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: Mg hcp EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 [3.19628573267837, 5.219512744799922] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.98142866 0. 0. ] [-7.99071433 13.84032321 0. ] [ 0. 0. 26.09756372]] Unrelaxed Cell Vector: [15.98142866339185, -7.990714331695925, 13.840323211266128, 0.0, 0.0, 26.09756372399961] Unrelaxed Cell Energy: -387.5009488409726 Energy of Unrelaxed Cell With Vacancy: -387.5009488409726 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:16:51 -385.291100 0.058008 FIRE: 1 15:16:51 -385.291535 0.056454 FIRE: 2 15:16:51 -385.292359 0.053406 FIRE: 3 15:16:51 -385.293483 0.048964 FIRE: 4 15:16:51 -385.294792 0.043290 FIRE: 5 15:16:51 -385.296153 0.036597 FIRE: 6 15:16:51 -385.297439 0.029169 FIRE: 7 15:16:51 -385.298540 0.021390 FIRE: 8 15:16:52 -385.299455 0.013122 FIRE: 9 15:16:52 -385.300059 0.009614 FIRE: 10 15:16:52 -385.300294 0.009681 FIRE: 11 15:16:52 -385.300310 0.009569 FIRE: 12 15:16:52 -385.300340 0.009344 FIRE: 13 15:16:52 -385.300384 0.009012 FIRE: 14 15:16:52 -385.300437 0.008575 FIRE: 15 15:16:52 -385.300498 0.008040 FIRE: 16 15:16:52 -385.300562 0.007413 FIRE: 17 15:16:52 -385.300625 0.006702 FIRE: 18 15:16:52 -385.300690 0.005830 FIRE: 19 15:16:52 -385.300752 0.004779 FIRE: 20 15:16:52 -385.300804 0.003540 FIRE: 21 15:16:52 -385.300839 0.002134 FIRE: 22 15:16:52 -385.300856 0.003574 FIRE: 23 15:16:52 -385.300859 0.004701 FIRE: 24 15:16:52 -385.300861 0.004646 FIRE: 25 15:16:52 -385.300864 0.004538 FIRE: 26 15:16:52 -385.300869 0.004377 FIRE: 27 15:16:52 -385.300875 0.004167 FIRE: 28 15:16:52 -385.300882 0.003909 FIRE: 29 15:16:52 -385.300889 0.003607 FIRE: 30 15:16:52 -385.300897 0.003267 FIRE: 31 15:16:52 -385.300905 0.002852 FIRE: 32 15:16:52 -385.300914 0.002355 FIRE: 33 15:16:52 -385.300922 0.001777 FIRE: 34 15:16:52 -385.300929 0.001128 FIRE: 35 15:16:52 -385.300935 0.001006 FIRE: 36 15:16:52 -385.300939 0.001243 FIRE: 37 15:16:52 -385.300942 0.001441 FIRE: 38 15:16:52 -385.300946 0.001780 FIRE: 39 15:16:52 -385.300952 0.001905 FIRE: 40 15:16:52 -385.300959 0.001772 FIRE: 41 15:16:52 -385.300967 0.001383 FIRE: 42 15:16:52 -385.300973 0.000858 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.645812 Iterations: 215 Function evaluations: 440 Current VFE: 0.6458115094706045 Energy of Supercell: -387.5009488409726 Unrelaxed Cell Volume: 5772.4715285130815 Current Relaxed Cell Volume: 5769.422592069202 Current Relaxation Volume: 3.048936443879029 Current Cell: [[ 1.59926364e+01 0.00000000e+00 0.00000000e+00] [-7.99631804e+00 1.38500300e+01 0.00000000e+00] [ 6.90748737e-05 -7.04264271e-05 2.60472318e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:17:04 -385.305134 0.002352 FIRE: 1 15:17:04 -385.305134 0.002301 FIRE: 2 15:17:04 -385.305135 0.002201 FIRE: 3 15:17:04 -385.305137 0.002054 FIRE: 4 15:17:04 -385.305139 0.001865 FIRE: 5 15:17:04 -385.305141 0.001641 FIRE: 6 15:17:04 -385.305143 0.001389 FIRE: 7 15:17:04 -385.305145 0.001118 FIRE: 8 15:17:04 -385.305147 0.000874 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.645798 Iterations: 165 Function evaluations: 372 Current VFE: 0.645797871200557 Energy of Supercell: -387.5009488409726 Unrelaxed Cell Volume: 5772.4715285130815 Current Relaxed Cell Volume: 5769.426521060534 Current Relaxation Volume: 3.0450074525479067 Current Cell: [[ 1.59926697e+01 0.00000000e+00 0.00000000e+00] [-7.99633504e+00 1.38500583e+01 0.00000000e+00] [ 7.06372515e-05 -7.04588161e-05 2.60471419e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:17:14 -385.305147 0.000876 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.645798 Iterations: 257 Function evaluations: 492 Step Time Energy fmax FIRE: 0 15:17:26 -385.305147 0.000877 FIRE: 1 15:17:26 -385.305147 0.000866 FIRE: 2 15:17:26 -385.305148 0.000845 FIRE: 3 15:17:26 -385.305148 0.000815 FIRE: 4 15:17:26 -385.305148 0.000776 FIRE: 5 15:17:26 -385.305149 0.000729 FIRE: 6 15:17:26 -385.305150 0.000676 FIRE: 7 15:17:26 -385.305150 0.000617 FIRE: 8 15:17:26 -385.305151 0.000548 FIRE: 9 15:17:26 -385.305152 0.000467 FIRE: 10 15:17:26 -385.305153 0.000433 FIRE: 11 15:17:26 -385.305153 0.000425 FIRE: 12 15:17:26 -385.305154 0.000383 FIRE: 13 15:17:26 -385.305155 0.000298 FIRE: 14 15:17:26 -385.305155 0.000186 FIRE: 15 15:17:26 -385.305155 0.000253 FIRE: 16 15:17:27 -385.305155 0.000248 FIRE: 17 15:17:27 -385.305155 0.000239 FIRE: 18 15:17:27 -385.305155 0.000225 FIRE: 19 15:17:27 -385.305155 0.000208 FIRE: 20 15:17:27 -385.305155 0.000187 Optimization terminated successfully. Current function value: 0.645790 Iterations: 335 Function evaluations: 668 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.6457899852911737 Vacancy Formation Energy (unrelaxed): 0.6598450313875901 Unrelaxed Cell Volume: 5772.4715285130815 Relaxed Cell Volume: 5769.426521060534 Relaxation Volume: 3.0450074525479067 Relaxed Cell Vector: [15.99270592235441, -7.996352271443763, 13.850090374610787, 9.812594024147024e-06, -7.892946384163772e-05, 26.047028031278394] Unrelaxed Cell Vector: [15.98142866339185, -7.990714331695925, 13.840323211266128, 0.0, 0.0, 26.09756372399961] Relaxed Cell: [[ 1.59927059e+01 0.00000000e+00 0.00000000e+00] [-7.99635227e+00 1.38500904e+01 0.00000000e+00] [ 9.81259402e-06 -7.89294638e-05 2.60470280e+01]] Unrelaxed Cell: [[15.98142866 0. 0. ] [-7.99071433 13.84032321 0. ] [ 0. 0. 26.09756372]] Supercell Size: 6 Unrelaxed Cell: [[19.1777144 0. 0. ] [-9.5888572 16.60838785 0. ] [ 0. 0. 31.31707647]] Unrelaxed Cell Vector: [19.177714396070222, -9.588857198035111, 16.608387853519353, 0.0, 0.0, 31.317076468799534] Unrelaxed Cell Energy: -669.601639597204 Energy of Unrelaxed Cell With Vacancy: -669.601639597204 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:17:43 -667.391791 0.058008 FIRE: 1 15:17:43 -667.392226 0.056454 FIRE: 2 15:17:43 -667.393049 0.053406 FIRE: 3 15:17:43 -667.394174 0.048966 FIRE: 4 15:17:43 -667.395483 0.043293 FIRE: 5 15:17:43 -667.396845 0.036602 FIRE: 6 15:17:43 -667.398131 0.029179 FIRE: 7 15:17:43 -667.399234 0.021409 FIRE: 8 15:17:43 -667.400154 0.013158 FIRE: 9 15:17:43 -667.400770 0.010270 FIRE: 10 15:17:44 -667.401034 0.009848 FIRE: 11 15:17:44 -667.400993 0.015325 FIRE: 12 15:17:44 -667.401020 0.015031 FIRE: 13 15:17:44 -667.401071 0.014449 FIRE: 14 15:17:44 -667.401144 0.013591 FIRE: 15 15:17:44 -667.401232 0.012473 FIRE: 16 15:17:44 -667.401329 0.011119 FIRE: 17 15:17:44 -667.401430 0.009556 FIRE: 18 15:17:44 -667.401526 0.007817 FIRE: 19 15:17:44 -667.401620 0.005739 FIRE: 20 15:17:44 -667.401701 0.003326 FIRE: 21 15:17:44 -667.401755 0.002478 FIRE: 22 15:17:44 -667.401775 0.002677 FIRE: 23 15:17:44 -667.401776 0.002649 FIRE: 24 15:17:44 -667.401777 0.002594 FIRE: 25 15:17:44 -667.401779 0.002512 FIRE: 26 15:17:44 -667.401782 0.002404 FIRE: 27 15:17:44 -667.401786 0.002273 FIRE: 28 15:17:44 -667.401789 0.002120 FIRE: 29 15:17:44 -667.401793 0.001949 FIRE: 30 15:17:44 -667.401798 0.001743 FIRE: 31 15:17:44 -667.401803 0.001502 FIRE: 32 15:17:44 -667.401809 0.001285 FIRE: 33 15:17:44 -667.401815 0.001102 FIRE: 34 