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_Ackland_Mendelev_FeP__MO_884343146310_004 [2.85531275719] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.27656379 0. 0. ] [ 0. 14.27656379 0. ] [ 0. 0. 14.27656379]] Unrelaxed Cell Vector: [14.27656378595, 0.0, 14.27656378595, 0.0, 0.0, 14.27656378595] Unrelaxed Cell Energy: -1003.24557656 Energy of Unrelaxed Cell With Vacancy: -1003.24557656 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:13:19 -997.395736 0.3512 FIRE: 1 18:13:19 -997.406748 0.3266 FIRE: 2 18:13:19 -997.425897 0.2801 FIRE: 3 18:13:19 -997.448504 0.2167 FIRE: 4 18:13:19 -997.469782 0.1437 FIRE: 5 18:13:19 -997.486409 0.0886 FIRE: 6 18:13:19 -997.497245 0.0826 FIRE: 7 18:13:19 -997.502617 0.0621 FIRE: 8 18:13:19 -997.503303 0.0751 FIRE: 9 18:13:19 -997.503617 0.0732 FIRE: 10 18:13:19 -997.504214 0.0695 FIRE: 11 18:13:19 -997.505037 0.0640 FIRE: 12 18:13:19 -997.506007 0.0569 FIRE: 13 18:13:19 -997.507035 0.0484 FIRE: 14 18:13:19 -997.508025 0.0388 FIRE: 15 18:13:19 -997.508894 0.0283 FIRE: 16 18:13:19 -997.509631 0.0161 FIRE: 17 18:13:19 -997.510113 0.0086 FIRE: 18 18:13:19 -997.510257 0.0104 FIRE: 19 18:13:19 -997.510264 0.0102 FIRE: 20 18:13:19 -997.510278 0.0099 FIRE: 21 18:13:19 -997.510298 0.0094 FIRE: 22 18:13:19 -997.510324 0.0088 FIRE: 23 18:13:19 -997.510353 0.0081 FIRE: 24 18:13:19 -997.510385 0.0072 FIRE: 25 18:13:19 -997.510417 0.0063 FIRE: 26 18:13:19 -997.510451 0.0051 FIRE: 27 18:13:19 -997.510486 0.0038 FIRE: 28 18:13:19 -997.510518 0.0030 FIRE: 29 18:13:19 -997.510544 0.0025 FIRE: 30 18:13:19 -997.510560 0.0034 FIRE: 31 18:13:19 -997.510566 0.0040 FIRE: 32 18:13:19 -997.510566 0.0040 FIRE: 33 18:13:20 -997.510567 0.0039 FIRE: 34 18:13:20 -997.510569 0.0038 FIRE: 35 18:13:20 -997.510571 0.0037 FIRE: 36 18:13:20 -997.510573 0.0035 FIRE: 37 18:13:20 -997.510576 0.0033 FIRE: 38 18:13:20 -997.510579 0.0031 FIRE: 39 18:13:20 -997.510582 0.0028 FIRE: 40 18:13:20 -997.510585 0.0024 FIRE: 41 18:13:20 -997.510588 0.0020 FIRE: 42 18:13:20 -997.510592 0.0016 FIRE: 43 18:13:20 -997.510595 0.0011 FIRE: 44 18:13:20 -997.510597 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720794 Iterations: 295 Function evaluations: 556 Current VFE: 1.72079400527 Energy of Supercell: -1003.24557656 Unrelaxed Cell Volume: 2909.85313598 Current Relaxed Cell Volume: 2907.33150118 Current Relaxation Volume: 2.52163480098 Current Cell: [[1.42724380e+01 0.00000000e+00 0.00000000e+00] [2.94660323e-05 1.42724379e+01 0.00000000e+00] [6.25584709e-05 5.47834828e-05 1.42724400e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:13:33 -997.511800 0.0036 FIRE: 1 18:13:33 -997.511802 0.0033 FIRE: 2 18:13:33 -997.511805 0.0028 FIRE: 3 18:13:33 -997.511809 0.0021 FIRE: 4 18:13:33 -997.511812 0.0014 FIRE: 5 18:13:33 -997.511815 0.0014 FIRE: 6 18:13:33 -997.511818 0.0012 FIRE: 7 18:13:33 -997.511820 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720775 Iterations: 218 Function evaluations: 438 Current VFE: 1.72077450411 Energy of Supercell: -1003.24557656 Unrelaxed Cell Volume: 2909.85313598 Current Relaxed Cell Volume: 2907.31423095 Current Relaxation Volume: 2.53890503619 Current Cell: [[1.42724100e+01 0.00000000e+00 0.00000000e+00] [5.28693015e-05 1.42724106e+01 0.00000000e+00] [1.30849996e-05 1.38825343e-05 