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_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 [2.865952417254448] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.32976209 0. 0. ] [ 0. 14.32976209 0. ] [ 0. 0. 14.32976209]] Unrelaxed Cell Vector: [14.32976208627224, 0.0, 14.32976208627224, 0.0, 0.0, 14.32976208627224] Unrelaxed Cell Energy: -1072.4995074281487 Energy of Unrelaxed Cell With Vacancy: -1072.4995074281487 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:32:14 -1066.442238 0.255871 FIRE: 1 15:32:14 -1066.450621 0.238634 FIRE: 2 15:32:14 -1066.465486 0.205444 FIRE: 3 15:32:14 -1066.483617 0.171361 FIRE: 4 15:32:14 -1066.501448 0.130955 FIRE: 5 15:32:14 -1066.516054 0.086638 FIRE: 6 15:32:15 -1066.525807 0.061315 FIRE: 7 15:32:15 -1066.530460 0.050301 FIRE: 8 15:32:15 -1066.530544 0.065004 FIRE: 9 15:32:15 -1066.530733 0.063357 FIRE: 10 15:32:15 -1066.531094 0.060114 FIRE: 11 15:32:15 -1066.531596 0.055384 FIRE: 12 15:32:15 -1066.532194 0.049323 FIRE: 13 15:32:15 -1066.532837 0.042140 FIRE: 14 15:32:15 -1066.533472 0.034094 FIRE: 15 15:32:15 -1066.534049 0.025489 FIRE: 16 15:32:15 -1066.534571 0.015757 FIRE: 17 15:32:15 -1066.534965 0.008226 FIRE: 18 15:32:15 -1066.535164 0.007127 FIRE: 19 15:32:15 -1066.535148 0.012736 FIRE: 20 15:32:15 -1066.535155 0.012506 FIRE: 21 15:32:15 -1066.535168 0.012049 FIRE: 22 15:32:15 -1066.535187 0.011375 FIRE: 23 15:32:15 -1066.535211 0.010497 FIRE: 24 15:32:15 -1066.535237 0.009433 FIRE: 25 15:32:15 -1066.535265 0.008205 FIRE: 26 15:32:15 -1066.535293 0.006840 FIRE: 27 15:32:15 -1066.535322 0.005208 FIRE: 28 15:32:15 -1066.535348 0.003312 FIRE: 29 15:32:15 -1066.535370 0.002455 FIRE: 30 15:32:15 -1066.535383 0.002152 FIRE: 31 15:32:15 -1066.535385 0.003013 FIRE: 32 15:32:15 -1066.535385 0.002976 FIRE: 33 15:32:15 -1066.535386 0.002903 FIRE: 34 15:32:15 -1066.535386 0.002794 FIRE: 35 15:32:15 -1066.535387 0.002652 FIRE: 36 15:32:15 -1066.535388 0.002478 FIRE: 37 15:32:15 -1066.535389 0.002275 FIRE: 38 15:32:15 -1066.535391 0.002046 FIRE: 39 15:32:15 -1066.535392 0.001768 FIRE: 40 15:32:15 -1066.535393 0.001487 FIRE: 41 15:32:15 -1066.535395 0.001284 FIRE: 42 15:32:15 -1066.535396 0.001047 FIRE: 43 15:32:16 -1066.535397 0.000778 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673620 Iterations: 398 Function evaluations: 712 Current VFE: 1.6736202216745824 Energy of Supercell: -1072.4995074281487 Unrelaxed Cell Volume: 2942.503173466474 Current Relaxed Cell Volume: 2940.829112193441 Current Relaxation Volume: 1.6740612730332032 Current Cell: [[1.43270435e+01 0.00000000e+00 0.00000000e+00] [2.01993415e-06 1.43270449e+01 0.00000000e+00] [1.73786633e-06 9.19515422e-07 1.43270438e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:32:36 -1066.535889 0.002212 FIRE: 1 15:32:36 -1066.535890 0.002083 FIRE: 2 15:32:36 -1066.535891 0.001838 FIRE: 3 15:32:36 -1066.535893 0.001499 FIRE: 4 15:32:36 -1066.535895 0.001102 FIRE: 5 15:32:36 -1066.535896 0.000805 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673613 Iterations: 141 Function evaluations: 324 Current VFE: 1.6736129715545758 Energy of Supercell: -1072.4995074281487 Unrelaxed Cell Volume: 2942.503173466474 Current Relaxed Cell Volume: 2940.821200545834 Current Relaxation Volume: 1.6819729206399643 Current Cell: [[1.43270312e+01 0.00000000e+00 0.00000000e+00] [1.99717811e-06 1.43270317e+01 0.00000000e+00] [1.78100737e-06 9.44579987e-07 