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: Cr bcc Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Cr__MO_859700307573_001 [2.87554356456] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.37771782 0. 0. ] [ 0. 14.37771782 0. ] [ 0. 0. 14.37771782]] Unrelaxed Cell Vector: [14.377717822800001, 0.0, 14.377717822800001, 0.0, 0.0, 14.377717822800001] Unrelaxed Cell Energy: -968.608483593 Energy of Unrelaxed Cell With Vacancy: -968.608483593 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:54:26 -960.859616 1.0792 FIRE: 1 21:54:26 -960.953371 0.9624 FIRE: 2 21:54:26 -961.103577 0.7577 FIRE: 3 21:54:26 -961.265573 0.5133 FIRE: 4 21:54:26 -961.415854 0.3964 FIRE: 5 21:54:26 -961.550222 0.3549 FIRE: 6 21:54:26 -961.663775 0.2849 FIRE: 7 21:54:26 -961.747094 0.1848 FIRE: 8 21:54:26 -961.802698 0.1873 FIRE: 9 21:54:26 -961.831537 0.2664 FIRE: 10 21:54:26 -961.838448 0.2506 FIRE: 11 21:54:26 -961.851199 0.2203 FIRE: 12 21:54:26 -961.867871 0.1782 FIRE: 13 21:54:26 -961.886097 0.1355 FIRE: 14 21:54:26 -961.903535 0.1168 FIRE: 15 21:54:26 -961.918314 0.0918 FIRE: 16 21:54:26 -961.929318 0.0628 FIRE: 17 21:54:26 -961.936746 0.0714 FIRE: 18 21:54:26 -961.939814 0.0703 FIRE: 19 21:54:26 -961.940017 0.0695 FIRE: 20 21:54:26 -961.940410 0.0677 FIRE: 21 21:54:26 -961.940970 0.0652 FIRE: 22 21:54:26 -961.941664 0.0619 FIRE: 23 21:54:26 -961.942455 0.0580 FIRE: 24 21:54:26 -961.943301 0.0536 FIRE: 25 21:54:26 -961.944164 0.0488 FIRE: 26 21:54:26 -961.945098 0.0433 FIRE: 27 21:54:26 -961.946066 0.0415 FIRE: 28 21:54:26 -961.947030 0.0391 FIRE: 29 21:54:26 -961.947959 0.0345 FIRE: 30 21:54:26 -961.948845 0.0275 FIRE: 31 21:54:26 -961.949698 0.0192 FIRE: 32 21:54:26 -961.950531 0.0213 FIRE: 33 21:54:26 -961.951344 0.0239 FIRE: 34 21:54:26 -961.952109 0.0231 FIRE: 35 21:54:26 -961.952772 0.0206 FIRE: 36 21:54:26 -961.953208 0.0172 FIRE: 37 21:54:26 -961.953189 0.0085 FIRE: 38 21:54:26 -961.953204 0.0081 FIRE: 39 21:54:26 -961.953231 0.0074 FIRE: 40 21:54:26 -961.953266 0.0064 FIRE: 41 21:54:26 -961.953305 0.0062 FIRE: 42 21:54:26 -961.953341 0.0061 FIRE: 43 21:54:26 -961.953373 0.0058 FIRE: 44 21:54:26 -961.953398 0.0054 FIRE: 45 21:54:26 -961.953420 0.0048 FIRE: 46 21:54:26 -961.953439 0.0046 FIRE: 47 21:54:26 -961.953457 0.0049 FIRE: 48 21:54:26 -961.953475 0.0047 FIRE: 49 21:54:26 -961.953492 0.0038 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.776284 Iterations: 282 Function evaluations: 543 Current VFE: 2.77628434085 Energy of Supercell: -968.608483593 Unrelaxed Cell Volume: 2972.14414075 Current Relaxed Cell Volume: 2967.60994805 Current Relaxation Volume: 4.53419269374 Current Cell: [[1.43704052e+01 0.00000000e+00 0.00000000e+00] [3.98024148e-05 1.43704002e+01 0.00000000e+00] [5.56346418e-05 7.86241405e-05 1.43704028e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:54:35 -961.957765 0.0025 FIRE: 1 21:54:35 -961.957770 0.0022 FIRE: 2 21:54:35 -961.957777 0.0018 FIRE: 3 21:54:35 -961.957783 0.0014 FIRE: 4 21:54:35 -961.957786 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.776264 