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: Mo bcc model_Mo_PF_cubicsplines__MO_424746498193_001 [3.14719996601] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.73599983 0. 0. ] [ 0. 15.73599983 0. ] [ 0. 0. 15.73599983]] Unrelaxed Cell Vector: [15.73599983005, 0.0, 15.73599983005, 0.0, 0.0, 15.73599983005] Unrelaxed Cell Energy: -1705.00001988 Energy of Unrelaxed Cell With Vacancy: -1705.00001988 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:46 -1695.095221 0.4277 FIRE: 1 21:59:46 -1695.118829 0.3841 FIRE: 2 21:59:46 -1695.157023 0.2909 FIRE: 3 21:59:46 -1695.193550 0.1803 FIRE: 4 21:59:46 -1695.211893 0.0931 FIRE: 5 21:59:46 -1695.210215 0.1300 FIRE: 6 21:59:46 -1695.210886 0.1247 FIRE: 7 21:59:46 -1695.212104 0.1143 FIRE: 8 21:59:46 -1695.213648 0.0992 FIRE: 9 21:59:46 -1695.215241 0.0801 FIRE: 10 21:59:46 -1695.216614 0.0578 FIRE: 11 21:59:46 -1695.217561 0.0333 FIRE: 12 21:59:46 -1695.217997 0.0215 FIRE: 13 21:59:46 -1695.217984 0.0306 FIRE: 14 21:59:46 -1695.218001 0.0299 FIRE: 15 21:59:46 -1695.218033 0.0286 FIRE: 16 21:59:46 -1695.218079 0.0266 FIRE: 17 21:59:46 -1695.218134 0.0240 FIRE: 18 21:59:46 -1695.218195 0.0209 FIRE: 19 21:59:46 -1695.218257 0.0175 FIRE: 20 21:59:46 -1695.218315 0.0147 FIRE: 21 21:59:46 -1695.218371 0.0114 FIRE: 22 21:59:46 -1695.218417 0.0075 FIRE: 23 21:59:46 -1695.218443 0.0041 FIRE: 24 21:59:46 -1695.218444 0.0067 FIRE: 25 21:59:46 -1695.218444 0.0067 FIRE: 26 21:59:46 -1695.218445 0.0065 FIRE: 27 21:59:46 -1695.218446 0.0063 FIRE: 28 21:59:46 -1695.218447 0.0059 FIRE: 29 21:59:46 -1695.218448 0.0055 FIRE: 30 21:59:46 -1695.218450 0.0051 FIRE: 31 21:59:46 -1695.218451 0.0046 FIRE: 32 21:59:46 -1695.218453 0.0039 FIRE: 33 21:59:46 -1695.218455 0.0032 FIRE: 34 21:59:46 -1695.218457 0.0026 FIRE: 35 21:59:46 -1695.218458 0.0020 FIRE: 36 21:59:46 -1695.218460 0.0014 FIRE: 37 21:59:46 -1695.218460 0.0011 FIRE: 38 21:59:46 -1695.218461 0.0022 FIRE: 39 21:59:46 -1695.218461 0.0021 FIRE: 40 21:59:46 -1695.218461 0.0021 FIRE: 41 21:59:46 -1695.218461 0.0020 FIRE: 42 21:59:46 -1695.218461 0.0019 FIRE: 43 21:59:46 -1695.218461 0.0018 FIRE: 44 21:59:46 -1695.218461 0.0017 FIRE: 45 21:59:46 -1695.218461 0.0016 FIRE: 46 21:59:46 -1695.218461 0.0014 FIRE: 47 21:59:46 -1695.218461 0.0012 FIRE: 48 21:59:46 -1695.218462 0.0009 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.961027 Iterations: 273 Function evaluations: 528 Current VFE: 2.9610266262 Energy of Supercell: -1705.00001988 Unrelaxed Cell Volume: 3896.57488201 Current Relaxed Cell Volume: 3894.99974194 Current Relaxation Volume: 1.57514006979 Current Cell: [[ 1.57338790e+01 0.00000000e+00 0.00000000e+00] [-1.20549342e-06 1.57338791e+01 0.00000000e+00] [-3.23009718e-06 -5.99964687e-06 1.57338794e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:56 -1695.218993 0.0023 FIRE: 1 21:59:56 -1695.218994 0.0019 FIRE: 2 21:59:56 -1695.218994 0.0013 FIRE: 3 21:59:56 -1695.218995 0.0005 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.961025 Iterations: 147 Function evaluations: 327 Current VFE: 2.96102479148 Energy of Supercell: -1705.00001988 Unrelaxed Cell Volume: 3896.57488201 Current Relaxed Cell Volume: 3894.99612901 Current Relaxation Volume: 1.5787530001 Current Cell: [[ 1.57338743e+01 0.00000000e+00 0.00000000e+00] [-1.23319965e-06 1.57338746e+01 0.00000000e+00] [-3.20814022e-06 -6.00260409e-06 