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: Pd fcc EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Pd__MO_993644691224_001 [3.890355840325356] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.56142336 0. 0. ] [ 0. 15.56142336 0. ] [ 0. 0. 15.56142336]] Unrelaxed Cell Vector: [15.561423361301424, 0.0, 15.561423361301424, 0.0, 0.0, 15.561423361301424] Unrelaxed Cell Energy: -1000.9588834516898 Energy of Unrelaxed Cell With Vacancy: -1000.9588834516898 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:10:19 -995.389894 0.319598 FIRE: 1 12:10:19 -995.400734 0.295948 FIRE: 2 12:10:19 -995.421486 0.250168 FIRE: 3 12:10:19 -995.445463 0.185542 FIRE: 4 12:10:19 -995.466412 0.107246 FIRE: 5 12:10:19 -995.479746 0.064096 FIRE: 6 12:10:19 -995.484283 0.054466 FIRE: 7 12:10:19 -995.484626 0.053297 FIRE: 8 12:10:19 -995.485281 0.050991 FIRE: 9 12:10:19 -995.486169 0.047610 FIRE: 10 12:10:19 -995.487243 0.043250 FIRE: 11 12:10:19 -995.488391 0.038037 FIRE: 12 12:10:19 -995.489555 0.032133 FIRE: 13 12:10:19 -995.490580 0.025742 FIRE: 14 12:10:19 -995.491540 0.018413 FIRE: 15 12:10:19 -995.492289 0.014004 FIRE: 16 12:10:19 -995.492874 0.023932 FIRE: 17 12:10:19 -995.493241 0.031615 FIRE: 18 12:10:19 -995.493525 0.035142 FIRE: 19 12:10:19 -995.493824 0.033335 FIRE: 20 12:10:19 -995.494080 0.025500 FIRE: 21 12:10:19 -995.494162 0.011863 FIRE: 22 12:10:19 -995.494186 0.011456 FIRE: 23 12:10:19 -995.494234 0.010655 FIRE: 24 12:10:19 -995.494299 0.009485 FIRE: 25 12:10:19 -995.494413 0.007984 FIRE: 26 12:10:19 -995.494477 0.007117 FIRE: 27 12:10:19 -995.494558 0.006254 FIRE: 28 12:10:19 -995.494629 0.005296 FIRE: 29 12:10:19 -995.494691 0.004155 FIRE: 30 12:10:19 -995.494735 0.002862 FIRE: 31 12:10:19 -995.494756 0.005150 FIRE: 32 12:10:19 -995.494755 0.006776 FIRE: 33 12:10:19 -995.494757 0.006684 FIRE: 34 12:10:19 -995.494760 0.006501 FIRE: 35 12:10:19 -995.494764 0.006230 FIRE: 36 12:10:19 -995.494769 0.005875 FIRE: 37 12:10:19 -995.494774 0.005442 FIRE: 38 12:10:19 -995.494781 0.004936 FIRE: 39 12:10:19 -995.494787 0.004366 FIRE: 40 12:10:19 -995.494793 0.003673 FIRE: 41 12:10:19 -995.494800 0.002845 FIRE: 42 12:10:19 -995.494805 0.001884 FIRE: 43 12:10:19 -995.494809 0.000808 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.548569 Iterations: 325 Function evaluations: 624 Current VFE: 1.5485691695123478 Energy of Supercell: -1000.9588834516898 Unrelaxed Cell Volume: 3768.3215559609403 Current Relaxed Cell Volume: 3762.0124846350736 Current Relaxation Volume: 6.309071325866626 Current Cell: [[ 1.55527240e+01 0.00000000e+00 0.00000000e+00] [ 1.30043975e-04 1.55527240e+01 0.00000000e+00] [-4.06099338e-05 2.54870583e-05 1.55527539e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:10:22 -995.500319 0.001425 FIRE: 1 12:10:22 -995.500320 0.001302 FIRE: 2 12:10:22 -995.500321 0.001070 FIRE: 3 12:10:22 -995.500323 0.000759 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.548558 Iterations: 281 Function evaluations: 535 Current VFE: 1.5485576170236754 Energy of Supercell: -1000.9588834516898 Unrelaxed Cell Volume: 3768.3215559609403 Current Relaxed Cell Volume: 3762.0563239230546 Current Relaxation Volume: 6.265232037885653 Current Cell: [[ 1.55527719e+01 0.00000000e+00 0.00000000e+00] [ 1.28368997e-04 1.55528064e+01 0.00000000e+00] [-4.11482591e-05 2.55551630e-05 