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: Si diamond Tersoff_LAMMPS_Erhart_Albe_SiII_CSi__MO_408791041969_001 [5.42939171195] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.28817514 0. 0. ] [ 0. 16.28817514 0. ] [ 0. 0. 16.28817514]] Unrelaxed Cell Vector: [16.28817513585, 0.0, 16.28817513585, 0.0, 0.0, 16.28817513585] Unrelaxed Cell Energy: -998.859113998 Energy of Unrelaxed Cell With Vacancy: -998.859113998 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:07 -991.074203 0.2110 FIRE: 1 22:16:07 -991.080235 0.1749 FIRE: 2 22:16:07 -991.087604 0.1098 FIRE: 3 22:16:07 -991.091101 0.0577 FIRE: 4 22:16:07 -991.090135 0.0918 FIRE: 5 22:16:07 -991.090517 0.0857 FIRE: 6 22:16:07 -991.091182 0.0738 FIRE: 7 22:16:07 -991.091963 0.0571 FIRE: 8 22:16:07 -991.092669 0.0367 FIRE: 9 22:16:07 -991.093142 0.0220 FIRE: 10 22:16:07 -991.093315 0.0200 FIRE: 11 22:16:07 -991.093261 0.0258 FIRE: 12 22:16:07 -991.093272 0.0254 FIRE: 13 22:16:07 -991.093295 0.0244 FIRE: 14 22:16:07 -991.093327 0.0231 FIRE: 15 22:16:07 -991.093367 0.0216 FIRE: 16 22:16:07 -991.093412 0.0202 FIRE: 17 22:16:07 -991.093460 0.0186 FIRE: 18 22:16:07 -991.093507 0.0168 FIRE: 19 22:16:07 -991.093556 0.0146 FIRE: 20 22:16:07 -991.093602 0.0120 FIRE: 21 22:16:07 -991.093644 0.0091 FIRE: 22 22:16:07 -991.093676 0.0087 FIRE: 23 22:16:07 -991.093701 0.0109 FIRE: 24 22:16:07 -991.093724 0.0124 FIRE: 25 22:16:07 -991.093753 0.0127 FIRE: 26 22:16:07 -991.093793 0.0116 FIRE: 27 22:16:07 -991.093844 0.0097 FIRE: 28 22:16:07 -991.093896 0.0061 FIRE: 29 22:16:07 -991.093929 0.0036 FIRE: 30 22:16:07 -991.093933 0.0052 FIRE: 31 22:16:07 -991.093935 0.0050 FIRE: 32 22:16:07 -991.093938 0.0045 FIRE: 33 22:16:07 -991.093942 0.0038 FIRE: 34 22:16:07 -991.093947 0.0030 FIRE: 35 22:16:07 -991.093951 0.0020 FIRE: 36 22:16:07 -991.093954 0.0019 FIRE: 37 22:16:07 -991.093956 0.0022 FIRE: 38 22:16:07 -991.093957 0.0024 FIRE: 39 22:16:07 -991.093958 0.0025 FIRE: 40 22:16:07 -991.093959 0.0023 FIRE: 41 22:16:07 -991.093961 0.0024 FIRE: 42 22:16:07 -991.093964 0.0020 FIRE: 43 22:16:07 -991.093966 0.0012 FIRE: 44 22:16:07 -991.093967 0.0010 FIRE: 45 22:16:07 -991.093967 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140432 Iterations: 431 Function evaluations: 762 Current VFE: 3.14043245712 Energy of Supercell: -998.859113998 Unrelaxed Cell Volume: 4321.32859144 Current Relaxed Cell Volume: 4319.05534177 Current Relaxation Volume: 2.27324966633 Current Cell: [[ 1.62853187e+01 0.00000000e+00 0.00000000e+00] [ 4.42371219e-07 1.62853179e+01 0.00000000e+00] [-7.07736236e-08 -2.03644306e-07 1.62853188e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:10 -991.094334 0.0037 FIRE: 1 22:16:10 -991.094335 0.0035 FIRE: 2 22:16:10 -991.094336 0.0030 FIRE: 3 22:16:10 -991.094337 0.0024 FIRE: 4 22:16:10 -991.094339 0.0017 FIRE: 5 22:16:10 -991.094340 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140426 Iterations: 150 Function evaluations: 328 Current VFE: 3.14042591828 Energy of Supercell: -998.859113998 Unrelaxed Cell Volume: 4321.32859144 Current Relaxed Cell Volume: 4319.03099265 Current Relaxation Volume: 2.29759879269 Current Cell: [[ 1.62852878e+01 0.00000000e+00 0.00000000e+00] [ 4.54237462e-07 1.62852880e+01 