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 Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Fe__MO_331285495617_001 [2.88265025616] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.41325128 0. 0. ] [ 0. 14.41325128 0. ] [ 0. 0. 14.41325128]] Unrelaxed Cell Vector: [14.413251280799999, 0.0, 14.413251280799999, 0.0, 0.0, 14.413251280799999] Unrelaxed Cell Energy: -969.99439632 Energy of Unrelaxed Cell With Vacancy: -969.99439632 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:01 -962.234441 1.1707 FIRE: 1 21:55:01 -962.342821 1.0478 FIRE: 2 21:55:01 -962.514714 0.8285 FIRE: 3 21:55:01 -962.694532 0.5585 FIRE: 4 21:55:01 -962.852762 0.4583 FIRE: 5 21:55:01 -962.989740 0.4481 FIRE: 6 21:55:01 -963.108117 0.3231 FIRE: 7 21:55:01 -963.198179 0.2149 FIRE: 8 21:55:01 -963.256024 0.1931 FIRE: 9 21:55:01 -963.279840 0.3087 FIRE: 10 21:55:01 -963.287953 0.2889 FIRE: 11 21:55:01 -963.302804 0.2510 FIRE: 12 21:55:01 -963.321973 0.1984 FIRE: 13 21:55:01 -963.342571 0.1495 FIRE: 14 21:55:02 -963.361900 0.1292 FIRE: 15 21:55:02 -963.378001 0.1021 FIRE: 16 21:55:02 -963.389927 0.0673 FIRE: 17 21:55:02 -963.398199 0.0717 FIRE: 18 21:55:02 -963.402044 0.0801 FIRE: 19 21:55:02 -963.401416 0.0956 FIRE: 20 21:55:02 -963.401781 0.0947 FIRE: 21 21:55:02 -963.402488 0.0927 FIRE: 22 21:55:02 -963.403492 0.0899 FIRE: 23 21:55:02 -963.404729 0.0861 FIRE: 24 21:55:02 -963.406125 0.0814 FIRE: 25 21:55:02 -963.407597 0.0758 FIRE: 26 21:55:02 -963.409064 0.0692 FIRE: 27 21:55:02 -963.410592 0.0610 FIRE: 28 21:55:02 -963.412068 0.0507 FIRE: 29 21:55:02 -963.413361 0.0382 FIRE: 30 21:55:02 -963.414348 0.0234 FIRE: 31 21:55:02 -963.414972 0.0185 FIRE: 32 21:55:02 -963.415291 0.0199 FIRE: 33 21:55:02 -963.415460 0.0240 FIRE: 34 21:55:02 -963.415516 0.0236 FIRE: 35 21:55:02 -963.415624 0.0226 FIRE: 36 21:55:02 -963.415778 0.0213 FIRE: 37 21:55:02 -963.415970 0.0200 FIRE: 38 21:55:02 -963.416189 0.0188 FIRE: 39 21:55:02 -963.416423 0.0174 FIRE: 40 21:55:02 -963.416659 0.0158 FIRE: 41 21:55:02 -963.416909 0.0144 FIRE: 42 21:55:02 -963.417156 0.0129 FIRE: 43 21:55:02 -963.417377 0.0110 FIRE: 44 21:55:02 -963.417548 0.0089 FIRE: 45 21:55:02 -963.417657 0.0106 FIRE: 46 21:55:02 -963.417710 0.0149 FIRE: 47 21:55:02 -963.417736 0.0177 FIRE: 48 21:55:02 -963.417745 0.0175 FIRE: 49 21:55:02 -963.417762 0.0170 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.692905 Iterations: 269 Function evaluations: 522 Current VFE: 2.69290518724 Energy of Supercell: -969.99439632 Unrelaxed Cell Volume: 2994.23494485 Current Relaxed Cell Volume: 2989.62893796 Current Relaxation Volume: 4.60600689055 Current Cell: [[1.44058576e+01 0.00000000e+00 0.00000000e+00] [4.62414535e-05 1.44058571e+01 0.00000000e+00] [3.67214765e-05 6.11417309e-05 1.44058560e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:17 -963.421514 0.0182 FIRE: 1 21:55:17 -963.421566 0.0166 FIRE: 2 21:55:17 -963.421654 0.0136 FIRE: 3 21:55:17 -963.421746 0.0094 FIRE: 4 21:55:17 -963.421817 0.0058 FIRE: 5 21:55:17 -963.421852 0.0045 FIRE: 6 21:55:17 -963.421863 0.0034 FIRE: 7 21:55:17 -963.421866 0.0034 FIRE: 8 21:55:17 -963.421871 0.0032 FIRE: 9 21:55:17 -963.421878 0.0030 FIRE: 10 21:55:17 -963.421886 0.0028 FIRE: 11 21:55:17 -963.421895 0.0027 FIRE: 12 21:55:17 -963.421904 0.0026 FIRE: 13 21:55:17 -963.421913 0.0024 FIRE: 14 21:55:17 -963.421921 0.0023 FIRE: 15 21:55:17 -963.421928 0.0021 FIRE: 16 21:55:17 -963.421934 0.0025 FIRE: 17 21:55:17 -963.421940 0.0030 FIRE: 18 21:55:17 -963.421945 0.0032 FIRE: 19 21:55:17 -963.421950 0.0030 FIRE: 20 21:55:17 -963.421956 0.0023 FIRE: 21 21:55:17 -963.421961 0.0012 FIRE: 22 21:55:17 -963.421962 0.0009 Relaxation Completed. Steps: 22 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.692457 Iterations: 327 Function evaluations: 595 Current VFE: 2.6924566292 Energy of Supercell: -969.99439632 Unrelaxed Cell Volume: 2994.23494485 Current Relaxed Cell Volume: 2989.60311013 Current Relaxation Volume: 4.63183472198 Current Cell: [[1.44058208e+01 0.00000000e+00 0.00000000e+00] [5.60788679e-05 1.44058108e+01 0.00000000e+00] [1.00401856e-05 6.00832169e-06 1.44058146e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:34 -963.421962 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.692457 Iterations: 216 Function evaluations: 440 Step Time Energy fmax FIRE: 0 21:55:46 -963.421962 0.0009 FIRE: 1 21:55:46 -963.421962 0.0008 FIRE: 2 21:55:47 -963.421963 0.0006 FIRE: 3 21:55:47 -963.421963 0.0004 FIRE: 4 21:55:47 -963.421963 0.0003 FIRE: 5 21:55:47 -963.421964 0.0003 FIRE: 6 21:55:47 -963.421964 0.0003 FIRE: 7 21:55:47 -963.421964 0.0003 FIRE: 8 21:55:47 -963.421964 0.0003 FIRE: 9 21:55:47 -963.421964 0.0003 FIRE: 10 21:55:47 -963.421964 0.0003 FIRE: 11 21:55:47 -963.421964 0.0003 FIRE: 12 21:55:47 -963.421964 0.0002 FIRE: 13 21:55:47 -963.421964 0.0002 FIRE: 14 21:55:47 -963.421964 0.0002 FIRE: 15 21:55:47 -963.421964 0.0002 FIRE: 16 21:55:47 -963.421964 0.0002 FIRE: 17 21:55:47 -963.421964 0.0002 FIRE: 18 21:55:47 -963.421964 0.0001 FIRE: 19 21:55:47 -963.421964 0.0001 Optimization terminated successfully. Current function value: 2.692455 Iterations: 269 Function evaluations: 557 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.69245471152 Vacancy Formation Energy (unrelaxed): 3.87997758528 Unrelaxed Cell Volume: 2994.23494485 Relaxed Cell Volume: 2989.60311013 Relaxation Volume: 4.63183472198 Relaxed Cell Vector: [14.405817098895593, 3.2478718279300064e-07, 14.40581585878182, -8.183168402474391e-07, 8.16081055131246e-06, 14.405815951243458] Unrelaxed Cell Vector: [14.413251280799999, 0.0, 14.413251280799999, 0.0, 0.0, 14.413251280799999] Relaxed Cell: [[ 1.44058171e+01 0.00000000e+00 0.00000000e+00] [ 3.24787183e-07 1.44058159e+01 0.00000000e+00] [-8.18316840e-07 8.16081055e-06 1.44058160e+01]] Unrelaxed Cell: [[14.41325128 0. 0. ] [ 0. 14.41325128 0. ] [ 0. 0. 14.41325128]] Supercell Size: 6 Unrelaxed Cell: [[17.29590154 0. 0. ] [ 0. 17.29590154 0. ] [ 0. 0. 17.29590154]] Unrelaxed Cell Vector: [17.29590153696, 0.0, 17.29590153696, 0.0, 0.0, 17.29590153696] Unrelaxed Cell Energy: -1676.15031684 Energy of Unrelaxed Cell With Vacancy: -1676.15031684 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:56:03 -1668.390362 1.1707 FIRE: 1 21:56:03 -1668.498742 1.0478 FIRE: 2 21:56:03 -1668.670632 0.8285 FIRE: 3 21:56:03 -1668.850454 0.5585 FIRE: 4 21:56:03 -1669.008712 0.4582 FIRE: 5 21:56:04 -1669.145759 0.4480 FIRE: 6 21:56:04 -1669.264224 0.3230 FIRE: 7 21:56:04 -1669.354355 0.2150 FIRE: 8 21:56:04 -1669.412279 0.1929 FIRE: 9 21:56:04 -1669.436181 0.3080 FIRE: 10 21:56:04 -1669.444257 0.2882 FIRE: 11 21:56:04 -1669.459043 0.2505 FIRE: 12 21:56:04 -1669.478144 0.1981 FIRE: 13 21:56:04 -1669.498737 0.1493 FIRE: 14 21:56:04 -1669.518239 0.1291 FIRE: 15 21:56:04 -1669.534877 0.1021 FIRE: 16 21:56:04 -1669.547951 0.0679 FIRE: 17 21:56:04 -1669.558475 0.0722 FIRE: 18 21:56:04 -1669.566114 0.0835 FIRE: 19 21:56:04 -1669.570844 0.0903 FIRE: 20 21:56:04 -1669.573311 0.1408 FIRE: 21 21:56:04 -1669.573938 0.1383 FIRE: 22 21:56:04 -1669.575144 0.1334 FIRE: 23 21:56:04 -1669.576840 0.1261 FIRE: 24 21:56:04 -1669.578904 0.1168 FIRE: 25 21:56:04 -1669.581194 0.1055 FIRE: 26 21:56:04 -1669.583563 0.0926 FIRE: 27 21:56:04 -1669.585876 0.0786 FIRE: 28 21:56:04 -1669.588230 0.0621 FIRE: 29 21:56:04 -1669.590456 0.0436 FIRE: 30 21:56:04 -1669.592386 0.0357 FIRE: 31 21:56:04 -1669.593909 0.0331 FIRE: 32 21:56:04 -1669.595055 0.0347 FIRE: 33 21:56:04 -1669.596026 0.0336 FIRE: 34 21:56:04 -1669.597125 0.0350 FIRE: 35 21:56:04 -1669.598569 0.0371 FIRE: 36 21:56:04 -1669.600267 0.0322 FIRE: 37 21:56:04 -1669.601709 0.0203 FIRE: 38 21:56:04 -1669.602272 0.0184 FIRE: 39 21:56:04 -1669.602339 0.0176 FIRE: 40 21:56:04 -1669.602461 0.0160 FIRE: 41 21:56:04 -1669.602614 0.0137 FIRE: 42 21:56:04 -1669.602772 0.0109 FIRE: 43 21:56:04 -1669.602913 0.0076 FIRE: 44 21:56:04 -1669.603018 0.0077 FIRE: 45 21:56:04 -1669.603082 0.0082 FIRE: 46 21:56:04 -1669.603109 0.0070 FIRE: 47 21:56:04 -1669.603111 0.0068 FIRE: 48 21:56:04 -1669.603114 0.0065 FIRE: 49 21:56:04 -1669.603118 0.0060 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.664961 Iterations: 376 Function evaluations: 684 Current VFE: 2.66496079074 Energy of Supercell: -1676.15031684 Unrelaxed Cell Volume: 5174.03798471 Current Relaxed Cell Volume: 5169.33577128 Current Relaxation Volume: 4.70221342266 Current Cell: [[ 1.72906596e+01 0.00000000e+00 0.00000000e+00] [ 4.90724808e-05 1.72906603e+01 0.00000000e+00] [-2.07887275e-06 2.59363236e-05 1.72906612e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:56:37 -1669.605378 0.0059 FIRE: 1 21:56:37 -1669.605387 0.0048 FIRE: 2 21:56:37 -1669.605399 0.0038 FIRE: 3 21:56:37 -1669.605409 0.0029 FIRE: 4 21:56:37 -1669.605415 0.0017 FIRE: 5 21:56:37 -1669.605417 0.0019 FIRE: 6 21:56:37 -1669.605418 0.0018 FIRE: 7 21:56:37 -1669.605418 0.0015 FIRE: 8 21:56:37 -1669.605419 0.0011 FIRE: 9 21:56:37 -1669.605420 0.0010 FIRE: 10 21:56:37 -1669.605422 0.0010 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.664918 Iterations: 228 Function evaluations: 456 Current VFE: 2.66491768765 Energy of Supercell: -1676.15031684 Unrelaxed Cell Volume: 5174.03798471 Current Relaxed Cell Volume: 5169.33967107 Current Relaxation Volume: 4.69831363614 Current Cell: [[ 1.72906644e+01 0.00000000e+00 0.00000000e+00] [ 1.09320225e-07 1.72906643e+01 0.00000000e+00] [-4.09069550e-06 5.41058931e-07 1.72906655e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:56:59 -1669.605422 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.664918 Iterations: 126 Function evaluations: 296 Step Time Energy fmax FIRE: 0 21:57:12 -1669.605422 0.0010 FIRE: 1 21:57:12 -1669.605422 0.0009 FIRE: 2 21:57:12 -1669.605423 0.0009 FIRE: 3 21:57:12 -1669.605424 0.0008 FIRE: 4 21:57:12 -1669.605425 0.0006 FIRE: 5 21:57:12 -1669.605426 0.0006 FIRE: 6 21:57:12 -1669.605427 0.0006 FIRE: 7 21:57:12 -1669.605428 0.0005 FIRE: 8 21:57:12 -1669.605429 0.0004 FIRE: 9 21:57:12 -1669.605430 0.0002 FIRE: 10 21:57:12 -1669.605430 0.0002 FIRE: 11 21:57:12 -1669.605430 0.0002 FIRE: 12 21:57:12 -1669.605430 0.0002 FIRE: 13 21:57:12 -1669.605430 0.0002 FIRE: 14 21:57:12 -1669.605430 0.0001 FIRE: 15 21:57:12 -1669.605430 0.0001 FIRE: 16 21:57:12 -1669.605430 0.0001 FIRE: 17 21:57:12 -1669.605430 0.0001 FIRE: 18 21:57:12 -1669.605430 0.0001 FIRE: 19 21:57:12 -1669.605430 0.0001 Optimization terminated successfully. Current function value: 2.664909 Iterations: 173 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.66490914787 Vacancy Formation Energy (unrelaxed): 3.87997758528 Unrelaxed Cell Volume: 5174.03798471 Relaxed Cell Volume: 5169.33967107 Relaxation Volume: 4.69831363614 Relaxed Cell Vector: [17.29066613339556, 1.1143395588378381e-07, 17.290666606949927, -4.086439816589149e-06, 5.526565791780408e-07, 17.290665599496496] Unrelaxed Cell Vector: [17.29590153696, 0.0, 17.29590153696, 0.0, 0.0, 17.29590153696] Relaxed Cell: [[ 1.72906661e+01 0.00000000e+00 0.00000000e+00] [ 1.11433956e-07 1.72906666e+01 0.00000000e+00] [-4.08643982e-06 5.52656579e-07 1.72906656e+01]] Unrelaxed Cell: [[17.29590154 0. 0. ] [ 0. 17.29590154 0. ] [ 0. 0. 17.29590154]] Supercell Size: 7 Unrelaxed Cell: [[20.17855179 0. 0. ] [ 0. 20.17855179 0. ] [ 0. 0. 20.17855179]] Unrelaxed Cell Vector: [20.17855179312, 0.0, 20.17855179312, 0.0, 0.0, 20.17855179312] Unrelaxed Cell Energy: -2661.6646235 Energy of Unrelaxed Cell With Vacancy: -2661.6646235 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:34 -2653.904668 1.1707 FIRE: 1 21:57:34 -2654.013048 1.0478 FIRE: 2 21:57:34 -2654.184939 0.8285 FIRE: 3 21:57:34 -2654.364759 0.5585 FIRE: 4 21:57:34 -2654.523014 0.4582 FIRE: 5 21:57:34 -2654.660055 0.4480 FIRE: 6 21:57:34 -2654.778520 0.3230 FIRE: 7 21:57:34 -2654.868667 0.2150 FIRE: 8 21:57:34 -2654.926626 0.1929 FIRE: 9 21:57:34 -2654.950565 0.3080 FIRE: 10 21:57:34 -2654.958642 0.2883 FIRE: 11 21:57:34 -2654.973428 0.2505 FIRE: 12 21:57:34 -2654.992532 0.1981 FIRE: 13 21:57:34 -2655.013126 0.1493 FIRE: 14 21:57:35 -2655.032623 0.1290 FIRE: 15 21:57:35 -2655.049241 0.1021 FIRE: 16 21:57:35 -2655.062274 0.0678 FIRE: 17 21:57:35 -2655.072748 0.0723 FIRE: 18 21:57:35 -2655.080413 0.0836 FIRE: 19 21:57:35 -2655.085499 0.0904 FIRE: 20 21:57:35 -2655.089080 0.1410 FIRE: 21 21:57:35 -2655.093362 0.1713 FIRE: 22 21:57:35 -2655.100589 0.1697 FIRE: 23 21:57:35 -2655.110561 0.1293 FIRE: 24 21:57:35 -2655.119445 0.0544 FIRE: 25 21:57:35 -2655.123150 0.0512 FIRE: 26 21:57:35 -2655.123937 0.0472 FIRE: 27 21:57:35 -2655.125295 0.0396 FIRE: 28 21:57:35 -2655.126880 0.0293 FIRE: 29 21:57:35 -2655.128350 0.0175 FIRE: 30 21:57:35 -2655.129492 0.0203 FIRE: 31 21:57:35 -2655.130277 0.0291 FIRE: 32 21:57:35 -2655.130784 0.0329 FIRE: 33 21:57:35 -2655.131103 0.0307 FIRE: 34 21:57:35 -2655.131186 0.0220 FIRE: 35 21:57:35 -2655.131218 0.0214 FIRE: 36 21:57:36 -2655.131280 0.0203 FIRE: 37 21:57:36 -2655.131366 0.0186 FIRE: 38 21:57:36 -2655.131468 0.0165 FIRE: 39 21:57:36 -2655.131578 0.0139 FIRE: 40 21:57:36 -2655.131685 0.0110 FIRE: 41 21:57:36 -2655.131782 0.0079 FIRE: 42 21:57:36 -2655.131867 0.0062 FIRE: 43 21:57:36 -2655.131927 0.0042 FIRE: 44 21:57:36 -2655.131951 0.0035 FIRE: 45 21:57:36 -2655.131940 0.0066 FIRE: 46 21:57:36 -2655.131941 0.0065 FIRE: 47 21:57:36 -2655.131944 0.0063 FIRE: 48 21:57:36 -2655.131948 0.0060 FIRE: 49 21:57:36 -2655.131953 0.0056 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.651249 Iterations: 468 Function evaluations: 813 Current VFE: 2.65124915245 Energy of Supercell: -2661.6646235 Unrelaxed Cell Volume: 8216.18068868 Current Relaxed Cell Volume: 8211.4530929 Current Relaxation Volume: 4.72759577727 Current Cell: [[2.01746812e+01 0.00000000e+00 0.00000000e+00] [1.00370224e-06 2.01746809e+01 0.00000000e+00] [4.89763495e-07 3.41012060e-07 2.01746803e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:31 -2655.133397 0.0046 FIRE: 1 21:58:31 -2655.133406 0.0039 FIRE: 2 21:58:31 -2655.133421 0.0027 FIRE: 3 21:58:31 -2655.133435 0.0013 FIRE: 4 21:58:32 -2655.133446 0.0013 FIRE: 5 21:58:32 -2655.133452 0.0019 FIRE: 6 21:58:32 -2655.133457 0.0026 FIRE: 7 21:58:32 -2655.133463 0.0027 FIRE: 8 21:58:32 -2655.133472 0.0021 FIRE: 9 21:58:32 -2655.133481 0.0010 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.651165 Iterations: 125 Function evaluations: 303 Current VFE: 2.65116529211 Energy of Supercell: -2661.6646235 Unrelaxed Cell Volume: 8216.18068868 Current Relaxed Cell Volume: 8211.45443406 Current Relaxation Volume: 4.72625461526 Current Cell: [[2.01746816e+01 0.00000000e+00 0.00000000e+00] [1.03206690e-06 2.01746812e+01 0.00000000e+00] [5.03531461e-07 3.34797923e-07 2.01746829e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:52 -2655.133481 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.651165 Iterations: 122 Function evaluations: 293 Step Time Energy fmax FIRE: 0 21:59:09 -2655.133481 0.0010 FIRE: 1 21:59:09 -2655.133482 0.0009 FIRE: 2 21:59:09 -2655.133483 0.0007 FIRE: 3 21:59:09 -2655.133484 0.0005 FIRE: 4 21:59:09 -2655.133485 0.0003 FIRE: 5 21:59:09 -2655.133486 0.0005 FIRE: 6 21:59:09 -2655.133486 0.0006 FIRE: 7 21:59:09 -2655.133487 0.0006 FIRE: 8 21:59:09 -2655.133487 0.0007 FIRE: 9 21:59:09 -2655.133488 0.0005 FIRE: 10 21:59:09 -2655.133489 0.0003 FIRE: 11 21:59:09 -2655.133489 0.0004 FIRE: 12 21:59:09 -2655.133489 0.0004 FIRE: 13 21:59:09 -2655.133489 0.0004 FIRE: 14 21:59:09 -2655.133489 0.0003 FIRE: 15 21:59:09 -2655.133490 0.0002 FIRE: 16 21:59:09 -2655.133490 0.0001 FIRE: 17 21:59:09 -2655.133490 0.0001 FIRE: 18 21:59:09 -2655.133490 0.0001 FIRE: 19 21:59:10 -2655.133490 0.0001 Optimization terminated successfully. Current function value: 2.651156 Iterations: 177 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.65115628815 Vacancy Formation Energy (unrelaxed): 3.8799775853 Unrelaxed Cell Volume: 8216.18068868 Relaxed Cell Volume: 8211.45443406 Relaxation Volume: 4.72625461526 Relaxed Cell Vector: [20.174681538010926, 1.0124023309415737e-06, 20.174681817969542, 5.092375795948807e-07, 3.3809083338528817e-07, 20.174679152668965] Unrelaxed Cell Vector: [20.17855179312, 0.0, 20.17855179312, 0.0, 0.0, 20.17855179312] Relaxed Cell: [[2.01746815e+01 0.00000000e+00 0.00000000e+00] [1.01240233e-06 2.01746818e+01 0.00000000e+00] [5.09237580e-07 3.38090833e-07 2.01746792e+01]] Unrelaxed Cell: [[20.17855179 0. 0. ] [ 0. 20.17855179 0. ] [ 0. 0. 20.17855179]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.8799775852803577, 3.8799775852814946, 3.8799775852971834] Formation Energy By Size: [2.692454711524192, 2.6649091478711853, 2.651156288146467] Relaxation Volume By Size: [4.631834721979885, 4.698313636135026, 4.726254615261496] [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: [3.87997759 3.87997759] Fitting Results: (array([ 3.87997759e+00, -3.37462904e-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: [2.69245471 2.66490915] Fitting Results: (array([2.62707184, 8.17285955]), 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: [4.63183472 4.69831364] Fitting Results: (array([ 4.78963083, -19.72451299]), 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: [3.87997759 3.87997759] Fitting Results: (array([ 3.87997759e+00, -9.15248843e-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: [2.66490915 2.65115629] Fitting Results: (array([2.6277656 , 8.02300686]), 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: [4.69831364 4.72625462] Fitting Results: (array([ 4.77377628, -16.29993119]), 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: [3.87997759 3.87997759 3.87997759] Fitting Results: (array([ 3.87997759e+00, -2.89595170e-09]), array([6.46002489e-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: [2.69245471 2.66490915 2.65115629] Fitting Results: (array([2.62738285, 8.12936271]), array([1.86683442e-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: [4.63183472 4.69831364 4.72625462] Fitting Results: (array([ 4.78252327, -18.73048021]), array([9.74971297e-06]), 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: [3.87997759 3.87997759 3.87997759] Fitting Results: (array([ 3.87997759e+00, -5.64303476e-08, 2.28217872e-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: [2.69245471 2.66490915 2.65115629] Fitting Results: (array([2.62849293, 7.21930546, 3.87958665]), 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: [4.63183472 4.69831364 4.72625462] Fitting Results: (array([ 4.75715458, 2.06704817, -88.66015197]), 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: [3.87997759 3.87997759 3.87997759] Fitting Results: (array([ 3.87997759e+00, -3.07192956e-08, 5.35001206e-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: [2.69245471 2.66490915 2.65115629] Fitting Results: (array([2.62829335, 7.65638015, 9.09474579]), 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: [4.63183472 4.69831364 4.72625462] Fitting Results: (array([ 4.76171552, -7.92141486, -207.84212795]), 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: [3.87997759 3.87997759 3.87997759] Fitting Results: (array([ 3.87997759e+00, -2.22333475e-08, 1.73370964e-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: [2.69245471 2.66490915 2.65115629] Fitting Results: (array([ 2.6281634 , 7.80063691, 29.47217369]), 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: [4.63183472 4.69831364 4.72625462] Fitting Results: (array([ 4.76468537, -11.21811304, -673.52726876]), 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([3.879977585283057, 3.8799775853238674]) list([3.879977585301353]) list([3.8799775853666514]) list([3.8799775853549114]) list([3.8799775853472687])] Formation Energy Fits By Size: [list([2.6270718351610114, 2.6277655975910412]) list([2.627382847173795]) list([2.62849292917091]) list([2.628293351690225]) list([2.628163397149545])] Relaxation Volume Fits By Size: [list([4.7896308259085725, 4.77377628054746]) list([4.782523271721311]) list([4.757154579765649]) list([4.76171552178788]) list([4.764685371510127])] [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" 3.8799775853238674 "source-unit" "eV" "source-std-uncert-value" 9.003961167865568e-06 } "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" 2.88265025616 "source-unit" "angstrom" } "host-b" { "source-value" 2.88265025616 "source-unit" "angstrom" } "host-c" { "source-value" 2.88265025616 "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" 3.8799775852801384 "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" 2.88265025616 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.88265025616 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.88265025616 "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" 2.6277655975910412 "source-unit" "eV" "source-std-uncert-value" 0.000727387309754013 } "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" 2.88265025616 "source-unit" "angstrom" } "host-b" { "source-value" 2.88265025616 "source-unit" "angstrom" } "host-c" { "source-value" 2.88265025616 "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" 3.8799775852801384 "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" 2.88265025616 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.88265025616 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.88265025616 "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" 4.77377628054746 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01667221314231158 } "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" 2.88265025616 "source-unit" "angstrom" } "host-b" { "source-value" 2.88265025616 "source-unit" "angstrom" } "host-c" { "source-value" 2.88265025616 "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" ] } } ]