744793 0.013881 FIRE: 37 17:48:57 -196.745327 0.014987 FIRE: 38 17:48:57 -196.745855 0.015162 FIRE: 39 17:48:58 -196.746398 0.014082 FIRE: 40 17:48:58 -196.746951 0.011497 FIRE: 41 17:48:58 -196.747440 0.007306 FIRE: 42 17:48:59 -196.747725 0.005453 FIRE: 43 17:48:59 -196.747682 0.007076 FIRE: 44 17:48:59 -196.747692 0.006922 FIRE: 45 17:49:00 -196.747713 0.006618 FIRE: 46 17:49:00 -196.747740 0.006176 FIRE: 47 17:49:01 -196.747773 0.005611 FIRE: 48 17:49:01 -196.747806 0.004946 FIRE: 49 17:49:02 -196.747838 0.004205 FIRE: 50 17:49:02 -196.747867 0.003425 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.538294 Iterations: 178 Function evaluations: 389 Current VFE: -12.538293543224967 Energy of Supercell: -184.9627349123891 Unrelaxed Cell Volume: 14054.556741632294 Current Relaxed Cell Volume: 14107.87857162939 Current Relaxation Volume: -53.32182999709585 Current Cell: [[ 2.15270574e+01 0.00000000e+00 0.00000000e+00] [ 2.53165960e-04 3.04433452e+01 0.00000000e+00] [-2.65564295e-04 1.32928738e-04 2.15270576e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 17:52:23 -196.761178 0.004320 FIRE: 1 17:52:23 -196.761181 0.004221 FIRE: 2 17:52:24 -196.761188 0.004026 FIRE: 3 17:52:24 -196.761197 0.003742 FIRE: 4 17:52:25 -196.761209 0.003376 FIRE: 5 17:52:26 -196.761223 0.002967 FIRE: 6 17:52:26 -196.761237 0.002771 FIRE: 7 17:52:27 -196.761252 0.002546 FIRE: 8 17:52:27 -196.761268 0.002270 FIRE: 9 17:52:27 -196.761284 0.001935 FIRE: 10 17:52:28 -196.761300 0.001537 FIRE: 11 17:52:28 -196.761313 0.001080 FIRE: 12 17:52:29 -196.761323 0.001144 FIRE: 13 17:52:29 -196.761329 0.001609 FIRE: 14 17:52:30 -196.761332 0.001875 FIRE: 15 17:52:30 -196.761332 0.001845 FIRE: 16 17:52:30 -196.761333 0.001784 FIRE: 17 17:52:31 -196.761334 0.001694 FIRE: 18 17:52:32 -196.761335 0.001579 FIRE: 19 17:52:32 -196.761336 0.001440 FIRE: 20 17:52:33 -196.761338 0.001281 FIRE: 21 17:52:33 -196.761339 0.001107 FIRE: 22 17:52:34 -196.761341 0.000902 Relaxation Completed. Steps: 22 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.538457 Iterations: 544 Function evaluations: 937 Current VFE: -12.538456969484855 Energy of Supercell: -184.9627349123891 Unrelaxed Cell Volume: 14054.556741632294 Current Relaxed Cell Volume: 14107.859575591669 Current Relaxation Volume: -53.302833959374766 Current Cell: [[ 2.15269319e+01 0.00000000e+00 0.00000000e+00] [ 8.35448481e-07 3.04436596e+01 0.00000000e+00] [-1.72388598e-06 6.49553767e-07 2.15269318e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 18:00:23 -196.761341 0.000901 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.538457 Iterations: 96 Function evaluations: 250 Step Time Energy fmax FIRE: 0 18:02:21 -196.761341 0.000901 FIRE: 1 18:02:21 -196.761341 0.000891 FIRE: 2 18:02:22 -196.761341 0.000870 FIRE: 3 18:02:22 -196.761342 0.000839 FIRE: 4 18:02:22 -196.761342 0.000798 FIRE: 5 18:02:23 -196.761342 0.000748 FIRE: 6 18:02:23 -196.761343 0.000689 FIRE: 7 18:02:23 -196.761343 0.000622 FIRE: 8 18:02:24 -196.761344 0.000540 FIRE: 9 18:02:24 -196.761344 0.000440 FIRE: 10 18:02:25 -196.761345 0.000324 FIRE: 11 18:02:25 -196.761345 0.000193 FIRE: 12 18:02:26 -196.761346 0.000242 FIRE: 13 18:02:26 -196.761346 0.000296 FIRE: 14 18:02:27 -196.761346 0.000312 FIRE: 15 18:02:27 -196.761346 0.000286 FIRE: 16 18:02:28 -196.761346 0.000245 FIRE: 17 18:02:28 -196.761346 0.000239 FIRE: 18 18:02:28 -196.761346 0.000227 FIRE: 19 18:02:29 -196.761346 0.000211 FIRE: 20 18:02:29 -196.761347 0.000189 Optimization terminated successfully. Current function value: -12.538463 Iterations: 198 Function evaluations: 443 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -12.53846253667973 Vacancy Formation Energy (unrelaxed): 0.739850939649557 Unrelaxed Cell Volume: 14054.556741632294 Relaxed Cell Volume: 14107.859575591669 Relaxation Volume: -53.302833959374766 Relaxed Cell Vector: [21.52693594846892, 8.57706864943635e-07, 30.443663690027883, -1.7734313879190687e-06, 6.347681210357201e-07, 21.526935971044693] Unrelaxed Cell Vector: [24.132689088582993, 0.0, 24.132689088582993, 0.0, 0.0, 24.132689088582993] Relaxed Cell: [[ 2.15269359e+01 0.00000000e+00 0.00000000e+00] [ 8.57706865e-07 3.04436637e+01 0.00000000e+00] [-1.77343139e-06 6.34768121e-07 2.15269360e+01]] Unrelaxed Cell: [[24.13268909 0. 0. ] [ 0. 24.13268909 0. ] [ 0. 0. 24.13268909]] Supercell Size: 6 Unrelaxed Cell: [[28.95922691 0. 0. ] [ 0. 28.95922691 0. ] [ 0. 0. 28.95922691]] Unrelaxed Cell Vector: [28.95922690629959, 0.0, 28.95922690629959, 0.0, 0.0, 28.95922690629959] Unrelaxed Cell Energy: -319.6156059286085 Energy of Unrelaxed Cell With Vacancy: -319.6156059286085 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:05:30 -318.135904 0.140928 FIRE: 1 18:05:31 -318.138268 0.137676 FIRE: 2 18:05:31 -318.142839 0.131267 FIRE: 3 18:05:31 -318.149329 0.121909 FIRE: 4 18:05:32 -318.157346 0.110083 FIRE: 5 18:05:32 -318.166452 0.104492 FIRE: 6 18:05:33 -318.176215 0.098094 FIRE: 7 18:05:33 -318.186263 0.091031 FIRE: 8 18:05:34 -318.197375 0.082623 FIRE: 9 18:05:34 -318.209379 0.072835 FIRE: 10 18:05:34 -318.222124 0.061719 FIRE: 11 18:05:35 -318.235458 0.049449 FIRE: 12 18:05:35 -318.249117 0.040766 FIRE: 13 18:05:35 -318.262596 0.035107 FIRE: 14 18:05:35 -318.275257 0.027462 FIRE: 15 18:05:36 -318.286711 0.022830 FIRE: 16 18:05:36 -318.296972 0.019305 FIRE: 17 18:05:37 -318.306172 0.021430 FIRE: 18 18:05:37 -318.314568 0.022791 FIRE: 19 18:05:37 -318.322304 0.017122 FIRE: 20 18:05:38 -318.327958 0.014020 FIRE: 21 18:05:38 -318.329041 0.015138 FIRE: 22 18:05:39 -318.329508 0.013832 FIRE: 23 18:05:39 -318.330320 0.011376 FIRE: 24 18:05:39 -318.331296 0.008862 FIRE: 25 18:05:39 -318.332288 0.008020 FIRE: 26 18:05:40 -318.333230 0.007183 FIRE: 27 18:05:40 -318.334116 0.006722 FIRE: 28 18:05:40 -318.334931 0.006228 FIRE: 29 18:05:41 -318.335687 0.006640 FIRE: 30 18:05:41 -318.336269 0.005779 FIRE: 31 18:05:41 -318.336608 0.004068 FIRE: 32 18:05:42 -318.336681 0.003851 FIRE: 33 18:05:42 -318.336703 0.003633 FIRE: 34 18:05:42 -318.336743 0.003207 FIRE: 35 18:05:43 -318.336795 0.002599 FIRE: 36 18:05:43 -318.336852 0.002209 FIRE: 37 18:05:44 -318.336907 0.002220 FIRE: 38 18:05:44 -318.336956 0.002194 FIRE: 39 18:05:45 -318.336997 0.002083 FIRE: 40 18:05:45 -318.337036 0.001884 FIRE: 41 18:05:45 -318.337073 0.001941 FIRE: 42 18:05:46 -318.337107 0.002068 FIRE: 43 18:05:46 -318.337134 0.001686 FIRE: 44 18:05:47 -318.337152 0.001427 FIRE: 45 18:05:47 -318.337162 