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 EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_006 [2.855312779545784] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.2765639 0. 0. ] [ 0. 14.2765639 0. ] [ 0. 0. 14.2765639]] Unrelaxed Cell Vector: [14.27656389772892, 0.0, 14.27656389772892, 0.0, 0.0, 14.27656389772892] Unrelaxed Cell Energy: -1003.2455765580011 Energy of Unrelaxed Cell With Vacancy: -1003.2455765580011 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:24:29 -997.395736 0.351196 FIRE: 1 12:24:29 -997.406748 0.326582 FIRE: 2 12:24:29 -997.425897 0.280052 FIRE: 3 12:24:29 -997.448504 0.216709 FIRE: 4 12:24:29 -997.469782 0.143717 FIRE: 5 12:24:29 -997.486409 0.088587 FIRE: 6 12:24:29 -997.497245 0.082637 FIRE: 7 12:24:29 -997.502617 0.062149 FIRE: 8 12:24:29 -997.503303 0.075110 FIRE: 9 12:24:29 -997.503617 0.073222 FIRE: 10 12:24:29 -997.504213 0.069493 FIRE: 11 12:24:29 -997.505036 0.064013 FIRE: 12 12:24:29 -997.506007 0.056939 FIRE: 13 12:24:29 -997.507035 0.048450 FIRE: 14 12:24:29 -997.508025 0.038803 FIRE: 15 12:24:29 -997.508894 0.028289 FIRE: 16 12:24:29 -997.509630 0.016123 FIRE: 17 12:24:29 -997.510113 0.008619 FIRE: 18 12:24:29 -997.510257 0.010379 FIRE: 19 12:24:29 -997.510264 0.010221 FIRE: 20 12:24:29 -997.510278 0.009906 FIRE: 21 12:24:29 -997.510298 0.009441 FIRE: 22 12:24:29 -997.510324 0.008834 FIRE: 23 12:24:29 -997.510353 0.008095 FIRE: 24 12:24:29 -997.510384 0.007238 FIRE: 25 12:24:29 -997.510417 0.006279 FIRE: 26 12:24:29 -997.510451 0.005124 FIRE: 27 12:24:29 -997.510486 0.003765 FIRE: 28 12:24:29 -997.510518 0.002992 FIRE: 29 12:24:29 -997.510544 0.002503 FIRE: 30 12:24:29 -997.510560 0.003407 FIRE: 31 12:24:29 -997.510566 0.004030 FIRE: 32 12:24:29 -997.510566 0.003994 FIRE: 33 12:24:29 -997.510567 0.003921 FIRE: 34 12:24:29 -997.510569 0.003813 FIRE: 35 12:24:29 -997.510571 0.003671 FIRE: 36 12:24:29 -997.510573 0.003496 FIRE: 37 12:24:29 -997.510576 0.003292 FIRE: 38 12:24:29 -997.510578 0.003060 FIRE: 39 12:24:29 -997.510582 0.002776 FIRE: 40 12:24:29 -997.510585 0.002434 FIRE: 41 12:24:29 -997.510588 0.002031 FIRE: 42 12:24:29 -997.510592 0.001570 FIRE: 43 12:24:29 -997.510595 0.001063 FIRE: 44 12:24:29 -997.510597 0.000995 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720794 Iterations: 250 Function evaluations: 501 Current VFE: 1.7207940030824602 Energy of Supercell: -1003.2455765580011 Unrelaxed Cell Volume: 2909.8532043306263 Current Relaxed Cell Volume: 2907.331459881474 Current Relaxation Volume: 2.5217444491522656 Current Cell: [[1.42724381e+01 0.00000000e+00 0.00000000e+00] [6.22610642e-05 1.42724384e+01 0.00000000e+00] [5.02058988e-05 2.91766917e-05 1.42724391e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:24:34 -997.511800 0.003603 FIRE: 1 12:24:34 -997.511802 0.003330 FIRE: 2 12:24:34 -997.511805 0.002815 FIRE: 3 12:24:34 -997.511809 0.002119 FIRE: 4 12:24:34 -997.511812 0.001355 FIRE: 5 12:24:34 -997.511815 0.001355 FIRE: 6 12:24:34 -997.511818 0.001213 FIRE: 7 12:24:34 -997.511820 0.000937 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720774 Iterations: 295 Function evaluations: 546 Current VFE: 1.7207744994167342 Energy of Supercell: -1003.2455765580011 Unrelaxed Cell Volume: 2909.8532043306263 Current Relaxed Cell Volume: 2907.314281819547 Current Relaxation Volume: 2.538922511079363 Current Cell: [[1.42724105e+01 0.00000000e+00 0.00000000e+00] [8.31868726e-06 1.42724105e+01 0.00000000e+00] [6.75832635e-06 4.57439881e-05 