15:17:44 -667.401821 0.001026 FIRE: 35 15:17:44 -667.401827 0.001054 FIRE: 36 15:17:44 -667.401833 0.001050 FIRE: 37 15:17:44 -667.401839 0.000995 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.642840 Iterations: 201 Function evaluations: 422 Current VFE: 0.6428396056354586 Energy of Supercell: -669.601639597204 Unrelaxed Cell Volume: 9974.830801270597 Current Relaxed Cell Volume: 9972.092636472235 Current Relaxation Volume: 2.7381647983620496 Current Cell: [[ 1.91927992e+01 0.00000000e+00 0.00000000e+00] [-9.59639884e+00 1.66214527e+01 0.00000000e+00] [-8.53856583e-05 1.89689557e-04 3.12592825e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:17:56 -667.408796 0.002235 FIRE: 1 15:17:56 -667.408797 0.002162 FIRE: 2 15:17:56 -667.408799 0.002019 FIRE: 3 15:17:56 -667.408802 0.001813 FIRE: 4 15:17:56 -667.408806 0.001577 FIRE: 5 15:17:56 -667.408809 0.001444 FIRE: 6 15:17:56 -667.408813 0.001327 FIRE: 7 15:17:56 -667.408817 0.001237 FIRE: 8 15:17:56 -667.408821 0.001170 FIRE: 9 15:17:56 -667.408825 0.001116 FIRE: 10 15:17:56 -667.408830 0.001043 FIRE: 11 15:17:56 -667.408834 0.000911 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.642801 Iterations: 298 Function evaluations: 564 Current VFE: 0.6428014420713453 Energy of Supercell: -669.601639597204 Unrelaxed Cell Volume: 9974.830801270597 Current Relaxed Cell Volume: 9972.090770097771 Current Relaxation Volume: 2.7400311728251836 Current Cell: [[ 1.91928329e+01 0.00000000e+00 0.00000000e+00] [-9.59641608e+00 1.66214814e+01 0.00000000e+00] [-9.95231648e-05 5.56923036e-06 3.12591678e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:18:11 -667.408834 0.000914 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.642801 Iterations: 213 Function evaluations: 439 Step Time Energy fmax FIRE: 0 15:18:23 -667.408834 0.000914 FIRE: 1 15:18:23 -667.408835 0.000887 FIRE: 2 15:18:23 -667.408835 0.000833 FIRE: 3 15:18:24 -667.408836 0.000757 FIRE: 4 15:18:24 -667.408837 0.000663 FIRE: 5 15:18:24 -667.408838 0.000560 FIRE: 6 15:18:24 -667.408839 0.000586 FIRE: 7 15:18:24 -667.408840 0.000603 FIRE: 8 15:18:24 -667.408841 0.000606 FIRE: 9 15:18:24 -667.408842 0.000585 FIRE: 10 15:18:24 -667.408844 0.000530 FIRE: 11 15:18:24 -667.408846 0.000433 FIRE: 12 15:18:24 -667.408848 0.000332 FIRE: 13 15:18:24 -667.408850 0.000231 FIRE: 14 15:18:24 -667.408852 0.000193 FIRE: 15 15:18:24 -667.408853 0.000183 FIRE: 16 15:18:24 -667.408854 0.000181 FIRE: 17 15:18:24 -667.408855 0.000122 FIRE: 18 15:18:24 -667.408855 0.000116 FIRE: 19 15:18:24 -667.408855 0.000106 FIRE: 20 15:18:24 -667.408855 0.000090 Optimization terminated successfully. Current function value: 0.642781 Iterations: 304 Function evaluations: 610 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.6427808998381579 Vacancy Formation Energy (unrelaxed): 0.659845031386908 Unrelaxed Cell Volume: 9974.830801270597 Relaxed Cell Volume: 9972.090770097771 Relaxation Volume: 2.7400311728251836 Relaxed Cell Vector: [19.192838094178605, -9.596418391282947, 16.62148550450271, -7.211444662449911e-07, 8.470573695721962e-06, 31.259121885582047] Unrelaxed Cell Vector: [19.177714396070222, -9.588857198035111, 16.608387853519353, 0.0, 0.0, 31.317076468799534] Relaxed Cell: [[ 1.91928381e+01 0.00000000e+00 0.00000000e+00] [-9.59641839e+00 1.66214855e+01 0.00000000e+00] [-7.21144466e-07 8.47057370e-06 3.12591219e+01]] Unrelaxed Cell: [[19.1777144 0. 0. ] [-9.5888572 16.60838785 0. ] [ 0. 0. 31.31707647]] Supercell Size: 7 Unrelaxed Cell: [[ 22.37400013 0. 0. ] [-11.18700006 19.3764525 0. ] [ 0. 