1.57338741e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:01 -1695.218995 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.961025 Iterations: 126 Function evaluations: 291 Step Time Energy fmax FIRE: 0 22:00:06 -1695.218995 0.0005 FIRE: 1 22:00:06 -1695.218995 0.0005 FIRE: 2 22:00:06 -1695.218995 0.0004 FIRE: 3 22:00:06 -1695.218995 0.0003 FIRE: 4 22:00:06 -1695.218995 0.0002 FIRE: 5 22:00:06 -1695.218995 0.0001 FIRE: 6 22:00:06 -1695.218995 0.0001 FIRE: 7 22:00:06 -1695.218995 0.0001 FIRE: 8 22:00:06 -1695.218995 0.0001 FIRE: 9 22:00:06 -1695.218995 0.0001 FIRE: 10 22:00:06 -1695.218995 0.0000 FIRE: 11 22:00:06 -1695.218995 0.0000 FIRE: 12 22:00:06 -1695.218995 0.0000 FIRE: 13 22:00:06 -1695.218995 0.0000 FIRE: 14 22:00:06 -1695.218995 0.0000 FIRE: 15 22:00:06 -1695.218995 0.0000 FIRE: 16 22:00:06 -1695.218995 0.0000 FIRE: 17 22:00:06 -1695.218995 0.0000 FIRE: 18 22:00:06 -1695.218995 0.0000 FIRE: 19 22:00:06 -1695.218995 0.0000 Optimization terminated successfully. Current function value: 2.961024 Iterations: 177 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.96102444507 Vacancy Formation Energy (unrelaxed): 3.0847988027 Unrelaxed Cell Volume: 3896.57488201 Relaxed Cell Volume: 3894.99612901 Relaxation Volume: 1.5787530001 Relaxed Cell Vector: [15.733872369603887, -1.2897927956650104e-06, 15.733873057986084, -3.2201670240001985e-06, -5.7426392714311285e-06, 15.733873419426972] Unrelaxed Cell Vector: [15.73599983005, 0.0, 15.73599983005, 0.0, 0.0, 15.73599983005] Relaxed Cell: [[ 1.57338724e+01 0.00000000e+00 0.00000000e+00] [-1.28979280e-06 1.57338731e+01 0.00000000e+00] [-3.22016702e-06 -5.74263927e-06 1.57338734e+01]] Unrelaxed Cell: [[15.73599983 0. 0. ] [ 0. 15.73599983 0. ] [ 0. 0. 15.73599983]] Supercell Size: 6 Unrelaxed Cell: [[18.8831998 0. 0. ] [ 0. 18.8831998 0. ] [ 0. 0. 18.8831998]] Unrelaxed Cell Vector: [18.88319979606, 0.0, 18.88319979606, 0.0, 0.0, 18.88319979606] Unrelaxed Cell Energy: -2946.24003436 Energy of Unrelaxed Cell With Vacancy: -2946.24003436 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:13 -2936.335235 0.4277 FIRE: 1 22:00:13 -2936.358843 0.3841 FIRE: 2 22:00:13 -2936.397039 0.2909 FIRE: 3 22:00:13 -2936.433580 0.1804 FIRE: 4 22:00:13 -2936.452023 0.0999 FIRE: 5 22:00:13 -2936.450752 0.1302 FIRE: 6 22:00:13 -2936.451464 0.1248 FIRE: 7 22:00:13 -2936.452757 0.1143 FIRE: 8 22:00:13 -2936.454397 0.0992 FIRE: 9 22:00:13 -2936.456094 0.0799 FIRE: 10 22:00:13 -2936.457558 0.0575 FIRE: 11 22:00:13 -2936.458569 0.0328 FIRE: 12 22:00:14 -2936.459031 0.0184 FIRE: 13 22:00:14 -2936.459011 0.0277 FIRE: 14 22:00:14 -2936.459029 0.0271 FIRE: 15 22:00:14 -2936.459065 0.0260 FIRE: 16 22:00:14 -2936.459115 0.0243 FIRE: 17 22:00:14 -2936.459176 0.0221 FIRE: 18 22:00:14 -2936.459245 0.0195 FIRE: 19 22:00:14 -2936.459315 0.0164 FIRE: 20 22:00:14 -2936.459383 0.0136 FIRE: 21 22:00:14 -2936.459449 0.0102 FIRE: 22 22:00:14 -2936.459506 0.0063 FIRE: 23 22:00:14 -2936.459544 0.0029 FIRE: 24 22:00:14 -2936.459555 0.0056 FIRE: 25 22:00:14 -2936.459556 0.0056 FIRE: 26 22:00:14 -2936.459556 0.0055 FIRE: 27 22:00:14 -2936.459557 0.0053 FIRE: 28 22:00:14 -2936.459559 0.0051 FIRE: 29 22:00:14 -2936.459560 0.0048 FIRE: 30 22:00:14 -2936.459562 0.0045 FIRE: 31 22:00:14 -2936.459564 0.0042 FIRE: 32 22:00:14 -2936.459567 0.0038 FIRE: 33 22:00:14 -2936.459570 0.0033 FIRE: 34 22:00:14 -2936.459573 0.0027 