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: Fe bcc LennardJones612_UniversalShifted__MO_959249795837_002 [2.9058089479800002] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.52904474 0. 0. ] [ 0. 14.52904474 0. ] [ 0. 0. 14.52904474]] Unrelaxed Cell Vector: [14.529044739900002, 0.0, 14.529044739900002, 0.0, 0.0, 14.529044739900002] Unrelaxed Cell Energy: -2356.97713882 Energy of Unrelaxed Cell With Vacancy: -2356.97713882 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:06:44 -2338.121322 2.5072 FIRE: 1 03:06:44 -2338.611204 1.6131 FIRE: 2 03:06:44 -2339.174358 1.0897 FIRE: 3 03:06:44 -2339.723255 0.7561 FIRE: 4 03:06:44 -2340.214013 0.5909 FIRE: 5 03:06:44 -2340.613568 0.4568 FIRE: 6 03:06:44 -2340.892889 0.5178 FIRE: 7 03:06:44 -2340.999397 0.6037 FIRE: 8 03:06:44 -2341.026393 0.5452 FIRE: 9 03:06:44 -2341.070243 0.4367 FIRE: 10 03:06:44 -2341.116477 0.2941 FIRE: 11 03:06:44 -2341.153817 0.1792 FIRE: 12 03:06:44 -2341.178084 0.2169 FIRE: 13 03:06:44 -2341.189917 0.2716 FIRE: 14 03:06:44 -2341.191312 0.2673 FIRE: 15 03:06:44 -2341.192094 0.2605 FIRE: 16 03:06:44 -2341.193572 0.2471 FIRE: 17 03:06:44 -2341.195589 0.2276 FIRE: 18 03:06:44 -2341.197938 0.2028 FIRE: 19 03:06:44 -2341.200395 0.1736 FIRE: 20 03:06:44 -2341.202750 0.1412 FIRE: 21 03:06:44 -2341.204831 0.1070 FIRE: 22 03:06:44 -2341.206678 0.0690 FIRE: 23 03:06:44 -2341.208087 0.0473 FIRE: 24 03:06:44 -2341.208902 0.0427 FIRE: 25 03:06:44 -2341.209080 0.0390 FIRE: 26 03:06:44 -2341.209115 0.0382 FIRE: 27 03:06:44 -2341.209183 0.0366 FIRE: 28 03:06:44 -2341.209279 0.0345 FIRE: 29 03:06:44 -2341.209398 0.0328 FIRE: 30 03:06:44 -2341.209531 0.0308 FIRE: 31 03:06:44 -2341.209670 0.0284 FIRE: 32 03:06:44 -2341.209809 0.0257 FIRE: 33 03:06:44 -2341.209953 0.0223 FIRE: 34 03:06:44 -2341.210092 0.0182 FIRE: 35 03:06:44 -2341.210216 0.0170 FIRE: 36 03:06:44 -2341.210318 0.0161 FIRE: 37 03:06:44 -2341.210398 0.0166 FIRE: 38 03:06:44 -2341.210465 0.0222 FIRE: 39 03:06:44 -2341.210534 0.0256 FIRE: 40 03:06:44 -2341.210614 0.0260 FIRE: 41 03:06:44 -2341.210700 0.0229 FIRE: 42 03:06:44 -2341.210773 0.0164 FIRE: 43 03:06:44 -2341.210805 0.0106 FIRE: 44 03:06:44 -2341.210809 0.0103 FIRE: 45 03:06:44 -2341.210817 0.0098 FIRE: 46 03:06:44 -2341.210827 0.0091 FIRE: 47 03:06:44 -2341.210839 0.0081 FIRE: 48 03:06:44 -2341.210850 0.0068 FIRE: 49 03:06:44 -2341.210860 0.0057 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -78.369612 Iterations: 679 Function evaluations: 1146 Current VFE: -78.3696120785 Energy of Supercell: -2356.97713882 Unrelaxed Cell Volume: 3066.98169066 Current Relaxed Cell Volume: 3003.56141976 Current Relaxation Volume: 63.4202708969 Current Cell: [[ 1.79704330e+01 0.00000000e+00 0.00000000e+00] [-1.24547545e-03 1.29282292e+01 0.00000000e+00] [-1.09119998e-03 -2.44660747e-03 1.29282259e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:07:14 -2425.918842 15.8324 FIRE: 1 03:07:14 -2433.812266 6.8538 FIRE: 2 03:07:14 -2438.229727 4.7199 FIRE: 3 03:07:14 -2440.756638 3.3189 FIRE: 4 03:07:14 -2442.065391 2.8344 FIRE: 5 03:07:14 -2442.421920 2.6814 FIRE: 6 03:07:14 -2442.872273 2.2482 FIRE: 7 03:07:14 -2443.449895 1.5011 FIRE: 8 03:07:14 -2443.793436 0.8729 FIRE: 9 03:07:14 -2443.813311 1.1904 FIRE: 10 03:07:14 -2443.836321 1.1372 FIRE: 11 03:07:14 -2443.877417 1.0341 FIRE: 12 03:07:14 -2443.928031 0.8878 FIRE: 13 03:07:14 -2443.978215 0.7087 FIRE: 14 03:07:14 -2444.019355 0.5209 FIRE: 15 03:07:14 -2444.046854 0.4000 FIRE: 16 03:07:14 -2444.062001 0.5473 FIRE: 17 03:07:14 -2444.071413 0.6464 FIRE: 18 03:07:14 -2444.081700 0.6763 FIRE: 19 03:07:14 -2444.098674 0.6230 FIRE: 20 03:07:14 -2444.123123 0.4811 FIRE: 21 03:07:14 -2444.148330 0.2799 FIRE: 22 03:07:14 -2444.162420 0.2325 FIRE: 23 03:07:14 -2444.158438 0.2439 FIRE: 24 03:07:14 -2444.159986 0.2316 FIRE: 25 03:07:14 -2444.162741 0.2076 FIRE: 26 03:07:14 -2444.166102 0.1734 FIRE: 27 03:07:14 -2444.169365 0.1382 FIRE: 28 03:07:14 -2444.171900 0.1085 FIRE: 29 03:07:14 -2444.173352 0.0779 FIRE: 30 03:07:14 -2444.173814 0.0661 FIRE: 31 03:07:14 -2444.173858 0.0650 FIRE: 32 03:07:14 -2444.173944 0.0635 FIRE: 33 03:07:14 -2444.174067 0.0614 FIRE: 34 03:07:14 -2444.174225 0.0585 FIRE: 35 03:07:14 -2444.174410 0.0551 FIRE: 36 03:07:14 -2444.174615 0.0552 FIRE: 37 03:07:14 -2444.174835 0.0566 FIRE: 38 03:07:14 -2444.175085 0.0580 FIRE: 39 03:07:14 -2444.175363 