0. 36.53658921]] Unrelaxed Cell Vector: [22.37400012874859, -11.187000064374296, 19.37645249577258, 0.0, 0.0, 36.536589213599456] Unrelaxed Cell Energy: -1063.3026036196402 Energy of Unrelaxed Cell With Vacancy: -1063.3026036196402 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:18:41 -1061.092755 0.058008 FIRE: 1 15:18:41 -1061.093190 0.056454 FIRE: 2 15:18:41 -1061.094013 0.053406 FIRE: 3 15:18:41 -1061.095138 0.048966 FIRE: 4 15:18:41 -1061.096447 0.043293 FIRE: 5 15:18:41 -1061.097809 0.036602 FIRE: 6 15:18:41 -1061.099095 0.029179 FIRE: 7 15:18:41 -1061.100198 0.021410 FIRE: 8 15:18:41 -1061.101118 0.013159 FIRE: 9 15:18:41 -1061.101736 0.010345 FIRE: 10 15:18:41 -1061.102002 0.009860 FIRE: 11 15:18:41 -1061.101969 0.015333 FIRE: 12 15:18:41 -1061.101996 0.015039 FIRE: 13 15:18:41 -1061.102049 0.014456 FIRE: 14 15:18:41 -1061.102123 0.013597 FIRE: 15 15:18:41 -1061.102214 0.012479 FIRE: 16 15:18:41 -1061.102314 0.011124 FIRE: 17 15:18:41 -1061.102419 0.009561 FIRE: 18 15:18:41 -1061.102519 0.007824 FIRE: 19 15:18:41 -1061.102618 0.005750 FIRE: 20 15:18:41 -1061.102705 0.003389 FIRE: 21 15:18:41 -1061.102768 0.002637 FIRE: 22 15:18:41 -1061.102798 0.002737 FIRE: 23 15:18:41 -1061.102798 0.005064 FIRE: 24 15:18:41 -1061.102799 0.005005 FIRE: 25 15:18:41 -1061.102803 0.004887 FIRE: 26 15:18:41 -1061.102808 0.004713 FIRE: 27 15:18:41 -1061.102814 0.004485 FIRE: 28 15:18:41 -1061.102821 0.004206 FIRE: 29 15:18:41 -1061.102829 0.003883 FIRE: 30 15:18:41 -1061.102838 0.003519 FIRE: 31 15:18:41 -1061.102847 0.003080 FIRE: 32 15:18:41 -1061.102857 0.002561 FIRE: 33 15:18:41 -1061.102866 0.001971 FIRE: 34 15:18:41 -1061.102875 0.001344 FIRE: 35 15:18:41 -1061.102882 0.001206 FIRE: 36 15:18:41 -1061.102888 0.001385 FIRE: 37 15:18:41 -1061.102893 0.001492 FIRE: 38 15:18:41 -1061.102899 0.001495 FIRE: 39 15:18:42 -1061.102905 0.001628 FIRE: 40 15:18:42 -1061.102914 0.001555 FIRE: 41 15:18:42 -1061.102922 0.001183 FIRE: 42 15:18:42 -1061.102928 0.000661 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.638710 Iterations: 197 Function evaluations: 422 Current VFE: 0.6387102608111945 Energy of Supercell: -1063.3026036196402 Unrelaxed Cell Volume: 15839.661874239884 Current Relaxed Cell Volume: 15837.327422737802 Current Relaxation Volume: 2.33445150208172 Current Cell: [[ 2.23925695e+01 0.00000000e+00 0.00000000e+00] [-1.11962845e+01 1.93925346e+01 0.00000000e+00] [-3.46358526e-05 2.07940499e-04 3.64706404e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:18:54 -1061.113890 0.002456 FIRE: 1 15:18:54 -1061.113890 0.002400 FIRE: 2 15:18:54 -1061.113892 0.002289 FIRE: 3 15:18:54 -1061.113893 0.002128 FIRE: 4 15:18:54 -1061.113896 0.001920 FIRE: 5 15:18:54 -1061.113898 0.001674 FIRE: 6 15:18:54 -1061.113900 0.001398 FIRE: 7 15:18:54 -1061.113903 0.001104 FIRE: 8 15:18:55 -1061.113905 0.000809 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.638695 Iterations: 217 Function evaluations: 452 Current VFE: 0.6386950380617691 Energy of Supercell: -1063.3026036196402 Unrelaxed Cell Volume: 15839.661874239884 Current Relaxed Cell Volume: 15837.332659929134 Current Relaxation Volume: 2.3292143107501033 Current Cell: [[ 2.23925883e+01 0.00000000e+00 0.00000000e+00] [-1.11962934e+01 1.93925501e+01 0.00000000e+00] [-6.52908232e-05 1.57910324e-05 3.64705927e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:19:08 -1061.113905 0.000811 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.638695 Iterations: 193 Function evaluations: 413 Step Time Energy fmax FIRE: 0 15:19:21 -1061.113905 