0.00000000e+00] [-7.04218506e-08 -2.02983017e-07 1.62852879e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:11 -991.094340 0.0010 FIRE: 1 22:16:11 -991.094341 0.0011 FIRE: 2 22:16:11 -991.094341 0.0011 FIRE: 3 22:16:11 -991.094341 0.0011 FIRE: 4 22:16:11 -991.094342 0.0011 FIRE: 5 22:16:11 -991.094342 0.0010 FIRE: 6 22:16:11 -991.094343 0.0008 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140423 Iterations: 137 Function evaluations: 325 Current VFE: 3.14042341936 Energy of Supercell: -998.859113998 Unrelaxed Cell Volume: 4321.32859144 Current Relaxed Cell Volume: 4319.01924711 Current Relaxation Volume: 2.30934433216 Current Cell: [[ 1.62852730e+01 0.00000000e+00 0.00000000e+00] [ 4.54939823e-07 1.62852730e+01 0.00000000e+00] [-7.20053172e-08 -2.08885132e-07 1.62852733e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:12 -991.094343 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140423 Iterations: 117 Function evaluations: 289 Step Time Energy fmax FIRE: 0 22:16:13 -991.094343 0.0008 FIRE: 1 22:16:13 -991.094343 0.0008 FIRE: 2 22:16:13 -991.094343 0.0007 FIRE: 3 22:16:13 -991.094343 0.0005 FIRE: 4 22:16:13 -991.094343 0.0004 FIRE: 5 22:16:13 -991.094343 0.0003 FIRE: 6 22:16:13 -991.094343 0.0003 FIRE: 7 22:16:13 -991.094343 0.0002 FIRE: 8 22:16:13 -991.094344 0.0001 FIRE: 9 22:16:13 -991.094344 0.0001 FIRE: 10 22:16:13 -991.094344 0.0001 FIRE: 11 22:16:13 -991.094344 0.0001 FIRE: 12 22:16:13 -991.094344 0.0001 FIRE: 13 22:16:13 -991.094344 0.0001 FIRE: 14 22:16:13 -991.094344 0.0001 FIRE: 15 22:16:13 -991.094344 0.0001 FIRE: 16 22:16:13 -991.094344 0.0001 FIRE: 17 22:16:13 -991.094344 0.0001 FIRE: 18 22:16:13 -991.094344 0.0001 FIRE: 19 22:16:13 -991.094344 0.0001 Optimization terminated successfully. Current function value: 3.140423 Iterations: 194 Function evaluations: 456 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.14042263244 Vacancy Formation Energy (unrelaxed): 3.16056285947 Unrelaxed Cell Volume: 4321.32859144 Relaxed Cell Volume: 4319.01924711 Relaxation Volume: 2.30934433216 Relaxed Cell Vector: [16.285257036348412, 4.5250235206875215e-07, 16.285256949247433, -7.170872902150306e-08, -2.1599612774360782e-07, 16.28525710574791] Unrelaxed Cell Vector: [16.28817513585, 0.0, 16.28817513585, 0.0, 0.0, 16.28817513585] Relaxed Cell: [[ 1.62852570e+01 0.00000000e+00 0.00000000e+00] [ 4.52502352e-07 1.62852569e+01 0.00000000e+00] [-7.17087290e-08 -2.15996128e-07 1.62852571e+01]] Unrelaxed Cell: [[16.28817514 0. 0. ] [ 0. 16.28817514 0. ] [ 0. 0. 16.28817514]] Supercell Size: 4 Unrelaxed Cell: [[21.71756685 0. 0. ] [ 0. 21.71756685 0. ] [ 0. 0. 21.71756685]] Unrelaxed Cell Vector: [21.7175668478, 0.0, 21.7175668478, 0.0, 0.0, 21.7175668478] Unrelaxed Cell Energy: -2367.666048 Energy of Unrelaxed Cell With Vacancy: -2367.666048 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:14 -2359.881137 0.2110 FIRE: 1 22:16:14 -2359.887169 0.1749 FIRE: 2 22:16:14 -2359.894538 0.1098 FIRE: 3 22:16:14 -2359.898035 0.0577 FIRE: 4 22:16:14 -2359.897069 0.0918 FIRE: 5 22:16:14 -2359.897451 0.0857 FIRE: 6 22:16:14 -2359.898116 0.0738 FIRE: 7 22:16:14 -2359.898897 0.0571 FIRE: 8 22:16:14 -2359.899603 0.0367 FIRE: 9 22:16:14 -2359.900076 0.0220 FIRE: 10 22:16:14 -2359.900250 0.0200 