0.0595 FIRE: 40 03:07:14 -2444.175660 0.0606 FIRE: 41 03:07:14 -2444.175969 0.0611 FIRE: 42 03:07:14 -2444.176285 0.0604 FIRE: 43 03:07:14 -2444.176610 0.0577 FIRE: 44 03:07:14 -2444.176950 0.0525 FIRE: 45 03:07:14 -2444.177312 0.0440 FIRE: 46 03:07:14 -2444.177689 0.0330 FIRE: 47 03:07:14 -2444.178039 0.0239 FIRE: 48 03:07:14 -2444.178285 0.0224 FIRE: 49 03:07:14 -2444.178352 0.0213 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -97.895101 Iterations: 626 Function evaluations: 1050 Current VFE: -97.8951006082 Energy of Supercell: -2356.97713882 Unrelaxed Cell Volume: 3066.98169066 Current Relaxed Cell Volume: 2990.77347513 Current Relaxation Volume: 76.2082155285 Current Cell: [[ 1.81501856e+01 0.00000000e+00 0.00000000e+00] [-1.01200801e-03 1.28366357e+01 0.00000000e+00] [-1.56875819e-03 -1.62757029e-03 1.28366361e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:07:38 -2445.444331 0.3849 FIRE: 1 03:07:38 -2445.450140 0.1830 FIRE: 2 03:07:38 -2445.453712 0.1358 FIRE: 3 03:07:38 -2445.454456 0.1538 FIRE: 4 03:07:38 -2445.454990 0.1311 FIRE: 5 03:07:38 -2445.455756 0.0905 FIRE: 6 03:07:38 -2445.456365 0.0410 FIRE: 7 03:07:38 -2445.456597 0.0287 FIRE: 8 03:07:38 -2445.456612 0.0274 FIRE: 9 03:07:38 -2445.456638 0.0249 FIRE: 10 03:07:38 -2445.456671 0.0214 FIRE: 11 03:07:38 -2445.456705 0.0174 FIRE: 12 03:07:38 -2445.456736 0.0134 FIRE: 13 03:07:38 -2445.456762 0.0163 FIRE: 14 03:07:38 -2445.456784 0.0190 FIRE: 15 03:07:38 -2445.456806 0.0200 FIRE: 16 03:07:38 -2445.456831 0.0189 FIRE: 17 03:07:38 -2445.456858 0.0152 FIRE: 18 03:07:38 -2445.456886 0.0107 FIRE: 19 03:07:38 -2445.456910 0.0106 FIRE: 20 03:07:38 -2445.456930 0.0077 FIRE: 21 03:07:38 -2445.456944 0.0051 FIRE: 22 03:07:38 -2445.456945 0.0081 FIRE: 23 03:07:38 -2445.456946 0.0076 FIRE: 24 03:07:38 -2445.456948 0.0068 FIRE: 25 03:07:38 -2445.456950 0.0055 FIRE: 26 03:07:38 -2445.456952 0.0040 FIRE: 27 03:07:38 -2445.456954 0.0036 FIRE: 28 03:07:38 -2445.456955 0.0031 FIRE: 29 03:07:38 -2445.456955 0.0024 FIRE: 30 03:07:38 -2445.456955 0.0023 FIRE: 31 03:07:38 -2445.456955 0.0022 FIRE: 32 03:07:38 -2445.456955 0.0021 FIRE: 33 03:07:38 -2445.456955 0.0020 FIRE: 34 03:07:38 -2445.456956 0.0018 FIRE: 35 03:07:38 -2445.456956 0.0017 FIRE: 36 03:07:38 -2445.456956 0.0014 FIRE: 37 03:07:38 -2445.456956 0.0012 FIRE: 38 03:07:38 -2445.456956 0.0010 FIRE: 39 03:07:38 -2445.456956 0.0008 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: -97.908074 Iterations: 409 Function evaluations: 715 Current VFE: -97.9080744453 Energy of Supercell: -2356.97713882 Unrelaxed Cell Volume: 3066.98169066 Current Relaxed Cell Volume: 2990.75698224 Current Relaxation Volume: 76.2247084217 Current Cell: [[ 1.81523652e+01 0.00000000e+00 0.00000000e+00] [-4.32526410e-06 1.28358304e+01 0.00000000e+00] [-6.08738095e-06 -2.02961559e-05 1.28358293e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 03:07:55 -2445.457305 0.0073 FIRE: 1 03:07:55 -2445.457306 0.0031 FIRE: 2 03:07:55 -2445.457307 0.0021 FIRE: 3 03:07:55 -2445.457307 0.0016 FIRE: 4 03:07:55 -2445.457307 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -97.908077 Iterations: 199 Function evaluations: 399 Current VFE: -97.9080766782 Energy of Supercell: -2356.97713882 Unrelaxed Cell Volume: 3066.98169066 Current Relaxed Cell Volume: 2990.75715986 Current Relaxation Volume: 76.2245308019 Current Cell: [[ 1.81523813e+01 0.00000000e+00 0.00000000e+00] [-5.18220772e-06 1.28358244e+01 0.00000000e+00] [-6.84202665e-06 -8.39993738e-06 1.28358247e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 03:08:05 -2445.457307 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -97.908077 Iterations: 219 Function evaluations: 436 Step Time Energy fmax FIRE: 0 03:08:15 -2445.457307 0.0006 FIRE: 1 03:08:15 -2445.457307 0.0005 FIRE: 2 03:08:15 -2445.457307 0.0008 FIRE: 3 03:08:15 -2445.457307 0.0005 FIRE: 4 03:08:15 -2445.457307 0.0002 FIRE: 5 03:08:15 -2445.457307 0.0002 FIRE: 6 03:08:15 -2445.457307 0.0001 FIRE: 7 03:08:16 -2445.457307 0.0001 FIRE: 8 03:08:16 -2445.457307 0.0001 FIRE: 9 03:08:16 -2445.457307 0.0001 FIRE: 10 03:08:16 -2445.457307 0.0001 FIRE: 11 03:08:16 -2445.457307 0.0001 FIRE: 12 03:08:16 -2445.457307 0.0001 FIRE: 13 03:08:16 -2445.457307 0.0001 FIRE: 14 03:08:16 -2445.457307 0.0001 FIRE: 15 03:08:16 -2445.457307 0.0002 FIRE: 16 03:08:16 -2445.457307 0.0002 FIRE: 17 03:08:16 -2445.457307 