1.43270307e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:32:45 -1066.535896 0.000806 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673613 Iterations: 94 Function evaluations: 250 Step Time Energy fmax FIRE: 0 15:32:53 -1066.535896 0.000806 FIRE: 1 15:32:53 -1066.535897 0.000770 FIRE: 2 15:32:53 -1066.535897 0.000702 FIRE: 3 15:32:53 -1066.535898 0.000649 FIRE: 4 15:32:53 -1066.535898 0.000603 FIRE: 5 15:32:53 -1066.535899 0.000532 FIRE: 6 15:32:53 -1066.535899 0.000431 FIRE: 7 15:32:53 -1066.535900 0.000298 FIRE: 8 15:32:53 -1066.535900 0.000119 FIRE: 9 15:32:53 -1066.535900 0.000094 FIRE: 10 15:32:53 -1066.535900 0.000092 FIRE: 11 15:32:53 -1066.535900 0.000087 FIRE: 12 15:32:53 -1066.535900 0.000080 FIRE: 13 15:32:53 -1066.535900 0.000072 FIRE: 14 15:32:53 -1066.535900 0.000062 FIRE: 15 15:32:53 -1066.535900 0.000051 FIRE: 16 15:32:53 -1066.535900 0.000039 FIRE: 17 15:32:53 -1066.535900 0.000027 FIRE: 18 15:32:53 -1066.535900 0.000025 FIRE: 19 15:32:53 -1066.535900 0.000022 FIRE: 20 15:32:53 -1066.535900 0.000015 Optimization terminated successfully. Current function value: 1.673609 Iterations: 182 Function evaluations: 443 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.6736090579677239 Vacancy Formation Energy (unrelaxed): 1.767271019540658 Unrelaxed Cell Volume: 2942.503173466474 Relaxed Cell Volume: 2940.821200545834 Relaxation Volume: 1.6819729206399643 Relaxed Cell Vector: [14.327020665224993, 1.9874816286166483e-06, 14.327020281666098, 1.8103294064956032e-06, 9.62996390554644e-07, 14.32702097747717] Unrelaxed Cell Vector: [14.32976208627224, 0.0, 14.32976208627224, 0.0, 0.0, 14.32976208627224] Relaxed Cell: [[1.43270207e+01 0.00000000e+00 0.00000000e+00] [1.98748163e-06 1.43270203e+01 0.00000000e+00] [1.81032941e-06 9.62996391e-07 1.43270210e+01]] Unrelaxed Cell: [[14.32976209 0. 0. ] [ 0. 14.32976209 0. ] [ 0. 0. 14.32976209]] Supercell Size: 6 Unrelaxed Cell: [[17.1957145 0. 0. ] [ 0. 17.1957145 0. ] [ 0. 0. 17.1957145]] Unrelaxed Cell Vector: [17.195714503526688, 0.0, 17.195714503526688, 0.0, 0.0, 17.195714503526688] Unrelaxed Cell Energy: -1853.2791488349912 Energy of Unrelaxed Cell With Vacancy: -1853.2791488349912 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:33:06 -1847.221880 0.255871 FIRE: 1 15:33:06 -1847.230263 0.238634 FIRE: 2 15:33:06 -1847.245127 0.205444 FIRE: 3 15:33:06 -1847.263259 0.171361 FIRE: 4 15:33:06 -1847.281090 0.130955 FIRE: 5 15:33:06 -1847.295697 0.086639 FIRE: 6 15:33:06 -1847.305454 0.061321 FIRE: 7 15:33:06 -1847.310111 0.050318 FIRE: 8 15:33:06 -1847.310193 0.064922 FIRE: 9 15:33:06 -1847.310381 0.063276 FIRE: 10 15:33:06 -1847.310742 0.060038 FIRE: 11 15:33:06 -1847.311243 0.055314 FIRE: 12 15:33:06 -1847.311840 0.049263 FIRE: 13 15:33:06 -1847.312484 0.042096 FIRE: 14 15:33:06 -1847.313123 0.034071 FIRE: 15 15:33:06 -1847.313707 0.025499 FIRE: 16 15:33:06 -1847.314241 0.015819 FIRE: 17 15:33:06 -1847.314657 0.008272 FIRE: 18 15:33:06 -1847.314892 0.007246 FIRE: 19 15:33:06 -1847.314931 0.012561 FIRE: 20 15:33:06 -1847.314939 0.012327 FIRE: 21 15:33:06 -1847.314954 0.011865 FIRE: 22 15:33:06 -1847.314976 0.011183 FIRE: 23 15:33:06 -1847.315003 0.010295 FIRE: 24 15:33:07 -1847.315034 0.009221 FIRE: 25 15:33:07 -1847.315067 0.007983 FIRE: 26 15:33:07 -1847.315101 0.006611 FIRE: 27 15:33:07 -1847.315137 0.004977 FIRE: 28 15:33:07 -1847.315172 0.003904 FIRE: 29 15:33:07 -1847.315203 0.002881 FIRE: 30 15:33:07 -1847.315226 0.001727 FIRE: 31 