0.000810 FIRE: 1 15:19:21 -1061.113905 0.000800 FIRE: 2 15:19:21 -1061.113905 0.000779 FIRE: 3 15:19:21 -1061.113906 0.000749 FIRE: 4 15:19:21 -1061.113906 0.000712 FIRE: 5 15:19:21 -1061.113907 0.000667 FIRE: 6 15:19:21 -1061.113908 0.000617 FIRE: 7 15:19:21 -1061.113909 0.000563 FIRE: 8 15:19:21 -1061.113910 0.000500 FIRE: 9 15:19:21 -1061.113911 0.000427 FIRE: 10 15:19:21 -1061.113912 0.000401 FIRE: 11 15:19:21 -1061.113913 0.000407 FIRE: 12 15:19:21 -1061.113915 0.000383 FIRE: 13 15:19:21 -1061.113916 0.000323 FIRE: 14 15:19:21 -1061.113917 0.000230 FIRE: 15 15:19:21 -1061.113918 0.000199 FIRE: 16 15:19:21 -1061.113919 0.000219 FIRE: 17 15:19:21 -1061.113920 0.000190 FIRE: 18 15:19:21 -1061.113920 0.000198 FIRE: 19 15:19:21 -1061.113920 0.000191 FIRE: 20 15:19:21 -1061.113920 0.000178 Optimization terminated successfully. Current function value: 0.638680 Iterations: 257 Function evaluations: 541 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.6386795892617556 Vacancy Formation Energy (unrelaxed): 0.659845031387249 Unrelaxed Cell Volume: 15839.661874239884 Relaxed Cell Volume: 15837.332659929134 Relaxation Volume: 2.3292143107501033 Relaxed Cell Vector: [22.392605880574738, -11.196299224161702, 19.392566083836932, -6.103694014123842e-05, 1.630182398470318e-05, 36.47052990379672] Unrelaxed Cell Vector: [22.37400012874859, -11.187000064374296, 19.37645249577258, 0.0, 0.0, 36.536589213599456] Relaxed Cell: [[ 2.23926059e+01 0.00000000e+00 0.00000000e+00] [-1.11962992e+01 1.93925661e+01 0.00000000e+00] [-6.10369401e-05 1.63018240e-05 3.64705299e+01]] Unrelaxed Cell: [[ 22.37400013 0. 0. ] [-11.18700006 19.3764525 0. ] [ 0. 0. 36.53658921]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.6598450313875901, 0.659845031386908, 0.659845031387249] Formation Energy By Size: [0.6457899852911737, 0.6427808998381579, 0.6386795892617556] Relaxation Volume By Size: [3.0450074525479067, 2.7400311728251836, 2.3292143107501033] [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: [0.65984503 0.65984503] Fitting Results: (array([6.59845031e-01, 2.02365939e-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: [0.64578999 0.6427809 ] Fitting Results: (array([0.63864754, 0.89280557]), 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: [3.04500745 2.74003117] Fitting Results: (array([ 2.32110771, 90.48746761]), 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: [0.65984503 0.65984503] Fitting Results: (array([ 6.59845031e-01, -1.99034840e-10]), 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: [0.6427809 0.63867959] Fitting Results: (array([0.63170413, 2.39258187]), 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: [2.74003117 2.32921431] Fitting Results: (array([ 1.63050217, 239.65826518]), 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: [0.65984503 0.65984503 0.65984503] Fitting Results: (array([6.59845031e-01, 8.58720936e-11]), array([1.33898165e-25]), 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: [0.64578999 0.6427809 0.63867959] Fitting Results: (array([0.63553483, 1.32813663]), array([1.8699488e-06]), 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: [3.04500745 2.74003117 2.32921431] Fitting Results: (array([ 2.01151092, 133.7863789 ]), array([0.01849883]), 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: [0.65984503 0.65984503 0.65984503] Fitting Results: (array([ 6.59845031e-01, -2.35139499e-09, 1.03901034e-08]), 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: [0.64578999 0.6427809 0.63867959] Fitting Results: (array([ 