0.0002 FIRE: 18 03:08:16 -2445.457307 0.0001 FIRE: 19 03:08:16 -2445.457307 0.0001 Optimization terminated successfully. Current function value: -97.908077 Iterations: 279 Function evaluations: 552 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -97.908076944 Vacancy Formation Energy (unrelaxed): 9.42790855531 Unrelaxed Cell Volume: 3066.98169066 Relaxed Cell Volume: 2990.75715986 Relaxation Volume: 76.2245308019 Relaxed Cell Vector: [18.15238270767619, -1.4015432232945903e-07, 12.835824247390494, -1.5055900043806068e-07, -8.334448348262803e-08, 12.835824207766002] Unrelaxed Cell Vector: [14.529044739900002, 0.0, 14.529044739900002, 0.0, 0.0, 14.529044739900002] Relaxed Cell: [[ 1.81523827e+01 0.00000000e+00 0.00000000e+00] [-1.40154322e-07 1.28358242e+01 0.00000000e+00] [-1.50559000e-07 -8.33444835e-08 1.28358242e+01]] Unrelaxed Cell: [[14.52904474 0. 0. ] [ 0. 14.52904474 0. ] [ 0. 0. 14.52904474]] Supercell Size: 6 Unrelaxed Cell: [[17.43485369 0. 0. ] [ 0. 17.43485369 0. ] [ 0. 0. 17.43485369]] Unrelaxed Cell Vector: [17.43485368788, 0.0, 17.43485368788, 0.0, 0.0, 17.43485368788] Unrelaxed Cell Energy: -4072.85649589 Energy of Unrelaxed Cell With Vacancy: -4072.85649589 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:08:29 -4054.000679 2.5072 FIRE: 1 03:08:29 -4054.490569 1.6131 FIRE: 2 03:08:29 -4055.053703 1.0898 FIRE: 3 03:08:29 -4055.602460 0.7564 FIRE: 4 03:08:29 -4056.092970 0.5943 FIRE: 5 03:08:29 -4056.494219 0.4501 FIRE: 6 03:08:29 -4056.829801 0.5185 FIRE: 7 03:08:29 -4057.173508 0.6279 FIRE: 8 03:08:29 -4057.509397 0.4017 FIRE: 9 03:08:29 -4057.716127 0.3405 FIRE: 10 03:08:29 -4057.740564 0.3332 FIRE: 11 03:08:29 -4057.775024 0.2940 FIRE: 12 03:08:29 -4057.826471 0.2233 FIRE: 13 03:08:29 -4057.875122 0.1771 FIRE: 14 03:08:29 -4057.911437 0.1692 FIRE: 15 03:08:29 -4057.934643 0.2184 FIRE: 16 03:08:29 -4057.947447 0.1952 FIRE: 17 03:08:29 -4057.954660 0.1504 FIRE: 18 03:08:29 -4057.956498 0.1443 FIRE: 19 03:08:29 -4057.959887 0.1324 FIRE: 20 03:08:29 -4057.964311 0.1174 FIRE: 21 03:08:29 -4057.969134 0.1090 FIRE: 22 03:08:29 -4057.973728 0.0976 FIRE: 23 03:08:29 -4057.977576 0.0824 FIRE: 24 03:08:29 -4057.980343 0.0627 FIRE: 25 03:08:29 -4057.981989 0.0493 FIRE: 26 03:08:29 -4057.982215 0.0534 FIRE: 27 03:08:29 -4057.982256 0.0528 FIRE: 28 03:08:29 -4057.982335 0.0516 FIRE: 29 03:08:29 -4057.982448 0.0497 FIRE: 30 03:08:29 -4057.982590 0.0473 FIRE: 31 03:08:29 -4057.982752 0.0444 FIRE: 32 03:08:29 -4057.982928 0.0409 FIRE: 33 03:08:29 -4057.983110 0.0370 FIRE: 34 03:08:29 -4057.983312 0.0323 FIRE: 35 03:08:29 -4057.983527 0.0268 FIRE: 36 03:08:29 -4057.983751 0.0206 FIRE: 37 03:08:29 -4057.983976 0.0140 FIRE: 38 03:08:29 -4057.984198 0.0127 FIRE: 39 03:08:29 -4057.984415 0.0138 FIRE: 40 03:08:29 -4057.984622 0.0124 FIRE: 41 03:08:29 -4057.984816 0.0105 FIRE: 42 03:08:29 -4057.985001 0.0161 FIRE: 43 03:08:30 -4057.985183 0.0184 FIRE: 44 03:08:30 -4057.985352 0.0152 FIRE: 45 03:08:30 -4057.985449 0.0056 FIRE: 46 03:08:30 -4057.985399 0.0078 FIRE: 47 03:08:30 -4057.985404 0.0073 FIRE: 48 03:08:30 -4057.985413 0.0064 FIRE: 49 03:08:30 -4057.985423 0.0052 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -137.48580035 Energy of Supercell: -4072.85649589 Unrelaxed Cell Volume: 5299.74436146 Current Relaxed Cell Volume: 5195.64803786 Current Relaxation Volume: 104.096323599 Current Cell: [[ 1.55280908e+01 0.00000000e+00 0.00000000e+00] [-5.37454730e-03 2.15478327e+01 0.00000000e+00] [-9.54888472e-04 -3.33301032e-04 1.55280910e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:09:17 -4200.914388 20.2276 FIRE: 1 03:09:17 -4212.558413 9.5739 FIRE: 2 03:09:17 -4220.265716 5.7943 FIRE: 3 03:09:17 -4225.766578 5.1794 FIRE: 4 03:09:17 -4229.783011 4.2887 FIRE: 5 03:09:17 -4232.572403 3.0320 FIRE: 6 03:09:17 -4234.230075 2.3249 FIRE: 7 03:09:17 -4234.830893 3.4052 FIRE: 8 03:09:18 -4235.351382 2.6364 FIRE: 9 03:09:18 -4236.066779 1.3807 FIRE: 10 03:09:18 -4236.590691 1.0224 FIRE: 11 03:09:18 -4236.756862 0.9740 FIRE: 12 03:09:18 -4236.775514 0.9355 FIRE: 13 03:09:18 -4236.809477 0.8619 FIRE: 14 03:09:18 -4236.852961 0.7596 FIRE: 15 03:09:18 -4236.899309 0.6377 FIRE: 16 03:09:18 -4236.942862 0.5698 FIRE: 17 03:09:18 -4236.980581 0.5197 FIRE: 18 03:09:18 -4237.012687 0.5625 FIRE: 19 03:09:18 -4237.044563 0.6230 FIRE: 20 03:09:18 -4237.078803 0.6543 FIRE: 21 03:09:18 -4237.116698 0.5689 FIRE: 22 03:09:18 -4237.156041 0.3684 FIRE: 23 03:09:18 -4237.191576 0.2949 FIRE: 24 03:09:18 -4237.218200 0.2293 FIRE: 25 03:09:18 -4237.231742 0.2905 FIRE: 26 03:09:18 -4237.227647 0.2556 FIRE: 27 03:09:18 -4237.229017 0.2351 FIRE: 28 03:09:18 -4237.231483 0.1998 FIRE: 29 03:09:18 -4237.234568 0.1668 FIRE: 30 03:09:18 -4237.237716 0.1348 FIRE: 31 03:09:18 -4237.240440 0.1136 FIRE: 32 03:09:18 -4237.242467 0.0907 FIRE: 33 03:09:18 -4237.243823 0.1018 FIRE: 34 03:09:18 -4237.244859 0.1308 FIRE: 35 03:09:18 -4237.245867 0.1346 FIRE: 36 03:09:18 -4237.247099 0.1111 FIRE: 37 03:09:18 -4237.248521 0.0925 FIRE: 38 03:09:18 -4237.249694 0.0556 FIRE: 39 03:09:18 -4237.249985 0.0519 FIRE: 40 03:09:18 -4237.250046 0.0486 FIRE: 41 03:09:18 -4237.250160 0.0424 FIRE: 42 03:09:18 -4237.250312 0.0336 FIRE: 43 03:09:18 -4237.250484 0.0241 FIRE: 44 03:09:18 -4237.250658 0.0202 FIRE: 45 03:09:18 -4237.250821 0.0186 FIRE: 46 03:09:18 -4237.250964 0.0166 FIRE: 47 03:09:18 -4237.251097 0.0157 FIRE: 48 03:09:18 -4237.251214 0.0185 FIRE: 49 03:09:18 -4237.251308 0.0156 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -176.567406 Iterations: 346 Function evaluations: 638 Current VFE: -176.567405803 Energy of Supercell: -4072.85649589 Unrelaxed Cell Volume: 5299.74436146 Current Relaxed Cell Volume: 5168.37296618 Current Relaxation Volume: 131.371395283 Current Cell: [[ 1.54039207e+01 0.00000000e+00 0.00000000e+00] [-1.57746869e-04 2.17816754e+01 0.00000000e+00] [-1.55447948e-03 -4.20361757e-04 1.54039213e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:09:40 -4239.995993 0.4264 FIRE: 1 03:09:40 -4240.003372 0.2039 FIRE: 2 03:09:40 -4240.007808 0.1495 FIRE: 3 03:09:40 -4240.008767 0.1812 FIRE: 4 03:09:40 -4240.009426 0.1549 FIRE: 5 03:09:40 -4240.010399 0.1080 FIRE: 6 03:09:40 -4240.011215 0.0505 FIRE: 7 03:09:40 -4240.011581 0.0332 FIRE: 8 03:09:40 -4240.011556 0.0607 FIRE: 9 03:09:40 -4240.011588 0.0587 FIRE: 10 03:09:40 -4240.011647 0.0547 FIRE: 11 03:09:40 -4240.011725 0.0490 FIRE: 12 03:09:40 -4240.011810 0.0417 FIRE: 13 03:09:40 -4240.011892 0.0332 FIRE: 14 03:09:40 -4240.011960 0.0239 FIRE: 15 03:09:40 -4240.012012 0.0143 FIRE: 16 03:09:40 -4240.012049 0.0169 FIRE: 17 03:09:40 -4240.012075 0.0231 FIRE: 18 03:09:40 -4240.012098 0.0266 FIRE: 19 03:09:40 -4240.012129 0.0271 FIRE: 20 03:09:40 -4240.012173 0.0246 FIRE: 21 03:09:40 -4240.012230 0.0195 FIRE: 22 03:09:40 -4240.012282 0.0123 FIRE: 23 03:09:40 -4240.012307 0.0062 FIRE: 24 03:09:40 -4240.012300 0.0098 FIRE: 25 03:09:40 -4240.012303 0.0091 FIRE: 26 03:09:40 -4240.012308 0.0078 FIRE: 27 03:09:40 -4240.012315 0.0060 FIRE: 28 03:09:40 -4240.012321 0.0050 FIRE: 29 03:09:41 -4240.012325 0.0041 FIRE: 30 03:09:41 -4240.012328 0.0028 FIRE: 31 03:09:41 -4240.012328 0.0042 FIRE: 32 03:09:41 -4240.012328 0.0041 FIRE: 33 03:09:41 -4240.012328 0.0040 FIRE: 34 03:09:41 -4240.012328 0.0038 FIRE: 35 03:09:41 -4240.012328 0.0036 FIRE: 36 03:09:41 -4240.012329 0.0033 FIRE: 37 03:09:41 -4240.012329 0.0030 FIRE: 38 03:09:41 -4240.012329 0.0027 FIRE: 39 03:09:41 -4240.012330 0.0023 FIRE: 40 03:09:41 -4240.012330 0.0019 FIRE: 41 03:09:41 -4240.012330 0.0014 FIRE: 42 03:09:41 -4240.012331 0.0012 FIRE: 43 03:09:41 -4240.012331 0.0014 FIRE: 44 03:09:41 -4240.012331 0.0015 FIRE: 45 03:09:41 -4240.012332 0.0015 FIRE: 46 03:09:41 -4240.012332 0.0013 FIRE: 47 03:09:41 -4240.012332 0.0015 FIRE: 48 03:09:41 -4240.012333 0.0014 FIRE: 49 03:09:41 -4240.012333 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: -176.583913 Iterations: 347 Function evaluations: 626 Current VFE: -176.583912706 Energy of Supercell: -4072.85649589 Unrelaxed Cell Volume: 5299.74436146 Current Relaxed Cell Volume: 5168.353685 Current Relaxation Volume: 131.390676457 Current Cell: [[ 1.54032708e+01 0.00000000e+00 0.00000000e+00] [-1.72347287e-04 2.17834332e+01 0.00000000e+00] [-1.48783325e-05 2.05911807e-06 1.54032707e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 03:10:03 -4240.012500 0.0033 FIRE: 1 03:10:03 -4240.012501 0.0016 FIRE: 2 03:10:03 -4240.012501 0.0011 FIRE: 3 03:10:03 -4240.012501 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -176.583914 Iterations: 191 Function evaluations: 392 Current VFE: -176.583914365 Energy of Supercell: -4072.85649589 Unrelaxed Cell Volume: 5299.74436146 Current Relaxed Cell Volume: 5168.35369188 Current Relaxation Volume: 131.390669578 