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: Rb bcc Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Rb__MO_908110223949_001 [5.6131450235800004] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[28.06572512 0. 0. ] [ 0. 28.06572512 0. ] [ 0. 0. 28.06572512]] Unrelaxed Cell Vector: [28.0657251179, 0.0, 28.0657251179, 0.0, 0.0, 28.0657251179] Unrelaxed Cell Energy: -222.522608061 Energy of Unrelaxed Cell With Vacancy: -222.522608061 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:01:30 -220.742449 0.1905 FIRE: 1 22:01:30 -220.745752 0.1895 FIRE: 2 22:01:30 -220.752275 0.1875 FIRE: 3 22:01:31 -220.761856 0.1844 FIRE: 4 22:01:31 -220.774258 0.1804 FIRE: 5 22:01:31 -220.789175 0.1755 FIRE: 6 22:01:31 -220.806244 0.1696 FIRE: 7 22:01:31 -220.825056 0.1628 FIRE: 8 22:01:31 -220.847356 0.1544 FIRE: 9 22:01:31 -220.873076 0.1439 FIRE: 10 22:01:31 -220.901798 0.1312 FIRE: 11 22:01:31 -220.932626 0.1159 FIRE: 12 22:01:31 -220.964109 0.0978 FIRE: 13 22:01:31 -220.994286 0.0768 FIRE: 14 22:01:31 -221.021031 0.0534 FIRE: 15 22:01:32 -221.042840 0.0558 FIRE: 16 22:01:32 -221.059811 0.0709 FIRE: 17 22:01:32 -221.073943 0.0802 FIRE: 18 22:01:32 -221.088203 0.0813 FIRE: 19 22:01:32 -221.104166 0.0726 FIRE: 20 22:01:32 -221.121645 0.0553 FIRE: 21 22:01:32 -221.138485 0.0432 FIRE: 22 22:01:32 -221.152245 0.0322 FIRE: 23 22:01:32 -221.161869 0.0267 FIRE: 24 22:01:32 -221.167940 0.0315 FIRE: 25 22:01:32 -221.171756 0.0391 FIRE: 26 22:01:33 -221.173859 0.0371 FIRE: 27 22:01:33 -221.177670 0.0330 FIRE: 28 22:01:33 -221.182495 0.0273 FIRE: 29 22:01:33 -221.187500 0.0203 FIRE: 30 22:01:33 -221.191918 0.0126 FIRE: 31 22:01:33 -221.195243 0.0111 FIRE: 32 22:01:33 -221.197368 0.0134 FIRE: 33 22:01:33 -221.198642 0.0137 FIRE: 34 22:01:33 -221.199301 0.0118 FIRE: 35 22:01:33 -221.199412 0.0115 FIRE: 36 22:01:33 -221.199625 0.0109 FIRE: 37 22:01:33 -221.199920 0.0101 FIRE: 38 22:01:33 -221.200271 0.0090 FIRE: 39 22:01:33 -221.200650 0.0076 FIRE: 40 22:01:33 -221.201023 0.0061 FIRE: 41 22:01:33 -221.201362 0.0045 FIRE: 42 22:01:33 -221.201670 0.0030 FIRE: 43 22:01:34 -221.201910 0.0023 FIRE: 44 22:01:34 -221.202056 0.0027 FIRE: 45 22:01:34 -221.202123 0.0045 FIRE: 46 22:01:34 -221.202166 0.0058 FIRE: 47 22:01:34 -221.202181 0.0057 FIRE: 48 22:01:34 -221.202209 0.0056 FIRE: 49 22:01:34 -221.202250 0.0053 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.429337 Iterations: 173 Function evaluations: 392 Current VFE: 0.429336552433 Energy of Supercell: -222.522608061 Unrelaxed Cell Volume: 22106.9486237 Current Relaxed Cell Volume: 22050.9293856 Current Relaxation Volume: 56.0192380549 Current Cell: [[ 2.80419976e+01 0.00000000e+00 0.00000000e+00] [-4.74369506e-05 2.80419981e+01 0.00000000e+00] [ 6.56388683e-05 1.18608292e-04 2.80420007e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:34 -221.203181 0.0051 FIRE: 1 22:02:35 -221.203187 0.0050 FIRE: 2 22:02:35 -221.203199 0.0049 FIRE: 3 22:02:35 -221.203217 0.0048 FIRE: 4 22:02:35 -221.203241 0.0047 FIRE: 5 22:02:35 -221.203268 0.0045 FIRE: 6 22:02:35 -221.203300 0.0042 FIRE: 7 22:02:35 -221.203335 0.0039 FIRE: 8 22:02:35 -221.203376 0.0036 FIRE: 9 22:02:35 -221.203423 0.0032 FIRE: 10 22:02:35 -221.203476 0.0027 FIRE: 11 22:02:35 -221.203534 0.0021 FIRE: 12 22:02:35 -221.203593 0.0015 FIRE: 13 