1.55528049e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:10:24 -995.500330 0.000755 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.548558 Iterations: 106 Function evaluations: 303 Step Time Energy fmax FIRE: 0 12:10:25 -995.500330 0.000755 FIRE: 1 12:10:25 -995.500331 0.000709 FIRE: 2 12:10:25 -995.500331 0.000621 FIRE: 3 12:10:25 -995.500335 0.000502 FIRE: 4 12:10:25 -995.500336 0.000437 FIRE: 5 12:10:25 -995.500337 0.000361 FIRE: 6 12:10:25 -995.500338 0.000424 FIRE: 7 12:10:25 -995.500338 0.000426 FIRE: 8 12:10:25 -995.500338 0.000317 FIRE: 9 12:10:25 -995.500338 0.000105 FIRE: 10 12:10:25 -995.500338 0.000103 FIRE: 11 12:10:25 -995.500338 0.000099 FIRE: 12 12:10:25 -995.500338 0.000094 FIRE: 13 12:10:25 -995.500338 0.000088 FIRE: 14 12:10:25 -995.500338 0.000080 FIRE: 15 12:10:25 -995.500338 0.000071 FIRE: 16 12:10:25 -995.500338 0.000061 FIRE: 17 12:10:25 -995.500338 0.000049 FIRE: 18 12:10:25 -995.500338 0.000040 FIRE: 19 12:10:25 -995.500338 0.000046 FIRE: 20 12:10:25 -995.500338 0.000056 Optimization terminated successfully. Current function value: 1.548525 Iterations: 319 Function evaluations: 637 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5485247306684187 Vacancy Formation Energy (unrelaxed): 1.6589933664010914 Unrelaxed Cell Volume: 3768.3215559609403 Relaxed Cell Volume: 3762.0563239230546 Relaxation Volume: 6.265232037885653 Relaxed Cell Vector: [15.553308734385807, 0.00012635623438115906, 15.552933724624733, -4.454716324664612e-05, 2.482807032429675e-05, 15.55296102782754] Unrelaxed Cell Vector: [15.561423361301424, 0.0, 15.561423361301424, 0.0, 0.0, 15.561423361301424] Relaxed Cell: [[ 1.55533087e+01 0.00000000e+00 0.00000000e+00] [ 1.26356234e-04 1.55529337e+01 0.00000000e+00] [-4.45471632e-05 2.48280703e-05 1.55529610e+01]] Unrelaxed Cell: [[15.56142336 0. 0. ] [ 0. 15.56142336 0. ] [ 0. 0. 15.56142336]] Supercell Size: 5 Unrelaxed Cell: [[19.4517792 0. 0. ] [ 0. 19.4517792 0. ] [ 0. 0. 19.4517792]] Unrelaxed Cell Vector: [19.45177920162678, 0.0, 19.45177920162678, 0.0, 0.0, 19.45177920162678] Unrelaxed Cell Energy: -1954.9978192416206 Energy of Unrelaxed Cell With Vacancy: -1954.9978192416206 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:10:27 -1949.428830 0.319598 FIRE: 1 12:10:27 -1949.438987 0.295949 FIRE: 2 12:10:27 -1949.459057 0.250170 FIRE: 3 12:10:27 -1949.483037 0.185548 FIRE: 4 12:10:27 -1949.503908 0.107261 FIRE: 5 12:10:28 -1949.517196 0.064195 FIRE: 6 12:10:28 -1949.521832 0.054669 FIRE: 7 12:10:28 -1949.522180 0.053507 FIRE: 8 12:10:28 -1949.522827 0.051213 FIRE: 9 12:10:28 -1949.523767 0.047852 FIRE: 10 12:10:28 -1949.524845 0.043519 FIRE: 11 12:10:28 -1949.526058 0.038343 FIRE: 12 12:10:28 -1949.527223 0.032487 FIRE: 13 12:10:28 -1949.528294 0.026159 FIRE: 14 12:10:28 -1949.529390 0.018923 FIRE: 15 12:10:28 -1949.530247 0.014368 FIRE: 16 12:10:28 -1949.530974 0.024024 FIRE: 17 12:10:28 -1949.531562 0.031877 FIRE: 18 12:10:28 -1949.532115 0.035669 FIRE: 19 12:10:28 -1949.532702 0.034141 FIRE: 20 12:10:28 -1949.533299 0.026487 FIRE: 21 12:10:28 -1949.533779 0.012797 FIRE: 22 12:10:28 -1949.533771 0.008460 FIRE: 23 12:10:28 -1949.533833 0.008186 FIRE: 24 12:10:28 -1949.533882 0.007649 FIRE: 25 12:10:28 -1949.533949 0.006874 FIRE: 26 12:10:28 -1949.534044 0.006009 FIRE: 27 12:10:28 -1949.534123 0.005263 FIRE: 28 12:10:28 -1949.534198 0.004595 FIRE: 29 