Current Cell: [[ 1.54032678e+01 0.00000000e+00 0.00000000e+00] [-2.52658853e-07 2.17834420e+01 0.00000000e+00] [-1.64343099e-05 3.34684981e-06 1.54032674e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 03:10:19 -4240.012502 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -176.583914 Iterations: 159 Function evaluations: 352 Step Time Energy fmax FIRE: 0 03:10:34 -4240.012502 0.0009 FIRE: 1 03:10:34 -4240.012502 0.0005 FIRE: 2 03:10:34 -4240.012502 0.0007 FIRE: 3 03:10:34 -4240.012502 0.0006 FIRE: 4 03:10:34 -4240.012502 0.0004 FIRE: 5 03:10:34 -4240.012502 0.0003 FIRE: 6 03:10:34 -4240.012502 0.0003 FIRE: 7 03:10:34 -4240.012502 0.0003 FIRE: 8 03:10:34 -4240.012502 0.0003 FIRE: 9 03:10:34 -4240.012502 0.0003 FIRE: 10 03:10:34 -4240.012502 0.0002 FIRE: 11 03:10:34 -4240.012502 0.0001 FIRE: 12 03:10:34 -4240.012502 0.0002 FIRE: 13 03:10:34 -4240.012502 0.0002 FIRE: 14 03:10:34 -4240.012502 0.0002 FIRE: 15 03:10:34 -4240.012502 0.0002 FIRE: 16 03:10:34 -4240.012502 0.0002 FIRE: 17 03:10:34 -4240.012502 0.0001 FIRE: 18 03:10:34 -4240.012502 0.0001 FIRE: 19 03:10:34 -4240.012502 0.0001 Optimization terminated successfully. Current function value: -176.583915 Iterations: 208 Function evaluations: 474 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -176.583914571 Vacancy Formation Energy (unrelaxed): 9.42790855531 Unrelaxed Cell Volume: 5299.74436146 Relaxed Cell Volume: 5168.35369188 Relaxation Volume: 131.390669578 Relaxed Cell Vector: [15.40326681274801, -3.3553278394574905e-07, 21.783444239952132, 4.323532197292116e-07, 2.9885134443065077e-06, 15.403267071290472] Unrelaxed Cell Vector: [17.43485368788, 0.0, 17.43485368788, 0.0, 0.0, 17.43485368788] Relaxed Cell: [[ 1.54032668e+01 0.00000000e+00 0.00000000e+00] [-3.35532784e-07 2.17834442e+01 0.00000000e+00] [ 4.32353220e-07 2.98851344e-06 1.54032671e+01]] Unrelaxed Cell: [[17.43485369 0. 0. ] [ 0. 17.43485369 0. ] [ 0. 0. 17.43485369]] Supercell Size: 7 Unrelaxed Cell: [[20.34066264 0. 0. ] [ 0. 20.34066264 0. ] [ 0. 0. 20.34066264]] Unrelaxed Cell Vector: [20.340662635860003, 0.0, 20.340662635860003, 0.0, 0.0, 20.340662635860003] Unrelaxed Cell Energy: -6467.54526894 Energy of Unrelaxed Cell With Vacancy: -6467.54526894 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:10:52 -6448.689452 2.5072 FIRE: 1 03:10:52 -6449.179342 1.6131 FIRE: 2 03:10:52 -6449.742474 1.0898 FIRE: 3 03:10:52 -6450.291207 0.7564 FIRE: 4 03:10:52 -6450.781617 0.5944 FIRE: 5 03:10:52 -6451.182700 0.4507 FIRE: 6 03:10:52 -6451.518307 0.5186 FIRE: 7 03:10:52 -6451.881555 0.6289 FIRE: 8 03:10:52 -6452.344099 0.4124 FIRE: 9 03:10:52 -6452.836981 0.3836 FIRE: 10 03:10:52 -6453.239187 0.4389 FIRE: 11 03:10:52 -6453.532940 0.3530 FIRE: 12 03:10:52 -6453.776165 0.3885 FIRE: 13 03:10:52 -6454.031358 0.3397 FIRE: 14 03:10:52 -6454.272240 0.1858 FIRE: 15 03:10:52 -6454.419508 0.1421 FIRE: 16 03:10:52 -6454.428294 0.2217 FIRE: 17 03:10:52 -6454.469466 0.1574 FIRE: 18 03:10:52 -6454.502987 0.1217 FIRE: 19 03:10:52 -6454.519960 0.1872 FIRE: 20 03:10:52 -6454.525251 0.1328 FIRE: 21 03:10:52 -6454.531970 0.0765 FIRE: 22 03:10:52 -6454.538134 0.0612 FIRE: 23 03:10:52 -6454.544452 0.0579 FIRE: 24 03:10:52 -6454.550240 0.0615 FIRE: 25 03:10:52 -6454.555123 0.0691 FIRE: 26 03:10:52 -6454.560768 0.0664 FIRE: 27 03:10:52 -6454.567677 0.0528 FIRE: 28 03:10:52 -6454.574351 0.0618 FIRE: 29 03:10:52 -6454.581672 0.0560 FIRE: 30 03:10:52 -6454.588283 0.0519 FIRE: 31 03:10:52 -6454.593417 0.0371 FIRE: 32 03:10:52 -6454.595050 0.0388 FIRE: 33 03:10:52 -6454.595692 0.0338 FIRE: 34 03:10:52 -6454.596418 0.0246 FIRE: 35 03:10:52 -6454.596878 0.0221 FIRE: 36 03:10:52 -6454.597289 0.0252 FIRE: 37 03:10:52 -6454.597762 0.0194 FIRE: 38 03:10:52 -6454.598071 0.0162 FIRE: 39 03:10:52 -6454.598213 0.0246 FIRE: 40 03:10:52 -6454.598508 0.0249 FIRE: 41 03:10:52 -6454.598953 0.0156 FIRE: 42 03:10:52 -6454.599263 0.0180 FIRE: 43 03:10:52 -6454.599707 0.0204 FIRE: 44 03:10:52 -6454.600230 0.0227 FIRE: 45 03:10:52 -6454.600582 0.0148 FIRE: 46 03:10:53 -6454.600684 0.0414 FIRE: 47 03:10:53 -6454.600772 0.0312 FIRE: 48 03:10:53 -6454.600864 0.0146 FIRE: 49 03:10:53 -6454.600912 0.0130 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -189.557396 Iterations: 513 Function evaluations: 886 Current VFE: -189.557396413 Energy of Supercell: -6467.54526894 Unrelaxed Cell Volume: 8415.79775917 