1.42724104e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:24:38 -997.511820 0.000930 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720774 Iterations: 183 Function evaluations: 383 Step Time Energy fmax FIRE: 0 12:24:40 -997.511820 0.000930 FIRE: 1 12:24:40 -997.511820 0.000835 FIRE: 2 12:24:40 -997.511820 0.000687 FIRE: 3 12:24:40 -997.511821 0.000491 FIRE: 4 12:24:40 -997.511821 0.000324 FIRE: 5 12:24:40 -997.511821 0.000527 FIRE: 6 12:24:40 -997.511822 0.000635 FIRE: 7 12:24:40 -997.511822 0.000632 FIRE: 8 12:24:40 -997.511822 0.000501 FIRE: 9 12:24:40 -997.511822 0.000245 FIRE: 10 12:24:40 -997.511822 0.000180 FIRE: 11 12:24:40 -997.511822 0.000174 FIRE: 12 12:24:40 -997.511822 0.000163 FIRE: 13 12:24:40 -997.511822 0.000147 FIRE: 14 12:24:40 -997.511822 0.000127 FIRE: 15 12:24:40 -997.511822 0.000104 FIRE: 16 12:24:40 -997.511822 0.000079 FIRE: 17 12:24:40 -997.511822 0.000090 FIRE: 18 12:24:40 -997.511822 0.000095 FIRE: 19 12:24:40 -997.511822 0.000092 FIRE: 20 12:24:40 -997.511822 0.000077 Optimization terminated successfully. Current function value: 1.720772 Iterations: 241 Function evaluations: 515 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7207721778896712 Vacancy Formation Energy (unrelaxed): 1.8368587486188517 Unrelaxed Cell Volume: 2909.8532043306263 Relaxed Cell Volume: 2907.314281819547 Relaxation Volume: 2.538922511079363 Relaxed Cell Vector: [14.272406389564981, 6.9616209987276755e-06, 14.272406439957226, 9.839104206039595e-06, 9.219058893885436e-07, 14.272406854251274] Unrelaxed Cell Vector: [14.27656389772892, 0.0, 14.27656389772892, 0.0, 0.0, 14.27656389772892] Relaxed Cell: [[1.42724064e+01 0.00000000e+00 0.00000000e+00] [6.96162100e-06 1.42724064e+01 0.00000000e+00] [9.83910421e-06 9.21905889e-07 1.42724069e+01]] Unrelaxed Cell: [[14.2765639 0. 0. ] [ 0. 14.2765639 0. ] [ 0. 0. 14.2765639]] Supercell Size: 6 Unrelaxed Cell: [[17.13187668 0. 0. ] [ 0. 17.13187668 0. ] [ 0. 0. 17.13187668]] Unrelaxed Cell Vector: [17.131876677274704, 0.0, 17.131876677274704, 0.0, 0.0, 17.131876677274704] Unrelaxed Cell Energy: -1733.608356292926 Energy of Unrelaxed Cell With Vacancy: -1733.608356292926 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:24:44 -1727.758515 0.351196 FIRE: 1 12:24:44 -1727.769528 0.326582 FIRE: 2 12:24:44 -1727.788676 0.280052 FIRE: 3 12:24:44 -1727.811284 0.216709 FIRE: 4 12:24:44 -1727.832562 0.143718 FIRE: 5 12:24:44 -1727.849190 0.088590 FIRE: 6 12:24:44 -1727.860028 0.082645 FIRE: 7 12:24:44 -1727.865403 0.062157 FIRE: 8 12:24:44 -1727.866092 0.075092 FIRE: 9 12:24:44 -1727.866406 0.073203 FIRE: 10 12:24:44 -1727.867004 0.069474 FIRE: 11 12:24:44 -1727.867829 0.063992 FIRE: 12 12:24:44 -1727.868803 0.056919 FIRE: 13 12:24:44 -1727.869836 0.048429 FIRE: 14 12:24:44 -1727.870834 0.038784 FIRE: 15 12:24:44 -1727.871714 0.028275 FIRE: 16 12:24:44 -1727.872469 0.016125 FIRE: 17 12:24:44 -1727.872981 0.008762 FIRE: 18 12:24:44 -1727.873174 0.010334 FIRE: 19 12:24:44 -1727.873183 0.010177 FIRE: 20 12:24:44 -1727.873200 0.009866 FIRE: 21 12:24:44 -1727.873224 0.009406 FIRE: 22 12:24:44 -1727.873255 0.008805 FIRE: 23 12:24:44 -1727.873292 0.008076 FIRE: 24 12:24:44 -1727.873332 0.007232 FIRE: 25 12:24:44 -1727.873373 0.006290 FIRE: 26 12:24:44 -1727.873420 0.005161 FIRE: 27 12:24:44 -1727.873470 0.004469 FIRE: 28 12:24:44 -1727.873520 0.003745 FIRE: 29 12:24:44 -1727.873567 0.002927 FIRE: 30 12:24:44 -1727.873609 0.003814 FIRE: 31 12:24:44 -1727.873644 0.004573 FIRE: 32 12:24:44 -1727.873672 0.004991 FIRE: 33 12:24:44 -1727.873698 0.005414 FIRE: 34 12:24:44 -1727.873722 0.005054 FIRE: 35 12:24:44 -1727.873744 0.003862 FIRE: 36 12:24:44 -1727.873757 0.001942 FIRE: 37 12:24:44 -1727.873753 0.002130 FIRE: 38 12:24:44 -1727.873754 0.002074 FIRE: 39 12:24:44 -1727.873756 0.001963 FIRE: 40 12:24:44 -1727.873759 0.001802 FIRE: 41 12:24:44 -1727.873763 0.001598 FIRE: 42 12:24:44 -1727.873767 0.001404 FIRE: 43 12:24:44 -1727.873771 0.001280 FIRE: 44 12:24:44 -1727.873774 0.001135 FIRE: 45 12:24:44 -1727.873777 0.000952 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720892 Iterations: 399 Function evaluations: 706 Current VFE: 1.7208922202480608 Energy of Supercell: -1733.608356292926 Unrelaxed Cell Volume: 5028.226337083326 Current Relaxed Cell Volume: 5025.693711719587 Current Relaxation Volume: 2.5326253637394984 Current Cell: [[ 1.71290011e+01 0.00000000e+00 0.00000000e+00] [-4.25880088e-07 1.71289989e+01 0.00000000e+00] [ 5.85261556e-07 4.45667316e-07 1.71289995e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:24:49 -1727.874482 0.002039 FIRE: 1 12:24:49 -1727.874483 0.001916 FIRE: 2 12:24:49 -1727.874484 0.001678 FIRE: 3 12:24:49 -1727.874486 0.001346 FIRE: 4 12:24:49 -1727.874488 0.000947 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720886 Iterations: 143 Function evaluations: 320 Current VFE: 1.720885603961733 Energy of Supercell: -1733.608356292926 Unrelaxed Cell Volume: 5028.226337083326 Current Relaxed Cell Volume: 5025.690395459592 Current Relaxation Volume: 2.5359416237342884 Current Cell: [[ 1.71289964e+01 0.00000000e+00 0.00000000e+00] [-4.24052854e-07 1.71289956e+01 0.00000000e+00] [ 5.83804576e-07 4.59478968e-07 1.71289963e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:24:52 -1727.874488 0.000949 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720886 Iterations: 138 Function evaluations: 303 Step Time Energy fmax FIRE: 0 12:24:55 -1727.874488 0.000949 FIRE: 1 12:24:55 -1727.874489 0.000905 FIRE: 2 12:24:55 -1727.874489 0.000818 FIRE: 3 12:24:55 -1727.874490 0.000692 FIRE: 4 12:24:55 -1727.874491 0.000532 FIRE: 5 12:24:55 -1727.874492 0.000346 FIRE: 6 12:24:55 -1727.874492 0.000184 FIRE: 7 12:24:55 -1727.874492 0.000095 FIRE: 8 12:24:55 -1727.874492 0.000255 FIRE: 9 12:24:55 -1727.874492 0.000251 FIRE: 10 12:24:55 -1727.874492 0.000244 FIRE: 11 12:24:55 -1727.874492 0.000233 FIRE: 12 12:24:55 -1727.874492 0.000219 FIRE: 13 12:24:55 -1727.874492 0.000203 FIRE: 14 12:24:55 -1727.874492 0.000183 FIRE: 15 12:24:55 -1727.874492 0.000161 FIRE: 16 12:24:55 -1727.874492 0.000135 FIRE: 17 12:24:55 -1727.874492 0.000105 FIRE: 18 12:24:55 -1727.874493 0.000070 FIRE: 19 12:24:55 -1727.874493 0.000031 FIRE: 20 12:24:55 -1727.874493 0.000023 Optimization terminated successfully. Current function value: 1.720881 Iterations: 210 Function evaluations: 467 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7208814616667496 Vacancy Formation Energy (unrelaxed): 1.8368587486424985 Unrelaxed Cell Volume: 5028.226337083326 Relaxed Cell Volume: 5025.690395459592 Relaxation Volume: 2.5359416237342884 Relaxed Cell Vector: [17.128991869861956, -4.1751975579005273e-07, 17.128992837165313, 5.957347748724043e-07, 4.7253748189988144e-07, 17.128992464692125] Unrelaxed Cell Vector: [17.131876677274704, 0.0, 17.131876677274704, 0.0, 0.0, 17.131876677274704] Relaxed Cell: [[ 1.71289919e+01 0.00000000e+00 0.00000000e+00] [-4.17519756e-07 1.71289928e+01 0.00000000e+00] [ 5.95734775e-07 4.72537482e-07 1.71289925e+01]] Unrelaxed Cell: [[17.13187668 0. 