15:33:07 -1847.315241 0.003140 FIRE: 32 15:33:07 -1847.315246 0.004644 FIRE: 33 15:33:07 -1847.315247 0.004579 FIRE: 34 15:33:07 -1847.315249 0.004448 FIRE: 35 15:33:07 -1847.315251 0.004255 FIRE: 36 15:33:07 -1847.315253 0.004002 FIRE: 37 15:33:07 -1847.315256 0.003694 FIRE: 38 15:33:07 -1847.315260 0.003338 FIRE: 39 15:33:07 -1847.315263 0.002938 FIRE: 40 15:33:07 -1847.315268 0.002533 FIRE: 41 15:33:07 -1847.315272 0.002228 FIRE: 42 15:33:07 -1847.315276 0.001870 FIRE: 43 15:33:07 -1847.315281 0.001463 FIRE: 44 15:33:07 -1847.315285 0.001133 FIRE: 45 15:33:07 -1847.315288 0.000898 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673577 Iterations: 336 Function evaluations: 614 Current VFE: 1.6735770316918206 Energy of Supercell: -1853.2791488349912 Unrelaxed Cell Volume: 5084.645483750071 Current Relaxed Cell Volume: 5082.971608038989 Current Relaxation Volume: 1.6738757110824736 Current Cell: [[ 1.71938275e+01 0.00000000e+00 0.00000000e+00] [ 8.17112948e-06 1.71938270e+01 0.00000000e+00] [-4.85777052e-06 -2.72164958e-06 1.71938275e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:33:27 -1847.315574 0.001723 FIRE: 1 15:33:27 -1847.315575 0.001640 FIRE: 2 15:33:27 -1847.315577 0.001481 FIRE: 3 15:33:27 -1847.315579 0.001260 FIRE: 4 15:33:27 -1847.315582 0.000996 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673569 Iterations: 130 Function evaluations: 316 Current VFE: 1.673568505928415 Energy of Supercell: -1853.2791488349912 Unrelaxed Cell Volume: 5084.645483750071 Current Relaxed Cell Volume: 5082.967893305952 Current Relaxation Volume: 1.6775904441192324 Current Cell: [[ 1.71938238e+01 0.00000000e+00 0.00000000e+00] [ 8.12531108e-06 1.71938227e+01 0.00000000e+00] [-4.97861181e-06 -2.77549979e-06 1.71938230e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:33:38 -1847.315582 0.000998 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673569 Iterations: 138 Function evaluations: 310 Step Time Energy fmax FIRE: 0 15:33:48 -1847.315582 0.000998 FIRE: 1 15:33:48 -1847.315583 0.000969 FIRE: 2 15:33:48 -1847.315584 0.000913 FIRE: 3 15:33:48 -1847.315585 0.000831 FIRE: 4 15:33:48 -1847.315587 0.000728 FIRE: 5 15:33:48 -1847.315589 0.000633 FIRE: 6 15:33:48 -1847.315591 0.000525 FIRE: 7 15:33:48 -1847.315593 0.000407 FIRE: 8 15:33:48 -1847.315594 0.000267 FIRE: 9 15:33:48 -1847.315595 0.000117 FIRE: 10 15:33:48 -1847.315595 0.000104 FIRE: 11 15:33:48 -1847.315595 0.000103 FIRE: 12 15:33:48 -1847.315595 0.000099 FIRE: 13 15:33:48 -1847.315595 0.000095 FIRE: 14 15:33:48 -1847.315595 0.000088 FIRE: 15 15:33:48 -1847.315595 0.000080 FIRE: 16 15:33:48 -1847.315595 0.000072 FIRE: 17 15:33:48 -1847.315595 0.000062 FIRE: 18 15:33:48 -1847.315595 0.000051 FIRE: 19 15:33:48 -1847.315595 0.000041 FIRE: 20 15:33:48 -1847.315595 0.000029 Optimization terminated successfully. Current function value: 1.673555 Iterations: 175 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.6735553001415155 Vacancy Formation Energy (unrelaxed): 1.7672710195433865 Unrelaxed Cell Volume: 5084.645483750071 Relaxed Cell Volume: 5082.967893305952 Relaxation Volume: 1.6775904441192324 Relaxed Cell Vector: [17.193812615412256, 8.095364573995458e-06, 17.1938114395897, -5.073056411389342e-06, -2.820302712247444e-06, 17.193810989688547] Unrelaxed Cell Vector: [17.195714503526688, 0.0, 17.195714503526688, 0.0, 0.0, 17.195714503526688] Relaxed Cell: [[ 1.71938126e+01 0.00000000e+00 0.00000000e+00] [ 8.09536457e-06 1.71938114e+01 0.00000000e+00] [-5.07305641e-06 -2.82030271e-06 1.71938110e+01]] Unrelaxed Cell: [[17.1957145 0. 