0.001379 FIRE: 46 18:05:48 -318.337175 0.001429 FIRE: 47 18:05:48 -318.337193 0.001855 FIRE: 48 18:05:48 -318.337210 0.001445 FIRE: 49 18:05:49 -318.337214 0.001252 FIRE: 50 18:05:49 -318.337217 0.001177 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -21.089655 Iterations: 479 Function evaluations: 857 Current VFE: -21.08965534947538 Energy of Supercell: -319.6156059286085 Unrelaxed Cell Volume: 24286.27404954062 Current Relaxed Cell Volume: 24395.293989040067 Current Relaxation Volume: -109.01993949944517 Current Cell: [[ 3.64448977e+01 0.00000000e+00 0.00000000e+00] [-1.35962892e-04 2.58722771e+01 0.00000000e+00] [-3.87241475e-04 -5.24908955e-04 2.58722779e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:11:27 -339.965410 0.610338 FIRE: 1 18:11:28 -340.016758 0.585604 FIRE: 2 18:11:28 -340.113024 0.537932 FIRE: 3 18:11:29 -340.242660 0.472977 FIRE: 4 18:11:29 -340.391351 0.397025 FIRE: 5 18:11:29 -340.544458 0.316510 FIRE: 6 18:11:30 -340.689029 0.259603 FIRE: 7 18:11:30 -340.815102 0.215841 FIRE: 8 18:11:30 -340.925423 0.162047 FIRE: 9 18:11:31 -341.007897 0.104533 FIRE: 10 18:11:31 -341.053562 0.098748 FIRE: 11 18:11:32 -341.060283 0.112750 FIRE: 12 18:11:32 -341.062159 0.110950 FIRE: 13 18:11:32 -341.065800 0.107387 FIRE: 14 18:11:33 -341.070992 0.102141 FIRE: 15 18:11:33 -341.077432 0.095328 FIRE: 16 18:11:33 -341.084751 0.087110 FIRE: 17 18:11:34 -341.092541 0.077697 FIRE: 18 18:11:34 -341.100379 0.067362 FIRE: 19 18:11:34 -341.108618 0.055311 FIRE: 20 18:11:35 -341.116643 0.046741 FIRE: 21 18:11:35 -341.123643 0.041071 FIRE: 22 18:11:36 -341.128747 0.033767 FIRE: 23 18:11:36 -341.131388 0.031733 FIRE: 24 18:11:36 -341.131756 0.042355 FIRE: 25 18:11:37 -341.131909 0.041868 FIRE: 26 18:11:37 -341.132210 0.040903 FIRE: 27 18:11:38 -341.132644 0.039477 FIRE: 28 18:11:38 -341.133192 0.037615 FIRE: 29 18:11:38 -341.133831 0.035353 FIRE: 30 18:11:39 -341.134534 0.032739 FIRE: 31 18:11:39 -341.135274 0.029828 FIRE: 32 18:11:40 -341.136100 0.026352 FIRE: 33 18:11:40 -341.136983 0.022338 FIRE: 34 18:11:41 -341.137878 0.017942 FIRE: 35 18:11:41 -341.138730 0.013614 FIRE: 36 18:11:41 -341.139488 0.014345 FIRE: 37 18:11:42 -341.140136 0.015708 FIRE: 38 18:11:42 -341.140703 0.016037 FIRE: 39 18:11:43 -341.141258 0.015025 FIRE: 40 18:11:43 -341.141868 0.013144 FIRE: 41 18:11:43 -341.142547 0.011373 FIRE: 42 18:11:44 -341.143217 0.007579 FIRE: 43 18:11:44 -341.143698 0.006406 FIRE: 44 18:11:44 -341.143785 0.007111 FIRE: 45 18:11:45 -341.143802 0.006922 FIRE: 46 18:11:45 -341.143834 0.006550 FIRE: 47 18:11:45 -341.143875 0.006012 FIRE: 48 18:11:46 -341.143920 0.005329 FIRE: 49 18:11:46 -341.143964 0.004531 FIRE: 50 18:11:46 -341.144001 0.003658 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -22.282824 Iterations: 194 Function evaluations: 413 Current VFE: -22.282824038171725 Energy of Supercell: -319.6156059286085 Unrelaxed Cell Volume: 24286.27404954062 Current Relaxed Cell Volume: 24378.461689130767 Current Relaxation Volume: -92.18763959014541 Current Cell: [[ 3.65323777e+01 0.00000000e+00 0.00000000e+00] [-1.39659983e-04 2.58323656e+01 0.00000000e+00] [-3.84946159e-04 -5.25916266e-04 2.58323657e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:14:31 -341.158579 0.003688 FIRE: 1 18:14:31 -341.158582 0.003645 FIRE: 2 18:14:32 -341.158587 0.003560 FIRE: 3 18:14:32 -341.158594 0.003434 FIRE: 4 18:14:33 -341.158604 0.003271 FIRE: 5 18:14:33 -341.158615 0.003074 FIRE: 6 18:14:33 -341.158627 0.002848 FIRE: 7 18:14:33 -341.158639 0.002599 FIRE: 8 18:14:34 -341.158654 0.002304 FIRE: 9 18:14:34 -341.158670 0.001966 FIRE: 10 18:14:34 -341.158686 0.001591 FIRE: 11 18:14:35 -341.158704 0.001193 FIRE: 12 18:14:35 -341.158721 0.000830 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: -22.282967 Iterations: 318 Function evaluations: 580 Current VFE: -22.282966938825098 Energy of Supercell: -319.6156059286085 Unrelaxed Cell Volume: 24286.27404954062 Current Relaxed Cell Volume: 24378.425212496604 Current Relaxation Volume: -92.15116295598273 Current Cell: [[ 3.65324205e+01 0.00000000e+00 0.00000000e+00] [-8.50825443e-08 2.58323313e+01 0.00000000e+00] [-8.36241072e-07 -1.18348753e-06 2.58323310e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 18:18:00 -341.158722 0.000830 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -22.282967 Iterations: 102 Function evaluations: 257 Step Time Energy fmax FIRE: 0 18:19:25 -341.158722 0.000830 FIRE: 1 18:19:25 -341.158722 0.000826 FIRE: 2 18:19:25 -341.158724 0.000818 FIRE: 3 18:19:25 -341.158725 0.000815 FIRE: 4 18:19:26 -341.158727 0.000827 FIRE: 5 18:19:26 -341.158729 0.000839 FIRE: 6 18:19:26 -341.158732 0.000850 FIRE: 7 18:19:27 -341.158735 0.000858 FIRE: 8 18:19:27 -341.158738 0.000861 FIRE: 9 18:19:27 -341.158742 0.000855 FIRE: 10 18:19:28 -341.158746 0.000834 FIRE: 11 18:19:28 -341.158751 0.000789 FIRE: 12 18:19:28 -341.158757 0.000713 FIRE: 13 18:19:28 -341.158762 0.000596 FIRE: 14 18:19:29 -341.158767 0.000433 FIRE: 15 18:19:29 -341.158771 0.000266 FIRE: 16 18:19:29 -341.158774 0.000248 FIRE: 17 18:19:30 -341.158775 0.000203 FIRE: 18 18:19:30 -341.158775 0.000197 FIRE: 19 18:19:30 -341.158775 0.000185 FIRE: 20 18:19:31 -341.158775 0.000169 Optimization terminated successfully. Current function value: -22.283020 Iterations: 163 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -22.283020236387813 Vacancy Formation Energy (unrelaxed): 0.7398509396496138 Unrelaxed Cell Volume: 24286.27404954062 Relaxed Cell Volume: 24378.425212496604 Relaxation Volume: -92.15116295598273 Relaxed Cell Vector: [36.532408898846626, -8.41628336680874e-08, 25.832338767709274, -8.56809238436052e-07, -1.1907332965401622e-06, 25.83233879174704] Unrelaxed Cell Vector: [28.95922690629959, 0.0, 28.95922690629959, 0.0, 0.0, 28.95922690629959] Relaxed Cell: [[ 3.65324089e+01 0.00000000e+00 0.00000000e+00] [-8.41628337e-08 2.58323388e+01 0.00000000e+00] [-8.56809238e-07 -1.19073330e-06 2.58323388e+01]] Unrelaxed Cell: [[28.95922691 0. 0. ] [ 0. 28.95922691 0. ] [ 0. 0. 28.95922691]] Supercell Size: 7 Unrelaxed Cell: [[33.78576472 0. 0. ] [ 0. 33.78576472 0. ] [ 0. 0. 33.78576472]] Unrelaxed Cell Vector: [33.78576472401619, 0.0, 33.78576472401619, 0.0, 0.0, 33.78576472401619] Unrelaxed Cell Energy: -507.53774459959595 Energy of Unrelaxed Cell With Vacancy: -507.53774459959595 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:21:41 -506.058043 0.140928 FIRE: 1 18:21:42 -506.060406 0.137676 FIRE: 2 18:21:42 -506.064978 0.131267 FIRE: 3 18:21:42 -506.071468 0.121909 FIRE: 4 18:21:42 -506.079485 0.110083 FIRE: 5 18:21:43 -506.088591 0.104492 FIRE: 6 18:21:43 -506.098354 0.098094 FIRE: 7 18:21:43 -506.108402 0.091031 FIRE: 8 18:21:44 -506.119514 0.082623 FIRE: 9 18:21:44 -506.131517 0.072835 FIRE: 10 18:21:44 -506.144262 0.061719 FIRE: 11 18:21:45 -506.157597 0.049449 FIRE: 12 18:21:45 -506.171255 0.040766 FIRE: 13 18:21:45 -506.184734 0.035107 FIRE: 14 18:21:45 -506.197395 0.027462 FIRE: 15 18:21:46 -506.208848 0.022832 FIRE: 16 18:21:46 -506.219112 0.019312 FIRE: 17 18:21:46 -506.228353 0.021372 FIRE: 18 18:21:47 -506.237013 0.022704 FIRE: 19 18:21:47 -506.245895 0.017235 FIRE: 20 18:21:47 -506.255066 0.014284 FIRE: 21 18:21:47 -506.263565 0.011194 FIRE: 22 18:21:48 -506.269102 0.011452 FIRE: 23 18:21:48 -506.268625 0.011687 FIRE: 24 18:21:48 -506.269384 0.009961 FIRE: 25 18:21:48 -506.270643 0.007777 FIRE: 26 18:21:49 -506.272065 0.009765 FIRE: 27 18:21:49 -506.273446 0.010645 FIRE: 28 18:21:49 -506.274730 0.009087 FIRE: 29 18:21:49 -506.275866 0.005264 FIRE: 30 18:21:50 -506.276760 0.004886 FIRE: 31 18:21:50 -506.277444 0.006494 FIRE: 32 18:21:50 -506.277952 0.006150 FIRE: 33 18:21:51 -506.278299 0.004599 FIRE: 34 18:21:51 -506.278425 0.005110 FIRE: 35 18:21:51 -506.278473 0.004555 FIRE: 36 18:21:51 -506.278555 0.003530 FIRE: 37 18:21:51 -506.278655 0.003137 FIRE: 38 18:21:52 -506.278755 0.003449 FIRE: 39 18:21:52 -506.278846 0.004004 FIRE: 40 18:21:52 -506.278927 0.003768 FIRE: 41 18:21:53 -506.278998 0.002669 FIRE: 42 18:21:53 -506.279058 0.001156 FIRE: 43 18:21:53 -506.279095 0.001799 FIRE: 44 18:21:54 -506.279107 0.003603 FIRE: 45 18:21:54 -506.279109 0.003427 FIRE: 46 18:21:54 -506.279114 0.003085 FIRE: 47 18:21:55 -506.279121 0.002603 FIRE: 48 18:21:55 -506.279129 0.002016 FIRE: 49 18:21:55 -506.279136 0.001371 FIRE: 50 18:21:56 -506.279144 0.000925 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -34.0861035119338 Energy of Supercell: -507.53774459959595 Unrelaxed Cell Volume: 38565.70369903905 Current Relaxed Cell Volume: 38741.52909719583 Current Relaxation Volume: -175.8253981567832 Current Cell: [[3.01815001e+01 0.00000000e+00 0.00000000e+00] [4.40867507e-03 4.25299723e+01 0.00000000e+00] [2.83807521e-03 1.65165598e-03 3.01815011e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:24:41 -540.883997 0.688373 FIRE: 1 18:24:41 -540.959532 0.657265 FIRE: 2 18:24:41 -541.101102 0.599924 FIRE: 3 18:24:41 -541.291816 0.521906 FIRE: 4 18:24:41 -541.510898 0.432411 FIRE: 5 18:24:41 -541.737331 0.339806 FIRE: 6 18:24:41 -541.952728 0.277690 FIRE: 7 18:24:41 -542.142801 0.234744 FIRE: 8 18:24:41 -542.312132 0.181310 FIRE: 9 18:24:41 -542.440093 0.128152 FIRE: 10 18:24:41 -542.514504 0.107696 FIRE: 11 18:24:41 -542.544768 0.110052 FIRE: 12 18:24:41 -542.547065 0.108249 FIRE: 13 18:24:41 -542.551526 0.104686 FIRE: 14 18:24:41 -542.557891 0.099447 FIRE: 15 18:24:41 -542.565800 0.092666 FIRE: 16 18:24:42 -542.574811 0.084526 FIRE: 17 18:24:42 -542.584437 0.075275 FIRE: 18 18:24:42 -542.594182 0.065246 FIRE: 19 18:24:42 -542.604533 0.053817 FIRE: 20 18:24:42 -542.614821 0.041917 FIRE: 21 18:24:42 -542.624178 0.034190 FIRE: 22 18:24:42 -542.631723 0.030366 FIRE: 23 18:24:42 -542.636913 0.037263 FIRE: 24 18:24:42 -542.639913 0.046325 FIRE: 25 18:24:42 -542.641560 0.052117 FIRE: 26 18:24:42 -542.641873 0.051350 FIRE: 27 18:24:42 -542.642482 0.049833 FIRE: 28 18:24:42 -542.643351 0.047598 FIRE: 29 18:24:42 -542.644435 0.044694 FIRE: 30 18:24:42 -542.645673 0.041189 FIRE: 31 18:24:43 -542.647001 0.037170 FIRE: 32 18:24:43 -542.648352 0.032749 FIRE: 33 18:24:43 -542.649797 0.027564 FIRE: 34 18:24:43 -542.651246 0.021768 FIRE: 35 18:24:43 -542.652584 0.015902 FIRE: 36 18:24:43 -542.653698 0.014860 FIRE: 37 18:24:43 -542.654526 0.016331 FIRE: 38 18:24:43 -542.655117 0.016658 FIRE: 39 18:24:43 -542.655627 0.017142 FIRE: 40 18:24:43 -542.656240 0.018244 FIRE: 41 18:24:43 -542.657081 0.016796 FIRE: 42 18:24:43 -542.658123 0.012665 FIRE: 43 18:24:43 -542.659146 0.008546 FIRE: 44 18:24:43 -542.659788 0.008510 FIRE: 45 18:24:43 -542.659758 0.009280 FIRE: 46 18:24:43 -542.659803 0.008920 FIRE: 47 18:24:44 -542.659886 0.008219 FIRE: 48 18:24:44 -542.659991 0.007216 FIRE: 49 18:24:44 -542.660103 0.005966 FIRE: 50 18:24:44 -542.660203 0.004545 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -35.882209287194826 Energy of Supercell: -507.53774459959595 Unrelaxed Cell Volume: 38565.70369903905 Current Relaxed Cell Volume: 38712.10608400342 Current Relaxation Volume: -146.40238496437087 Current Cell: [[ 3.01377252e+01 0.00000000e+00 0.00000000e+00] [ 5.45244939e-06 4.26212284e+01 0.00000000e+00] [ 6.54483652e-06 -2.55332885e-06 3.01377182e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:26:01 -542.680103 0.004133 FIRE: 1 18:26:01 -542.680109 0.004093 FIRE: 2 18:26:01 -542.680121 0.004013 FIRE: 3 18:26:01 -542.680138 0.003894 FIRE: 4 18:26:01 -542.680159 0.003739 FIRE: 5 18:26:01 -542.680183 0.003550 FIRE: 6 18:26:01 -542.680208 0.003329 FIRE: 7 18:26:01 -542.680233 0.003082 FIRE: 8 18:26:01 -542.680260 0.002782 FIRE: 9 18:26:01 -542.680288 0.002427 FIRE: 10 18:26:01 -542.680315 0.002018 FIRE: 11 18:26:01 -542.680342 0.001562 FIRE: 12 18:26:01 -542.680367 0.001089 FIRE: 13 18:26:01 -542.680391 0.000752 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: -35.882497 Iterations: 141 Function evaluations: 322 Current VFE: -35.88249689138564 Energy of Supercell: -507.53774459959595 Unrelaxed Cell Volume: 38565.70369903905 Current Relaxed Cell Volume: 38712.07983443747 Current Relaxation Volume: -146.37613539842278 Current Cell: [[ 3.01377270e+01 0.00000000e+00 0.00000000e+00] [ 5.52770541e-06 4.26211848e+01 0.00000000e+00] [ 6.50807542e-06 -2.60505399e-06 3.01377268e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 18:26:23 -542.680391 0.000753 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -35.882497 Iterations: 128 Function evaluations: 299 Step Time Energy fmax FIRE: 0 18:26:42 -542.680391 0.000753 FIRE: 1 18:26:42 -542.680391 0.000729 FIRE: 2 18:26:43 -542.680393 0.000682 FIRE: 3 18:26:43 -542.680395 0.000651 FIRE: 4 18:26:43 -542.680398 0.000631 FIRE: 5 18:26:43 -542.680401 0.000607 FIRE: 6 18:26:43 -542.680405 0.000578 FIRE: 7 18:26:43 -542.680408 0.000578 FIRE: 8 18:26:43 -542.680412 0.000576 FIRE: 9 18:26:43 -542.680416 0.000571 FIRE: 10 18:26:43 -542.680420 0.000565 FIRE: 11 18:26:43 -542.680425 0.000553 FIRE: 12 