0. ] [ 0. 17.13187668 0. ] [ 0. 0. 17.13187668]] Supercell Size: 7 Unrelaxed Cell: [[19.98718946 0. 0. ] [ 0. 19.98718946 0. ] [ 0. 0. 19.98718946]] Unrelaxed Cell Vector: [19.987189456820488, 0.0, 19.987189456820488, 0.0, 0.0, 19.987189456820488] Unrelaxed Cell Energy: -2752.905862077161 Energy of Unrelaxed Cell With Vacancy: -2752.905862077161 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:24:59 -2747.056021 0.351196 FIRE: 1 12:24:59 -2747.067034 0.326582 FIRE: 2 12:24:59 -2747.086182 0.280052 FIRE: 3 12:24:59 -2747.108790 0.216709 FIRE: 4 12:24:59 -2747.130068 0.143718 FIRE: 5 12:24:59 -2747.146695 0.088590 FIRE: 6 12:24:59 -2747.157534 0.082645 FIRE: 7 12:24:59 -2747.162909 0.062157 FIRE: 8 12:24:59 -2747.163599 0.075091 FIRE: 9 12:24:59 -2747.163913 0.073202 FIRE: 10 12:24:59 -2747.164511 0.069473 FIRE: 11 12:24:59 -2747.165337 0.063992 FIRE: 12 12:24:59 -2747.166311 0.056917 FIRE: 13 12:24:59 -2747.167344 0.048427 FIRE: 14 12:24:59 -2747.168343 0.038782 FIRE: 15 12:24:59 -2747.169224 0.028275 FIRE: 16 12:24:59 -2747.169981 0.016127 FIRE: 17 12:24:59 -2747.170498 0.008801 FIRE: 18 12:24:59 -2747.170698 0.010326 FIRE: 19 12:24:59 -2747.170707 0.010170 FIRE: 20 12:24:59 -2747.170725 0.009859 FIRE: 21 12:24:59 -2747.170750 0.009399 FIRE: 22 12:24:59 -2747.170783 0.008799 FIRE: 23 12:24:59 -2747.170820 0.008071 FIRE: 24 12:24:59 -2747.170862 0.007229 FIRE: 25 12:24:59 -2747.170906 0.006290 FIRE: 26 12:24:59 -2747.170955 0.005253 FIRE: 27 12:24:59 -2747.171009 0.004658 FIRE: 28 12:24:59 -2747.171064 0.003967 FIRE: 29 12:24:59 -2747.171118 0.003191 FIRE: 30 12:24:59 -2747.171168 0.003852 FIRE: 31 12:24:59 -2747.171214 0.004637 FIRE: 32 12:24:59 -2747.171257 0.005062 FIRE: 33 12:24:59 -2747.171301 0.005541 FIRE: 34 12:24:59 -2747.171347 0.005238 FIRE: 35 12:24:59 -2747.171393 0.004074 FIRE: 36 12:24:59 -2747.171430 0.002129 FIRE: 37 12:24:59 -2747.171445 0.002286 FIRE: 38 12:24:59 -2747.171446 0.002228 FIRE: 39 12:24:59 -2747.171448 0.002115 FIRE: 40 12:24:59 -2747.171450 0.001951 FIRE: 41 12:24:59 -2747.171453 0.001743 FIRE: 42 12:24:59 -2747.171456 0.001499 FIRE: 43 12:24:59 -2747.171459 0.001232 FIRE: 44 12:24:59 -2747.171461 0.001039 FIRE: 45 12:24:59 -2747.171464 0.000865 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720973 Iterations: 347 Function evaluations: 632 Current VFE: 1.7209725898014767 Energy of Supercell: -2752.905862077161 Unrelaxed Cell Volume: 7984.637192683232 Current Relaxed Cell Volume: 7982.107677653785 Current Relaxation Volume: 2.529515029446884 Current Cell: [[ 1.99850791e+01 0.00000000e+00 0.00000000e+00] [-2.18104742e-07 1.99850790e+01 0.00000000e+00] [-3.21549558e-07 5.30524041e-07 1.99850777e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:25:08 -2747.171907 0.001603 FIRE: 1 12:25:08 -2747.171908 0.001525 FIRE: 2 12:25:08 -2747.171909 0.001375 FIRE: 3 12:25:08 -2747.171910 0.001160 FIRE: 4 12:25:08 -2747.171912 0.000897 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720968 Iterations: 142 Function evaluations: 323 Current VFE: 1.7209680444843798 Energy of Supercell: -2752.905862077161 Unrelaxed Cell Volume: 7984.637192683232 Current Relaxed Cell Volume: 7982.104383395178 Current Relaxation Volume: 2.5328092880536133 Current Cell: [[ 1.99850751e+01 0.00000000e+00 0.00000000e+00] [-2.21518999e-07 1.99850776e+01 0.00000000e+00] [-3.09555861e-07 5.37289198e-07 1.99850748e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:25:13 -2747.171912 0.000898 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720968 Iterations: 138 Function evaluations: 309 Step Time Energy fmax FIRE: 0 12:25:16 -2747.171912 0.000898 FIRE: 1 12:25:16 -2747.171912 0.000861 FIRE: 2 12:25:16 -2747.171912 0.000790 FIRE: 3 12:25:16 -2747.171913 0.000686 FIRE: 4 12:25:16 -2747.171914 0.000554 FIRE: 5 12:25:16 -2747.171914 0.000401 FIRE: 6 12:25:16 -2747.171915 0.000234 FIRE: 7 12:25:16 -2747.171915 0.000087 FIRE: 8 12:25:16 -2747.171915 0.000107 FIRE: 9 12:25:16 -2747.171915 0.000250 FIRE: 10 12:25:16 -2747.171915 0.000245 FIRE: 11 12:25:16 -2747.171915 0.000236 FIRE: 12 12:25:16 -2747.171915 0.000223 FIRE: 13 12:25:16 -2747.171915 0.000206 FIRE: 14 12:25:16 -2747.171915 0.000185 FIRE: 15 12:25:16 -2747.171915 0.000161 FIRE: 16 12:25:16 -2747.171915 0.000138 FIRE: 17 12:25:16 -2747.171915 0.000117 FIRE: 18 12:25:16 -2747.171915 0.000091 FIRE: 19 12:25:16 -2747.171915 0.000057 FIRE: 20 12:25:16 -2747.171915 0.000022 Optimization terminated successfully. Current function value: 1.720964 Iterations: 166 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.7209643206565488 Vacancy Formation Energy (unrelaxed): 1.8368587486274919 Unrelaxed Cell Volume: 7984.637192683232 Relaxed Cell Volume: 7982.104383395178 Relaxation Volume: 2.5328092880536133 Relaxed Cell Vector: [19.98507258498788, -2.2822340846063493e-07, 19.98507305078349, -3.1923732219478885e-07, 5.27731948196106e-07, 19.98507092289081] Unrelaxed Cell Vector: [19.987189456820488, 0.0, 19.987189456820488, 0.0, 0.0, 19.987189456820488] Relaxed Cell: [[ 1.99850726e+01 0.00000000e+00 0.00000000e+00] [-2.28223408e-07 1.99850731e+01 0.00000000e+00] [-3.19237322e-07 5.27731948e-07 1.99850709e+01]] Unrelaxed Cell: [[19.98718946 0. 0. ] [ 0. 19.98718946 0. ] [ 0. 0. 19.98718946]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8368587486188517, 1.8368587486424985, 1.8368587486274919] Formation Energy By Size: [1.7207721778896712, 1.7208814616667496, 1.7209643206565488] Relaxation Volume By Size: [2.538922511079363, 2.5359416237342884, 2.5328092880536133] [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: [1.83685875 1.83685875] Fitting Results: (array([ 1.83685875e+00, -7.01609791e-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: [1.72077218 1.72088146] Fitting Results: (array([ 1.72103158, -0.03242486]), 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: [2.53892251 2.53594162] Fitting Results: (array([2.531847 , 0.8844391]), 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: [1.83685875 1.83685875] Fitting Results: (array([1.83685875e+00, 8.75405237e-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: [1.72088146 1.72096432] Fitting Results: (array([ 1.72110525, -0.04833746]), 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: [2.53594162 2.53280929] Fitting Results: (array([2.52748185, 1.82731091]), 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: [1.83685875 1.83685875 1.83685875] Fitting Results: (array([ 1.83685875e+00, -2.43858949e-09]), array([2.06765559e-22]), 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: [1.72077218 1.72088146 1.72096432] Fitting Results: (array([ 1.7210646 , -0.03704371]), array([2.1050332e-10]), 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: [2.53892251 2.53594162 2.53280929] Fitting Results: (array([2.52989011, 1.15812084]), array([7.39063995e-07]), 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: [1.83685875 1.83685875 1.83685875] Fitting