FIRE: 35 22:00:14 -2936.459576 0.0020 FIRE: 36 22:00:14 -2936.459580 0.0015 FIRE: 37 22:00:14 -2936.459583 0.0013 FIRE: 38 22:00:14 -2936.459587 0.0014 FIRE: 39 22:00:14 -2936.459590 0.0015 FIRE: 40 22:00:14 -2936.459593 0.0016 FIRE: 41 22:00:14 -2936.459595 0.0018 FIRE: 42 22:00:14 -2936.459597 0.0017 FIRE: 43 22:00:14 -2936.459598 0.0011 FIRE: 44 22:00:14 -2936.459598 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.960123 Iterations: 271 Function evaluations: 530 Current VFE: 2.96012348709 Energy of Supercell: -2946.24003436 Unrelaxed Cell Volume: 6733.28139611 Current Relaxed Cell Volume: 6731.68945453 Current Relaxation Volume: 1.59194157643 Current Cell: [[1.88817115e+01 0.00000000e+00 0.00000000e+00] [4.19750359e-05 1.88817122e+01 0.00000000e+00] [7.06882985e-05 4.32900736e-05 1.88817108e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:27 -2936.459911 0.0016 FIRE: 1 22:00:27 -2936.459911 0.0013 FIRE: 2 22:00:27 -2936.459912 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.960122 Iterations: 273 Function evaluations: 515 Current VFE: 2.9601221358 Energy of Supercell: -2946.24003436 Unrelaxed Cell Volume: 6733.28139611 Current Relaxed Cell Volume: 6731.68767257 Current Relaxation Volume: 1.59372353897 Current Cell: [[ 1.88817095e+01 0.00000000e+00 0.00000000e+00] [ 6.53215280e-07 1.88817099e+01 0.00000000e+00] [-3.40947351e-07 -5.36790143e-07 1.88817101e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:39 -2936.459912 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.960122 Iterations: 107 Function evaluations: 270 Step Time Energy fmax FIRE: 0 22:00:45 -2936.459912 0.0008 FIRE: 1 22:00:45 -2936.459912 0.0007 FIRE: 2 22:00:45 -2936.459913 0.0004 FIRE: 3 22:00:45 -2936.459913 0.0002 FIRE: 4 22:00:45 -2936.459913 0.0002 FIRE: 5 22:00:45 -2936.459913 0.0003 FIRE: 6 22:00:45 -2936.459913 0.0003 FIRE: 7 22:00:45 -2936.459913 0.0003 FIRE: 8 22:00:45 -2936.459913 0.0002 FIRE: 9 22:00:45 -2936.459913 0.0002 FIRE: 10 22:00:45 -2936.459913 0.0001 FIRE: 11 22:00:45 -2936.459913 0.0001 FIRE: 12 22:00:45 -2936.459913 0.0001 FIRE: 13 22:00:45 -2936.459913 0.0001 FIRE: 14 22:00:45 -2936.459913 0.0001 FIRE: 15 22:00:45 -2936.459913 0.0001 FIRE: 16 22:00:45 -2936.459913 0.0001 FIRE: 17 22:00:45 -2936.459913 0.0001 FIRE: 18 22:00:45 -2936.459913 0.0001 FIRE: 19 22:00:45 -2936.459913 0.0001 Optimization terminated successfully. Current function value: 2.960121 Iterations: 192 Function evaluations: 443 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.96012093628 Vacancy Formation Energy (unrelaxed): 3.0847988027 Unrelaxed Cell Volume: 6733.28139611 Relaxed Cell Volume: 6731.68767257 Relaxation Volume: 1.59372353897 Relaxed Cell Vector: [18.8817078429039, 6.380260344111801e-07, 18.881708427611702, -3.5311306415913956e-07, -5.462916874288229e-07, 18.881708447337154] Unrelaxed Cell Vector: [18.88319979606, 0.0, 18.88319979606, 0.0, 0.0, 18.88319979606] Relaxed Cell: [[ 1.88817078e+01 0.00000000e+00 0.00000000e+00] [ 6.38026034e-07 1.88817084e+01 0.00000000e+00] [-3.53113064e-07 -5.46291687e-07 1.88817084e+01]] Unrelaxed Cell: [[18.8831998 0. 0. ] [ 0. 18.8831998 0. ] [ 0. 0. 18.8831998]] Supercell Size: 7 Unrelaxed Cell: [[22.03039976 0. 0. ] [ 0. 22.03039976 0. ] [ 0. 0. 