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: K bcc Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_K__MO_749732139672_001 [5.33401060104] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[26.67005301 0. 0. ] [ 0. 26.67005301 0. ] [ 0. 0. 26.67005301]] Unrelaxed Cell Vector: [26.6700530052, 0.0, 26.6700530052, 0.0, 0.0, 26.6700530052] Unrelaxed Cell Energy: -208.800243073 Energy of Unrelaxed Cell With Vacancy: -208.800243073 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:13 -207.129841 0.1791 FIRE: 1 21:58:13 -207.132686 0.1780 FIRE: 2 21:58:13 -207.138299 0.1760 FIRE: 3 21:58:13 -207.146528 0.1729 FIRE: 4 21:58:13 -207.157150 0.1688 FIRE: 5 21:58:13 -207.169885 0.1638 FIRE: 6 21:58:13 -207.184398 0.1579 FIRE: 7 21:58:13 -207.200317 0.1511 FIRE: 8 21:58:13 -207.219085 0.1427 FIRE: 9 21:58:13 -207.240588 0.1323 FIRE: 10 21:58:13 -207.264421 0.1198 FIRE: 11 21:58:13 -207.289804 0.1048 FIRE: 12 21:58:13 -207.315564 0.0874 FIRE: 13 21:58:13 -207.340346 0.0688 FIRE: 14 21:58:14 -207.363078 0.0471 FIRE: 15 21:58:14 -207.382793 0.0602 FIRE: 16 21:58:14 -207.399978 0.0704 FIRE: 17 21:58:14 -207.416282 0.0741 FIRE: 18 21:58:14 -207.433084 0.0692 FIRE: 19 21:58:14 -207.450120 0.0547 FIRE: 20 21:58:14 -207.465266 0.0391 FIRE: 21 21:58:14 -207.476946 0.0343 FIRE: 22 21:58:14 -207.485230 0.0248 FIRE: 23 21:58:14 -207.490522 0.0322 FIRE: 24 21:58:14 -207.492074 0.0307 FIRE: 25 21:58:14 -207.494973 0.0278 FIRE: 26 21:58:14 -207.498845 0.0236 FIRE: 27 21:58:14 -207.503212 0.0185 FIRE: 28 21:58:14 -207.507580 0.0131 FIRE: 29 21:58:14 -207.511521 0.0124 FIRE: 30 21:58:14 -207.514746 0.0112 FIRE: 31 21:58:14 -207.517345 0.0090 FIRE: 32 21:58:14 -207.519116 0.0081 FIRE: 33 21:58:14 -207.520016 0.0099 FIRE: 34 21:58:14 -207.520118 0.0093 FIRE: 35 21:58:14 -207.520205 0.0091 FIRE: 36 21:58:14 -207.520373 0.0087 FIRE: 37 21:58:14 -207.520611 0.0081 FIRE: 38 21:58:14 -207.520903 0.0073 FIRE: 39 21:58:14 -207.521229 0.0065 FIRE: 40 21:58:14 -207.521570 0.0060 FIRE: 41 21:58:14 -207.521906 0.0055 FIRE: 42 21:58:14 -207.522251 0.0052 FIRE: 43 21:58:14 -207.522580 0.0049 FIRE: 44 21:58:14 -207.522868 0.0043 FIRE: 45 21:58:14 -207.523099 0.0035 FIRE: 46 21:58:14 -207.523274 0.0025 FIRE: 47 21:58:14 -207.523416 0.0030 FIRE: 48 21:58:14 -207.523557 0.0032 FIRE: 49 21:58:14 -207.523720 0.0030 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.440825 Iterations: 183 Function evaluations: 405 Current VFE: 0.440824584789 Energy of Supercell: -208.800243073 Unrelaxed Cell Volume: 18970.1880693 Current Relaxed Cell Volume: 18945.431865 Current Relaxation Volume: 24.7562042312 Current Cell: [[ 2.66584472e+01 0.00000000e+00 0.00000000e+00] [ 7.00895253e-05 2.66584473e+01 0.00000000e+00] [-2.47564487e-05 8.79271566e-05 2.66584449e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:33 -207.524218 0.0037 FIRE: 1 21:58:33 -207.524222 0.0037 FIRE: 2 21:58:33 -207.524230 0.0037 FIRE: 3 21:58:33 -207.524243 0.0036 FIRE: 4 21:58:33 -207.524260 0.0035 FIRE: 5 21:58:33 -207.524280 0.0034 FIRE: 6 21:58:33 -207.524303 0.0032 FIRE: 7 21:58:33 -207.524328 0.0031 FIRE: 8 21:58:33 -207.524359 0.0029 FIRE: 9 21:58:33 -207.524395 0.0026 FIRE: 10 21:58:33 -207.524436 0.0023 FIRE: 11 21:58:33 -207.524480 0.0019 FIRE: 12 21:58:33 -207.524527 0.0015 FIRE: 13 21:58:33 -207.524574 0.0012 FIRE: 14 21:58:33 -207.524616 0.0010 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.440426 Iterations: 299 Function evaluations: 570 Current VFE: 0.440426128255 Energy of Supercell: -208.800243073 Unrelaxed Cell Volume: 18970.1880693 Current Relaxed Cell Volume: 18945.572487 Current Relaxation Volume: 24.6155822927 Current Cell: [[ 2.66585133e+01 0.00000000e+00 0.00000000e+00] [-1.40998382e-06 2.66585111e+01 0.00000000e+00] [-2.43341166e-05 7.85897011e-07 2.66585128e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:58 -207.524616 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.440426 Iterations: 164 Function evaluations: 368 Step Time Energy fmax FIRE: 0 21:59:13 -207.524616 0.0010 FIRE: 1 21:59:13 -207.524617 0.0010 FIRE: 2 21:59:13 -207.524618 0.0009 FIRE: 3 21:59:13 -207.524619 0.0009 FIRE: 4 21:59:13 -207.524621 0.0009 FIRE: 5 21:59:13 -207.524624 0.0009 FIRE: 6 21:59:13 -207.524627 0.0009 FIRE: 7 21:59:14 -207.524630 0.0009 FIRE: 8 21:59:14 -207.524635 0.0009 FIRE: 9 21:59:14 -207.524640 0.0008 FIRE: 10 21:59:14 -207.524646 0.0008 FIRE: 11 21:59:14 -207.524653 0.0008 FIRE: 12 21:59:14 -207.524662 0.0007 FIRE: 13 21:59:14 -207.524672 0.0007 FIRE: 14 21:59:14 -207.524682 0.0006 FIRE: 15 21:59:14 -207.524694 0.0006 FIRE: 16 21:59:14 -207.524706 0.0006 FIRE: 17 21:59:14 -207.524718 0.0006 FIRE: 18 21:59:14 -207.524730 0.0006 FIRE: 19 21:59:14 -207.524743 0.0006 Optimization terminated successfully. Current function value: 0.440288 Iterations: 204 Function evaluations: 467 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.440288131406 Vacancy Formation Energy (unrelaxed): 0.835200972292 Unrelaxed Cell Volume: 18970.1880693 Relaxed Cell Volume: 18945.572487 Relaxation Volume: 24.6155822927 Relaxed Cell Vector: [26.658533382895797, -1.491401555956335e-06, 26.65853818089567, -2.2845827611149313e-05, 8.036198940880615e-07, 26.658535490935883] Unrelaxed Cell Vector: [26.6700530052, 0.0, 26.6700530052, 0.0, 0.0, 26.6700530052] Relaxed Cell: [[ 2.66585334e+01 0.00000000e+00 0.00000000e+00] [-1.49140156e-06 2.66585382e+01 0.00000000e+00] [-2.28458276e-05 8.03619894e-07 2.66585355e+01]] Unrelaxed Cell: [[26.67005301 0. 0. ] [ 0. 26.67005301 0. ] [ 0. 0. 26.67005301]] Supercell Size: 6 Unrelaxed Cell: [[32.00406361 0. 0. ] [ 0. 32.00406361 0. ] [ 0. 0. 32.00406361]] Unrelaxed Cell Vector: [32.00406360624, 0.0, 32.00406360624, 0.0, 0.0, 32.00406360624] Unrelaxed Cell Energy: -360.80682003 Energy of Unrelaxed Cell With Vacancy: -360.80682003 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:37 -359.136418 0.1791 FIRE: 1 21:59:37 -359.139264 0.1780 FIRE: 2 21:59:37 -359.144879 0.1760 FIRE: 3 21:59:37 -359.153111 0.1729 FIRE: 4 21:59:37 -359.163738 0.1688 FIRE: 5 21:59:37 -359.176478 0.1638 FIRE: 6 21:59:37 -359.190998 0.1579 FIRE: 7 21:59:37 -359.206927 0.1511 FIRE: 8 21:59:37 -359.225706 0.1427 FIRE: 9 21:59:37 -359.247226 0.1323 FIRE: 10 21:59:37 -359.271081 0.1198 FIRE: 11 21:59:37 -359.296491 0.1048 FIRE: 12 21:59:37 -359.322284 0.0874 FIRE: 13 21:59:37 -359.347120 0.0688 FIRE: 14 21:59:37 -359.369884 0.0471 FIRE: 15 21:59:37 -359.389608 0.0603 FIRE: 16 21:59:37 -359.406755 0.0705 FIRE: 17 21:59:37 -359.422848 0.0743 FIRE: 18 21:59:37 -359.439403 0.0694 FIRE: 19 21:59:37 -359.456194 0.0549 FIRE: 20 21:59:37 -359.471189 0.0394 FIRE: 21 21:59:37 -359.482874 0.0346 FIRE: 22 21:59:37 -359.491151 0.0252 FIRE: 23 21:59:37 -359.496050 0.0324 FIRE: 24 21:59:37 -359.497585 0.0309 FIRE: 25 21:59:37 -359.500456 0.0280 FIRE: 26 21:59:37 -359.504300 0.0238 FIRE: 27 21:59:37 -359.508658 0.0187 FIRE: 28 21:59:38 -359.513055 0.0135 FIRE: 29 21:59:38 -359.517087 0.0128 FIRE: 30 21:59:38 -359.520488 0.0115 FIRE: 31 21:59:38 -359.523397 0.0093 FIRE: 32 21:59:38 -359.525641 0.0080 FIRE: 33 21:59:38 -359.527173 0.0100 FIRE: 34 21:59:38 -359.528015 0.0095 FIRE: 35 21:59:38 -359.528266 0.0107 FIRE: 36 21:59:38 -359.528391 0.0105 FIRE: 37 21:59:38 -359.528632 0.0103 FIRE: 38 21:59:38 -359.528976 0.0099 FIRE: 39 21:59:38 -359.529401 0.0094 FIRE: 40 21:59:38 -359.529884 0.0088 FIRE: 41 21:59:38 -359.530396 0.0081 FIRE: 42 21:59:38 -359.530912 0.0073 FIRE: 43 21:59:38 -359.531456 0.0063 FIRE: 44 21:59:38 -359.531991 0.0051 FIRE: 45 21:59:38 -359.532475 0.0040 FIRE: 46 21:59:38 -359.532869 0.0032 FIRE: 47 21:59:38 -359.533160 0.0034 FIRE: 48 21:59:38 -359.533381 0.0037 FIRE: 49 21:59:38 -359.533597 0.0037 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.437496 Iterations: 253 Function evaluations: 511 Current VFE: 0.437495546666 Energy of Supercell: -360.80682003 Unrelaxed Cell Volume: 32780.4849837 Current Relaxed Cell Volume: 32751.7896813 Current Relaxation Volume: 28.6953024227 Current Cell: [[3.19947240e+01 0.00000000e+00 0.00000000e+00] [1.79181610e-05 3.19947201e+01 0.00000000e+00] [8.50423320e-05 3.98210158e-05 3.19947230e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:17 -359.534124 0.0041 FIRE: 1 22:00:17 -359.534131 0.0040 FIRE: 2 22:00:17 -359.534146 0.0040 FIRE: 3 22:00:17 -359.534168 0.0039 FIRE: 4 22:00:17 -359.534197 0.0038 FIRE: 5 22:00:17 -359.534232 0.0037 FIRE: 6 22:00:17 -359.534273 0.0036 FIRE: 7 22:00:17 -359.534318 0.0034 FIRE: 8 22:00:17 -359.534374 0.0032 FIRE: 9 22:00:17 -359.534439 0.0030 FIRE: 10 22:00:18 -359.534516 0.0027 FIRE: 11 22:00:18 -359.534602 0.0025 FIRE: 12 22:00:18 -359.534697 0.0023 FIRE: 13 22:00:18 -359.534796 0.0021 FIRE: 14 22:00:18 -359.534894 0.0018 FIRE: 15 22:00:18 -359.534985 0.0015 FIRE: 16 22:00:18 -359.535062 0.0012 FIRE: 17 22:00:18 -359.535120 0.0012 FIRE: 18 22:00:18 -359.535163 0.0018 FIRE: 19 22:00:18 -359.535199 0.0022 FIRE: 20 22:00:18 -359.535242 0.0023 FIRE: 21 22:00:18 -359.535303 0.0023 FIRE: 22 22:00:18 -359.535387 0.0019 FIRE: 23 22:00:18 -359.535479 0.0013 FIRE: 24 22:00:18 -359.535547 0.0006 Relaxation Completed. Steps: 24 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.436072 Iterations: 282 Function evaluations: 538 Current VFE: 0.436071972266 Energy of Supercell: -360.80682003 Unrelaxed Cell Volume: 32780.4849837 Current Relaxed Cell Volume: 32751.8705663 Current Relaxation Volume: 28.6144173632 Current Cell: [[3.19947484e+01 0.00000000e+00 0.00000000e+00] [3.09894375e-05 3.19947491e+01 0.00000000e+00] [6.09327258e-06 5.99631024e-06 3.19947484e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:58 -359.535547 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.436072 