Current Relaxed Cell Volume: 8278.8614576 Current Relaxation Volume: 136.936301567 Current Cell: [[ 2.49846863e+01 0.00000000e+00 0.00000000e+00] [ 1.02713071e-04 1.82032286e+01 0.00000000e+00] [ 1.21972761e-03 -3.00116701e-04 1.82032231e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:11:44 -6647.674757 24.5074 FIRE: 1 03:11:44 -6665.939828 13.1577 FIRE: 2 03:11:44 -6680.035882 7.7724 FIRE: 3 03:11:44 -6691.485328 7.4215 FIRE: 4 03:11:44 -6701.006011 6.8887 FIRE: 5 03:11:44 -6708.935772 6.1565 FIRE: 6 03:11:44 -6715.442229 5.2366 FIRE: 7 03:11:44 -6720.630791 4.1617 FIRE: 8 03:11:44 -6724.608563 2.9675 FIRE: 9 03:11:44 -6727.481827 2.0592 FIRE: 10 03:11:44 -6729.361755 2.9156 FIRE: 11 03:11:44 -6730.359006 3.1808 FIRE: 12 03:11:44 -6730.588956 2.8639 FIRE: 13 03:11:44 -6732.097120 1.4593 FIRE: 14 03:11:44 -6733.073169 1.4126 FIRE: 15 03:11:44 -6732.911087 1.3354 FIRE: 16 03:11:44 -6733.045737 1.1759 FIRE: 17 03:11:44 -6733.254179 0.8806 FIRE: 18 03:11:44 -6733.448505 0.4985 FIRE: 19 03:11:44 -6733.562260 0.6146 FIRE: 20 03:11:44 -6733.587860 0.6600 FIRE: 21 03:11:44 -6733.592814 0.6332 FIRE: 22 03:11:44 -6733.602035 0.5815 FIRE: 23 03:11:44 -6733.614280 0.5083 FIRE: 24 03:11:44 -6733.628000 0.4184 FIRE: 25 03:11:44 -6733.641656 0.3187 FIRE: 26 03:11:44 -6733.654062 0.2443 FIRE: 27 03:11:44 -6733.664684 0.2656 FIRE: 28 03:11:44 -6733.674653 0.3168 FIRE: 29 03:11:44 -6733.684713 0.3690 FIRE: 30 03:11:44 -6733.696382 0.3965 FIRE: 31 03:11:44 -6733.711145 0.3808 FIRE: 32 03:11:44 -6733.729298 0.3114 FIRE: 33 03:11:44 -6733.749076 0.1893 FIRE: 34 03:11:44 -6733.767241 0.2601 FIRE: 35 03:11:44 -6733.781908 0.2950 FIRE: 36 03:11:44 -6733.793924 0.2122 FIRE: 37 03:11:44 -6733.802771 0.1098 FIRE: 38 03:11:44 -6733.804809 0.1690 FIRE: 39 03:11:44 -6733.805332 0.1525 FIRE: 40 03:11:44 -6733.806224 0.1214 FIRE: 41 03:11:44 -6733.807240 0.0792 FIRE: 42 03:11:44 -6733.808134 0.0407 FIRE: 43 03:11:44 -6733.808765 0.0495 FIRE: 44 03:11:44 -6733.809158 0.0606 FIRE: 45 03:11:44 -6733.809452 0.0709 FIRE: 46 03:11:44 -6733.809815 0.0740 FIRE: 47 03:11:44 -6733.810305 0.0580 FIRE: 48 03:11:44 -6733.810860 0.0337 FIRE: 49 03:11:44 -6733.811352 0.0314 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -286.342310 Iterations: 403 Function evaluations: 734 Current VFE: -286.34231045 Energy of Supercell: -6467.54526894 Unrelaxed Cell Volume: 8415.79775917 Current Relaxed Cell Volume: 8207.45551387 Current Relaxation Volume: 208.342245305 Current Cell: [[ 2.54122752e+01 0.00000000e+00 0.00000000e+00] [ 1.01091218e-04 1.79714240e+01 0.00000000e+00] [ 6.56142118e-05 -6.16134639e-04 1.79714243e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:12:19 -6744.459671 0.6363 FIRE: 1 03:12:19 -6744.477525 0.3040 FIRE: 2 03:12:19 -6744.488174 0.2093 FIRE: 3 03:12:19 -6744.490843 0.2629 FIRE: 4 03:12:19 -6744.492491 0.2282 FIRE: 5 03:12:19 -6744.494877 0.1652 FIRE: 6 03:12:19 -6744.496830 0.0859 FIRE: 7 03:12:19 -6744.497716 0.0488 FIRE: 8 03:12:19 -6744.497757 0.0897 FIRE: 9 03:12:19 -6744.497848 0.0869 FIRE: 10 03:12:19 -6744.498017 0.0813 FIRE: 11 03:12:19 -6744.498238 0.0731 FIRE: 12 03:12:19 -6744.498480 0.0627 FIRE: 13 03:12:19 -6744.498714 0.0505 FIRE: 14 03:12:19 -6744.498916 0.0370 FIRE: 15 03:12:19 -6744.499074 0.0230 FIRE: 16 03:12:19 -6744.499205 0.0247 FIRE: 17 03:12:19 -6744.499319 0.0342 FIRE: 18 03:12:19 -6744.499440 0.0406 FIRE: 19 03:12:19 -6744.499598 0.0429 FIRE: 20 03:12:19 -6744.499809 0.0406 FIRE: 21 03:12:19 -6744.500057 0.0336 FIRE: 22 03:12:19 -6744.500287 0.0222 FIRE: 23 03:12:19 -6744.500432 0.0108 FIRE: 24 03:12:19 -6744.500480 0.0189 FIRE: 25 03:12:19 -6744.500490 0.0176 FIRE: 26 03:12:19 -6744.500508 0.0151 FIRE: 27 03:12:19 -6744.500528 0.0116 FIRE: 28 03:12:19 -6744.500547 0.0073 FIRE: 29 03:12:19 -6744.500561 0.0041 FIRE: 30 03:12:20 -6744.500568 0.0030 FIRE: 31 03:12:20 -6744.500569 0.0052 FIRE: 32 03:12:20 -6744.500570 0.0051 FIRE: 33 03:12:20 -6744.500570 0.0049 FIRE: 34 03:12:20 -6744.500571 0.0046 FIRE: 35 03:12:20 -6744.500572 0.0042 FIRE: 36 03:12:20 -6744.500573 0.0038 FIRE: 37 03:12:20 -6744.500574 0.0033 FIRE: 38 03:12:20 -6744.500576 0.0028 FIRE: 39 03:12:20 -6744.500577 0.0024 FIRE: 40 03:12:20 -6744.500579 0.0020 FIRE: 41 03:12:20 -6744.500580 0.0020 FIRE: 42 03:12:20 -6744.500582 0.0020 FIRE: 43 03:12:20 -6744.500584 0.0020 FIRE: 44 03:12:20 -6744.500586 0.0019 FIRE: 45 