22.03039976]] Unrelaxed Cell Vector: [22.03039976207, 0.0, 22.03039976207, 0.0, 0.0, 22.03039976207] Unrelaxed Cell Energy: -4678.52005456 Energy of Unrelaxed Cell With Vacancy: -4678.52005456 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:57 -4668.615256 0.4277 FIRE: 1 22:00:57 -4668.638863 0.3841 FIRE: 2 22:00:57 -4668.677059 0.2909 FIRE: 3 22:00:57 -4668.713601 0.1804 FIRE: 4 22:00:57 -4668.732048 0.1000 FIRE: 5 22:00:57 -4668.730806 0.1302 FIRE: 6 22:00:57 -4668.731524 0.1248 FIRE: 7 22:00:57 -4668.732829 0.1144 FIRE: 8 22:00:57 -4668.734488 0.0992 FIRE: 9 22:00:57 -4668.736209 0.0799 FIRE: 10 22:00:57 -4668.737704 0.0575 FIRE: 11 22:00:57 -4668.738748 0.0328 FIRE: 12 22:00:57 -4668.739245 0.0185 FIRE: 13 22:00:58 -4668.739256 0.0253 FIRE: 14 22:00:58 -4668.739274 0.0249 FIRE: 15 22:00:58 -4668.739310 0.0239 FIRE: 16 22:00:58 -4668.739361 0.0226 FIRE: 17 22:00:58 -4668.739422 0.0208 FIRE: 18 22:00:58 -4668.739491 0.0187 FIRE: 19 22:00:58 -4668.739563 0.0162 FIRE: 20 22:00:58 -4668.739632 0.0134 FIRE: 21 22:00:58 -4668.739701 0.0101 FIRE: 22 22:00:58 -4668.739761 0.0061 FIRE: 23 22:00:58 -4668.739805 0.0032 FIRE: 24 22:00:58 -4668.739825 0.0061 FIRE: 25 22:00:58 -4668.739822 0.0098 FIRE: 26 22:00:58 -4668.739823 0.0097 FIRE: 27 22:00:58 -4668.739825 0.0095 FIRE: 28 22:00:58 -4668.739828 0.0091 FIRE: 29 22:00:58 -4668.739832 0.0087 FIRE: 30 22:00:58 -4668.739837 0.0081 FIRE: 31 22:00:58 -4668.739842 0.0075 FIRE: 32 22:00:58 -4668.739848 0.0067 FIRE: 33 22:00:58 -4668.739854 0.0059 FIRE: 34 22:00:58 -4668.739861 0.0048 FIRE: 35 22:00:58 -4668.739868 0.0036 FIRE: 36 22:00:58 -4668.739874 0.0024 FIRE: 37 22:00:58 -4668.739880 0.0017 FIRE: 38 22:00:58 -4668.739885 0.0019 FIRE: 39 22:00:58 -4668.739889 0.0021 FIRE: 40 22:00:58 -4668.739893 0.0030 FIRE: 41 22:00:58 -4668.739897 0.0035 FIRE: 42 22:00:58 -4668.739903 0.0033 FIRE: 43 22:00:58 -4668.739909 0.0026 FIRE: 44 22:00:58 -4668.739914 0.0020 FIRE: 45 22:00:58 -4668.739915 0.0012 FIRE: 46 22:00:58 -4668.739915 0.0012 FIRE: 47 22:00:58 -4668.739915 0.0011 FIRE: 48 22:00:58 -4668.739915 0.0010 FIRE: 49 22:00:59 -4668.739916 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.959941 Iterations: 402 Function evaluations: 734 Current VFE: 2.95994071322 Energy of Supercell: -4678.52005456 Unrelaxed Cell Volume: 10692.2014762 Current Relaxed Cell Volume: 10690.6009343 Current Relaxation Volume: 1.6005419607 Current Cell: [[ 2.20292994e+01 0.00000000e+00 0.00000000e+00] [-1.01740731e-06 2.20293002e+01 0.00000000e+00] [ 6.59166364e-07 8.26017710e-07 2.20293017e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:01:26 -4668.740114 0.0012 FIRE: 1 22:01:26 -4668.740114 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.959940 Iterations: 132 Function evaluations: 302 Current VFE: 2.95994028638 Energy of Supercell: -4678.52005456 Unrelaxed Cell Volume: 10692.2014762 Current Relaxed Cell Volume: 10690.6002645 Current Relaxation Volume: 1.60121173394 Current Cell: [[ 2.20293002e+01 0.00000000e+00 0.00000000e+00] [-9.96548268e-07 2.20292999e+01 0.00000000e+00] [ 6.78850987e-07 8.46556060e-07 2.20292998e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:01:35 -4668.740114 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.959940 Iterations: 107 Function evaluations: 274 Step Time Energy fmax FIRE: 0 22:01:45 -4668.740114 0.0010 FIRE: 1 22:01:45 -4668.740114 0.0008 FIRE: 2 22:01:45 -4668.740115 0.0005 FIRE: 3 22:01:45 -4668.740115 0.0004 FIRE: 4 22:01:45 -4668.740115 0.0006 FIRE: 5 22:01:45 -4668.740116 0.0006 FIRE: 6 22:01:45 -4668.740116 0.0005 FIRE: 7 22:01:45 -4668.740116 0.0005 FIRE: 8 22:01:45 -4668.740116 0.0005 FIRE: 9 22:01:45 -4668.740116 0.0004 FIRE: 10 22:01:45 -4668.740116 0.0003 FIRE: 11 22:01:45 -4668.740116 0.0002 FIRE: 12 22:01:45 -4668.740116 0.0001 FIRE: 13 22:01:45 -4668.740116 0.0001 FIRE: 14 22:01:45 -4668.740116 0.0002 FIRE: 15 22:01:45 -4668.740116 0.0002 FIRE: 16 22:01:45 -4668.740116 0.0001 FIRE: 17 22:01:45 -4668.740116 0.0001 FIRE: 18 22:01:45 -4668.740116 0.0001 FIRE: 19 22:01:45 -4668.740116 0.0001 Optimization terminated successfully. Current function value: 2.959939 Iterations: 194 Function evaluations: 452 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.95993866997 Vacancy Formation Energy (unrelaxed): 3.0847988027 Unrelaxed Cell Volume: 10692.2014762 Relaxed Cell Volume: 10690.6002645 Relaxation Volume: 1.60121173394 Relaxed Cell Vector: [22.029298521716754, -1.0034121761731923e-06, 22.029297951350355, 6.874169867791646e-07, 8.690355343486546e-07, 22.029298246275513] Unrelaxed Cell Vector: [22.03039976207, 0.0, 22.03039976207, 0.0, 0.0, 22.03039976207] Relaxed Cell: [[ 2.20292985e+01 0.00000000e+00 0.00000000e+00] [-1.00341218e-06 2.20292980e+01 0.00000000e+00] [ 6.87416987e-07 8.69035534e-07 2.20292982e+01]] Unrelaxed Cell: [[22.03039976 0. 0. ] [ 0. 22.03039976 0. ] [ 0. 0. 22.03039976]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.084798802699197, 3.084798802700334, 3.0847988027026076] Formation Energy By Size: [2.961024445066414, 2.960120936275416, 2.959938669965595] Relaxation Volume By Size: [1.5787530001011874, 1.5937235389737907, 1.6012117339414544] [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: [3.0847988 3.0847988] Fitting Results: (array([ 3.08479880e+00, -3.37276564e-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: [2.96102445 2.96012094] Fitting Results: (array([2.95887985, 0.26807404]), 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: [1.578753 1.59372354] Fitting Results: (array([ 1.61428747, -4.44180824]), 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: [3.0847988 3.0847988] Fitting Results: (array([ 3.08479880e+00, -1.32665468e-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: [2.96012094 2.95993867] Fitting Results: (array([2.95962867, 0.10632871]), 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: [1.59372354 1.60121173] Fitting Results: (array([ 1.61394756, -4.36838889]), 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: [3.0847988 3.0847988 3.0847988] Fitting Results: (array([ 3.08479880e+00, -6.24574323e-10]), array([8.12977785e-25]), 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: [2.96102445 2.96012094 2.95993867] Fitting Results: (array([2.95921555, 0.22112519]), array([2.17490463e-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: [1.578753 1.59372354 1.60121173] Fitting Results: (array([ 1.61413509, -4.42049724]), array([4.48123585e-09]), 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: [3.0847988 3.0847988 3.0847988] Fitting Results: (array([ 3.08479880e+00, -6.63015700e-09, 2.56018822e-08]), 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: [2.96102445 2.96012094 2.95993867] Fitting Results: (array([ 2.96041373, -0.7611562 , 4.18747922]), 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: [1.578753 1.59372354 1.60121173] Fitting Results: (array([ 