22:02:35 -221.203652 0.0014 FIRE: 14 22:02:35 -221.203710 0.0017 FIRE: 15 22:02:36 -221.203768 0.0019 FIRE: 16 22:02:36 -221.203829 0.0020 FIRE: 17 22:02:36 -221.203900 0.0023 FIRE: 18 22:02:36 -221.203987 0.0023 FIRE: 19 22:02:36 -221.204091 0.0021 FIRE: 20 22:02:36 -221.204206 0.0015 FIRE: 21 22:02:36 -221.204312 0.0010 FIRE: 22 22:02:36 -221.204388 0.0011 FIRE: 23 22:02:36 -221.204430 0.0017 FIRE: 24 22:02:36 -221.204454 0.0017 FIRE: 25 22:02:36 -221.204457 0.0008 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.428060 Iterations: 196 Function evaluations: 412 Current VFE: 0.428060424326 Energy of Supercell: -222.522608061 Unrelaxed Cell Volume: 22106.9486237 Current Relaxed Cell Volume: 22050.884458 Current Relaxation Volume: 56.0641656351 Current Cell: [[ 2.80419731e+01 0.00000000e+00 0.00000000e+00] [-5.81259484e-05 2.80419832e+01 0.00000000e+00] [ 8.05924007e-05 1.99288853e-05 2.80419829e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:03:38 -221.204457 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.428060 Iterations: 216 Function evaluations: 434 Step Time Energy fmax FIRE: 0 22:04:43 -221.204457 0.0008 FIRE: 1 22:04:43 -221.204457 0.0008 FIRE: 2 22:04:43 -221.204458 0.0008 FIRE: 3 22:04:43 -221.204458 0.0008 FIRE: 4 22:04:43 -221.204459 0.0008 FIRE: 5 22:04:43 -221.204460 0.0007 FIRE: 6 22:04:43 -221.204461 0.0007 FIRE: 7 22:04:43 -221.204462 0.0006 FIRE: 8 22:04:43 -221.204464 0.0006 FIRE: 9 22:04:44 -221.204465 0.0005 FIRE: 10 22:04:44 -221.204467 0.0005 FIRE: 11 22:04:44 -221.204469 0.0004 FIRE: 12 22:04:44 -221.204471 0.0003 FIRE: 13 22:04:44 -221.204472 0.0002 FIRE: 14 22:04:44 -221.204474 0.0002 FIRE: 15 22:04:44 -221.204475 0.0002 FIRE: 16 22:04:44 -221.204476 0.0002 FIRE: 17 22:04:44 -221.204477 0.0003 FIRE: 18 22:04:44 -221.204478 0.0004 FIRE: 19 22:04:44 -221.204480 0.0004 Optimization terminated successfully. Current function value: 0.428036 Iterations: 237 Function evaluations: 513 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.428036003204 Vacancy Formation Energy (unrelaxed): 0.890068764977 Unrelaxed Cell Volume: 22106.9486237 Relaxed Cell Volume: 22050.884458 Relaxation Volume: 56.0641656351 Relaxed Cell Vector: [28.041933967102857, -5.917872842983115e-05, 28.041927522733694, 7.942097713825437e-05, 2.034058812736529e-05, 28.04192900387136] Unrelaxed Cell Vector: [28.0657251179, 0.0, 28.0657251179, 0.0, 0.0, 28.0657251179] Relaxed Cell: [[ 2.80419340e+01 0.00000000e+00 0.00000000e+00] [-5.91787284e-05 2.80419275e+01 0.00000000e+00] [ 7.94209771e-05 2.03405881e-05 2.80419290e+01]] Unrelaxed Cell: [[28.06572512 0. 0. ] [ 0. 28.06572512 0. ] [ 0. 0. 28.06572512]] Supercell Size: 6 Unrelaxed Cell: [[33.67887014 0. 0. ] [ 0. 33.67887014 0. ] [ 0. 0. 33.67887014]] Unrelaxed Cell Vector: [33.678870141480004, 0.0, 33.678870141480004, 0.0, 0.0, 33.678870141480004] Unrelaxed Cell Energy: -384.519066731 Energy of Unrelaxed Cell With Vacancy: -384.519066731 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:55 -382.738886 0.1905 FIRE: 1 22:05:55 -382.742190 0.1895 FIRE: 2 22:05:55 -382.748716 0.1874 FIRE: 3 22:05:55 -382.758300 0.1844 FIRE: 4 22:05:55 -382.770706 0.1804 FIRE: 5 22:05:55 -382.785629 0.1754 FIRE: 6 22:05:55 -382.802705 0.1696 FIRE: 7 22:05:56 -382.821525 0.1628 FIRE: 8 22:05:56 -382.843834 0.1543 FIRE: 9 22:05:56 -382.869565 0.1439 FIRE: 10 22:05:56 -382.898299 0.1312 FIRE: 11 22:05:56 -382.929139 0.1158 FIRE: 12 22:05:56 -382.960628 0.0977 FIRE: 13 22:05:56 -382.990802 0.0768 FIRE: 14 22:05:57 -383.017518 0.0534 FIRE: 15 22:05:57 -383.039257 0.0560 FIRE: 16 22:05:57 -383.056096 0.0711 FIRE: 17 22:05:57 -383.070027 0.0805 FIRE: 18 22:05:57 -383.084029 0.0815 FIRE: 19 22:05:57 -383.099754 0.0728 FIRE: 20 22:05:57 -383.117046 0.0554 FIRE: 21 22:05:57 -383.133779 0.0435 FIRE: 22 22:05:57 -383.147489 0.0325 FIRE: 23 22:05:57 -383.157032 0.0263 FIRE: 24 22:05:58 -383.162890 0.0320 FIRE: 25 22:05:58 -383.166402 0.0397 FIRE: 26 22:05:58 -383.168559 0.0376 FIRE: 27 22:05:58 -383.172491 0.0335 FIRE: 28 22:05:58 -383.177520 0.0278 FIRE: 29 22:05:58 -383.182833 0.0207 FIRE: 30 22:05:58 -383.187673 0.0129 FIRE: 31 22:05:59 -383.191526 0.0110 FIRE: 32 22:05:59 -383.194245 0.0133 FIRE: 33 22:05:59 -383.196174 0.0138 FIRE: 34 22:05:59 -383.197478 0.0119 FIRE: 35 22:05:59 -383.198353 0.0129 FIRE: 36 22:05:59 -383.198816 0.0110 FIRE: 37 22:05:59 -383.198957 0.0108 FIRE: 38 22:06:00 -383.199225 0.0103 FIRE: 39 22:06:00 -383.199602 0.0096 FIRE: 40 22:06:00 -383.200055 0.0087 FIRE: 41 22:06:00 -383.200553 0.0075 FIRE: 42 22:06:00 -383.201058 0.0063 FIRE: 43 22:06:00 -383.201539 0.0052 FIRE: 44 22:06:00 -383.202011 0.0044 FIRE: 45 22:06:00 -383.202436 0.0044 FIRE: 46 22:06:00 -383.202781 0.0044 FIRE: 47 22:06:00 -383.203040 0.0040 FIRE: 48 22:06:01 -383.203239 0.0029 FIRE: 49 22:06:01 -383.203426 0.0031 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.424838 Iterations: 189 Function evaluations: 403 Current VFE: 0.424838027781 Energy of Supercell: -384.519066731 Unrelaxed Cell Volume: 38200.8072217 Current Relaxed Cell Volume: 38145.51101 Current Relaxation Volume: 55.2962117417 Current Cell: [[ 3.36626130e+01 0.00000000e+00 0.00000000e+00] [ 3.72143221e-05 3.36626093e+01 0.00000000e+00] [-8.80305219e-05 1.95372887e-04 3.36626140e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:07:38 -383.204138 0.0031 FIRE: 1 22:07:38 -383.204144 0.0031 FIRE: 2 22:07:38 -383.204156 0.0030 FIRE: 3 22:07:38 -383.204174 0.0030 FIRE: 4 22:07:38 -383.204197 0.0029 FIRE: 5 22:07:39 -383.204226 0.0028 FIRE: 6 22:07:39 -383.204259 0.0027 FIRE: 7 22:07:39 -383.204296 0.0026 FIRE: 8 22:07:39 -383.204341 0.0024 FIRE: 9 22:07:39 -383.204396 0.0022 FIRE: 10 22:07:39 -383.204459 0.0021 FIRE: 11 22:07:39 -383.204532 0.0020 FIRE: 12 22:07:39 -383.204613 0.0020 FIRE: 13 22:07:39 -383.204700 0.0019 FIRE: 14 22:07:40 -383.204789 0.0017 FIRE: 15 22:07:40 -383.204878 0.0016 FIRE: 16 22:07:40 -383.204961 0.0014 FIRE: 17 22:07:40 -383.205035 0.0013 FIRE: 18 22:07:40 -383.205101 0.0014 FIRE: 19 22:07:40 -383.205164 0.0016 FIRE: 20 22:07:40 -383.205232 0.0016 FIRE: 21 22:07:40 -383.205312 0.0015 FIRE: 22 22:07:40 -383.205407 0.0016 FIRE: 23 22:07:41 -383.205511 0.0017 FIRE: 24 22:07:41 -383.205604 0.0014 FIRE: 25 22:07:41 -383.205662 0.0006 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.423314 Iterations: 244 Function evaluations: 487 Current VFE: 0.423314336568 Energy of Supercell: -384.519066731 Unrelaxed Cell Volume: 38200.8072217 Current Relaxed Cell Volume: 38146.2082035 Current Relaxation Volume: 54.5990181688 Current Cell: [[ 3.36628131e+01 0.00000000e+00 