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_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_006 [2.855324655771256] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.27662328 0. 0. ] [ 0. 14.27662328 0. ] [ 0. 0. 14.27662328]] Unrelaxed Cell Vector: [14.27662327885628, 0.0, 14.27662327885628, 0.0, 0.0, 14.27662327885628] Unrelaxed Cell Energy: -1030.6087751834787 Energy of Unrelaxed Cell With Vacancy: -1030.6087751834787 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:52:25 -1024.649981 0.377922 FIRE: 1 16:52:25 -1024.662344 0.350112 FIRE: 2 16:52:25 -1024.683676 0.297274 FIRE: 3 16:52:25 -1024.708478 0.224924 FIRE: 4 16:52:25 -1024.731202 0.141402 FIRE: 5 16:52:25 -1024.748302 0.098488 FIRE: 6 16:52:25 -1024.758990 0.089712 FIRE: 7 16:52:25 -1024.763985 0.066541 FIRE: 8 16:52:25 -1024.764220 0.089596 FIRE: 9 16:52:25 -1024.764609 0.087262 FIRE: 10 16:52:25 -1024.765349 0.082657 FIRE: 11 16:52:25 -1024.766365 0.075905 FIRE: 12 16:52:25 -1024.767558 0.067197 FIRE: 13 16:52:25 -1024.768812 0.056783 FIRE: 14 16:52:25 -1024.770008 0.044981 FIRE: 15 16:52:25 -1024.771041 0.032183 FIRE: 16 16:52:25 -1024.771896 0.017475 FIRE: 17 16:52:25 -1024.772424 0.011752 FIRE: 18 16:52:25 -1024.772536 0.013738 FIRE: 19 16:52:25 -1024.772546 0.013517 FIRE: 20 16:52:25 -1024.772564 0.013080 FIRE: 21 16:52:25 -1024.772591 0.012433 FIRE: 22 16:52:25 -1024.772624 0.011588 FIRE: 23 16:52:25 -1024.772662 0.010562 FIRE: 24 16:52:25 -1024.772703 0.009371 FIRE: 25 16:52:25 -1024.772743 0.008041 FIRE: 26 16:52:25 -1024.772787 0.006438 FIRE: 27 16:52:25 -1024.772829 0.004557 FIRE: 28 16:52:25 -1024.772866 0.003159 FIRE: 29 16:52:25 -1024.772892 0.002473 FIRE: 30 16:52:25 -1024.772904 0.003445 FIRE: 31 16:52:25 -1024.772904 0.004216 FIRE: 32 16:52:25 -1024.772904 0.004166 FIRE: 33 16:52:25 -1024.772906 0.004066 FIRE: 34 16:52:25 -1024.772908 0.003918 FIRE: 35 16:52:25 -1024.772911 0.003725 FIRE: 36 16:52:25 -1024.772914 0.003488 FIRE: 37 16:52:25 -1024.772917 0.003231 FIRE: 38 16:52:25 -1024.772921 0.002966 FIRE: 39 16:52:25 -1024.772924 0.002643 FIRE: 40 16:52:25 -1024.772928 0.002254 FIRE: 41 16:52:25 -1024.772932 0.001798 FIRE: 42 16:52:25 -1024.772936 0.001278 FIRE: 43 16:52:25 -1024.772938 0.000772 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712048 Iterations: 269 Function evaluations: 522 Current VFE: 1.7120478534779977 Energy of Supercell: -1030.6087751834787 Unrelaxed Cell Volume: 2909.88951371508 Current Relaxed Cell Volume: 2907.2153924706954 Current Relaxation Volume: 2.6741212443844233 Current Cell: [[1.42722483e+01 0.00000000e+00 0.00000000e+00] [6.20989421e-05 1.42722487e+01 0.00000000e+00] [4.00847074e-05 3.81327866e-05 1.42722489e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:52:27 -1024.774292 0.003349 FIRE: 1 16:52:27 -1024.774294 0.003094 FIRE: 2 16:52:27 -1024.774297 0.002612 FIRE: 3 16:52:27 -1024.774300 0.001964 FIRE: 4 16:52:27 -1024.774303 0.001345 FIRE: 5 16:52:27 -1024.774306 0.001257 FIRE: 6 16:52:27 -1024.774309 0.001048 FIRE: 7 16:52:27 -1024.774311 0.000891 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712029 Iterations: 302 Function evaluations: 562 Current VFE: 1.7120292290724137 Energy of Supercell: -1030.6087751834787 Unrelaxed Cell Volume: 2909.88951371508 Current Relaxed Cell Volume: 2907.198792797381 Current Relaxation Volume: 2.6907209176988545 Current Cell: [[ 1.42722226e+01 0.00000000e+00 0.00000000e+00] [ 1.34361359e-05 1.42722225e+01 0.00000000e+00] [-5.66303245e-06 4.67046583e-05 1.42722194e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:52:31 -1024.774311 0.000886 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712029 Iterations: 184 Function evaluations: 377 Step Time Energy fmax FIRE: 0 16:52:32 -1024.774311 0.000886 FIRE: 1 16:52:32 -1024.774311 0.000781 FIRE: 2 16:52:32 -1024.774311 0.000584 FIRE: 3 16:52:32 -1024.774312 0.000397 FIRE: 4 16:52:32 -1024.774312 0.000305 FIRE: 5 16:52:32 -1024.774312 0.000478 FIRE: 6 16:52:32 -1024.774312 0.000564 FIRE: 7 16:52:32 -1024.774313 0.000548 FIRE: 8 16:52:32 -1024.774313 0.000413 FIRE: 9 16:52:32 -1024.774313 0.000199 FIRE: 10 16:52:32 -1024.774313 0.000192 FIRE: 11 16:52:32 -1024.774313 0.000180 FIRE: 12 16:52:32 -1024.774313 0.000161 FIRE: 13 16:52:32 -1024.774313 0.000138 FIRE: 14 16:52:32 -1024.774313 0.000110 FIRE: 15 16:52:32 -1024.774313 0.000078 FIRE: 16 16:52:32 -1024.774313 0.000044 FIRE: 17 16:52:32 -1024.774313 0.000033 FIRE: 18 16:52:32 -1024.774313 0.000052 FIRE: 19 16:52:32 -1024.774313 0.000052 FIRE: 20 16:52:32 -1024.774313 0.000051 Optimization terminated successfully. Current function value: 1.712027 Iterations: 335 Function evaluations: 640 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7120272549248057 Vacancy Formation Energy (unrelaxed): 1.836359399452931 Unrelaxed Cell Volume: 2909.88951371508 Relaxed Cell Volume: 2907.198792797381 Relaxation Volume: 2.6907209176988545 Relaxed Cell Vector: [14.272216967443413, -6.970873054801598e-07, 14.27221977855981, -2.211086503435123e-06, 5.664877148358872e-07, 14.272219609088095] Unrelaxed Cell Vector: [14.27662327885628, 0.0, 14.27662327885628, 0.0, 0.0, 14.27662327885628] Relaxed Cell: [[ 1.42722170e+01 0.00000000e+00 0.00000000e+00] [-6.97087305e-07 1.42722198e+01 0.00000000e+00] [-2.21108650e-06 5.66487715e-07 1.42722196e+01]] Unrelaxed Cell: [[14.27662328 0. 0. ] [ 0. 14.27662328 0. ] [ 0. 0. 14.27662328]] Supercell Size: 6 Unrelaxed Cell: [[17.13194793 0. 0. ] [ 0. 17.13194793 0. ] [ 0. 0. 17.13194793]] Unrelaxed Cell Vector: [17.131947934627537, 0.0, 17.131947934627537, 0.0, 0.0, 17.131947934627537] Unrelaxed Cell Energy: -1780.8919635164723 Energy of Unrelaxed Cell With Vacancy: -1780.8919635164723 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:52:35 -1774.933169 0.377922 FIRE: 1 16:52:35 -1774.945532 0.350112 FIRE: 2 16:52:35 -1774.966864 0.297274 FIRE: 3 16:52:35 -1774.991666 0.224924 FIRE: 4 16:52:35 -1775.014391 0.141403 FIRE: 5 16:52:35 -1775.031492 0.098489 FIRE: 6 16:52:35 -1775.042182 0.089718 FIRE: 7 16:52:35 -1775.047181 0.066538 FIRE: 8 16:52:35 -1775.047419 0.089577 FIRE: 9 16:52:35 -1775.047809 0.087243 FIRE: 10 16:52:35 -1775.048550 0.082637 FIRE: 11 16:52:35 -1775.049568 0.075886 FIRE: 12 16:52:35 -1775.050764 0.067177 FIRE: 13 16:52:35 -1775.052024 0.056764 FIRE: 14 16:52:35 -1775.053230 0.044965 FIRE: 15 16:52:35 -1775.054277 0.032176 FIRE: 16 16:52:35 -1775.055154 0.017491 FIRE: 17 16:52:35 -1775.055721 0.011913 FIRE: 18 16:52:35 -1775.055896 0.013689 FIRE: 19 16:52:35 -1775.055908 0.013470 FIRE: 20 16:52:35 -1775.055930 0.013036 FIRE: 21 16:52:35 -1775.055962 0.012394 FIRE: 22 16:52:35 -1775.056002 0.011556 FIRE: 23 16:52:35 -1775.056049 0.010539 FIRE: 24 16:52:35 -1775.056099 0.009363 FIRE: 25 16:52:35 -1775.056152 0.008052 FIRE: 26 16:52:35 -1775.056209 0.006481 FIRE: 27 16:52:35 -1775.056269 0.004649 FIRE: 28 16:52:35 -1775.056328 0.003597 FIRE: 29 16:52:35 -1775.056380 0.002889 FIRE: 30 16:52:35 -1775.056422 0.003937 FIRE: 31 16:52:35 -1775.056452 0.004740 FIRE: 32 16:52:35 -1775.056476 0.005623 FIRE: 33 16:52:35 -1775.056496 0.006077 FIRE: 34 16:52:35 -1775.056519 0.005670 FIRE: 35 16:52:35 -1775.056541 0.004371 FIRE: 36 16:52:35 -1775.056557 0.002311 FIRE: 37 16:52:35 -1775.056556 0.002407 FIRE: 38 16:52:35 -1775.056557 0.002337 FIRE: 39 16:52:35 -1775.056560 0.002200 FIRE: 40 16:52:35 -1775.056564 0.002002 FIRE: 41 16:52:35 -1775.056569 0.001752 FIRE: 42 16:52:35 -1775.056574 0.001546 FIRE: 43 16:52:35 -1775.056579 0.001470 FIRE: 44 16:52:35 -1775.056583 0.001366 FIRE: 45 16:52:35 -1775.056587 0.001211 FIRE: 46 16:52:35 -1775.056591 0.000987 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712147 Iterations: 274 Function evaluations: 544 Current VFE: 1.7121467114197912 Energy of Supercell: -1780.8919635164723 Unrelaxed Cell Volume: 5028.289079699662 Current Relaxed Cell Volume: 5025.606119262795 Current Relaxation Volume: 2.6829604368667788 Current Cell: [[ 1.71288997e+01 0.00000000e+00 0.00000000e+00] [-1.18931865e-05 1.71289003e+01 0.00000000e+00] [ 3.54056302e-06 -2.95389151e-06 1.71289010e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:52:38 -1775.057382 0.001825 FIRE: 1 16:52:38 -1775.057383 0.001728 FIRE: 2 16:52:38 -1775.057384 0.001537 FIRE: 3 16:52:38 -1775.057386 0.001264 FIRE: 4 16:52:38 -1775.057387 0.000924 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712141 Iterations: 137 Function evaluations: 313 Current VFE: 1.712140963937145 Energy of Supercell: -1780.8919635164723 Unrelaxed Cell Volume: 5028.289079699662 Current Relaxed Cell Volume: 5025.602418309601 Current Relaxation Volume: 2.68666139006109 Current Cell: [[ 1.71288950e+01 0.00000000e+00 0.00000000e+00] [-1.16552884e-05 1.71288963e+01 0.00000000e+00] [ 3.64176806e-06 -2.99123718e-06 1.71288971e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:52:40 -1775.057387 0.000926 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712141 Iterations: 158 Function evaluations: 352 Step Time Energy fmax FIRE: 0 16:52:42 -1775.057387 0.000926 FIRE: 1 16:52:42 -1775.057388 0.000877 FIRE: 2 16:52:42 -1775.057388 0.000780 FIRE: 3 16:52:42 -1775.057389 0.000641 FIRE: 4 16:52:42 -1775.057389 0.000471 FIRE: 5 16:52:42 -1775.057390 0.000297 FIRE: 6 16:52:42 -1775.057390 0.000173 FIRE: 7 16:52:42 -1775.057391 0.000107 FIRE: 8 16:52:42 -1775.057391 0.000261 FIRE: 9 16:52:42 -1775.057391 0.000257 FIRE: 10 16:52:42 -1775.057391 0.000249 FIRE: 11 16:52:42 -1775.057391 0.000237 FIRE: 12 16:52:42 -1775.057391 0.000221 FIRE: 13 16:52:42 -1775.057391 0.000202 FIRE: 14 16:52:42 -1775.057391 0.000180 FIRE: 15 16:52:42 -1775.057391 0.000155 FIRE: 16 16:52:42 -1775.057391 0.000126 FIRE: 17 16:52:42 -1775.057391 0.000093 FIRE: 18 16:52:42 -1775.057391 0.000056 FIRE: 19 16:52:42 -1775.057391 0.000028 FIRE: 20 16:52:42 -1775.057391 0.000026 Optimization terminated successfully. Current function value: 1.712138 Iterations: 195 Function evaluations: 450 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.712137743172434 Vacancy Formation Energy (unrelaxed): 1.8363593994351959 Unrelaxed Cell Volume: 5028.289079699662 Relaxed Cell Volume: 5025.602418309601 Relaxation Volume: 2.68666139006109 Relaxed Cell Vector: [17.128892008047274, -1.1178913129500575e-05, 17.128892451329936, 3.7117281635080484e-06, -3.1060647275751585e-06, 17.128893253747528] Unrelaxed Cell Vector: [17.131947934627537, 0.0, 17.131947934627537, 0.0, 0.0, 17.131947934627537] Relaxed Cell: [[ 1.71288920e+01 0.00000000e+00 0.00000000e+00] [-1.11789131e-05 1.71288925e+01 0.00000000e+00] [ 3.71172816e-06 -3.10606473e-06 1.71288933e+01]] Unrelaxed Cell: [[17.13194793 0. 