12:10:28 -1949.534263 0.004715 FIRE: 30 12:10:28 -1949.534321 0.004638 FIRE: 31 12:10:28 -1949.534384 0.004228 FIRE: 32 12:10:28 -1949.534451 0.003802 FIRE: 33 12:10:28 -1949.534467 0.002991 FIRE: 34 12:10:28 -1949.534464 0.002011 FIRE: 35 12:10:28 -1949.534466 0.001965 FIRE: 36 12:10:28 -1949.534468 0.001873 FIRE: 37 12:10:28 -1949.534471 0.001738 FIRE: 38 12:10:28 -1949.534475 0.001564 FIRE: 39 12:10:28 -1949.534480 0.001423 FIRE: 40 12:10:28 -1949.534484 0.001279 FIRE: 41 12:10:28 -1949.534488 0.001114 FIRE: 42 12:10:28 -1949.534492 0.000912 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.549998 Iterations: 255 Function evaluations: 504 Current VFE: 1.549998430412188 Energy of Supercell: -1954.9978192416206 Unrelaxed Cell Volume: 7360.003038986217 Current Relaxed Cell Volume: 7353.794447114334 Current Relaxation Volume: 6.208591871883073 Current Cell: [[ 1.94469775e+01 0.00000000e+00 0.00000000e+00] [ 1.51539180e-04 1.94459543e+01 0.00000000e+00] [-3.66187431e-05 -5.76326151e-05 1.94459925e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:10:31 -1949.537825 0.000899 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.549998 Iterations: 99 Function evaluations: 292 Step Time Energy fmax FIRE: 0 12:10:33 -1949.537825 0.000899 FIRE: 1 12:10:33 -1949.537825 0.000842 FIRE: 2 12:10:33 -1949.537826 0.000731 FIRE: 3 12:10:33 -1949.537826 0.000576 FIRE: 4 12:10:33 -1949.537826 0.000390 FIRE: 5 12:10:33 -1949.537826 0.000339 FIRE: 6 12:10:33 -1949.537826 0.000305 FIRE: 7 12:10:33 -1949.537829 0.000259 FIRE: 8 12:10:33 -1949.537830 0.000250 FIRE: 9 12:10:33 -1949.537830 0.000232 FIRE: 10 12:10:33 -1949.537831 0.000210 FIRE: 11 12:10:33 -1949.537831 0.000190 FIRE: 12 12:10:33 -1949.537831 0.000169 FIRE: 13 12:10:33 -1949.537831 0.000156 FIRE: 14 12:10:33 -1949.537831 0.000141 FIRE: 15 12:10:33 -1949.537831 0.000123 FIRE: 16 12:10:33 -1949.537833 0.000101 FIRE: 17 12:10:33 -1949.537835 0.000120 FIRE: 18 12:10:33 -1949.537835 0.000145 FIRE: 19 12:10:33 -1949.537835 0.000143 FIRE: 20 12:10:33 -1949.537835 0.000138 Optimization terminated successfully. Current function value: 1.549948 Iterations: 351 Function evaluations: 691 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5499484217530153 Vacancy Formation Energy (unrelaxed): 1.65899336640382 Unrelaxed Cell Volume: 7360.003038986217 Relaxed Cell Volume: 7353.794447114334 Relaxation Volume: 6.208591871883073 Relaxed Cell Vector: [19.446271254248693, 0.0001496241459514602, 19.446283122289906, -3.7016860290982264e-05, -5.933183939156989e-05, 19.446316588679345] Unrelaxed Cell Vector: [19.45177920162678, 0.0, 19.45177920162678, 0.0, 0.0, 19.45177920162678] Relaxed Cell: [[ 1.94462713e+01 0.00000000e+00 0.00000000e+00] [ 1.49624146e-04 1.94462831e+01 0.00000000e+00] [-3.70168603e-05 -5.93318394e-05 1.94463166e+01]] Unrelaxed Cell: [[19.4517792 0. 0. ] [ 0. 19.4517792 0. ] [ 0. 0. 19.4517792]] Supercell Size: 6 Unrelaxed Cell: [[23.34213504 0. 0. ] [ 0. 23.34213504 0. ] [ 0. 0. 23.34213504]] Unrelaxed Cell Vector: [23.342135041952137, 0.0, 23.342135041952137, 0.0, 0.0, 23.342135041952137] Unrelaxed Cell Energy: -3378.2362316510653 Energy of Unrelaxed Cell With Vacancy: -3378.2362316510653 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:10:38 -3372.667243 0.319598 FIRE: 1 12:10:38 -3372.677166 0.295949 FIRE: 2 12:10:38 -3372.696284 0.250170 FIRE: 3 12:10:38 -3372.719922 0.185548 FIRE: 4 12:10:38 -3372.740577 0.107261 FIRE: 5 12:10:38 -3372.753705 0.064197 FIRE: 6 12:10:38 -3372.758218 0.054676 FIRE: 7 12:10:38 -3372.758567 0.053514 FIRE: 8 12:10:38 -3372.759198 0.051221 FIRE: 9 12:10:38 -3372.760067 0.047861 FIRE: 10 12:10:38 -3372.760985 0.043530 FIRE: 11 12:10:38 -3372.762183 0.038356 FIRE: 12 12:10:38 -3372.763262 0.032504 FIRE: 13 12:10:38 -3372.764357 0.026181 FIRE: 14 12:10:38 -3372.765425 0.018955 FIRE: 15 12:10:38 -3372.766385 0.014395 FIRE: 16 12:10:38 -3372.767114 0.024022 FIRE: 17 12:10:38 -3372.767751 0.031902 FIRE: 18 12:10:38 -3372.768457 0.035749 FIRE: 19 12:10:38 -3372.769057 0.034297 FIRE: 20 12:10:38 -3372.769822 0.026731 FIRE: 21 12:10:38 -3372.770487 0.013135 FIRE: 22 12:10:38 -3372.770806 0.007974 FIRE: 23 12:10:38 -3372.770834 0.007700 FIRE: 24 12:10:38 -3372.770906 0.007163 FIRE: 25 12:10:38 -3372.770979 0.006389 FIRE: 26 12:10:38 -3372.771119 0.005413 FIRE: 27 12:10:38 -3372.771245 0.004483 FIRE: 28 12:10:38 -3372.771405 0.004253 FIRE: 29 12:10:38 -3372.771538 0.004343 FIRE: 30 12:10:38 -3372.771613 0.004244 FIRE: 31 12:10:38 -3372.771697 0.003831 FIRE: 32 12:10:38 -3372.771823 0.003531 FIRE: 33 12:10:38 -3372.771973 0.002797 FIRE: 34 12:10:38 -3372.772000 0.002447 FIRE: 35 12:10:38 -3372.772005 0.002118 FIRE: 36 12:10:38 -3372.772006 0.002093 FIRE: 37 12:10:38 -3372.772045 0.002043 FIRE: 38 12:10:38 -3372.772086 0.001970 FIRE: 39 12:10:38 -3372.772092 0.001874 FIRE: 40 12:10:38 -3372.772098 0.001757 FIRE: 41 12:10:38 -3372.772068 0.001620 FIRE: 42 12:10:38 -3372.772075 0.001465 FIRE: 43 12:10:38 -3372.772081 0.001276 FIRE: 44 12:10:38 -3372.772086 0.001049 FIRE: 45 12:10:38 -3372.772055 0.000897 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.551232 Iterations: 340 Function evaluations: 652 Current VFE: 1.5512317109901232 Energy of Supercell: -3378.2362316510653 Unrelaxed Cell Volume: 12718.085251368171 Current Relaxed Cell Volume: 12710.47694375647 Current Relaxation Volume: 7.608307611701093 Current Cell: [[2.33383389e+01 0.00000000e+00 0.00000000e+00] [1.45237748e-04 2.33370756e+01 0.00000000e+00] [9.71311622e-05 6.86937097e-05 2.33370240e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:10:44 -3372.775004 0.001784 FIRE: 1 12:10:44 -3372.775002 0.001652 FIRE: 2 12:10:44 -3372.774994 0.001401 FIRE: 3 12:10:44 -3372.774993 0.001058 FIRE: 4 12:10:44 -3372.774992 0.000661 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.551229 Iterations: 236 Function evaluations: 475 Current VFE: 1.5512293400752242 Energy of Supercell: -3378.2362316510653 Unrelaxed Cell Volume: 12718.085251368171 Current Relaxed Cell Volume: 12710.48352847383 Current Relaxation Volume: 7.601722894341947 Current Cell: [[2.33381848e+01 0.00000000e+00 0.00000000e+00] [1.45424993e-04 2.33371519e+01 0.00000000e+00] [9.71724674e-05 6.91739819e-05 2.33371138e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:10:48 -3372.775007 0.000637 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.551229 Iterations: 87 Function evaluations: 270 Step Time Energy fmax FIRE: 0 12:10:51 -3372.775007 0.000637 FIRE: 1 12:10:51 -3372.774998 0.000610 FIRE: 2 12:10:51 -3372.774996 0.000559 FIRE: 3 12:10:51 -3372.774990 0.000486 FIRE: 4 12:10:51 -3372.774982 0.000406 FIRE: 5 12:10:51 -3372.774978 0.000317 FIRE: 6 12:10:51 -3372.774973 0.000290 FIRE: 