03:12:20 -6744.500588 0.0019 FIRE: 46 03:12:20 -6744.500591 0.0019 FIRE: 47 03:12:20 -6744.500594 0.0016 FIRE: 48 03:12:20 -6744.500598 0.0012 FIRE: 49 03:12:20 -6744.500601 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -286.383417 Iterations: 248 Function evaluations: 490 Current VFE: -286.383417247 Energy of Supercell: -6467.54526894 Unrelaxed Cell Volume: 8415.79775917 Current Relaxed Cell Volume: 8207.41931127 Current Relaxation Volume: 208.378447898 Current Cell: [[ 2.54143141e+01 0.00000000e+00 0.00000000e+00] [ 1.91943338e-04 1.79706648e+01 0.00000000e+00] [ 6.13794042e-05 -8.84811755e-05 1.79706624e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 03:12:47 -6744.500778 0.0023 FIRE: 1 03:12:47 -6744.500779 0.0016 FIRE: 2 03:12:47 -6744.500780 0.0011 FIRE: 3 03:12:47 -6744.500781 0.0014 FIRE: 4 03:12:47 -6744.500782 0.0014 FIRE: 5 03:12:47 -6744.500783 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: -286.383425 Iterations: 316 Function evaluations: 572 Current VFE: -286.383425353 Energy of Supercell: -6467.54526894 Unrelaxed Cell Volume: 8415.79775917 Current Relaxed Cell Volume: 8207.41963264 Current Relaxation Volume: 208.378126529 Current Cell: [[ 2.54143295e+01 0.00000000e+00 0.00000000e+00] [-9.19211064e-07 1.79706591e+01 0.00000000e+00] [ 2.55894344e-07 9.83823897e-08 1.79706579e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 03:13:16 -6744.500786 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -286.383425 Iterations: 125 Function evaluations: 293 Step Time Energy fmax FIRE: 0 03:13:30 -6744.500786 0.0008 FIRE: 1 03:13:30 -6744.500786 0.0004 FIRE: 2 03:13:30 -6744.500786 0.0003 FIRE: 3 03:13:30 -6744.500786 0.0003 FIRE: 4 03:13:30 -6744.500786 0.0004 FIRE: 5 03:13:30 -6744.500786 0.0004 FIRE: 6 03:13:30 -6744.500786 0.0003 FIRE: 7 03:13:30 -6744.500786 0.0003 FIRE: 8 03:13:30 -6744.500786 0.0002 FIRE: 9 03:13:30 -6744.500786 0.0001 FIRE: 10 03:13:30 -6744.500786 0.0001 FIRE: 11 03:13:30 -6744.500786 0.0001 FIRE: 12 03:13:30 -6744.500786 0.0001 FIRE: 13 03:13:30 -6744.500786 0.0001 FIRE: 14 03:13:30 -6744.500786 0.0001 FIRE: 15 03:13:30 -6744.500786 0.0001 FIRE: 16 03:13:30 -6744.500786 0.0001 FIRE: 17 03:13:30 -6744.500786 0.0001 FIRE: 18 03:13:30 -6744.500786 0.0001 FIRE: 19 03:13:30 -6744.500786 0.0000 Optimization terminated successfully. Current function value: -286.383426 Iterations: 166 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -286.38342571 Vacancy Formation Energy (unrelaxed): 9.42790855532 Unrelaxed Cell Volume: 8415.79775917 Relaxed Cell Volume: 8207.41963264 Relaxation Volume: 208.378126529 Relaxed Cell Vector: [25.414325835923847, -9.120007653831638e-07, 17.970658980525755, 2.637502817390495e-07, 1.0148689853785559e-07, 17.970659244296016] Unrelaxed Cell Vector: [20.340662635860003, 0.0, 20.340662635860003, 0.0, 0.0, 20.340662635860003] Relaxed Cell: [[ 2.54143258e+01 0.00000000e+00 0.00000000e+00] [-9.12000765e-07 1.79706590e+01 0.00000000e+00] [ 2.63750282e-07 1.01486899e-07 1.79706592e+01]] Unrelaxed Cell: [[20.34066264 0. 0. ] [ 0. 20.34066264 0. ] [ 0. 0. 20.34066264]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [9.427908555310296, 9.427908555306658, 9.427908555315298] Formation Energy By Size: [-97.90807694404884, -176.58391457053995, -286.38342571007615] Relaxation Volume By Size: [76.22453080189553, 131.3906695780097, 208.37812652947832] [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: [9.42790856 9.42790856] Fitting Results: (array([9.42790856e+00, 1.07928501e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [ -97.90807694 -176.58391457] Fitting Results: (array([ -284.6551201 , 23343.38039467]), 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: [ 76.2245308 131.39066958] Fitting Results: (array([ 207.16833273, -16367.97524126]), 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: [9.42790856 9.42790856] Fitting Results: (array([ 9.42790856e+00, -5.04136106e-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: [-176.58391457 -286.38342571] Fitting Results: (array([ -473.12905096, 64053.7494591 ]), 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: [131.39066958 208.37812653] Fitting Results: (array([ 339.31742339, -44912.17882378]), 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: [9.42790856 9.42790856 9.42790856] Fitting Results: (array([ 