0.00000000e+00] [ 4.13172696e-05 3.36628170e+01 0.00000000e+00] [-1.09373340e-04 2.02278378e-05 3.36628214e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:09:38 -383.205662 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.423314 Iterations: 221 Function evaluations: 450 Step Time Energy fmax FIRE: 0 22:11:28 -383.205662 0.0006 FIRE: 1 22:11:28 -383.205662 0.0006 FIRE: 2 22:11:29 -383.205662 0.0006 FIRE: 3 22:11:29 -383.205663 0.0006 FIRE: 4 22:11:29 -383.205664 0.0006 FIRE: 5 22:11:29 -383.205664 0.0006 FIRE: 6 22:11:29 -383.205665 0.0006 FIRE: 7 22:11:29 -383.205666 0.0005 FIRE: 8 22:11:29 -383.205668 0.0005 FIRE: 9 22:11:30 -383.205669 0.0005 FIRE: 10 22:11:30 -383.205670 0.0004 FIRE: 11 22:11:30 -383.205672 0.0004 FIRE: 12 22:11:30 -383.205674 0.0003 FIRE: 13 22:11:30 -383.205676 0.0002 FIRE: 14 22:11:30 -383.205677 0.0002 FIRE: 15 22:11:30 -383.205679 0.0002 FIRE: 16 22:11:30 -383.205679 0.0002 FIRE: 17 22:11:31 -383.205680 0.0002 FIRE: 18 22:11:31 -383.205680 0.0002 FIRE: 19 22:11:31 -383.205680 0.0002 Optimization terminated successfully. Current function value: 0.423296 Iterations: 243 Function evaluations: 530 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.423296306392 Vacancy Formation Energy (unrelaxed): 0.890090432258 Unrelaxed Cell Volume: 38200.8072217 Relaxed Cell Volume: 38146.2082035 Relaxation Volume: 54.5990181688 Relaxed Cell Vector: [33.66280241162099, 6.477398888431182e-05, 33.66279929856012, -1.4493263836159126e-05, 2.133850105184672e-05, 33.66280161229366] Unrelaxed Cell Vector: [33.678870141480004, 0.0, 33.678870141480004, 0.0, 0.0, 33.678870141480004] Relaxed Cell: [[ 3.36628024e+01 0.00000000e+00 0.00000000e+00] [ 6.47739889e-05 3.36627993e+01 0.00000000e+00] [-1.44932638e-05 2.13385011e-05 3.36628016e+01]] Unrelaxed Cell: [[33.67887014 0. 0. ] [ 0. 33.67887014 0. ] [ 0. 0. 33.67887014]] Supercell Size: 7 Unrelaxed Cell: [[39.29201517 0. 0. ] [ 0. 39.29201517 0. ] [ 0. 0. 39.29201517]] Unrelaxed Cell Vector: [39.29201516506, 0.0, 39.29201516506, 0.0, 0.0, 39.29201516506] Unrelaxed Cell Energy: -610.602036522 Energy of Unrelaxed Cell With Vacancy: -610.602036522 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:13:42 -608.821856 0.1905 FIRE: 1 22:13:43 -608.825160 0.1895 FIRE: 2 22:13:43 -608.831686 0.1874 FIRE: 3 22:13:43 -608.841272 0.1844 FIRE: 4 22:13:43 -608.853679 0.1804 FIRE: 5 22:13:43 -608.868604 0.1754 FIRE: 6 22:13:43 -608.885682 0.1696 FIRE: 7 22:13:43 -608.904505 0.1628 FIRE: 8 22:13:43 -608.926817 0.1543 FIRE: 9 22:13:43 -608.952553 0.1439 FIRE: 10 22:13:44 -608.981293 0.1312 FIRE: 11 22:13:44 -609.012141 0.1158 FIRE: 12 22:13:44 -609.043642 0.0977 FIRE: 13 22:13:44 -609.073831 0.0768 FIRE: 14 22:13:44 -609.100567 0.0534 FIRE: 15 22:13:44 -609.122329 0.0560 FIRE: 16 22:13:44 -609.139189 0.0711 FIRE: 17 22:13:44 -609.153127 0.0805 FIRE: 18 22:13:45 -609.167105 0.0815 FIRE: 19 22:13:45 -609.182754 0.0729 FIRE: 20 22:13:45 -609.199917 0.0555 FIRE: 21 22:13:45 -609.216486 0.0435 FIRE: 22 22:13:45 -609.230032 0.0325 FIRE: 23 22:13:46 -609.239468 0.0265 FIRE: 24 22:13:46 -609.245333 0.0320 FIRE: 25 22:13:46 -609.248962 0.0396 FIRE: 26 22:13:46 -609.251121 0.0376 FIRE: 27 22:13:46 -609.255053 0.0335 FIRE: 28 22:13:46 -609.260074 0.0278 FIRE: 29 22:13:47 -609.265367 0.0207 FIRE: 