1.61359121, -3.97462061, -1.90077826]), 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: [3.0847988 3.0847988 3.0847988] Fitting Results: (array([ 3.08479880e+00, -3.74584597e-09, 6.00173760e-08]), 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: [2.96102445 2.96012094 2.95993867] Fitting Results: (array([ 2.96019831, -0.28939431, 9.81652494]), 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: [1.578753 1.59372354 1.60121173] Fitting Results: (array([ 1.61368899, -4.18876251, -4.45591159]), 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: [3.0847988 3.0847988 3.0847988] Fitting Results: (array([ 3.08479880e+00, -2.79387738e-09, 1.94490596e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.96102445 2.96012094 2.95993867] Fitting Results: (array([ 2.96005804, -0.13368901, 31.81115058]), 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: [1.578753 1.59372354 1.60121173] Fitting Results: (array([ 1.61375266, -4.25944017, -14.43969995]), 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([3.0847988027018958, 3.0847988027064748]) list([3.0847988027039497]) list([3.084798802711273]) list([3.084798802709957]) list([3.0847988027091002])] Formation Energy Fits By Size: [list([2.9588798527712985, 2.9596286737221207]) list([2.95921554738526]) list([2.9604137279447547]) list([2.960198311553812]) list([2.960058043533371])] Relaxation Volume Fits By Size: [list([1.6142874659965976, 1.6139475616029937]) list([1.6141350876823033]) list([1.6135912102226007]) list([1.6136889919121429]) list([1.6137526622947338])] [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" 3.0847988027064748 "source-unit" "eV" "source-std-uncert-value" 1.616414920142989e-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" 3.14719996601 "source-unit" "angstrom" } "host-b" { "source-value" 3.14719996601 "source-unit" "angstrom" } "host-c" { "source-value" 3.14719996601 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.820000079529306 "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" 3.14719996601 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.14719996601 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.14719996601 "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" [ "Mo" ] } } { "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" 2.9596286737221207 "source-unit" "eV" "source-std-uncert-value" 0.0007850558867193005 } "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" 3.14719996601 "source-unit" "angstrom" } "host-b" { "source-value" 3.14719996601 "source-unit" "angstrom" } "host-c" { "source-value" 3.14719996601 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.820000079529306 "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" 3.14719996601 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.14719996601 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.14719996601 "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" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.6139475616029937 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0025665068362727317 } "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" 3.14719996601 "source-unit" "angstrom" } "host-b" { "source-value" 3.14719996601 "source-unit" "angstrom" } "host-c" { "source-value" 3.14719996601 "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" [ "Mo" ] } } ] Using Mo potential atomic number is: 42.000000000000000