9.42790856e+00, -6.97159962e-10]), array([3.11327524e-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: [ -97.90807694 -176.58391457 -286.38342571] Fitting Results: (array([ -369.14752565, 35160.13466099]), array([1377.8020337]), 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: [ 76.2245308 131.39066958 208.37812653] Fitting Results: (array([ 266.41044919, -24653.32973974]), array([677.34916961]), 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: [9.42790856 9.42790856 9.42790856] Fitting Results: (array([ 9.42790856e+00, -3.78613412e-08, 1.58431420e-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: [ -97.90807694 -176.58391457 -286.38342571] Fitting Results: (array([-6.70722688e+02, 2.82394719e+05, -1.05396446e+06]), 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: [ 76.2245308 131.39066958 208.37812653] Fitting Results: (array([ 4.77860825e+02, -1.98002637e+05, 7.38990504e+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: [9.42790856 9.42790856 9.42790856] Fitting Results: (array([ 9.42790856e+00, -2.00124390e-08, 3.71403869e-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: [ -97.90807694 -176.58391457 -286.38342571] Fitting Results: (array([-6.16503620e+02, 1.63654960e+05, -2.47076292e+06]), 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: [ 76.2245308 131.39066958 208.37812653] Fitting Results: (array([ 4.39844955e+02, -1.14747881e+05, 1.73238321e+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: [9.42790856 9.42790856 9.42790856] Fitting Results: (array([ 9.42790856e+00, -1.41213982e-08, 1.20356078e-06]), 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: [ -97.90807694 -176.58391457 -286.38342571] Fitting Results: (array([-5.81198965e+02, 1.24464832e+05, -8.00668382e+06]), 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: [ 76.2245308 131.39066958 208.37812653] Fitting Results: (array([ 4.15090985e+02, -8.72695995e+04, 5.61391160e+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: [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([9.427908555301663, 9.427908555329996]) list([9.427908555314364]) list([9.427908555359695]) list([9.427908555351543]) list([9.42790855534624])] Formation Energy Fits By Size: [list([-284.65512010143425, -473.1290509552715]) list([-369.1475256494308]) list([-670.7226881407457]) list([-616.503620249017]) list([-581.1989654356823])] Relaxation Volume Fits By Size: [list([207.16833273201266, 339.3174233918187]) list([266.4104491894143]) list([477.86082489000205]) list([439.84495454732456]) list([415.090984549964])] [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" 9.427908555329996 "source-unit" "eV" "source-std-uncert-value" 3.567156467027797e-07 } "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" 2.9058089479800002 "source-unit" "angstrom" } "host-b" { "source-value" 2.9058089479800002 "source-unit" "angstrom" } "host-c" { "source-value" 2.9058089479800002 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 9.427908555293953 "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" 2.9058089479800002 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9058089479800002 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.9058089479800002 "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" [ "Fe" ] } } { "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" -473.1290509552715 "source-unit" "eV" "source-std-uncert-value" 197.59363718547422 } "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" 2.9058089479800002 "source-unit" "angstrom" } "host-b" { "source-value" 2.9058089479800002 "source-unit" "angstrom" } "host-c" { "source-value" 2.9058089479800002 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 9.427908555293953 "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" 2.9058089479800002 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9058089479800002 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.9058089479800002 "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" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 339.3174233918187 "source-unit" "angstrom^3" "source-std-uncert-value" 138.5434014995819 } "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" 2.9058089479800002 "source-unit" "angstrom" } "host-b" { "source-value" 2.9058089479800002 "source-unit" "angstrom" } "host-c" { "source-value" 2.9058089479800002 "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" [ "Fe" ] } } ]