0.62442475, 10.43629698, -38.82821393]), 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: [3.04500745 2.74003117 2.32921431] Fitting Results: (array([ 9.06480226e-01, 1.03970251e+03, -3.86193304e+03]), 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: [0.65984503 0.65984503 0.65984503] Fitting Results: (array([ 6.59845031e-01, -1.18084473e-09, 2.43570662e-08]), 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: [0.64578999 0.6427809 0.63867959] Fitting Results: (array([ 0.62642219, 6.06190589, -91.02328869]), 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: [3.04500745 2.74003117 2.32921431] Fitting Results: (array([ 1.10514955e+00, 6.04616686e+02, -9.05336121e+03]), 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: [0.65984503 0.65984503 0.65984503] Fitting Results: (array([ 6.59845031e-01, -7.94503922e-10, 7.89308138e-08]), 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: [0.64578999 0.6427809 0.63867959] Fitting Results: (array([ 0.62772282, 4.6181355 , -294.96747183]), 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: [3.04500745 2.74003117 2.32921431] Fitting Results: (array([ 1.23451275e+00, 4.61016350e+02, -2.93380640e+04]), 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: [[0.6598450313859711, 0.6598450313878294], [0.6598450313868042], [0.6598450313897768], [0.6598450313892422], [0.6598450313888947]] Formation Energy Fits By Size: [[0.6386475406993999, 0.6317041319034652], [0.6355348273962185], [0.624424751714179], [0.6264221905705838], [0.6277228195204755]] Relaxation Volume Fits By Size: [[2.321107711667597, 1.6305021673783142], [2.0115109230961505], [0.9064802257847092], [1.1051495522140662], [1.2345127497812491]] [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" 0.6598450313878294 "source-unit" "eV" "source-std-uncert-value" 1.5448800013473496e-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" [ "hcp" ] } "host-a" { "source-value" 3.19628573267837 "source-unit" "angstrom" } "host-b" { "source-value" 3.19628573267837 "source-unit" "angstrom" } "host-c" { "source-value" 5.219512744799922 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5500037953638386 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.19628573267837 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.19628573267837 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.219512744799922 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } { "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" 0.6317041319034652 "source-unit" "eV" "source-std-uncert-value" 0.00727939658251934 } "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" [ "hcp" ] } "host-a" { "source-value" 3.19628573267837 "source-unit" "angstrom" } "host-b" { "source-value" 3.19628573267837 "source-unit" "angstrom" } "host-c" { "source-value" 5.219512744799922 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5500037953638386 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.19628573267837 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.19628573267837 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.219512744799922 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.6305021673783142 "source-unit" "angstrom^3" "source-std-uncert-value" 0.7240241576450441 } "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" [ "hcp" ] } "host-a" { "source-value" 3.19628573267837 "source-unit" "angstrom" } "host-b" { "source-value" 3.19628573267837 "source-unit" "angstrom" } "host-c" { "source-value" 5.219512744799922 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } } ]