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_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006 [2.855312585830688] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.27656293 0. 0. ] [ 0. 14.27656293 0. ] [ 0. 0. 14.27656293]] Unrelaxed Cell Vector: [14.27656292915344, 0.0, 14.27656292915344, 0.0, 0.0, 14.27656292915344] Unrelaxed Cell Energy: -1003.2455766576516 Energy of Unrelaxed Cell With Vacancy: -1003.2455766576516 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:19:03 -997.395736 0.351196 FIRE: 1 18:19:03 -997.406749 0.326588 FIRE: 2 18:19:03 -997.425897 0.280049 FIRE: 3 18:19:03 -997.448505 0.216710 FIRE: 4 18:19:03 -997.469783 0.143717 FIRE: 5 18:19:03 -997.486409 0.088586 FIRE: 6 18:19:03 -997.497246 0.082638 FIRE: 7 18:19:03 -997.502618 0.062148 FIRE: 8 18:19:03 -997.503304 0.075114 FIRE: 9 18:19:03 -997.503617 0.073223 FIRE: 10 18:19:03 -997.504214 0.069492 FIRE: 11 18:19:03 -997.505037 0.064015 FIRE: 12 18:19:03 -997.506008 0.056937 FIRE: 13 18:19:03 -997.507035 0.048451 FIRE: 14 18:19:03 -997.508026 0.038802 FIRE: 15 18:19:03 -997.508895 0.028291 FIRE: 16 18:19:03 -997.509631 0.016121 FIRE: 17 18:19:03 -997.510114 0.008621 FIRE: 18 18:19:03 -997.510257 0.010380 FIRE: 19 18:19:03 -997.510265 0.010222 FIRE: 20 18:19:03 -997.510279 0.009907 FIRE: 21 18:19:03 -997.510299 0.009442 FIRE: 22 18:19:03 -997.510324 0.008834 FIRE: 23 18:19:03 -997.510354 0.008094 FIRE: 24 18:19:03 -997.510385 0.007237 FIRE: 25 18:19:03 -997.510417 0.006278 FIRE: 26 18:19:03 -997.510452 0.005123 FIRE: 27 18:19:03 -997.510487 0.003765 FIRE: 28 18:19:03 -997.510519 0.002990 FIRE: 29 18:19:03 -997.510544 0.002502 FIRE: 30 18:19:03 -997.510560 0.003406 FIRE: 31 18:19:03 -997.510566 0.004030 FIRE: 32 18:19:03 -997.510567 0.003993 FIRE: 33 18:19:03 -997.510568 0.003920 FIRE: 34 18:19:03 -997.510569 0.003812 FIRE: 35 18:19:03 -997.510571 0.003670 FIRE: 36 18:19:03 -997.510574 0.003495 FIRE: 37 18:19:03 -997.510576 0.003291 FIRE: 38 18:19:03 -997.510579 0.003059 FIRE: 39 18:19:03 -997.510582 0.002775 FIRE: 40 18:19:03 -997.510586 0.002433 FIRE: 41 18:19:03 -997.510589 0.002031 FIRE: 42 18:19:03 -997.510592 0.001570 FIRE: 43 18:19:03 -997.510595 0.001063 FIRE: 44 18:19:03 -997.510598 0.000994 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720794 Iterations: 384 Function evaluations: 694 Current VFE: 1.7207940032217266 Energy of Supercell: -1003.2455766576516 Unrelaxed Cell Volume: 2909.8526120846973 Current Relaxed Cell Volume: 2907.33179770558 Current Relaxation Volume: 2.5208143791173825 Current Cell: [[ 1.42724404e+01 0.00000000e+00 0.00000000e+00] [ 1.52496889e-05 1.42724369e+01 0.00000000e+00] [-3.58892128e-06 7.66416198e-06 1.42724400e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:19:09 -997.511800 0.003590 FIRE: 1 18:19:09 -997.511802 0.003318 FIRE: 2 18:19:09 -997.511805 0.002805 FIRE: 3 18:19:09 -997.511809 0.002112 FIRE: 4 18:19:09 -997.511812 0.001353 FIRE: 5 18:19:09 -997.511815 0.001351 FIRE: 6 18:19:09 -997.511818 0.001208 FIRE: 7 18:19:09 -997.511820 0.000935 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720775 Iterations: 171 Function evaluations: 356 Current VFE: 1.7207745224425253 Energy of Supercell: -1003.2455766576516 Unrelaxed Cell Volume: 2909.8526120846973 Current Relaxed Cell Volume: 2907.3142466055774 Current Relaxation Volume: 2.538365479119875 Current Cell: [[ 1.42724114e+01 0.00000000e+00 0.00000000e+00] [ 1.50709883e-05 1.42724102e+01 0.00000000e+00] [-3.69908721e-06 7.68506687e-06 