0. ] [ 0. 17.13194793 0. ] [ 0. 0. 17.13194793]] Supercell Size: 7 Unrelaxed Cell: [[19.98727259 0. 0. ] [ 0. 19.98727259 0. ] [ 0. 0. 19.98727259]] Unrelaxed Cell Vector: [19.987272590398792, 0.0, 19.987272590398792, 0.0, 0.0, 19.987272590398792] Unrelaxed Cell Energy: -2827.9904791016966 Energy of Unrelaxed Cell With Vacancy: -2827.9904791016966 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:52:45 -2822.031685 0.377922 FIRE: 1 16:52:45 -2822.044048 0.350112 FIRE: 2 16:52:45 -2822.065380 0.297274 FIRE: 3 16:52:45 -2822.090182 0.224924 FIRE: 4 16:52:45 -2822.112906 0.141403 FIRE: 5 16:52:45 -2822.130008 0.098489 FIRE: 6 16:52:45 -2822.140698 0.089718 FIRE: 7 16:52:45 -2822.145697 0.066538 FIRE: 8 16:52:45 -2822.145936 0.089577 FIRE: 9 16:52:45 -2822.146325 0.087243 FIRE: 10 16:52:45 -2822.147066 0.082637 FIRE: 11 16:52:45 -2822.148085 0.075885 FIRE: 12 16:52:45 -2822.149281 0.067176 FIRE: 13 16:52:45 -2822.150541 0.056763 FIRE: 14 16:52:45 -2822.151748 0.044964 FIRE: 15 16:52:45 -2822.152797 0.032176 FIRE: 16 16:52:45 -2822.153676 0.017494 FIRE: 17 16:52:45 -2822.154248 0.011924 FIRE: 18 16:52:45 -2822.154433 0.013680 FIRE: 19 16:52:45 -2822.154445 0.013461 FIRE: 20 16:52:45 -2822.154468 0.013027 FIRE: 21 16:52:45 -2822.154501 0.012386 FIRE: 22 16:52:45 -2822.154542 0.011549 FIRE: 23 16:52:45 -2822.154590 0.010534 FIRE: 24 16:52:45 -2822.154643 0.009359 FIRE: 25 16:52:45 -2822.154698 0.008052 FIRE: 26 16:52:45 -2822.154760 0.006486 FIRE: 27 16:52:45 -2822.154824 0.004663 FIRE: 28 16:52:45 -2822.154889 0.003849 FIRE: 29 16:52:45 -2822.154949 0.002988 FIRE: 30 16:52:45 -2822.155001 0.003978 FIRE: 31 16:52:45 -2822.155047 0.004817 FIRE: 32 16:52:45 -2822.155088 0.005706 FIRE: 33 16:52:45 -2822.155130 0.006221 FIRE: 34 16:52:45 -2822.155177 0.005855 FIRE: 35 16:52:45 -2822.155227 0.004552 FIRE: 36 16:52:45 -2822.155268 0.002422 FIRE: 37 16:52:45 -2822.155286 0.002709 FIRE: 38 16:52:45 -2822.155287 0.002633 FIRE: 39 16:52:45 -2822.155289 0.002483 FIRE: 40 16:52:45 -2822.155292 0.002267 FIRE: 41 16:52:45 -2822.155296 0.001994 FIRE: 42 16:52:45 -2822.155300 0.001677 FIRE: 43 16:52:45 -2822.155304 0.001341 FIRE: 44 16:52:45 -2822.155307 0.001254 FIRE: 45 16:52:45 -2822.155310 0.001117 FIRE: 46 16:52:45 -2822.155312 0.000909 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712234 Iterations: 225 Function evaluations: 456 Current VFE: 1.712233821330301 Energy of Supercell: -2827.9904791016966 Unrelaxed Cell Volume: 7984.736825634186 Current Relaxed Cell Volume: 7982.056623283968 Current Relaxation Volume: 2.680202350217769 Current Cell: [[1.99850346e+01 0.00000000e+00 0.00000000e+00] [2.82561975e-05 1.99850375e+01 0.00000000e+00] [4.07282914e-05 2.53823257e-05 1.99850358e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:52:49 -2822.155810 0.001312 FIRE: 1 16:52:49 -2822.155811 0.001271 FIRE: 2 16:52:49 -2822.155812 0.001188 FIRE: 3 16:52:49 -2822.155813 0.001060 FIRE: 4 16:52:49 -2822.155814 0.000884 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712230 Iterations: 214 Function evaluations: 425 Current VFE: 1.7122300282499054 Energy of Supercell: -2827.9904791016966 Unrelaxed Cell Volume: 7984.736825634186 Current Relaxed Cell Volume: 7982.052917329702 Current Relaxation Volume: 2.683908304484248 Current Cell: [[ 1.99850333e+01 0.00000000e+00 0.00000000e+00] [-6.00364378e-06 1.99850337e+01 0.00000000e+00] [-3.08461285e-07 1.18172647e-05 1.99850317e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:52:53 -2822.155814 0.000888 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712230 Iterations: 139 Function evaluations: 323 Step Time Energy fmax FIRE: 0 16:52:55 -2822.155814 0.000887 FIRE: 1 16:52:55 -2822.155814 0.000845 FIRE: 2 16:52:55 -2822.155814 0.000762 FIRE: 3 16:52:55 -2822.155815 0.000644 FIRE: 4 16:52:55 -2822.155815 0.000499 FIRE: 5 16:52:55 -2822.155816 0.000337 FIRE: 6 16:52:55 -2822.155816 0.000172 FIRE: 7 16:52:55 -2822.155816 0.000088 FIRE: 8 16:52:55 -2822.155817 0.000129 FIRE: 9 16:52:55 -2822.155817 0.000236 FIRE: 10 16:52:55 -2822.155817 0.000231 FIRE: 11 16:52:55 -2822.155817 0.000223 FIRE: 12 16:52:55 -2822.155817 0.000211 FIRE: 13 16:52:55 -2822.155817 0.000194 FIRE: 14 16:52:55 -2822.155817 0.000175 FIRE: 15 16:52:55 -2822.155817 0.000152 FIRE: 16 16:52:55 -2822.155817 0.000127 FIRE: 17 16:52:55 -2822.155817 0.000102 FIRE: 18 16:52:55 -2822.155817 0.000077 FIRE: 19 16:52:55 -2822.155817 0.000048 FIRE: 20 16:52:55 -2822.155817 0.000020 Optimization terminated successfully. Current function value: 1.712227 Iterations: 220 Function evaluations: 496 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.712227122067361 Vacancy Formation Energy (unrelaxed): 1.8363593994458824 Unrelaxed Cell Volume: 7984.736825634186 Relaxed Cell Volume: 7982.052917329702 Relaxation Volume: 2.683908304484248 Relaxed Cell Vector: [19.985028949409458, -6.06385675571383e-06, 19.98502924536007, -4.206952226974003e-07, -8.397117372984679e-07, 19.985030224203236] Unrelaxed Cell Vector: [19.987272590398792, 0.0, 19.987272590398792, 0.0, 0.0, 19.987272590398792] Relaxed Cell: [[ 1.99850289e+01 0.00000000e+00 0.00000000e+00] [-6.06385676e-06 1.99850292e+01 0.00000000e+00] [-4.20695223e-07 -8.39711737e-07 1.99850302e+01]] Unrelaxed Cell: [[19.98727259 0. 0. ] [ 0. 19.98727259 0. ] [ 0. 0. 19.98727259]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.836359399452931, 1.8363593994351959, 1.8363593994458824] Formation Energy By Size: [1.7120272549248057, 1.712137743172434, 1.712227122067361] Relaxation Volume By Size: [2.6907209176988545, 2.68666139006109, 2.683908304484248] [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: [1.8363594 1.8363594] Fitting Results: (array([1.83635940e+00, 5.26198026e-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: [1.71202725 1.71213774] Fitting Results: (array([ 1.71228951, -0.03278223]), 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: [2.69072092 2.68666139] Fitting Results: (array([2.68108512, 1.20447523]), 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: [1.8363594 1.8363594] Fitting Results: (array([ 1.83635940e+00, -6.23447097e-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: [1.71213774 1.71222712] Fitting Results: (array([ 1.71237914, -0.05214097]), 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: [2.68666139 2.6839083 ] Fitting Results: (array([2.67922589, 1.60606775]), 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: [1.8363594 1.8363594 1.8363594] Fitting Results: (array([1.83635940e+00, 1.92513442e-09]), array([1.09873956e-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: [1.71202725 1.71213774 1.71222712] Fitting Results: (array([ 1.71232969, -0.03840137]), array([3.11552449e-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: [2.69072092 2.68666139 2.6839083 ] Fitting Results: (array([2.68025163, 1.32104308]), array([1.34075049e-07]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.8363594 1.8363594 1.8363594] Fitting Results: (array([ 1.83635940e+00, -6.78921883e-08, 2.97632215e-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: [1.71202725 1.71213774 1.71222712] Fitting Results: (array([ 1.7124731 , -0.15596728, 0.50118509]), 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: [2.69072092 2.68666139 2.6839083 ] Fitting Results: (array([ 2.6772767 , 3.75991949, -10.39696396]), 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: [1.8363594 1.8363594 1.8363594] Fitting Results: (array([ 1.83635940e+00, -3.43609083e-08, 6.97726223e-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: [1.71202725 1.71213774 1.71222712] Fitting Results: (array([ 1.71244731, -0.09950371, 1.17490635]), 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: [2.69072092 2.68666139 2.6839083 ] Fitting Results: (array([ 2.67781155, 2.58859632, -24.37314923]), 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: [1.8363594 1.8363594 1.8363594] Fitting Results: (array([ 1.83635940e+00, -2.32938894e-08, 2.26103169e-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: [1.71202725 1.71213774 1.71222712] Fitting Results: (array([ 1.71243053, -0.08086787, 3.80736798]), 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: [2.69072092 2.68666139 2.6839083 ] Fitting Results: (array([ 2.67815982, 2.20200041, -78.98293187]), 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: [[1.8363593994108351, 1.8363593994640586], [1.836359399434695], [1.836359399519857], [1.836359399504546], [1.8363593994945768]] Formation Energy Fits By Size: [[1.7122895127433528, 1.7123791365658199], [1.7123296908853398], [1.7124730970248567], [1.7124473145726473], [1.7124305263722799]] Relaxation Volume Fits By Size: [[2.681085115833392, 2.679225891219698], [2.6802516299536565], [2.677276704124697], [2.6778115548868113], [2.6781598220604717]] [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" 1.8363593994640586 "source-unit" "eV" "source-std-uncert-value" 2.9061825449288953e-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" 2.855324655771256 "source-unit" "angstrom" } "host-b" { "source-value" 2.855324655771256 "source-unit" "angstrom" } "host-c" { "source-value" 2.855324655771256 "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" 4.122435100732802 "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" 2.855324655771256 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855324655771256 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855324655771256 "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" 1.7123791365658199 "source-unit" "eV" "source-std-uncert-value" 9.400539218257806e-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" 2.855324655771256 "source-unit" "angstrom" } "host-b" { "source-value" 2.855324655771256 "source-unit" "angstrom" } "host-c" { "source-value" 2.855324655771256 "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" 4.122435100732802 "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" 2.855324655771256 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855324655771256 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855324655771256 "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" 2.679225891219698 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004545255394139701 } "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" 2.855324655771256 "source-unit" "angstrom" } "host-b" { "source-value" 2.855324655771256 "source-unit" "angstrom" } "host-c" { "source-value" 2.855324655771256 "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" ] } } ]