Iterations: 303 Function evaluations: 564 Current VFE: 2.77626400166 Energy of Supercell: -968.608483593 Unrelaxed Cell Volume: 2972.14414075 Current Relaxed Cell Volume: 2967.60781997 Current Relaxation Volume: 4.53632077351 Current Cell: [[1.43703996e+01 0.00000000e+00 0.00000000e+00] [9.83257832e-08 1.43704004e+01 0.00000000e+00] [2.56717925e-07 1.11566516e-06 1.43703979e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:54:44 -961.957786 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.776264 Iterations: 115 Function evaluations: 286 Step Time Energy fmax FIRE: 0 21:54:51 -961.957786 0.0009 FIRE: 1 21:54:51 -961.957786 0.0008 FIRE: 2 21:54:51 -961.957787 0.0006 FIRE: 3 21:54:51 -961.957787 0.0006 FIRE: 4 21:54:51 -961.957788 0.0006 FIRE: 5 21:54:51 -961.957788 0.0005 FIRE: 6 21:54:51 -961.957788 0.0003 FIRE: 7 21:54:51 -961.957788 0.0004 FIRE: 8 21:54:51 -961.957788 0.0004 FIRE: 9 21:54:51 -961.957788 0.0004 FIRE: 10 21:54:51 -961.957788 0.0004 FIRE: 11 21:54:51 -961.957789 0.0003 FIRE: 12 21:54:51 -961.957789 0.0002 FIRE: 13 21:54:51 -961.957789 0.0001 FIRE: 14 21:54:52 -961.957789 0.0001 FIRE: 15 21:54:52 -961.957789 0.0001 FIRE: 16 21:54:52 -961.957789 0.0001 FIRE: 17 21:54:52 -961.957789 0.0001 FIRE: 18 21:54:52 -961.957789 0.0001 FIRE: 19 21:54:52 -961.957789 0.0001 Optimization terminated successfully. Current function value: 2.776261 Iterations: 194 Function evaluations: 450 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.77626098506 Vacancy Formation Energy (unrelaxed): 3.87443393437 Unrelaxed Cell Volume: 2972.14414075 Relaxed Cell Volume: 2967.60781997 Relaxation Volume: 4.53632077351 Relaxed Cell Vector: [14.370402650868487, 9.71510150781017e-08, 14.370397701676458, 2.6568999295224547e-07, 1.171086554641271e-06, 14.370399477040277] Unrelaxed Cell Vector: [14.377717822800001, 0.0, 14.377717822800001, 0.0, 0.0, 14.377717822800001] Relaxed Cell: [[1.43704027e+01 0.00000000e+00 0.00000000e+00] [9.71510151e-08 1.43703977e+01 0.00000000e+00] [2.65689993e-07 1.17108655e-06 1.43703995e+01]] Unrelaxed Cell: [[14.37771782 0. 0. ] [ 0. 14.37771782 0. ] [ 0. 0. 14.37771782]] Supercell Size: 6 Unrelaxed Cell: [[17.25326139 0. 0. ] [ 0. 17.25326139 0. ] [ 0. 0. 17.25326139]] Unrelaxed Cell Vector: [17.25326138736, 0.0, 17.25326138736, 0.0, 0.0, 17.25326138736] Unrelaxed Cell Energy: -1673.75545965 Energy of Unrelaxed Cell With Vacancy: -1673.75545965 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:12 -1666.006592 1.0792 FIRE: 1 21:55:12 -1666.100347 0.9624 FIRE: 2 21:55:12 -1666.250553 0.7577 FIRE: 3 21:55:12 -1666.412552 0.5133 FIRE: 4 21:55:12 -1666.562846 0.3963 FIRE: 5 21:55:12 -1666.697242 0.3550 FIRE: 6 21:55:12 -1666.810839 0.2851 FIRE: 7 21:55:12 -1666.894210 0.1854 FIRE: 8 21:55:12 -1666.949905 0.1872 FIRE: 9 21:55:12 -1666.978858 0.2664 FIRE: 10 21:55:13 -1666.985792 0.2507 FIRE: 11 21:55:13 -1666.998630 0.2205 FIRE: 12 21:55:13 -1667.015543 0.1785 FIRE: 13 21:55:13 -1667.034303 0.1353 FIRE: 14 21:55:13 -1667.052762 0.1168 FIRE: 15 