0. ] [ 0. 17.1957145 0. ] [ 0. 0. 17.1957145]] Supercell Size: 7 Unrelaxed Cell: [[20.06166692 0. 0. ] [ 0. 20.06166692 0. ] [ 0. 0. 20.06166692]] Unrelaxed Cell Vector: [20.061666920781136, 0.0, 20.061666920781136, 0.0, 0.0, 20.061666920781136] Unrelaxed Cell Energy: -2942.938648385651 Energy of Unrelaxed Cell With Vacancy: -2942.938648385651 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:34:02 -2936.881379 0.255871 FIRE: 1 15:34:02 -2936.889762 0.238634 FIRE: 2 15:34:02 -2936.904627 0.205444 FIRE: 3 15:34:02 -2936.922758 0.171361 FIRE: 4 15:34:02 -2936.940589 0.130955 FIRE: 5 15:34:02 -2936.955197 0.086639 FIRE: 6 15:34:02 -2936.964953 0.061321 FIRE: 7 15:34:02 -2936.969611 0.050318 FIRE: 8 15:34:02 -2936.969693 0.064920 FIRE: 9 15:34:02 -2936.969882 0.063275 FIRE: 10 15:34:02 -2936.970242 0.060036 FIRE: 11 15:34:02 -2936.970743 0.055312 FIRE: 12 15:34:02 -2936.971340 0.049260 FIRE: 13 15:34:02 -2936.971984 0.042092 FIRE: 14 15:34:02 -2936.972622 0.034067 FIRE: 15 15:34:02 -2936.973206 0.025494 FIRE: 16 15:34:03 -2936.973741 0.015815 FIRE: 17 15:34:03 -2936.974157 0.008275 FIRE: 18 15:34:03 -2936.974396 0.007261 FIRE: 19 15:34:03 -2936.974441 0.012571 FIRE: 20 15:34:03 -2936.974449 0.012337 FIRE: 21 15:34:03 -2936.974465 0.011873 FIRE: 22 15:34:03 -2936.974488 0.011188 FIRE: 23 15:34:03 -2936.974516 0.010298 FIRE: 24 15:34:03 -2936.974549 0.009219 FIRE: 25 15:34:03 -2936.974584 0.007978 FIRE: 26 15:34:03 -2936.974620 0.006603 FIRE: 27 15:34:03 -2936.974658 0.004968 FIRE: 28 15:34:03 -2936.974696 0.003798 FIRE: 29 15:34:03 -2936.974732 0.002802 FIRE: 30 15:34:03 -2936.974762 0.001805 FIRE: 31 15:34:03 -2936.974783 0.003145 FIRE: 32 15:34:03 -2936.974798 0.004691 FIRE: 33 15:34:03 -2936.974810 0.005558 FIRE: 34 15:34:03 -2936.974823 0.005598 FIRE: 35 15:34:03 -2936.974841 0.004750 FIRE: 36 15:34:03 -2936.974863 0.003073 FIRE: 37 15:34:03 -2936.974883 0.002230 FIRE: 38 15:34:03 -2936.974890 0.001474 FIRE: 39 15:34:03 -2936.974890 0.001390 FIRE: 40 15:34:03 -2936.974892 0.001227 FIRE: 41 15:34:03 -2936.974894 0.001000 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673573 Iterations: 314 Function evaluations: 594 Current VFE: 1.6735733281639114 Energy of Supercell: -2942.938648385651 Unrelaxed Cell Volume: 8074.2287079920125 Current Relaxed Cell Volume: 8072.542540651038 Current Relaxation Volume: 1.6861673409748619 Current Cell: [[ 2.00602705e+01 0.00000000e+00 0.00000000e+00] [ 4.63891063e-07 2.00602702e+01 0.00000000e+00] [ 4.06943183e-07 -5.24554966e-07 2.00602703e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:34:27 -2936.975077 0.001004 FIRE: 1 15:34:27 -2936.975078 0.000919 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673572 Iterations: 117 Function evaluations: 277 Current VFE: 1.6735719867242551 Energy of Supercell: -2942.938648385651 Unrelaxed Cell Volume: 8074.2287079920125 Current Relaxed Cell Volume: 8072.542698013493 Current Relaxation Volume: 1.6860099785199054 Current Cell: [[ 2.00602705e+01 0.00000000e+00 0.00000000e+00] [ 4.88023024e-07 2.00602704e+01 0.00000000e+00] [ 4.05686488e-07 -5.25379258e-07 2.00602704e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:34:38 -2936.975078 0.000919 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673572 Iterations: 101 Function evaluations: 253 Step Time Energy fmax FIRE: 0 