Iterations: 202 Function evaluations: 422 Step Time Energy fmax FIRE: 0 22:01:30 -359.535547 0.0006 FIRE: 1 22:01:30 -359.535547 0.0006 FIRE: 2 22:01:30 -359.535548 0.0006 FIRE: 3 22:01:30 -359.535548 0.0006 FIRE: 4 22:01:30 -359.535549 0.0006 FIRE: 5 22:01:30 -359.535550 0.0006 FIRE: 6 22:01:30 -359.535551 0.0006 FIRE: 7 22:01:30 -359.535552 0.0005 FIRE: 8 22:01:30 -359.535554 0.0005 FIRE: 9 22:01:30 -359.535555 0.0005 FIRE: 10 22:01:30 -359.535557 0.0005 FIRE: 11 22:01:31 -359.535560 0.0004 FIRE: 12 22:01:31 -359.535562 0.0004 FIRE: 13 22:01:31 -359.535564 0.0003 FIRE: 14 22:01:31 -359.535567 0.0003 FIRE: 15 22:01:31 -359.535569 0.0002 FIRE: 16 22:01:31 -359.535570 0.0002 FIRE: 17 22:01:31 -359.535570 0.0001 FIRE: 18 22:01:31 -359.535570 0.0001 FIRE: 19 22:01:31 -359.535570 0.0001 Optimization terminated successfully. Current function value: 0.436049 Iterations: 202 Function evaluations: 466 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.436048588305 Vacancy Formation Energy (unrelaxed): 0.83520097229 Unrelaxed Cell Volume: 32780.4849837 Relaxed Cell Volume: 32751.8705663 Relaxation Volume: 28.6144173632 Relaxed Cell Vector: [31.99473535998422, 3.071308889673043e-05, 31.99473281314885, 6.127415822285214e-06, 6.162979713038833e-06, 31.99473625580446] Unrelaxed Cell Vector: [32.00406360624, 0.0, 32.00406360624, 0.0, 0.0, 32.00406360624] Relaxed Cell: [[3.19947354e+01 0.00000000e+00 0.00000000e+00] [3.07130889e-05 3.19947328e+01 0.00000000e+00] [6.12741582e-06 6.16297971e-06 3.19947363e+01]] Unrelaxed Cell: [[32.00406361 0. 0. ] [ 0. 32.00406361 0. ] [ 0. 0. 32.00406361]] Supercell Size: 7 Unrelaxed Cell: [[37.33807421 0. 0. ] [ 0. 37.33807421 0. ] [ 0. 0. 37.33807421]] Unrelaxed Cell Vector: [37.33807420728, 0.0, 37.33807420728, 0.0, 0.0, 37.33807420728] Unrelaxed Cell Energy: -572.947866992 Energy of Unrelaxed Cell With Vacancy: -572.947866992 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:05 -571.277465 0.1791 FIRE: 1 22:02:05 -571.280311 0.1780 FIRE: 2 22:02:05 -571.285926 0.1760 FIRE: 3 22:02:05 -571.294158 0.1729 FIRE: 4 22:02:05 -571.304785 0.1688 FIRE: 5 22:02:05 -571.317525 0.1638 FIRE: 6 22:02:05 -571.332046 0.1579 FIRE: 7 22:02:05 -571.347975 0.1511 FIRE: 8 22:02:05 -571.366755 0.1427 FIRE: 9 22:02:05 -571.388276 0.1323 FIRE: 10 22:02:05 -571.412133 0.1198 FIRE: 11 22:02:05 -571.437546 0.1048 FIRE: 12 22:02:06 -571.463346 0.0874 FIRE: 13 22:02:06 -571.488200 0.0688 FIRE: 14 22:02:06 -571.510983 0.0471 FIRE: 15 22:02:06 -571.530735 0.0603 FIRE: 16 22:02:06 -571.547919 0.0705 FIRE: 17 22:02:06 -571.564102 0.0743 FIRE: 18 22:02:06 -571.580685 0.0694 FIRE: 19 22:02:06 -571.597448 0.0549 FIRE: 20 22:02:06 -571.612355 0.0393 FIRE: 21 22:02:06 -571.623907 0.0345 FIRE: 22 22:02:06 -571.632067 0.0252 FIRE: 23 22:02:06 -571.636883 0.0323 FIRE: 24 22:02:06 -571.638431 0.0308 FIRE: 25 22:02:06 -571.641324 0.0279 FIRE: 26 22:02:06 -571.645196 0.0237 FIRE: 27 22:02:06 -571.649582 0.0186 FIRE: 28 22:02:06 -571.654002 0.0135 FIRE: 29 22:02:06 -571.658043 0.0128 FIRE: 30 22:02:07 -571.661437 0.0116 FIRE: 31 22:02:07 -571.664315 0.0094 FIRE: 32 22:02:07 -571.666508 0.0080 FIRE: 33 22:02:07 -571.667992 0.0100 FIRE: 34 22:02:07 -571.668837 0.0095 FIRE: 35 22:02:07 -571.669213 0.0098 FIRE: 36 22:02:07 -571.669346 0.0105 FIRE: 37 22:02:07 -571.669609 0.0103 FIRE: 38 22:02:07 -571.669986 0.0100 FIRE: 39 22:02:07 -571.670454 0.0095 FIRE: 40 22:02:07 -571.670985 0.0089 FIRE: 41 22:02:07 -571.671552 0.0082 FIRE: 42 22:02:07 -571.672124 0.0074 FIRE: 43 22:02:07 -571.672731 0.0064 FIRE: 44 22:02:07 -571.673337 0.0052 FIRE: 45 22:02:07 -571.673899 0.0039 FIRE: 46 22:02:07 -571.674383 0.0031 FIRE: 47 22:02:07 -571.674785 0.0036 FIRE: 48 22:02:07 -571.675143 0.0041 FIRE: 49 22:02:08 -571.675528 0.0043 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.436500 Iterations: 186 Function evaluations: 406 Current VFE: 0.436500356667 Energy of Supercell: -572.947866992 Unrelaxed Cell Volume: 52054.196062 Current Relaxed Cell Volume: 52025.5174072 Current Relaxation Volume: 28.6786548847 Current Cell: [[ 3.73312237e+01 0.00000000e+00 0.00000000e+00] [-2.80428873e-05 3.73312200e+01 0.00000000e+00] [ 1.02936117e-04 8.32459602e-05 3.73312041e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:03:00 -571.676166 0.0042 FIRE: 1 22:03:00 -571.676174 0.0041 FIRE: 2 22:03:00 -571.676191 0.0041 FIRE: 3 22:03:00 -571.676217 0.0040 FIRE: 4 22:03:00 -571.676250 0.0040 FIRE: 5 22:03:00 -571.676291 0.0039 FIRE: 6 22:03:00 -571.676338 0.0039 FIRE: 7 22:03:00 -571.676391 0.0038 FIRE: 8 22:03:00 -571.676456 0.0037 FIRE: 9 22:03:00 -571.676534 0.0036 FIRE: 10 22:03:00 -571.676625 0.0034 FIRE: 11 22:03:00 -571.676729 0.0032 FIRE: 12 22:03:00 -571.676845 0.0030 FIRE: 13 22:03:00 -571.676970 0.0027 FIRE: 14 22:03:00 -571.677101 0.0024 FIRE: 15 22:03:00 -571.677231 0.0020 FIRE: 16 22:03:00 -571.677355 0.0017 FIRE: 17 22:03:00 -571.677472 0.0015 FIRE: 18 22:03:01 -571.677583 0.0019 FIRE: 19 22:03:01 -571.677699 0.0023 FIRE: 20 22:03:01 -571.677831 0.0026 FIRE: 21 22:03:01 -571.677989 0.0025 FIRE: 22 22:03:01 -571.678171 0.0021 FIRE: 23 22:03:01 -571.678354 0.0013 FIRE: 24 22:03:01 -571.678501 0.0007 Relaxation Completed. Steps: 24 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.434165 Iterations: 213 Function evaluations: 436 Current VFE: 0.434165349085 Energy of Supercell: -572.947866992 Unrelaxed Cell Volume: 52054.196062 Current Relaxed Cell Volume: 52025.4827072 Current Relaxation Volume: 28.7133548142 Current Cell: [[ 3.73311987e+01 0.00000000e+00 0.00000000e+00] [-4.93057756e-05 3.73312120e+01 0.00000000e+00] [ 6.61849671e-06 9.11004595e-06 3.73312122e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:03:56 -571.678501 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.434165 Iterations: 158 Function evaluations: 357 Step Time Energy fmax FIRE: 0 22:04:41 -571.678501 0.0007 FIRE: 1 22:04:41 -571.678501 0.0007 FIRE: 2 22:04:41 -571.678502 0.0007 FIRE: 3 22:04:41 -571.678503 0.0007 FIRE: 4 22:04:41 -571.678504 0.0007 FIRE: 5 22:04:41 -571.678506 0.0007 FIRE: 6 22:04:41 -571.678508 0.0007 FIRE: 7 22:04:42 -571.678510 0.0007 FIRE: 8 22:04:42 -571.678512 0.0007 FIRE: 9 22:04:42 -571.678516 0.0007 FIRE: 10 22:04:42 -571.678519 0.0006 FIRE: 11 22:04:42 -571.678524 0.0006 FIRE: 12 22:04:42 -571.678529 0.0006 FIRE: 13 22:04:42 -571.678535 0.0005 FIRE: 14 22:04:42 -571.678541 0.0005 FIRE: 15 22:04:42 -571.678547 0.0004 FIRE: 16 22:04:42 -571.678554 0.0004 