21:55:13 -1667.069285 0.0921 FIRE: 16 21:55:13 -1667.082973 0.0622 FIRE: 17 21:55:13 -1667.094581 0.0714 FIRE: 18 21:55:13 -1667.103484 0.0723 FIRE: 19 21:55:13 -1667.109455 0.0882 FIRE: 20 21:55:13 -1667.112985 0.1358 FIRE: 21 21:55:13 -1667.115616 0.1624 FIRE: 22 21:55:13 -1667.119251 0.1566 FIRE: 23 21:55:13 -1667.124419 0.1142 FIRE: 24 21:55:13 -1667.129323 0.0447 FIRE: 25 21:55:13 -1667.131591 0.0480 FIRE: 26 21:55:13 -1667.132403 0.0440 FIRE: 27 21:55:13 -1667.133840 0.0366 FIRE: 28 21:55:13 -1667.135592 0.0319 FIRE: 29 21:55:13 -1667.137329 0.0260 FIRE: 30 21:55:13 -1667.138805 0.0201 FIRE: 31 21:55:13 -1667.139910 0.0281 FIRE: 32 21:55:13 -1667.140647 0.0302 FIRE: 33 21:55:13 -1667.141086 0.0250 FIRE: 34 21:55:13 -1667.141173 0.0153 FIRE: 35 21:55:13 -1667.141203 0.0150 FIRE: 36 21:55:13 -1667.141260 0.0145 FIRE: 37 21:55:13 -1667.141341 0.0138 FIRE: 38 21:55:13 -1667.141437 0.0129 FIRE: 39 21:55:13 -1667.141543 0.0119 FIRE: 40 21:55:13 -1667.141650 0.0107 FIRE: 41 21:55:14 -1667.141751 0.0094 FIRE: 42 21:55:14 -1667.141849 0.0079 FIRE: 43 21:55:14 -1667.141933 0.0064 FIRE: 44 21:55:14 -1667.141996 0.0086 FIRE: 45 21:55:14 -1667.142037 0.0107 FIRE: 46 21:55:14 -1667.142063 0.0118 FIRE: 47 21:55:14 -1667.142089 0.0114 FIRE: 48 21:55:14 -1667.142130 0.0094 FIRE: 49 21:55:14 -1667.142192 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: 2.736175 Iterations: 475 Function evaluations: 839 Current VFE: 2.7361749163 Energy of Supercell: -1673.75545965 Unrelaxed Cell Volume: 5135.86507521 Current Relaxed Cell Volume: 5131.22848931 Current Relaxation Volume: 4.63658590161 Current Cell: [[ 1.72480659e+01 0.00000000e+00 0.00000000e+00] [-6.63928603e-07 1.72480693e+01 0.00000000e+00] [ 1.96663994e-07 -6.98913030e-07 1.72480683e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:56:22 -1667.144851 0.0055 FIRE: 1 21:56:22 -1667.144867 0.0050 FIRE: 2 21:56:22 -1667.144892 0.0040 FIRE: 3 21:56:22 -1667.144919 0.0026 FIRE: 4 21:56:22 -1667.144938 0.0018 FIRE: 5 21:56:22 -1667.144945 0.0017 FIRE: 6 21:56:22 -1667.144944 0.0019 FIRE: 7 21:56:22 -1667.144944 0.0019 FIRE: 8 21:56:22 -1667.144945 0.0018 FIRE: 9 21:56:22 -1667.144947 0.0016 FIRE: 10 21:56:22 -1667.144949 0.0014 FIRE: 11 21:56:22 -1667.144951 0.0012 FIRE: 12 21:56:22 -1667.144953 0.0011 FIRE: 13 21:56:22 -1667.144955 0.0011 FIRE: 14 21:56:22 -1667.144956 0.0011 FIRE: 15 21:56:22 -1667.144958 0.0011 FIRE: 16 21:56:22 -1667.144959 0.0009 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.736067 Iterations: 127 Function evaluations: 315 Current VFE: 2.73606707842 Energy of Supercell: -1673.75545965 Unrelaxed Cell Volume: 5135.86507521 Current Relaxed Cell Volume: 5131.22726852 Current Relaxation Volume: 4.63780669382 Current Cell: [[ 1.72480678e+01 0.00000000e+00 0.00000000e+00] [-6.72795731e-07 1.72480710e+01 0.00000000e+00] [ 1.92965257e-07 -7.19021587e-07 1.72480606e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:56:48 -1667.144959 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.736067 Iterations: 125 Function evaluations: 295 Step Time Energy fmax FIRE: 0 21:57:10 -1667.144959 0.0009 FIRE: 1 21:57:10 -1667.144959 0.0009 FIRE: 2 21:57:10 -1667.144960 0.0008 FIRE: 3 21:57:11 -1667.144960 0.0006 FIRE: 4 21:57:11 -1667.144961 0.0006 FIRE: 5 21:57:11 -1667.144962 0.0006 FIRE: 6 21:57:11 -1667.144963 0.0006 FIRE: 7 21:57:11 -1667.144963 0.0005 FIRE: 8 21:57:11 -1667.144964 0.0004 FIRE: 9 21:57:11 -1667.144965 0.0003 FIRE: 10 21:57:11 -1667.144965 0.0002 FIRE: 11 21:57:11 -1667.144965 0.0002 FIRE: 12 21:57:11 -1667.144965 0.0002 FIRE: 13 21:57:11 -1667.144965 0.0001 FIRE: 14 21:57:11 -1667.144965 0.0001 FIRE: 15 21:57:11 -1667.144965 0.0001 FIRE: 16 21:57:11 -1667.144965 0.0000 FIRE: 17 21:57:11 -1667.144965 0.0001 FIRE: 18 21:57:11 -1667.144965 0.0001 FIRE: 19 21:57:11 -1667.144965 0.0001 Optimization terminated successfully. Current function value: 2.736060 Iterations: 204 Function evaluations: 465 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.73606023263 Vacancy Formation Energy (unrelaxed): 3.87443393438 Unrelaxed Cell Volume: 5135.86507521 Relaxed Cell Volume: 5131.22726852 Relaxation Volume: 4.63780669382 Relaxed Cell Vector: [17.24806496379639, -6.618193543361852e-07, 17.248072546857927, 1.9542694957873271e-07, -7.372480633880396e-07, 17.24806727046532] Unrelaxed Cell Vector: [17.25326138736, 0.0, 17.25326138736, 0.0, 0.0, 17.25326138736] Relaxed Cell: [[ 1.72480650e+01 0.00000000e+00 0.00000000e+00] [-6.61819354e-07 1.72480725e+01 0.00000000e+00] [ 1.95426950e-07 -7.37248063e-07 1.72480673e+01]] Unrelaxed Cell: [[17.25326139 0. 0. ] [ 0. 17.25326139 0. ] [ 0. 0. 17.25326139]] Supercell Size: 7 Unrelaxed Cell: [[20.12880495 0. 0. ] [ 0. 20.12880495 0. ] [ 0. 0. 20.12880495]] Unrelaxed Cell Vector: [20.12880495192, 0.0, 20.12880495192, 0.0, 0.0, 20.12880495192] Unrelaxed Cell Energy: -2657.86167898 Energy of Unrelaxed Cell With Vacancy: -2657.86167898 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:50 -2650.112811 1.0792 FIRE: 1 21:57:50 -2650.206566 0.9624 FIRE: 2 21:57:50 -2650.356773 0.7577 FIRE: 3 21:57:50 -2650.518770 0.5133 FIRE: 4 21:57:50 -2650.669063 0.3963 FIRE: 5 21:57:50 -2650.803454 0.3550 FIRE: 6 21:57:50 -2650.917048 0.2851 FIRE: 7 21:57:50 -2651.000419 0.1854 FIRE: 8 21:57:50 -2651.056118 0.1873 FIRE: 9 21:57:50 -2651.085084 0.2665 FIRE: 10 21:57:50 -2651.092020 0.2508 FIRE: 11 21:57:50 -2651.104862 0.2206 FIRE: 12 21:57:50 -2651.121779 0.1785 FIRE: 13 21:57:51 -2651.140538 0.1353 FIRE: 14 21:57:51 -2651.158993 0.1167 FIRE: 15 21:57:51 -2651.175516 0.0921 FIRE: 16 21:57:51 -2651.189252 0.0623 FIRE: 17 21:57:51 -2651.201074 0.0715 FIRE: 18 21:57:51 -2651.210624 0.0726 FIRE: 19 21:57:51 -2651.218122 0.0875 FIRE: 20 21:57:51 -2651.224530 0.1354 FIRE: 21 21:57:51 -2651.231548 0.1633 FIRE: 22 21:57:51 -2651.240671 0.1591 FIRE: 23 21:57:51 -2651.251355 0.1165 FIRE: 24 21:57:51 -2651.260259 0.0444 FIRE: 25 21:57:51 -2651.264103 0.0473 FIRE: 26 21:57:51 -2651.264828 0.0436 FIRE: 27 21:57:51 -2651.266106 0.0366 FIRE: 28 21:57:52 -2651.267656 0.0272 FIRE: 29 21:57:52 -2651.269177 0.0166 FIRE: 30 21:57:52 -2651.270448 0.0209 FIRE: 31 21:57:52 -2651.271375 0.0308 FIRE: 32 21:57:52 -2651.271978 0.0352 FIRE: 33 21:57:52 -2651.272332 0.0327 FIRE: 34 21:57:52 -2651.272409 0.0227 FIRE: 35 21:57:52 -2651.272437 0.0222 FIRE: 36 21:57:52 -2651.272491 0.0211 FIRE: 37 21:57:52 -2651.272566 0.0194 FIRE: 38 21:57:52 -2651.272655 0.0173 FIRE: 39 21:57:52 -2651.272750 0.0148 FIRE: 40 21:57:52 -2651.272842 0.0119 FIRE: 41 21:57:52 -2651.272925 0.0087 FIRE: 42 21:57:52 -2651.272997 0.0051 FIRE: 43 21:57:53 -2651.273047 0.0041 FIRE: 44 21:57:53 -2651.273064 0.0032 FIRE: 45 21:57:53 -2651.273064 0.0032 FIRE: 46 21:57:53 -2651.273065 0.0031 FIRE: 47 21:57:53 -2651.273067 0.0031 FIRE: 48 21:57:53 -2651.273069 0.0030 FIRE: 49 21:57:53 -2651.273071 0.0029 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.712498 Iterations: 300 Function evaluations: 577 Current VFE: 2.71249839164 Energy of Supercell: -2657.86167898 Unrelaxed Cell Volume: 8155.56352221 Current Relaxed Cell Volume: 8150.86796141 Current Relaxation Volume: 4.6955607957 Current Cell: [[ 2.01249381e+01 0.00000000e+00 0.00000000e+00] [ 7.68616955e-07 2.01249391e+01 0.00000000e+00] [-1.62393802e-06 4.17084685e-06 2.01249462e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:07 -2651.274747 0.0028 FIRE: 1 21:59:07 -2651.274751 0.0027 FIRE: 2 21:59:07 -2651.274759 0.0024 FIRE: 3 21:59:07 -2651.274768 0.0020 FIRE: 4 21:59:07 -2651.274777 0.0017 FIRE: 5 21:59:07 -2651.274787 0.0015 FIRE: 6 21:59:07 -2651.274796 0.0015 FIRE: 7 21:59:07 -2651.274805 0.0012 FIRE: 8 21:59:07 -2651.274814 0.0009 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.712431 Iterations: 139 Function evaluations: 316 Current VFE: 2.71243075031 Energy of Supercell: -2657.86167898 Unrelaxed Cell Volume: 8155.56352221 Current Relaxed Cell Volume: 8150.86838738 Current Relaxation Volume: 4.69513483079 Current Cell: [[ 2.01249437e+01 0.00000000e+00 0.00000000e+00] [ 8.01140711e-07 2.01249402e+01 0.00000000e+00] [-1.60986719e-06 4.07149780e-06 2.01249406e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:48 -2651.274814 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.712431 Iterations: 130 Function evaluations: 312 Step Time Energy fmax FIRE: 0 22:00:28 -2651.274814 0.0009 FIRE: 1 22:00:28 -2651.274815 0.0008 FIRE: 2 22:00:28 -2651.274816 0.0007 FIRE: 3 22:00:28 -2651.274818 0.0007 FIRE: 4 22:00:29 -2651.274819 0.0007 FIRE: 5 22:00:29 -2651.274821 0.0007 FIRE: 6 22:00:29 -2651.274823 0.0007 FIRE: 7 22:00:29 -2651.274825 0.0006 FIRE: 8 22:00:29 -2651.274827 0.0006 FIRE: 9 22:00:29 -2651.274828 0.0004 FIRE: 10 22:00:29 -2651.274830 0.0003 FIRE: 11 22:00:29 -2651.274830 0.0003 FIRE: 12 22:00:29 -2651.274831 0.0002 FIRE: 13 22:00:29 -2651.274831 0.0002 FIRE: 14 22:00:29 -2651.274831 0.0002 FIRE: 15 22:00:29 -2651.274831 0.0001 FIRE: 16 22:00:29 -2651.274831 0.0001 FIRE: 17 22:00:29 -2651.274831 0.0001 FIRE: 18 22:00:29 -2651.274831 0.0001 FIRE: 19 22:00:29 -2651.274831 0.0001 Optimization terminated successfully. Current function value: 2.712414 Iterations: 172 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.71241420162 Vacancy Formation Energy (unrelaxed): 3.87443393436 Unrelaxed Cell Volume: 8155.56352221 Relaxed Cell Volume: 8150.86838738 Relaxation Volume: 4.69513483079 Relaxed Cell Vector: [20.124936821823376, 7.835284187338263e-07, 20.124941903760508, -1.6376389890939462e-06, 4.193252159755057e-06, 20.124943054173194] Unrelaxed Cell Vector: [20.12880495192, 0.0, 20.12880495192, 0.0, 0.0, 20.12880495192] Relaxed Cell: [[ 2.01249368e+01 0.00000000e+00 0.00000000e+00] [ 7.83528419e-07 2.01249419e+01 0.00000000e+00] [-1.63763899e-06 4.19325216e-06 2.01249431e+01]] Unrelaxed Cell: [[20.12880495 0. 0. ] [ 0. 20.12880495 0. ] [ 0. 0. 20.12880495]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.874433934371723, 3.874433934376839, 3.87443393436115] Formation Energy By Size: [2.7762609850617537, 2.73606023262937, 2.71241420161914] Relaxation Volume By Size: [4.536320773512671, 4.637806693820494, 4.695134830789357] [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: [3.87443393 3.87443393] Fitting Results: (array([ 3.87443393e+00, -1.51793088e-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: [2.77626099 2.73606023] Fitting Results: (array([ 2.68083942, 11.92769578]), 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: [4.53632077 4.63780669] Fitting Results: (array([ 4.77721043, -30.11120712]), 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: [3.87443393 3.87443393] Fitting Results: (array([3.87443393e+00, 9.15212206e-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: [2.73606023 2.7124142 ] Fitting Results: (array([ 2.67219733, 13.79438697]), 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: [4.63780669 4.69513483] Fitting Results: (array([ 4.7926378 , -33.44351978]), 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: [3.87443393 3.87443393 3.87443393] Fitting Results: (array([3.87443393e+00, 1.57925066e-09]), array([9.46525489e-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: [2.77626099 2.73606023 2.7124142 ] Fitting Results: (array([ 2.67696519, 12.46952902]), array([2.89682127e-06]), 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: [4.53632077 4.63780669 4.69513483] Fitting Results: (array([ 4.78412648, -31.0784575 ]), array([9.23141397e-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: [3.87443393 3.87443393 3.87443393] Fitting Results: (array([ 3.87443393e+00, 6.63802893e-08, -2.76247727e-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: [2.77626099 2.73606023 2.7124142 ] Fitting Results: (array([ 2.66313708, 23.80596815, -48.32739729]), 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: [4.53632077 4.63780669 4.69513483] Fitting Results: (array([ 4.80881166, -51.3156342 , 86.27136499]), 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: [3.87443393 3.87443393 3.87443393] Fitting Results: (array([ 3.87443393e+00, 3.52581883e-08, -6.47595499e-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: [2.77626099 2.73606023 2.7124142 ] Fitting Results: (array([ 2.66562318, 18.36139795, -113.29180999]), 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: [4.53632077 4.63780669 4.69513483] Fitting Results: (array([ 4.80437361, -41.59629219, 202.24219882]), 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: [3.87443393 3.87443393 3.87443393] Fitting Results: (array([ 3.87443393e+00, 2.49863203e-08, -2.09857949e-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: [2.77626099 2.73606023 2.7124142 ] Fitting Results: (array([ 2.667242 , 16.56441431, -367.13020649]), 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: [4.53632077 4.63780669 4.69513483] Fitting Results: (array([ 4.80148377, -38.38841756, 655.3802982 ]), 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([3.874433934383867, 3.8744339343344674]) list([3.874433934361722]) list([3.874433934282676]) list([3.874433934296887]) list([3.8744339343061425])] Formation Energy Fits By Size: [list([2.6808394188486244, 2.672197329979694]) list([2.676965191393466]) list([2.6631370755203307]) list([2.6656231806330557]) list([2.6672420037933815])] Relaxation Volume Fits By Size: [list([4.777210430507065, 4.792637803901755]) list([4.784126484539043]) list([4.808811663105862]) list([4.804373607393392]) list([4.801483774884948])] [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" 3.8744339343344674 "source-unit" "eV" "source-std-uncert-value" 1.6548694020538377e-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" 2.87554356456 "source-unit" "angstrom" } "host-b" { "source-value" 2.87554356456 "source-unit" "angstrom" } "host-c" { "source-value" 2.87554356456 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.8744339343730916 "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" 2.87554356456 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.87554356456 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.87554356456 "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" [ "Cr" ] } } { "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" 2.672197329979694 "source-unit" "eV" "source-std-uncert-value" 0.009060269572572584 } "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" 2.87554356456 "source-unit" "angstrom" } "host-b" { "source-value" 2.87554356456 "source-unit" "angstrom" } "host-c" { "source-value" 2.87554356456 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.8744339343730916 "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" 2.87554356456 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.87554356456 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.87554356456 "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" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.792637803901755 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0162123172045761 } "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" 2.87554356456 "source-unit" "angstrom" } "host-b" { "source-value" 2.87554356456 "source-unit" "angstrom" } "host-c" { "source-value" 2.87554356456 "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" [ "Cr" ] } } ]