15:34:48 -2936.975078 0.000919 FIRE: 1 15:34:48 -2936.975080 0.000847 FIRE: 2 15:34:48 -2936.975081 0.000722 FIRE: 3 15:34:48 -2936.975084 0.000594 FIRE: 4 15:34:48 -2936.975086 0.000472 FIRE: 5 15:34:48 -2936.975087 0.000338 FIRE: 6 15:34:48 -2936.975088 0.000353 FIRE: 7 15:34:48 -2936.975088 0.000401 FIRE: 8 15:34:48 -2936.975088 0.000398 FIRE: 9 15:34:48 -2936.975088 0.000388 FIRE: 10 15:34:48 -2936.975089 0.000367 FIRE: 11 15:34:48 -2936.975089 0.000338 FIRE: 12 15:34:48 -2936.975089 0.000300 FIRE: 13 15:34:48 -2936.975089 0.000255 FIRE: 14 15:34:48 -2936.975089 0.000208 FIRE: 15 15:34:48 -2936.975089 0.000174 FIRE: 16 15:34:48 -2936.975089 0.000134 FIRE: 17 15:34:48 -2936.975090 0.000133 FIRE: 18 15:34:48 -2936.975090 0.000120 FIRE: 19 15:34:48 -2936.975090 0.000118 FIRE: 20 15:34:48 -2936.975090 0.000116 Optimization terminated successfully. Current function value: 1.673561 Iterations: 169 Function evaluations: 408 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.6735607415744198 Vacancy Formation Energy (unrelaxed): 1.7672710195879517 Unrelaxed Cell Volume: 8074.2287079920125 Relaxed Cell Volume: 8072.542698013493 Relaxation Volume: 1.6860099785199054 Relaxed Cell Vector: [20.0602695984544, 4.971385265372081e-07, 20.06026933239582, 4.1060949385460437e-07, -5.334507166724072e-07, 20.060270519008924] Unrelaxed Cell Vector: [20.061666920781136, 0.0, 20.061666920781136, 0.0, 0.0, 20.061666920781136] Relaxed Cell: [[ 2.00602696e+01 0.00000000e+00 0.00000000e+00] [ 4.97138527e-07 2.00602693e+01 0.00000000e+00] [ 4.10609494e-07 -5.33450717e-07 2.00602705e+01]] Unrelaxed Cell: [[20.06166692 0. 0. ] [ 0. 20.06166692 0. ] [ 0. 0. 20.06166692]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.767271019540658, 1.7672710195433865, 1.7672710195879517] Formation Energy By Size: [1.6736090579677239, 1.6735553001415155, 1.6735607415744198] Relaxation Volume By Size: [1.6819729206399643, 1.6775904441192324, 1.6860099785199054] [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: [1.76727102 1.76727102] Fitting Results: (array([ 1.76727102e+00, -8.09463756e-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: [1.67360906 1.6735553 ] Fitting Results: (array([1.67348146, 0.01595012]), 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: [1.68197292 1.67759044] Fitting Results: (array([1.67157056, 1.30029523]), 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: [1.76727102 1.76727102] Fitting Results: (array([ 1.76727102e+00, -2.59978154e-08]), 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: [1.6735553 1.67356074] Fitting Results: (array([ 1.67357 , -0.00317437]), 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: [1.67759044 1.68600998] Fitting Results: (array([ 1.70032982, -4.91170445]), 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: [1.76727102 1.76727102 1.76727102] Fitting Results: (array([ 1.76727102e+00, -8.12079882e-09]), array([5.27452639e-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: [1.67360906 1.6735553 1.67356074] Fitting Results: (array([1.67352115, 0.01039897]), array([3.04058131e-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: [1.68197292 1.67759044 1.68600998] Fitting Results: (array([ 1.68446326, -0.5028246 ]), array([3.20803865e-05]), 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: [1.76727102 1.76727102 1.76727102] Fitting Results: (array([ 1.76727102e+00, -1.61091249e-07, 6.52115151e-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: [1.67360906 1.6735553 1.67356074] Fitting Results: (array([ 1.67366282, -0.10574432, 0.49512045]), 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: [1.68197292 1.67759044 1.68600998] Fitting Results: (array([ 1.73048065, -38.22837685, 160.82455259]), 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: [1.76727102 1.76727102 1.76727102] Fitting Results: (array([ 1.76727102e+00, -8.76238803e-08, 1.52872511e-06]), 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: [1.67360906 1.6735553 1.67356074] Fitting Results: (array([ 1.67363735, -0.04996399, 1.16068929]), 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: [1.68197292 1.67759044 1.68600998] Fitting Results: (array([ 1.72220736, -20.10986406, 377.01398536]), 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: [1.76727102 1.76727102 1.76727102] Fitting Results: (array([ 1.76727102e+00, -6.33759314e-08, 4.95394297e-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: [1.67360906 1.6735553 1.67356074] Fitting Results: (array([ 1.67362076, -0.03155366, 3.76129658]), 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: [1.68197292 1.67759044 1.68600998] Fitting Results: (array([ 1.71682022, -14.1298381 , 1221.7407623 ]), 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: [[1.7672710195471344, 1.7672710196637476], [1.7672710195994121], [1.7672710197860038], [1.767271019752457], [1.7672710197306138]] Formation Energy Fits By Size: [[1.673481456973647, 1.6735699962949497], [1.673521148936396], [1.6736628197769605], [1.673637349307644], [1.673620764254413]] Relaxation Volume Fits By Size: [[1.6715705587885572, 1.7003298165556955], [1.6844632642121253], [1.7304806513115667], [1.7222073577991523], [1.7168202166515323]] [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" 1.7672710196637476 "source-unit" "eV" "source-std-uncert-value" 1.124514983596847e-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" 2.865952417254448 "source-unit" "angstrom" } "host-b" { "source-value" 2.865952417254448 "source-unit" "angstrom" } "host-c" { "source-value" 2.865952417254448 "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" 4.289998029714686 "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" 2.865952417254448 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.865952417254448 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.865952417254448 "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" 1.6735699962949497 "source-unit" "eV" "source-std-uncert-value" 9.350215081710596e-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" 2.865952417254448 "source-unit" "angstrom" } "host-b" { "source-value" 2.865952417254448 "source-unit" "angstrom" } "host-c" { "source-value" 2.865952417254448 "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" 4.289998029714686 "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" 2.865952417254448 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.865952417254448 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.865952417254448 "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" 1.7003298165556955 "source-unit" "angstrom^3" "source-std-uncert-value" 0.03016021358229627 } "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" 2.865952417254448 "source-unit" "angstrom" } "host-b" { "source-value" 2.865952417254448 "source-unit" "angstrom" } "host-c" { "source-value" 2.865952417254448 "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" ] } } ]