7 12:10:51 -3372.774966 0.000257 FIRE: 8 12:10:51 -3372.774954 0.000209 FIRE: 9 12:10:51 -3372.774941 0.000165 FIRE: 10 12:10:51 -3372.774928 0.000152 FIRE: 11 12:10:51 -3372.774917 0.000144 FIRE: 12 12:10:51 -3372.774905 0.000153 FIRE: 13 12:10:51 -3372.774905 0.000149 FIRE: 14 12:10:51 -3372.774905 0.000141 FIRE: 15 12:10:51 -3372.774905 0.000129 FIRE: 16 12:10:51 -3372.774905 0.000114 FIRE: 17 12:10:51 -3372.774905 0.000097 FIRE: 18 12:10:51 -3372.774905 0.000078 FIRE: 19 12:10:51 -3372.774905 0.000063 FIRE: 20 12:10:51 -3372.774905 0.000054 Optimization terminated successfully. Current function value: 1.551286 Iterations: 263 Function evaluations: 553 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5512863589269728 Vacancy Formation Energy (unrelaxed): 1.658993366406321 Unrelaxed Cell Volume: 12718.085251368171 Relaxed Cell Volume: 12710.48352847383 Relaxation Volume: 7.601722894341947 Relaxed Cell Vector: [23.33776712858612, 0.0001453705953918795, 23.337368497250594, 9.894637756780892e-05, 6.90901939732131e-05, 23.337305206991672] Unrelaxed Cell Vector: [23.342135041952137, 0.0, 23.342135041952137, 0.0, 0.0, 23.342135041952137] Relaxed Cell: [[2.33377671e+01 0.00000000e+00 0.00000000e+00] [1.45370595e-04 2.33373685e+01 0.00000000e+00] [9.89463776e-05 6.90901940e-05 2.33373052e+01]] Unrelaxed Cell: [[23.34213504 0. 0. ] [ 0. 23.34213504 0. ] [ 0. 0. 23.34213504]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6589933664010914, 1.65899336640382, 1.658993366406321] Formation Energy By Size: [1.5485247306684187, 1.5499484217530153, 1.5512863589269728] Relaxation Volume By Size: [6.265232037885653, 6.208591871883073, 7.601722894341947] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.65899337 1.65899337] Fitting Results: (array([ 1.65899337e+00, -3.57836948e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.54852473 1.54994842] Fitting Results: (array([ 1.55144213, -0.18671358]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [6.26523204 6.20859187] Fitting Results: (array([6.14916612, 7.42821849]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.65899337 1.65899337] Fitting Results: (array([ 1.65899337e+00, -7.42194783e-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: [1.54994842 1.55128636] Fitting Results: (array([ 1.55312418, -0.39697037]), 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: [6.20859187 7.60172289] Fitting Results: (array([ 9.51536441, -413.3465671 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.65899337 1.65899337 1.65899337] Fitting Results: (array([ 1.65899337e+00, -4.55544523e-10]), array([5.12178844e-25]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.54852473 1.54994842 1.55128636] Fitting Results: (array([ 1.55218192, -0.24018145]), array([1.53345902e-07]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [6.26523204 6.20859187 7.60172289] Fitting Results: (array([ 7.62965721, -99.57394089]), array([0.61414589]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.65899337 1.65899337 1.65899337] Fitting Results: (array([ 1.65899337e+00, -2.40864460e-09, 6.78047732e-09]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.54852473 1.54994842 1.55128636] Fitting Results: (array([ 1.5544832 , -1.30886658, 3.71009934]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [6.26523204 6.20859187 7.60172289] Fitting Results: (array([ 