1.42724096e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:19:12 -997.511820 0.000929 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720775 Iterations: 185 Function evaluations: 390 Step Time Energy fmax FIRE: 0 18:19:15 -997.511820 0.000929 FIRE: 1 18:19:15 -997.511820 0.000831 FIRE: 2 18:19:15 -997.511821 0.000684 FIRE: 3 18:19:15 -997.511821 0.000488 FIRE: 4 18:19:15 -997.511821 0.000319 FIRE: 5 18:19:15 -997.511822 0.000524 FIRE: 6 18:19:15 -997.511822 0.000634 FIRE: 7 18:19:15 -997.511822 0.000629 FIRE: 8 18:19:15 -997.511822 0.000497 FIRE: 9 18:19:15 -997.511822 0.000244 FIRE: 10 18:19:15 -997.511822 0.000179 FIRE: 11 18:19:15 -997.511822 0.000173 FIRE: 12 18:19:15 -997.511822 0.000162 FIRE: 13 18:19:15 -997.511822 0.000147 FIRE: 14 18:19:15 -997.511822 0.000127 FIRE: 15 18:19:15 -997.511822 0.000104 FIRE: 16 18:19:15 -997.511822 0.000079 FIRE: 17 18:19:15 -997.511822 0.000089 FIRE: 18 18:19:15 -997.511822 0.000095 FIRE: 19 18:19:15 -997.511822 0.000092 FIRE: 20 18:19:15 -997.511822 0.000077 Optimization terminated successfully. Current function value: 1.720772 Iterations: 248 Function evaluations: 527 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7207722104005825 Vacancy Formation Energy (unrelaxed): 1.8368584918495117 Unrelaxed Cell Volume: 2909.8526120846973 Relaxed Cell Volume: 2907.3142466055774 Relaxation Volume: 2.538365479119875 Relaxed Cell Vector: [14.27240730068765, 3.2368054739535464e-06, 14.272406549861214, -4.4565514506165245e-06, 1.075455860498902e-05, 14.272407226550666] Unrelaxed Cell Vector: [14.27656292915344, 0.0, 14.27656292915344, 0.0, 0.0, 14.27656292915344] Relaxed Cell: [[ 1.42724073e+01 0.00000000e+00 0.00000000e+00] [ 3.23680547e-06 1.42724065e+01 0.00000000e+00] [-4.45655145e-06 1.07545586e-05 1.42724072e+01]] Unrelaxed Cell: [[14.27656293 0. 0. ] [ 0. 14.27656293 0. ] [ 0. 0. 14.27656293]] Supercell Size: 6 Unrelaxed Cell: [[17.13187551 0. 0. ] [ 0. 17.13187551 0. ] [ 0. 0. 17.13187551]] Unrelaxed Cell Vector: [17.131875514984127, 0.0, 17.131875514984127, 0.0, 0.0, 17.131875514984127] Unrelaxed Cell Energy: -1733.6083564638616 Energy of Unrelaxed Cell With Vacancy: -1733.6083564638616 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:19:18 -1727.758516 0.351196 FIRE: 1 18:19:18 -1727.769529 0.326588 FIRE: 2 18:19:18 -1727.788677 0.280049 FIRE: 3 18:19:18 -1727.811285 0.216711 FIRE: 4 18:19:18 -1727.832563 0.143718 FIRE: 5 18:19:18 -1727.849190 0.088589 FIRE: 6 18:19:18 -1727.860029 0.082646 FIRE: 7 18:19:18 -1727.865403 0.062155 FIRE: 8 18:19:18 -1727.866093 0.075095 FIRE: 9 18:19:18 -1727.866407 0.073204 FIRE: 10 18:19:18 -1727.867005 0.069473 FIRE: 11 18:19:18 -1727.867830 0.063994 FIRE: 12 18:19:18 -1727.868804 0.056916 FIRE: 13 18:19:18 -1727.869837 0.048430 FIRE: 14 18:19:18 -1727.870835 0.038783 FIRE: 15 18:19:18 -1727.871715 0.028278 FIRE: 16 18:19:18 -1727.872469 0.016124 FIRE: 17 18:19:18 -1727.872982 0.008764 FIRE: 18 18:19:18 -1727.873175 0.010336 FIRE: 19 18:19:18 -1727.873183 0.010178 FIRE: 20 18:19:18 -1727.873200 0.009867 FIRE: 21 18:19:18 -1727.873225 0.009406 FIRE: 22 18:19:18 -1727.873256 0.008805 FIRE: 23 18:19:18 -1727.873292 0.008075 FIRE: 24 18:19:18 -1727.873332 0.007231 FIRE: 25 18:19:18 -1727.873374 0.006289 FIRE: 26 18:19:18 -1727.873421 0.005160 FIRE: 27 18:19:18 -1727.873470 0.004467 FIRE: 28 18:19:18 -1727.873521 0.003745 FIRE: 29 18:19:18 -1727.873568 0.002929 FIRE: 30 18:19:18 -1727.873610 0.003813 FIRE: 31 18:19:18 -1727.873644 