1.42724105e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:13:41 -997.511820 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720774 Iterations: 232 Function evaluations: 450 Step Time Energy fmax FIRE: 0 18:13:51 -997.511820 0.0009 FIRE: 1 18:13:51 -997.511820 0.0008 FIRE: 2 18:13:51 -997.511820 0.0007 FIRE: 3 18:13:51 -997.511821 0.0005 FIRE: 4 18:13:51 -997.511821 0.0003 FIRE: 5 18:13:51 -997.511821 0.0005 FIRE: 6 18:13:51 -997.511822 0.0006 FIRE: 7 18:13:51 -997.511822 0.0006 FIRE: 8 18:13:51 -997.511822 0.0005 FIRE: 9 18:13:51 -997.511822 0.0002 FIRE: 10 18:13:51 -997.511822 0.0002 FIRE: 11 18:13:51 -997.511822 0.0002 FIRE: 12 18:13:51 -997.511822 0.0002 FIRE: 13 18:13:51 -997.511822 0.0001 FIRE: 14 18:13:51 -997.511822 0.0001 FIRE: 15 18:13:51 -997.511822 0.0001 FIRE: 16 18:13:51 -997.511822 0.0001 FIRE: 17 18:13:51 -997.511822 0.0001 FIRE: 18 18:13:51 -997.511822 0.0001 FIRE: 19 18:13:51 -997.511822 0.0001 Optimization terminated successfully. Current function value: 1.720772 Iterations: 238 Function evaluations: 509 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.72077218038 Vacancy Formation Energy (unrelaxed): 1.83685871889 Unrelaxed Cell Volume: 2909.85313598 Relaxed Cell Volume: 2907.31423095 Relaxation Volume: 2.53890503619 Relaxed Cell Vector: [14.272406269960047, 4.390821563276449e-06, 14.272406626053325, 1.83742670321635e-05, 1.6561048290413538e-05, 14.272405728655816] Unrelaxed Cell Vector: [14.27656378595, 0.0, 14.27656378595, 0.0, 0.0, 14.27656378595] Relaxed Cell: [[1.42724063e+01 0.00000000e+00 0.00000000e+00] [4.39082156e-06 1.42724066e+01 0.00000000e+00] [1.83742670e-05 1.65610483e-05 1.42724057e+01]] Unrelaxed Cell: [[14.27656379 0. 0. ] [ 0. 14.27656379 0. ] [ 0. 0. 14.27656379]] Supercell Size: 6 Unrelaxed Cell: [[17.13187654 0. 0. ] [ 0. 17.13187654 0. ] [ 0. 0. 17.13187654]] Unrelaxed Cell Vector: [17.131876543140002, 0.0, 17.131876543140002, 0.0, 0.0, 17.131876543140002] Unrelaxed Cell Energy: -1733.60835629 Energy of Unrelaxed Cell With Vacancy: -1733.60835629 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:14:01 -1727.758515 0.3512 FIRE: 1 18:14:01 -1727.769528 0.3266 FIRE: 2 18:14:01 -1727.788676 0.2801 FIRE: 3 18:14:02 -1727.811284 0.2167 FIRE: 4 18:14:02 -1727.832562 0.1437 FIRE: 5 18:14:02 -1727.849190 0.0886 FIRE: 6 18:14:02 -1727.860028 0.0826 FIRE: 7 18:14:02 -1727.865403 0.0622 FIRE: 8 18:14:02 -1727.866092 0.0751 FIRE: 9 18:14:02 -1727.866406 0.0732 FIRE: 10 18:14:02 -1727.867005 0.0695 FIRE: 11 18:14:02 -1727.867829 0.0640 FIRE: 12 18:14:02 -1727.868803 0.0569 FIRE: 13 18:14:02 -1727.869836 0.0484 FIRE: 14 18:14:02 -1727.870834 0.0388 FIRE: 15 18:14:02 -1727.871714 0.0283 FIRE: 16 18:14:02 -1727.872469 0.0161 FIRE: 17 18:14:02 -1727.872981 0.0088 FIRE: 18 18:14:02 -1727.873174 0.0103 FIRE: 19 18:14:02 -1727.873183 0.0102 FIRE: 20 18:14:02 -1727.873200 0.0099 FIRE: 21 18:14:02 -1727.873224 0.0094 FIRE: 22 18:14:02 -1727.873256 0.0088 FIRE: 23 18:14:02 -1727.873292 0.0081 FIRE: 24 18:14:02 -1727.873332 0.0072 FIRE: 25 18:14:02 -1727.873373 0.0063 FIRE: 26 18:14:02 -1727.873420 0.0052 FIRE: 27 18:14:02 -1727.873470 0.0045 FIRE: 28 18:14:02 -1727.873520 0.0037 FIRE: 29 18:14:02 -1727.873567 0.0029 FIRE: 30 18:14:02 -1727.873609 0.0038 FIRE: 31 18:14:02 -1727.873644 0.0046 FIRE: 32 18:14:02 -1727.873672 0.0050 FIRE: 33 18:14:02 -1727.873698 0.0054 FIRE: 34 18:14:02 -1727.873722 0.0051 FIRE: 35 18:14:02 -1727.873744 0.0039 FIRE: 36 18:14:02 -1727.873757 0.0019 FIRE: 37 18:14:02 -1727.873753 0.0021 FIRE: 38 18:14:02 -1727.873754 0.0021 FIRE: 39 18:14:02 -1727.873756 0.0020 FIRE: 40 18:14:02 -1727.873759 0.0018 FIRE: 41 18:14:02 -1727.873763 0.0016 FIRE: 42 18:14:02 -1727.873767 0.0014 FIRE: 43 18:14:02 -1727.873771 0.0013 FIRE: 44 18:14:02 -1727.873774 0.0011 FIRE: 45 18:14:02 -1727.873777 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720892 Iterations: 269 Function evaluations: 530 Current VFE: 1.72089225256 Energy of Supercell: -1733.60835629 Unrelaxed Cell Volume: 5028.22621898 Current Relaxed Cell Volume: 5025.69390325 Current Relaxation Volume: 2.53231572976 Current Cell: [[1.71290025e+01 0.00000000e+00 0.00000000e+00] [2.99140221e-05 1.71289966e+01 0.00000000e+00] [4.95892302e-05 4.49823697e-05 1.71290012e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:14:17 -1727.874482 0.0020 FIRE: 1 18:14:17 -1727.874483 0.0019 FIRE: 2 18:14:17 -1727.874484 0.0017 FIRE: 3 18:14:17 -1727.874486 0.0014 FIRE: 4 18:14:17 -1727.874488 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720886 Iterations: 347 Function evaluations: 611 Current VFE: 1.72088560321 Energy of Supercell: -1733.60835629 Unrelaxed Cell Volume: 5028.22621898 Current Relaxed Cell Volume: 5025.69001987 Current Relaxation Volume: 2.53619910783 Current Cell: [[ 1.71289959e+01 0.00000000e+00 0.00000000e+00] [ 2.71134916e-07 1.71289956e+01 0.00000000e+00] [-5.58505892e-08 -2.01758306e-08 1.71289955e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:14:33 -1727.874488 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720886 Iterations: 115 Function evaluations: 279 Step Time Energy fmax FIRE: 0 18:14:43 -1727.874488 0.0010 FIRE: 1 18:14:43 -1727.874489 0.0009 FIRE: 2 18:14:43 -1727.874489 0.0008 FIRE: 3 18:14:43 -1727.874490 0.0007 FIRE: 4 18:14:43 -1727.874491 0.0005 FIRE: 5 18:14:43 -1727.874492 0.0003 FIRE: 6 18:14:43 -1727.874492 0.0002 FIRE: 7 18:14:43 -1727.874492 0.0001 FIRE: 8 18:14:43 -1727.874492 0.0003 FIRE: 9 18:14:43 -1727.874492 0.0003 FIRE: 10 18:14:43 -1727.874492 0.0002 FIRE: 11 18:14:43 -1727.874492 0.0002 FIRE: 12 18:14:43 -1727.874492 0.0002 FIRE: 13 18:14:43 -1727.874492 0.0002 FIRE: 14 18:14:43 -1727.874492 0.0002 FIRE: 15 18:14:43 -1727.874492 0.0002 FIRE: 16 18:14:43 -1727.874492 0.0001 FIRE: 17 18:14:43 -1727.874492 0.0001 FIRE: 18 18:14:43 -1727.874493 0.0001 FIRE: 19 18:14:43 -1727.874493 0.0000 Optimization terminated successfully. Current function value: 1.720881 Iterations: 195 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.72088146091 Vacancy Formation Energy (unrelaxed): 1.83685871891 Unrelaxed Cell Volume: 5028.22621898 Relaxed Cell Volume: 5025.69001987 Relaxation Volume: 2.53619910783 Relaxed Cell Vector: [17.128993976202775, 2.767578258061e-07, 17.1289920590851, -5.671257084177993e-08, -2.070088690493997e-08, 17.128992028910822] Unrelaxed Cell Vector: [17.131876543140002, 0.0, 17.131876543140002, 0.0, 0.0, 17.131876543140002] Relaxed Cell: [[ 1.71289940e+01 0.00000000e+00 0.00000000e+00] [ 2.76757826e-07 1.71289921e+01 0.00000000e+00] [-5.67125708e-08 -2.07008869e-08 1.71289920e+01]] Unrelaxed Cell: [[17.13187654 0. 