12.23507428, -2238.27189152, 7424.80795181]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.65899337 1.65899337 1.65899337] Fitting Results: (array([ 1.65899337e+00, -1.48640129e-09, 1.31067046e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.54852473 1.54994842 1.55128636] Fitting Results: (array([ 1.55408741, -0.80423924, 7.17164497]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [6.26523204 6.20859187 7.60172289] Fitting Results: (array([ 1.14430103e+01, -1.22839029e+03, 1.43521997e+04]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.65899337 1.65899337 1.65899337] Fitting Results: (array([ 1.65899337e+00, -1.18346045e-09, 3.49474014e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.54852473 1.54994842 1.55128636] Fitting Results: (array([ 1.55383242, -0.63847795, 19.12230133]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [6.26523204 6.20859187 7.60172289] Fitting Results: (array([ 1.09327111e+01, -8.96661773e+02, 3.82683594e+04]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[1.6589933664066818, 1.6589933664097571], [1.6589933664080343], [1.658993366412241], [1.658993366411518], [1.6589933664110508]] Formation Energy Fits By Size: [[1.5514421304319352, 1.5531241847153758], [1.5521819164336121], [1.5544831954609373], [1.5540874093146408], [1.5538324180978766]] Relaxation Volume Fits By Size: [[6.149166123945937, 9.515364408708532], [7.629657208241101], [12.235074281165721], [11.443010279479344], [10.932711054924361]] [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" 1.6589933664097571 "source-unit" "eV" "source-std-uncert-value" 5.70188517485804e-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" [ "fcc" ] } "host-a" { "source-value" 3.890355840325356 "source-unit" "angstrom" } "host-b" { "source-value" 3.890355840325356 "source-unit" "angstrom" } "host-c" { "source-value" 3.890355840325356 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.909995638483579 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.890355840325356 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.890355840325356 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.890355840325356 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pd" ] } } { "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" 1.5531241847153758 "source-unit" "eV" "source-std-uncert-value" 0.0013602063652277867 } "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" [ "fcc" ] } "host-a" { "source-value" 3.890355840325356 "source-unit" "angstrom" } "host-b" { "source-value" 3.890355840325356 "source-unit" "angstrom" } "host-c" { "source-value" 3.890355840325356 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.909995638483579 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.890355840325356 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.890355840325356 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.890355840325356 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 9.515364408708532 "source-unit" "angstrom^3" "source-std-uncert-value" 2.719714997791216 } "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" [ "fcc" ] } "host-a" { "source-value" 3.890355840325356 "source-unit" "angstrom" } "host-b" { "source-value" 3.890355840325356 "source-unit" "angstrom" } "host-c" { "source-value" 3.890355840325356 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pd" ] } } ]