FIRE: 17 22:04:42 -571.678561 0.0003 FIRE: 18 22:04:42 -571.678568 0.0003 FIRE: 19 22:04:42 -571.678574 0.0003 Optimization terminated successfully. Current function value: 0.434084 Iterations: 212 Function evaluations: 487 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.434084344441 Vacancy Formation Energy (unrelaxed): 0.835200972298 Unrelaxed Cell Volume: 52054.196062 Relaxed Cell Volume: 52025.4827072 Relaxation Volume: 28.7133548142 Relaxed Cell Vector: [37.33119857581567, -3.533065092970883e-06, 37.33119700552247, 9.3886720342417e-06, 1.1634576965184224e-05, 37.331198990935945] Unrelaxed Cell Vector: [37.33807420728, 0.0, 37.33807420728, 0.0, 0.0, 37.33807420728] Relaxed Cell: [[ 3.73311986e+01 0.00000000e+00 0.00000000e+00] [-3.53306509e-06 3.73311970e+01 0.00000000e+00] [ 9.38867203e-06 1.16345770e-05 3.73311990e+01]] Unrelaxed Cell: [[37.33807421 0. 0. ] [ 0. 37.33807421 0. ] [ 0. 0. 37.33807421]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.8352009722919718, 0.8352009722901812, 0.8352009722975708] Formation Energy By Size: [0.4402881314062199, 0.4360485883049705, 0.4340843444406346] Relaxation Volume By Size: [24.615582292710315, 28.614417363227403, 28.713354814179183] [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: [0.83520097 0.83520097] Fitting Results: (array([8.35200972e-01, 5.31210591e-10]), 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: [0.44028813 0.43604859] Fitting Results: (array([0.43022504, 1.25788641]), 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: [24.61558229 28.61441736] Fitting Results: (array([ 34.10732268, -1186.4675484 ]), 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: [0.83520097 0.83520097] Fitting Results: (array([ 8.35200972e-01, -4.31098655e-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: [0.43604859 0.43408434] Fitting Results: (array([0.43074358, 1.1458811 ]), 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: [28.61441736 28.71335481] Fitting Results: (array([ 28.88162638, -57.71714855]), 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: [0.83520097 0.83520097 0.83520097] Fitting Results: (array([ 8.35200972e-01, -8.74250421e-10]), array([1.9491844e-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: [0.44028813 0.43604859 0.43408434] Fitting Results: (array([0.4304575, 1.2253753]), array([1.04292726e-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: [24.61558229 28.61441736 28.71335481] Fitting Results: (array([ 31.76465572, -858.83195065]), array([1.05918684]), 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: [0.83520097 0.83520097 0.83520097] Fitting Results: (array([ 8.35200972e-01, -3.02806784e-08, 1.25360010e-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: [0.44028813 0.43604859 0.43408434] Fitting Results: (array([0.43128722, 0.5451656 , 2.89974338]), 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: [24.61558229 28.61441736 28.71335481] Fitting Results: (array([ 2.34030738e+01, 5.99608344e+03, -2.92225994e+04]), 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: [0.83520097 0.83520097 0.83520097] Fitting Results: (array([ 8.35200972e-01, -1.61576050e-08, 2.93876005e-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: [0.44028813 0.43604859 0.43408434] Fitting Results: (array([0.43113805, 0.87185103, 6.79774196]), 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: [24.61558229 28.61441736 28.71335481] Fitting Results: (array([ 2.49063713e+01, 2.70386199e+03, -6.85052654e+04]), 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: [0.83520097 0.83520097 0.83520097] Fitting Results: (array([ 8.35200972e-01, -1.14962763e-08, 9.52326197e-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: [0.44028813 0.43604859 0.43408434] Fitting Results: (array([ 0.43104091, 0.97967375, 22.02856862]), 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: [24.61558229 28.61441736 28.71335481] Fitting Results: (array([ 2.58852409e+01, 1.61726234e+03, -2.21996208e+05]), 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([0.835200972287722, 0.835200972310139]) list([0.8352009722977716]) list([0.835200972333641]) list([0.835200972327192]) list([0.8352009723229933])] Formation Energy Fits By Size: [list([0.43022504008896856, 0.43074358322255146]) list([0.4304575017166236]) list([0.4312872171529204]) list([0.4311380457251418]) list([0.4310409130009821])] Relaxation Volume Fits By Size: [list([34.10732267987176, 28.881626384301892]) list([31.7646557196418]) list([23.403073816365744]) list([24.906371280091836]) list([25.885240893722866])] [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" 0.835200972310139 "source-unit" "eV" "source-std-uncert-value" 8.100464469862687e-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" 5.33401060104 "source-unit" "angstrom" } "host-b" { "source-value" 5.33401060104 "source-unit" "angstrom" } "host-c" { "source-value" 5.33401060104 "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" [ "K" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.8352009722916371 "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" 5.33401060104 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.33401060104 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.33401060104 "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" [ "K" ] } } { "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" 0.43074358322255146 "source-unit" "eV" "source-std-uncert-value" 0.0005496358819356027 } "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" 5.33401060104 "source-unit" "angstrom" } "host-b" { "source-value" 5.33401060104 "source-unit" "angstrom" } "host-c" { "source-value" 5.33401060104 "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" [ "K" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.8352009722916371 "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" 5.33401060104 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.33401060104 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.33401060104 "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" [ "K" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 28.881626384301892 "source-unit" "angstrom^3" "source-std-uncert-value" 5.478695460872166 } "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" 5.33401060104 "source-unit" "angstrom" } "host-b" { "source-value" 5.33401060104 "source-unit" "angstrom" } "host-c" { "source-value" 5.33401060104 "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" [ "K" ] } } ]