18:26:43 -542.680431 0.000524 FIRE: 13 18:26:43 -542.680437 0.000478 FIRE: 14 18:26:43 -542.680444 0.000427 FIRE: 15 18:26:43 -542.680450 0.000365 FIRE: 16 18:26:43 -542.680456 0.000320 FIRE: 17 18:26:44 -542.680459 0.000278 FIRE: 18 18:26:44 -542.680461 0.000234 FIRE: 19 18:26:44 -542.680462 0.000186 FIRE: 20 18:26:44 -542.680462 0.000182 Optimization terminated successfully. Current function value: -35.882568 Iterations: 188 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -35.882568016849575 Vacancy Formation Energy (unrelaxed): 0.739850939649557 Unrelaxed Cell Volume: 38565.70369903905 Relaxed Cell Volume: 38712.07983443747 Relaxation Volume: -146.37613539842278 Relaxed Cell Vector: [30.137731263662005, 5.623994675159843e-06, 42.621174484460525, 6.352519866706605e-06, -2.6927086703955203e-06, 30.137731303110428] Unrelaxed Cell Vector: [33.78576472401619, 0.0, 33.78576472401619, 0.0, 0.0, 33.78576472401619] Relaxed Cell: [[ 3.01377313e+01 0.00000000e+00 0.00000000e+00] [ 5.62399468e-06 4.26211745e+01 0.00000000e+00] [ 6.35251987e-06 -2.69270867e-06 3.01377313e+01]] Unrelaxed Cell: [[33.78576472 0. 0. ] [ 0. 33.78576472 0. ] [ 0. 0. 33.78576472]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.739850939649557, 0.7398509396496138, 0.739850939649557] Formation Energy By Size: [-12.53846253667973, -22.283020236387813, -35.882568016849575] Relaxation Volume By Size: [-53.302833959374766, -92.15116295598273, -146.37613539842278] [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: [0.73985094 0.73985094] Fitting Results: (array([ 7.39850940e-01, -1.68638287e-11]), 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: [-12.53846254 -22.28302024] Fitting Results: (array([ -35.66840169, 2891.24239442]), 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: [-53.30283396 -92.15116296] Fitting Results: (array([ -145.51425224, 11526.42728471]), 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: [0.73985094 0.73985094] Fitting Results: (array([7.3985094e-01, 3.3157208e-11]), 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: [-22.28302024 -35.88256802] Fitting Results: (array([ -59.01250755, 7933.56925952]), 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: [ -92.15116296 -146.3761354 ] Fitting Results: (array([ -238.60128538, 31633.22644343]), 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: [0.73985094 0.73985094 0.73985094] Fitting Results: (array([ 7.39850940e-01, -2.35280393e-12]), array([2.08147567e-27]), 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: [-12.53846254 -22.28302024 -35.88256802] Fitting Results: (array([ -46.13350766, 4354.84832246]), array([21.1367754]), 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: [ -53.30283396 -92.15116296 -146.3761354 ] Fitting Results: (array([ -187.24494316, 17362.70708765]), array([336.09544153]), 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: [0.73985094 0.73985094 0.73985094] Fitting Results: (array([ 7.39850940e-01, 3.01526747e-10, -1.29544275e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-12.53846254 -22.28302024 -35.88256802] Fitting Results: (array([-8.34861669e+01, 3.49769629e+04, -1.30542499e+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: [ -53.30283396 -92.15116296 -146.3761354 ] Fitting Results: (array([-3.36192530e+02, 1.39471552e+05, -5.20551698e+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: [0.73985094 0.73985094 0.73985094] Fitting Results: (array([ 7.39850940e-01, 1.55582017e-10, -3.03684995e-09]), 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: [-12.53846254 -22.28302024 -35.88256802] Fitting Results: (array([-7.67706723e+01, 2.02700297e+04, -3.06025088e+05]), 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: [ -53.30283396 -92.15116296 -146.3761354 ] Fitting Results: (array([-3.09413802e+02, 8.08261367e+04, -1.22030664e+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: [0.73985094 0.73985094 0.73985094] Fitting Results: (array([ 7.39850940e-01, 1.07412875e-10, -9.84112929e-09]), 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: [-12.53846254 -22.28302024 -35.88256802] Fitting Results: (array([-7.23978893e+01, 1.54159977e+04, -9.91696167e+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: [ -53.30283396 -92.15116296 -146.3761354 ] Fitting Results: (array([-2.91976878e+02, 6.14701826e+04, -3.95449089e+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: [[0.7398509396496918, 0.7398509396494601], [0.7398509396495883], [0.7398509396492172], [0.7398509396492841], [0.7398509396493277]] Formation Energy Fits By Size: [[-35.66840169203078, -59.01250754897352], [-46.13350766336946], [-83.48616691512309], [-76.77067233931976], [-72.39788934767915]] Relaxation Volume Fits By Size: [[-145.51425223703762, -238.60128537926568], [-187.24494316008307], [-336.1925298025691], [-309.4138015884687], [-291.976877777332]] [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" 0.7398509396494601 "source-unit" "eV" "source-std-uncert-value" 7.112546393273078e-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" [ "bcc" ] } "host-a" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "host-b" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "host-c" { "source-value" 4.8265378177165985 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.7398509396495516 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.8265378177165985 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cs" ] } } { "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" -59.01250754897352 "source-unit" "eV" "source-std-uncert-value" 24.473659366252928 } "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" [ "bcc" ] } "host-a" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "host-b" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "host-c" { "source-value" 4.8265378177165985 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.7398509396495516 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.8265378177165985 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cs" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -238.60128537926568 "source-unit" "angstrom^3" "source-std-uncert-value" 97.59124444112261 } "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" [ "bcc" ] } "host-a" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "host-b" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "host-c" { "source-value" 4.8265378177165985 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cs" ] } } ]