30 22:13:47 -609.270173 0.0129 FIRE: 31 22:13:47 -609.273988 0.0111 FIRE: 32 22:13:47 -609.276683 0.0134 FIRE: 33 22:13:47 -609.278633 0.0138 FIRE: 34 22:13:48 -609.280046 0.0118 FIRE: 35 22:13:48 -609.281151 0.0129 FIRE: 36 22:13:48 -609.281967 0.0111 FIRE: 37 22:13:48 -609.282359 0.0089 FIRE: 38 22:13:48 -609.282531 0.0088 FIRE: 39 22:13:49 -609.282861 0.0085 FIRE: 40 22:13:49 -609.283325 0.0081 FIRE: 41 22:13:49 -609.283886 0.0076 FIRE: 42 22:13:49 -609.284507 0.0069 FIRE: 43 22:13:49 -609.285144 0.0062 FIRE: 44 22:13:50 -609.285760 0.0054 FIRE: 45 22:13:50 -609.286379 0.0046 FIRE: 46 22:13:50 -609.286954 0.0039 FIRE: 47 22:13:50 -609.287438 0.0030 FIRE: 48 22:13:50 -609.287801 0.0025 FIRE: 49 22:13:51 -609.288047 0.0028 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.423413 Iterations: 191 Function evaluations: 414 Current VFE: 0.423412764004 Energy of Supercell: -610.602036522 Unrelaxed Cell Volume: 60661.4670234 Current Relaxed Cell Volume: 60606.9181426 Current Relaxation Volume: 54.5488807402 Current Cell: [[ 3.92802231e+01 0.00000000e+00 0.00000000e+00] [ 2.88101880e-05 3.92802405e+01 0.00000000e+00] [ 1.28926630e-04 -9.80971405e-05 3.92802386e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:03 -609.288533 0.0030 FIRE: 1 22:16:04 -609.288539 0.0030 FIRE: 2 22:16:04 -609.288551 0.0030 FIRE: 3 22:16:04 -609.288569 0.0030 FIRE: 4 22:16:04 -609.288592 0.0030 FIRE: 5 22:16:04 -609.288620 0.0029 FIRE: 6 22:16:04 -609.288653 0.0029 FIRE: 7 22:16:05 -609.288691 0.0028 FIRE: 8 22:16:05 -609.288737 0.0028 FIRE: 9 22:16:05 -609.288793 0.0027 FIRE: 10 22:16:05 -609.288860 0.0027 FIRE: 11 22:16:06 -609.288939 0.0026 FIRE: 12 22:16:06 -609.289029 0.0025 FIRE: 13 22:16:06 -609.289129 0.0023 FIRE: 14 22:16:06 -609.289239 0.0022 FIRE: 15 22:16:06 -609.289356 0.0020 FIRE: 16 22:16:07 -609.289475 0.0017 FIRE: 17 22:16:07 -609.289594 0.0015 FIRE: 18 22:16:07 -609.289711 0.0014 FIRE: 19 22:16:07 -609.289829 0.0015 FIRE: 20 22:16:08 -609.289953 0.0016 FIRE: 21 22:16:08 -609.290093 0.0017 FIRE: 22 22:16:08 -609.290252 0.0018 FIRE: 23 22:16:08 -609.290430 0.0016 FIRE: 24 22:16:08 -609.290608 0.0012 FIRE: 25 22:16:09 -609.290754 0.0007 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.421192 Iterations: 162 Function evaluations: 359 Current VFE: 0.421191710984 Energy of Supercell: -610.602036522 Unrelaxed Cell Volume: 60661.4670234 Current Relaxed Cell Volume: 60607.7730849 Current Relaxation Volume: 53.6939384947 Current Cell: [[ 3.92804260e+01 0.00000000e+00 0.00000000e+00] [ 3.00438208e-05 3.92804261e+01 0.00000000e+00] [ 1.24758063e-04 -9.92359581e-05 3.92804042e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:39 -609.290754 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.421192 Iterations: 184 Function evaluations: 393 Step Time Energy fmax FIRE: 0 22:21:23 -609.290754 0.0007 FIRE: 1 22:21:23 -609.290755 0.0007 FIRE: 2 22:21:23 -609.290755 0.0007 FIRE: 3 22:21:23 -609.290756 0.0007 FIRE: 4 22:21:24 -609.290757 0.0006 FIRE: 5 22:21:24 -609.290758 0.0006 FIRE: 6 22:21:24 -609.290760 0.0006 FIRE: 7 22:21:24 -609.290762 0.0006 FIRE: 8 22:21:25 -609.290764 0.0006 FIRE: 9 22:21:25 -609.290766 0.0006 FIRE: 10 22:21:25 -609.290770 0.0006 FIRE: 11 22:21:25 -609.290773 0.0006 FIRE: 12 22:21:26 -609.290778 0.0005 FIRE: 13 22:21:26 -609.290783 0.0005 FIRE: 14 22:21:26 -609.290788 0.0005 FIRE: 15 22:21:26 -609.290794 0.0004 FIRE: 16 22:21:26 -609.290801 0.0004 FIRE: 17 22:21:27 -609.290807 0.0003 FIRE: 18 22:21:27 -609.290814 0.0003 FIRE: 19 22:21:27 -609.290822 0.0003 Optimization terminated successfully. Current function value: 0.421117 Iterations: 279 Function evaluations: 577 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.421116747138 Vacancy Formation Energy (unrelaxed): 0.890090432236 Unrelaxed Cell Volume: 60661.4670234 Relaxed Cell Volume: 60607.7730849 Relaxation Volume: 53.6939384947 Relaxed Cell Vector: [39.28040892150385, 5.3090564579059605e-05, 39.2803880823423, -7.164775918584895e-06, -6.47020054565662e-05, 39.2804058999031] Unrelaxed Cell Vector: [39.29201516506, 0.0, 39.29201516506, 0.0, 0.0, 39.29201516506] Relaxed Cell: [[ 3.92804089e+01 0.00000000e+00 0.00000000e+00] [ 5.30905646e-05 3.92803881e+01 0.00000000e+00] [-7.16477592e-06 -6.47020055e-05 3.92804059e+01]] Unrelaxed Cell: [[39.29201517 0. 0. ] [ 0. 39.29201517 0. ] [ 0. 0. 39.29201517]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.8900687649766326, 0.8900904322582619, 0.8900904322363203] Formation Energy By Size: [0.42803600320371515, 0.4232963063919897, 0.42111674713828506] Relaxation Volume By Size: [56.06416563511448, 54.599018168766634, 53.69393849468179] [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: [0.89006876 0.89009043] Fitting Results: (array([ 0.8901202 , -0.00642875]), 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: [0.428036 0.42329631] Fitting Results: (array([0.41678573, 1.40628367]), 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: [56.06416564 54.59901817] Fitting Results: (array([ 52.58645297, 434.71408342]), 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: [0.89009043 0.89009043] Fitting Results: (array([8.90090432e-01, 1.28000561e-08]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.42329631 0.42111675] Fitting Results: (array([0.41740978, 1.27148965]), 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: [54.59901817 53.69393849] Fitting Results: (array([ 52.15459039, 527.99640074]), 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: [0.89006876 0.89009043 0.89009043] Fitting Results: (array([ 0.89010685, -0.00456271]), array([3.4358332e-11]), 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: [0.428036 0.42329631 0.42111675] Fitting Results: (array([0.41706549, 1.36715782]), array([1.51049039e-08]), 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: [56.06416564 54.59901817 53.69393849] Fitting Results: (array([ 52.39285002, 461.79058129]), array([0.00723395]), 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: [0.89006876 0.89009043 0.89009043] Fitting Results: (array([ 0.89005923, 0.03447927, -0.16643651]), 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: [0.428036 0.42329631 0.42111675] Fitting Results: (array([0.41806402, 0.54855206, 3.48972769]), 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: [56.06416564 54.59901817 53.69393849] Fitting Results: (array([ 51.70183123, 1028.2952688 , -2415.01734142]), 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: [0.89006876 0.89009043 0.89009043] Fitting Results: (array([ 0.89006779, 0.01572851, -0.39016984]), 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: [0.428036 0.42329631 0.42111675] Fitting Results: (array([0.4178845 , 0.94170519, 8.18081645]), 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: [56.06416564 54.59901817 53.69393849] Fitting Results: (array([ 51.82606691, 756.21913435, -5661.41983891]), 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: [0.89006876 0.89009043 0.89009043] Fitting Results: (array([ 0.89007337, 0.00953981, -1.26437327]), 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: [0.428036 0.42329631 0.42111675] Fitting Results: (array([ 0.4177676 , 1.07146562, 26.51052034]), 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: [56.06416564 54.59901817 53.69393849] Fitting Results: (array([ 51.90696276, 666.42024381, -18346.23557287]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([0.8901201950077527, 0.8900904321990023]) list([0.8901068524128605]) list([0.8900592292543446]) list([0.89006779124348]) list([0.890073366368297])] Formation Energy Fits By Size: [list([0.4167857338484107, 0.4174097802185985]) list([0.41706549232085205]) list([0.4180640223808922]) list([0.4178845004047784]) list([0.4177676049721467])] Relaxation Volume Fits By Size: [list([52.58645296773938, 52.15459038757686]) list([52.39285002170441]) list([51.70183123095487]) list([51.8260669087892]) list([51.9069627613369])] [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" 0.8900904321990023 "source-unit" "eV" "source-std-uncert-value" 8.119853395283918e-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" 5.6131450235800004 "source-unit" "angstrom" } "host-b" { "source-value" 5.6131450235800004 "source-unit" "angstrom" } "host-c" { "source-value" 5.6131450235800004 "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" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.8900904322446238 "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" 5.6131450235800004 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.6131450235800004 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.6131450235800004 "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" [ "Rb" ] } } { "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" 0.4174097802185985 "source-unit" "eV" "source-std-uncert-value" 0.0006585228812148589 } "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" 5.6131450235800004 "source-unit" "angstrom" } "host-b" { "source-value" 5.6131450235800004 "source-unit" "angstrom" } "host-c" { "source-value" 5.6131450235800004 "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" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.8900904322446238 "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" 5.6131450235800004 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.6131450235800004 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.6131450235800004 "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" [ "Rb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 52.15459038757686 "source-unit" "angstrom^3" "source-std-uncert-value" 0.4601840347563928 } "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" 5.6131450235800004 "source-unit" "angstrom" } "host-b" { "source-value" 5.6131450235800004 "source-unit" "angstrom" } "host-c" { "source-value" 5.6131450235800004 "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" [ "Rb" ] } } ]