0. ] [ 0. 17.13187654 0. ] [ 0. 0. 17.13187654]] Supercell Size: 7 Unrelaxed Cell: [[19.9871893 0. 0. ] [ 0. 19.9871893 0. ] [ 0. 0. 19.9871893]] Unrelaxed Cell Vector: [19.98718930033, 0.0, 19.98718930033, 0.0, 0.0, 19.98718930033] Unrelaxed Cell Energy: -2752.90586208 Energy of Unrelaxed Cell With Vacancy: -2752.90586208 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:14:54 -2747.056021 0.3512 FIRE: 1 18:14:54 -2747.067034 0.3266 FIRE: 2 18:14:55 -2747.086182 0.2801 FIRE: 3 18:14:55 -2747.108790 0.2167 FIRE: 4 18:14:55 -2747.130068 0.1437 FIRE: 5 18:14:55 -2747.146696 0.0886 FIRE: 6 18:14:55 -2747.157534 0.0826 FIRE: 7 18:14:55 -2747.162909 0.0622 FIRE: 8 18:14:55 -2747.163599 0.0751 FIRE: 9 18:14:55 -2747.163913 0.0732 FIRE: 10 18:14:55 -2747.164511 0.0695 FIRE: 11 18:14:55 -2747.165337 0.0640 FIRE: 12 18:14:55 -2747.166311 0.0569 FIRE: 13 18:14:55 -2747.167344 0.0484 FIRE: 14 18:14:55 -2747.168343 0.0388 FIRE: 15 18:14:55 -2747.169224 0.0283 FIRE: 16 18:14:55 -2747.169981 0.0161 FIRE: 17 18:14:55 -2747.170498 0.0088 FIRE: 18 18:14:55 -2747.170698 0.0103 FIRE: 19 18:14:55 -2747.170707 0.0102 FIRE: 20 18:14:55 -2747.170725 0.0099 FIRE: 21 18:14:55 -2747.170750 0.0094 FIRE: 22 18:14:55 -2747.170783 0.0088 FIRE: 23 18:14:55 -2747.170820 0.0081 FIRE: 24 18:14:55 -2747.170862 0.0072 FIRE: 25 18:14:55 -2747.170906 0.0063 FIRE: 26 18:14:55 -2747.170955 0.0053 FIRE: 27 18:14:55 -2747.171009 0.0047 FIRE: 28 18:14:55 -2747.171064 0.0040 FIRE: 29 18:14:55 -2747.171118 0.0032 FIRE: 30 18:14:55 -2747.171168 0.0039 FIRE: 31 18:14:55 -2747.171214 0.0046 FIRE: 32 18:14:55 -2747.171257 0.0051 FIRE: 33 18:14:55 -2747.171301 0.0055 FIRE: 34 18:14:55 -2747.171347 0.0052 FIRE: 35 18:14:55 -2747.171393 0.0041 FIRE: 36 18:14:55 -2747.171430 0.0021 FIRE: 37 18:14:55 -2747.171445 0.0023 FIRE: 38 18:14:55 -2747.171446 0.0022 FIRE: 39 18:14:55 -2747.171448 0.0021 FIRE: 40 18:14:55 -2747.171450 0.0020 FIRE: 41 18:14:55 -2747.171453 0.0017 FIRE: 42 18:14:55 -2747.171456 0.0015 FIRE: 43 18:14:55 -2747.171459 0.0012 FIRE: 44 18:14:56 -2747.171461 0.0010 FIRE: 45 18:14:56 -2747.171464 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720973 Iterations: 394 Function evaluations: 705 Current VFE: 1.72097258765 Energy of Supercell: -2752.90586208 Unrelaxed Cell Volume: 7984.63700514 Current Relaxed Cell Volume: 7982.10672802 Current Relaxation Volume: 2.53027711497 Current Cell: [[ 1.99850790e+01 0.00000000e+00 0.00000000e+00] [ 1.58577844e-06 1.99850770e+01 0.00000000e+00] [-1.34166203e-06 7.15989588e-07 1.99850774e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:15:25 -2747.171907 0.0016 FIRE: 1 18:15:25 -2747.171908 0.0015 FIRE: 2 18:15:25 -2747.171909 0.0014 FIRE: 3 18:15:25 -2747.171910 0.0012 FIRE: 4 18:15:25 -2747.171912 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720968 Iterations: 133 Function evaluations: 305 Current VFE: 1.7209680422 Energy of Supercell: -2752.90586208 Unrelaxed Cell Volume: 7984.63700514 Current Relaxed Cell Volume: 7982.10430495 Current Relaxation Volume: 2.53270018748 Current Cell: [[ 1.99850740e+01 0.00000000e+00 0.00000000e+00] [ 1.55257660e-06 1.99850771e+01 0.00000000e+00] [-1.38950844e-06 7.40675691e-07 1.99850763e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:15:37 -2747.171912 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720968 Iterations: 119 Function evaluations: 290 Step Time Energy fmax FIRE: 0 18:15:48 -2747.171912 0.0009 FIRE: 1 18:15:48 -2747.171912 0.0009 FIRE: 2 18:15:48 -2747.171912 0.0008 FIRE: 3 18:15:48 -2747.171913 0.0007 FIRE: 4 18:15:48 -2747.171914 0.0006 FIRE: 5 18:15:48 -2747.171914 0.0004 FIRE: 6 18:15:48 -2747.171915 0.0002 FIRE: 7 18:15:48 -2747.171915 0.0001 FIRE: 8 18:15:48 -2747.171915 0.0001 FIRE: 9 18:15:48 -2747.171915 0.0002 FIRE: 10 18:15:48 -2747.171915 0.0002 FIRE: 11 18:15:48 -2747.171915 0.0002 FIRE: 12 18:15:48 -2747.171915 0.0002 FIRE: 13 18:15:48 -2747.171915 0.0002 FIRE: 14 18:15:48 -2747.171915 0.0002 FIRE: 15 18:15:48 -2747.171915 0.0002 FIRE: 16 18:15:48 -2747.171915 0.0001 FIRE: 17 18:15:48 -2747.171915 0.0001 FIRE: 18 18:15:48 -2747.171915 0.0001 FIRE: 19 18:15:48 -2747.171915 0.0001 Optimization terminated successfully. Current function value: 1.720964 Iterations: 196 Function evaluations: 453 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.7209643186 Vacancy Formation Energy (unrelaxed): 1.8368587189 Unrelaxed Cell Volume: 7984.63700514 Relaxed Cell Volume: 7982.10430495 Relaxation Volume: 2.53270018748 Relaxed Cell Vector: [19.985072454341914, 1.5898600603675913e-06, 19.985071868979766, -1.3642746898847674e-06, 7.551828575517898e-07, 19.985072031784064] Unrelaxed Cell Vector: [19.98718930033, 0.0, 19.98718930033, 0.0, 0.0, 19.98718930033] Relaxed Cell: [[ 1.99850725e+01 0.00000000e+00 0.00000000e+00] [ 1.58986006e-06 1.99850719e+01 0.00000000e+00] [-1.36427469e-06 7.55182858e-07 1.99850720e+01]] Unrelaxed Cell: [[19.9871893 0. 0. ] [ 0. 19.9871893 0. ] [ 0. 0. 19.9871893]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.836858718893609, 1.8368587189061145, 1.8368587189029313] Formation Energy By Size: [1.7207721803796403, 1.7208814609050478, 1.720964318595179] Relaxation Volume By Size: [2.5389050361904992, 2.536199107826178, 2.53270018747844] [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: [1.83685872 1.83685872] Fitting Results: (array([ 1.83685872e+00, -3.71050806e-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([ 1.72103157, -0.03242389]), 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: [2.53890504 2.53619911] Fitting Results: (array([2.53248217, 0.80285787]), 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: [1.83685872 1.83685872] Fitting Results: (array([1.83685872e+00, 1.85717001e-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([ 1.72110524, -0.0483367 ]), 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: [2.53619911 2.53270019] Fitting Results: (array([2.52674927, 2.04116544]), 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: [1.83685872 1.83685872 1.83685872] Fitting Results: (array([ 1.83685872e+00, -2.09433649e-09]), array([2.57674552e-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: [1.72077218 1.72088146 1.72096432] Fitting Results: (array([ 1.7210646 , -0.03704281]), array([2.10508786e-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: [2.53890504 2.53619911 2.53270019] Fitting Results: (array([2.52991213, 1.16229397]), array([1.27477577e-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: [1.83685872 1.83685872 1.83685872] Fitting Results: (array([ 1.83685872e+00, 3.17161621e-08, -1.44134625e-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, -0.13368147, 0.41197197]), 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: [2.53890504 2.53619911 2.53270019] Fitting Results: (array([ 2.52073896, 8.68255144, -32.05896195]), 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: [1.83685872 1.83685872 1.83685872] Fitting Results: (array([ 1.83685872e+00, 1.54779386e-08, -3.37888515e-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([ 1.72116128, -0.08726866, 0.96576793]), 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: [2.53890504 2.53619911 2.53270019] Fitting Results: (array([ 2.52238817, 5.07078506, -75.15442647]), 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: [1.83685872 1.83685872 1.83685872] Fitting Results: (array([ 1.83685872e+00, 1.01185032e-08, -1.09495188e-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([ 1.72114748, -0.07195009, 3.12963999]), 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: [2.53890504 2.53619911 2.53270019] Fitting Results: (array([ 2.52346205, 3.87871941, -243.54328976]), 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([1.836858718923293, 1.8368587188975174]) list([1.836858718911738]) list([1.836858718870496]) list([1.8368587188779102]) list([1.836858718882739])] Formation Energy Fits By Size: [list([1.7210315715168711, 1.721105241910678]) list([1.7210645977755283]) list([1.7211824770009583]) list([1.7211612839369346]) list([1.7211474841089618])] Relaxation Volume Fits By Size: [list([2.5324821732598033, 2.5267492678318946]) list([2.529912125677155]) list([2.5207389637542463]) list([2.5223881721471764]) list([2.523462051416809])] [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" 1.8368587188975174 "source-unit" "eV" "source-std-uncert-value" 3.7236059143722755e-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" 2.85531275719 "source-unit" "angstrom" } "host-b" { "source-value" 2.85531275719 "source-unit" "angstrom" } "host-c" { "source-value" 2.85531275719 "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" 4.012982306233312 "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" 2.85531275719 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.85531275719 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.85531275719 "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" 1.721105241910678 "source-unit" "eV" "source-std-uncert-value" 7.732479816721871e-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" 2.85531275719 "source-unit" "angstrom" } "host-b" { "source-value" 2.85531275719 "source-unit" "angstrom" } "host-c" { "source-value" 2.85531275719 "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" 4.012982306233312 "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" 2.85531275719 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.85531275719 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.85531275719 "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" 2.5267492678318946 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007446222071399568 } "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" 2.85531275719 "source-unit" "angstrom" } "host-b" { "source-value" 2.85531275719 "source-unit" "angstrom" } "host-c" { "source-value" 2.85531275719 "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" ] } } ]