0.004572 FIRE: 32 18:19:18 -1727.873673 0.004988 FIRE: 33 18:19:18 -1727.873698 0.005411 FIRE: 34 18:19:18 -1727.873723 0.005052 FIRE: 35 18:19:18 -1727.873745 0.003860 FIRE: 36 18:19:18 -1727.873758 0.001943 FIRE: 37 18:19:18 -1727.873754 0.002124 FIRE: 38 18:19:18 -1727.873755 0.002067 FIRE: 39 18:19:18 -1727.873757 0.001957 FIRE: 40 18:19:18 -1727.873760 0.001797 FIRE: 41 18:19:18 -1727.873764 0.001594 FIRE: 42 18:19:18 -1727.873768 0.001403 FIRE: 43 18:19:18 -1727.873771 0.001278 FIRE: 44 18:19:18 -1727.873775 0.001133 FIRE: 45 18:19:18 -1727.873778 0.000950 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720892 Iterations: 220 Function evaluations: 451 Current VFE: 1.720892142841194 Energy of Supercell: -1733.6083564638616 Unrelaxed Cell Volume: 5028.225313682361 Current Relaxed Cell Volume: 5025.694351977606 Current Relaxation Volume: 2.5309617047551 Current Cell: [[1.71290045e+01 0.00000000e+00 0.00000000e+00] [7.35562420e-05 1.71289969e+01 0.00000000e+00] [5.05326296e-05 1.27384334e-05 1.71290003e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:19:23 -1727.874482 0.002050 FIRE: 1 18:19:23 -1727.874483 0.001926 FIRE: 2 18:19:23 -1727.874485 0.001687 FIRE: 3 18:19:23 -1727.874487 0.001354 FIRE: 4 18:19:23 -1727.874489 0.000954 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720885 Iterations: 245 Function evaluations: 464 Current VFE: 1.720885468321967 Energy of Supercell: -1733.6083564638616 Unrelaxed Cell Volume: 5028.225313682361 Current Relaxed Cell Volume: 5025.690347014405 Current Relaxation Volume: 2.534966667955814 Current Cell: [[ 1.71289967e+01 0.00000000e+00 0.00000000e+00] [ 3.78866730e-06 1.71289955e+01 0.00000000e+00] [-2.34964845e-07 2.24793698e-05 1.71289959e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:19:28 -1727.874489 0.000955 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720885 Iterations: 189 Function evaluations: 394 Step Time Energy fmax FIRE: 0 18:19:33 -1727.874489 0.000958 FIRE: 1 18:19:33 -1727.874489 0.000913 FIRE: 2 18:19:33 -1727.874490 0.000825 FIRE: 3 18:19:33 -1727.874490 0.000698 FIRE: 4 18:19:33 -1727.874491 0.000536 FIRE: 5 18:19:33 -1727.874492 0.000348 FIRE: 6 18:19:33 -1727.874492 0.000184 FIRE: 7 18:19:33 -1727.874493 0.000096 FIRE: 8 18:19:33 -1727.874493 0.000256 FIRE: 9 18:19:33 -1727.874493 0.000252 FIRE: 10 18:19:33 -1727.874493 0.000245 FIRE: 11 18:19:33 -1727.874493 0.000234 FIRE: 12 18:19:33 -1727.874493 0.000220 FIRE: 13 18:19:33 -1727.874493 0.000203 FIRE: 14 18:19:33 -1727.874493 0.000184 FIRE: 15 18:19:33 -1727.874493 0.000162 FIRE: 16 18:19:33 -1727.874493 0.000136 FIRE: 17 18:19:33 -1727.874493 0.000105 FIRE: 18 18:19:33 -1727.874493 0.000070 FIRE: 19 18:19:33 -1727.874493 0.000032 FIRE: 20 18:19:33 -1727.874493 0.000023 Optimization terminated successfully. Current function value: 1.720881 Iterations: 235 Function evaluations: 496 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7208813141189694 Vacancy Formation Energy (unrelaxed): 1.8368584918302986 Unrelaxed Cell Volume: 5028.225313682361 Relaxed Cell Volume: 5025.690347014405 Relaxation Volume: 2.534966667955814 Relaxed Cell Vector: [17.128992203808515, 4.582030659935422e-06, 17.1289925938366, -3.421078481079e-07, -4.6768181677242024e-08, 17.128992436370602] Unrelaxed Cell Vector: [17.131875514984127, 0.0, 17.131875514984127, 0.0, 0.0, 17.131875514984127] Relaxed Cell: [[ 1.71289922e+01 0.00000000e+00 0.00000000e+00] [ 4.58203066e-06 1.71289926e+01 0.00000000e+00] [-3.42107848e-07 -4.67681817e-08 1.71289924e+01]] Unrelaxed Cell: [[17.13187551 0. 0. ] [ 0. 17.13187551 0. ] [ 0. 0. 17.13187551]] Supercell Size: 7 Unrelaxed Cell: [[19.9871881 0. 0. ] [ 0. 19.9871881 0. ] [ 0. 0. 19.9871881]] Unrelaxed Cell Vector: [19.987188100814816, 0.0, 19.987188100814816, 0.0, 0.0, 19.987188100814816] Unrelaxed Cell Energy: -2752.90586234706 Energy of Unrelaxed Cell With Vacancy: -2752.90586234706 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:19:37 -2747.056022 0.351196 FIRE: 1 18:19:37 -2747.067034 0.326588 FIRE: 2 18:19:37 -2747.086183 0.280049 FIRE: 3 18:19:37 -2747.108791 0.216711 FIRE: 4 18:19:37 -2747.130069 0.143718 FIRE: 5 18:19:37 -2747.146696 0.088589 FIRE: 6 18:19:37 -2747.157535 0.082646 FIRE: 7 18:19:37 -2747.162909 0.062156 FIRE: 8 18:19:37 -2747.163600 0.075095 FIRE: 9 18:19:37 -2747.163914 0.073204 FIRE: 10 18:19:37 -2747.164512 0.069472 FIRE: 11 18:19:37 -2747.165337 0.063994 FIRE: 12 18:19:37 -2747.166312 0.056915 FIRE: 13 18:19:37 -2747.167345 0.048428 FIRE: 14 18:19:37 -2747.168344 0.038782 FIRE: 15 18:19:37 -2747.169225 0.028277 FIRE: 16 18:19:37 -2747.169982 0.016125 FIRE: 17 18:19:37 -2747.170499 0.008798 FIRE: 18 18:19:37 -2747.170699 0.010328 FIRE: 19 18:19:37 -2747.170708 0.010171 FIRE: 20 18:19:37 -2747.170726 0.009859 FIRE: 21 18:19:37 -2747.170751 0.009399 FIRE: 22 18:19:37 -2747.170783 0.008799 FIRE: 23 18:19:37 -2747.170821 0.008071 FIRE: 24 18:19:37 -2747.170863 0.007228 FIRE: 25 18:19:37 -2747.170906 0.006290 FIRE: 26 18:19:37 -2747.170956 0.005252 FIRE: 27 18:19:37 -2747.171009 0.004657 FIRE: 28 18:19:37 -2747.171064 0.003966 FIRE: 29 18:19:37 -2747.171118 0.003191 FIRE: 30 18:19:37 -2747.171169 0.003851 FIRE: 31 18:19:37 -2747.171215 0.004636 FIRE: 32 18:19:37 -2747.171258 0.005061 FIRE: 33 18:19:37 -2747.171302 0.005539 FIRE: 34 18:19:38 -2747.171348 0.005236 FIRE: 35 18:19:38 -2747.171394 0.004072 FIRE: 36 18:19:38 -2747.171431 0.002128 FIRE: 37 18:19:38 -2747.171446 0.002279 FIRE: 38 18:19:38 -2747.171447 0.002222 FIRE: 39 18:19:38 -2747.171448 0.002109 FIRE: 40 18:19:38 -2747.171451 0.001946 FIRE: 41 18:19:38 -2747.171454 0.001738 FIRE: 42 18:19:38 -2747.171457 0.001496 FIRE: 43 18:19:38 -2747.171460 0.001229 FIRE: 44 18:19:38 -2747.171462 0.001038 FIRE: 45 18:19:38 -2747.171465 0.000863 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720972 Iterations: 339 Function evaluations: 613 Current VFE: 1.7209723644455153 Energy of Supercell: -2752.90586234706 Unrelaxed Cell Volume: 7984.635567560417 Current Relaxed Cell Volume: 7982.107266890672 Current Relaxation Volume: 2.5283006697454766 Current Cell: [[ 1.99850783e+01 0.00000000e+00 0.00000000e+00] [ 1.91194191e-07 1.99850791e+01 0.00000000e+00] [-2.09143902e-07 1.77567680e-06 1.99850774e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:19:45 -2747.171908 0.001601 FIRE: 1 18:19:45 -2747.171908 0.001523 FIRE: 2 18:19:45 -2747.171909 0.001373 FIRE: 3 18:19:45 -2747.171911 0.001160 FIRE: 4 18:19:45 -2747.171912 0.000897 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720968 Iterations: 133 Function evaluations: 318 Current VFE: 1.7209678157983035 Energy of Supercell: -2752.90586234706 Unrelaxed Cell Volume: 7984.635567560417 Current Relaxed Cell Volume: 7982.10393835219 Current Relaxation Volume: 2.5316292082270593 Current Cell: [[ 1.99850752e+01 0.00000000e+00 0.00000000e+00] [ 1.95824424e-07 1.99850760e+01 0.00000000e+00] [-2.06095030e-07 1.80402698e-06 1.99850752e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:19:48 -2747.171912 0.000898 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720968 Iterations: 115 Function evaluations: 280 Step Time Energy fmax FIRE: 0 18:19:51 -2747.171912 0.000898 FIRE: 1 18:19:51 -2747.171912 0.000862 FIRE: 2 18:19:51 -2747.171913 0.000790 FIRE: 3 18:19:52 -2747.171913 0.000686 FIRE: 4 18:19:52 -2747.171914 0.000555 FIRE: 5 18:19:52 -2747.171915 0.000401 FIRE: 6 18:19:52 -2747.171915 0.000235 FIRE: 7 18:19:52 -2747.171915 0.000088 FIRE: 8 18:19:52 -2747.171916 0.000107 FIRE: 9 18:19:52 -2747.171916 0.000249 FIRE: 10 18:19:52 -2747.171916 0.000245 FIRE: 11 18:19:52 -2747.171916 0.000236 FIRE: 12 18:19:52 -2747.171916 0.000223 FIRE: 13 18:19:52 -2747.171916 0.000205 FIRE: 14 18:19:52 -2747.171916 0.000185 FIRE: 15 18:19:52 -2747.171916 0.000161 FIRE: 16 18:19:52 -2747.171916 0.000138 FIRE: 17 18:19:52 -2747.171916 0.000117 FIRE: 18 18:19:52 -2747.171916 0.000091 FIRE: 19 18:19:52 -2747.171916 0.000057 FIRE: 20 18:19:52 -2747.171916 0.000021 Optimization terminated successfully. Current function value: 1.720964 Iterations: 186 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.720964088634446 Vacancy Formation Energy (unrelaxed): 1.8368584918425768 Unrelaxed Cell Volume: 7984.635567560417 Relaxed Cell Volume: 7982.10393835219 Relaxation Volume: 2.5316292082270593 Relaxed Cell Vector: [19.98507118062166, 1.9139934198014214e-07, 19.985071371751026, -2.0856580799015981e-07, 1.859171473458878e-06, 19.985072659300712] Unrelaxed Cell Vector: [19.987188100814816, 0.0, 19.987188100814816, 0.0, 0.0, 19.987188100814816] Relaxed Cell: [[ 1.99850712e+01 0.00000000e+00 0.00000000e+00] [ 1.91399342e-07 1.99850714e+01 0.00000000e+00] [-2.08565808e-07 1.85917147e-06 1.99850727e+01]] Unrelaxed Cell: [[19.9871881 0. 0. ] [ 0. 19.9871881 0. ] [ 0. 0. 19.9871881]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8368584918495117, 1.8368584918302986, 1.8368584918425768] Formation Energy By Size: [1.7207722104005825, 1.7208813141189694, 1.720964088634446] Relaxation Volume By Size: [2.538365479119875, 2.534966667955814, 2.5316292082270593] [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: [1.83685849 1.83685849] Fitting Results: (array([1.83685849e+00, 5.70053297e-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: [1.72077221 1.72088131] Fitting Results: (array([ 1.72103118, -0.03237143]), 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: [2.53836548 2.53496667] Fitting Results: (array([2.53029797, 1.00843848]), 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: [1.83685849 1.83685849] Fitting Results: (array([ 1.83685849e+00, -7.16287279e-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: [1.72088131 1.72096409] Fitting Results: (array([ 1.72110487, -0.04828818]), 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: [2.53496667 2.53162921] Fitting Results: (array([2.5259529 , 1.94697414]), 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: [1.83685849 1.83685849 1.83685849] Fitting Results: (array([1.83685849e+00, 1.96671658e-09]), array([1.37553359e-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: [1.72077221 1.72088131 1.72096409] Fitting Results: (array([ 1.72106422, -0.03699149]), array([2.1061298e-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: [2.53836548 2.53496667 2.53162921] Fitting Results: (array([2.52835009, 1.28086159]), array([7.32281911e-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: [1.83685849 1.83685849 1.83685849] Fitting Results: (array([ 1.83685849e+00, -7.61513365e-08, 3.33018344e-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: [1.72077221 1.72088131 1.72096409] Fitting Results: (array([ 1.72118212, -0.13365407, 0.41207391]), 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: [2.53836548 2.53496667 2.53162921] Fitting Results: (array([ 2.52139758, 6.98060051, -24.29806611]), 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: [1.83685849 1.83685849 1.83685849] Fitting Results: (array([ 1.83685849e+00, -3.86334511e-08, 7.80680381e-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: [1.72077221 1.72088131 1.72096409] Fitting Results: (array([ 1.72116093, -0.08722977, 0.96600691]), 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: [2.53836548 2.53496667 2.53162921] Fitting Results: (array([ 2.52264755, 4.24317756, -56.96089678]), 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: [1.83685849 1.83685849 1.83685849] Fitting Results: (array([ 1.83685849e+00, -2.62506507e-08, 2.52985056e-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: [1.72077221 1.72088131 1.72096409] Fitting Results: (array([ 1.72114712, -0.07190741, 3.13041442]), 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: [2.53836548 2.53496667 2.53162921] Fitting Results: (array([ 2.52346146, 3.33968948, -184.58585663]), 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: [[1.8368584918039075, 1.8368584918634598], [1.836858491830605], [1.8368584919258921], [1.83685849190876], [1.8368584918976059]] Formation Energy Fits By Size: [[1.7210311818640067, 1.7211048704875405], [1.7210642162950054], [1.7211821246896328], [1.7211609263813883], [1.7211471231386504]] Relaxation Volume Fits By Size: [[2.530297971301884, 2.52595289876713], [2.528350085835292], [2.521397580787145], [2.5226475456055635], [2.5234614580935326]] [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" 1.8368584918634598 "source-unit" "eV" "source-std-uncert-value" 3.727163858070456e-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" 2.855312585830688 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312585830688 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312585830688 "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" 4.012982306629092 "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" 2.855312585830688 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855312585830688 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855312585830688 "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" 1.7211048704875405 "source-unit" "eV" "source-std-uncert-value" 7.734405918588491e-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" 2.855312585830688 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312585830688 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312585830688 "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" 4.012982306629092 "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" 2.855312585830688 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855312585830688 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855312585830688 "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" 2.52595289876713 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006393244376485478 } "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" 2.855312585830688 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312585830688 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312585830688 "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" ] } } ]