Results: (array([ 1.83685875e+00, 9.33370169e-08, -4.08292739e-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: [1.72077218 1.72088146 1.72096432] Fitting Results: (array([ 1.72118248, -0.13368112, 0.41196662]), 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: [2.53892251 2.53594162 2.53280929] Fitting Results: (array([ 2.52290549, 6.88419321, -24.41032597]), 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: [1.83685875 1.83685875 1.83685875] Fitting Results: (array([ 1.83685875e+00, 4.73387095e-08, -9.57142862e-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: [1.72077218 1.72088146 1.72096432] Fitting Results: (array([ 1.72116129, -0.08726891, 0.96575539]), 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: [2.53892251 2.53594162 2.53280929] Fitting Results: (array([ 2.52416123, 4.13412305, -57.22406267]), 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: [1.83685875 1.83685875 1.83685875] Fitting Results: (array([ 1.83685875e+00, 3.21569407e-08, -3.10168985e-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: [1.72077218 1.72088146 1.72096432] Fitting Results: (array([ 1.72114749, -0.07195054, 3.12959935]), 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: [2.53892251 2.53594162 2.53280929] Fitting Results: (array([ 2.5249789 , 3.22646075, -185.43866452]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.8368587486749803, 1.8368587486019698], [1.83685874864225], [1.836858748525423], [1.8368587485464267], [1.8368587485601038]] Formation Energy Fits By Size: [[1.721031576745154, 1.7211052461825065], [1.721064602575035], [1.721182480270053], [1.7211612874811761], [1.721147487832365]] Relaxation Volume Fits By Size: [[2.531846998260286, 2.5274818509904184], [2.529890113338686], [2.5229054869171708], [2.5241612267168874], [2.5249788995742106]] [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" 1.8368587486019698 "source-unit" "eV" "source-std-uncert-value" 3.7238278317682086e-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" 2.855312779545784 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312779545784 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312779545784 "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" 4.012982306233354 "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" 2.855312779545784 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855312779545784 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855312779545784 "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" 1.7211052461825065 "source-unit" "eV" "source-std-uncert-value" 7.73238072838172e-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" 2.855312779545784 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312779545784 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312779545784 "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" 4.012982306233354 "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" 2.855312779545784 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855312779545784 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855312779545784 "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" 2.5274818509904184 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006343539818450182 } "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" 2.855312779545784 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312779545784 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312779545784 "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" ] } } ]