FIRE: 11 22:16:14 -2359.900197 0.0258 FIRE: 12 22:16:14 -2359.900209 0.0254 FIRE: 13 22:16:14 -2359.900232 0.0244 FIRE: 14 22:16:14 -2359.900264 0.0231 FIRE: 15 22:16:14 -2359.900304 0.0216 FIRE: 16 22:16:14 -2359.900350 0.0202 FIRE: 17 22:16:14 -2359.900398 0.0186 FIRE: 18 22:16:14 -2359.900446 0.0168 FIRE: 19 22:16:14 -2359.900496 0.0146 FIRE: 20 22:16:14 -2359.900544 0.0120 FIRE: 21 22:16:14 -2359.900587 0.0091 FIRE: 22 22:16:14 -2359.900623 0.0087 FIRE: 23 22:16:14 -2359.900651 0.0110 FIRE: 24 22:16:14 -2359.900679 0.0124 FIRE: 25 22:16:14 -2359.900713 0.0128 FIRE: 26 22:16:14 -2359.900760 0.0117 FIRE: 27 22:16:14 -2359.900820 0.0097 FIRE: 28 22:16:14 -2359.900882 0.0060 FIRE: 29 22:16:14 -2359.900926 0.0040 FIRE: 30 22:16:14 -2359.900942 0.0051 FIRE: 31 22:16:14 -2359.900944 0.0049 FIRE: 32 22:16:14 -2359.900948 0.0044 FIRE: 33 22:16:14 -2359.900952 0.0038 FIRE: 34 22:16:14 -2359.900958 0.0029 FIRE: 35 22:16:14 -2359.900962 0.0022 FIRE: 36 22:16:14 -2359.900967 0.0020 FIRE: 37 22:16:14 -2359.900970 0.0023 FIRE: 38 22:16:14 -2359.900973 0.0026 FIRE: 39 22:16:14 -2359.900976 0.0027 FIRE: 40 22:16:14 -2359.900980 0.0026 FIRE: 41 22:16:14 -2359.900985 0.0027 FIRE: 42 22:16:14 -2359.900992 0.0023 FIRE: 43 22:16:14 -2359.900999 0.0016 FIRE: 44 22:16:14 -2359.901005 0.0013 FIRE: 45 22:16:14 -2359.901010 0.0020 FIRE: 46 22:16:14 -2359.901015 0.0021 FIRE: 47 22:16:14 -2359.901021 0.0014 FIRE: 48 22:16:14 -2359.901025 0.0010 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140519 Iterations: 344 Function evaluations: 630 Current VFE: 3.14051917958 Energy of Supercell: -2367.666048 Unrelaxed Cell Volume: 10243.1492538 Current Relaxed Cell Volume: 10240.8711482 Current Relaxation Volume: 2.27810557615 Current Cell: [[ 2.17159567e+01 0.00000000e+00 0.00000000e+00] [ 2.18216153e-07 2.17159567e+01 0.00000000e+00] [-2.27453334e-07 -5.79619373e-08 2.17159567e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:19 -2359.901181 0.0015 FIRE: 1 22:16:19 -2359.901182 0.0013 FIRE: 2 22:16:19 -2359.901182 0.0011 FIRE: 3 22:16:19 -2359.901183 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140517 Iterations: 124 Function evaluations: 304 Current VFE: 3.14051738439 Energy of Supercell: -2367.666048 Unrelaxed Cell Volume: 10243.1492538 Current Relaxed Cell Volume: 10240.866888 Current Relaxation Volume: 2.28236576621 Current Cell: [[ 2.17159537e+01 0.00000000e+00 0.00000000e+00] [ 2.21225789e-07 2.17159534e+01 0.00000000e+00] [-2.33440527e-07 -5.72252855e-08 2.17159541e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:21 -2359.901183 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140517 Iterations: 111 Function evaluations: 274 Step Time Energy fmax FIRE: 0 22:16:22 -2359.901183 0.0007 FIRE: 1 22:16:22 -2359.901183 0.0007 FIRE: 2 22:16:22 -2359.901183 0.0007 FIRE: 3 22:16:22 -2359.901184 0.0007 FIRE: 4 22:16:22 -2359.901184 0.0007 FIRE: 5 22:16:22 -2359.901185 0.0005 FIRE: 6 22:16:22 -2359.901185 0.0004 FIRE: 7 22:16:23 -2359.901185 0.0002 FIRE: 8 22:16:23 -2359.901186 0.0003 FIRE: 9 22:16:23 -2359.901186 0.0002 FIRE: 10 22:16:23 -2359.901186 0.0002 FIRE: 11 22:16:23 -2359.901186 0.0002 FIRE: 12 22:16:23 -2359.901186 0.0002 FIRE: 13 22:16:23 -2359.901186 0.0002 FIRE: 14 22:16:23 -2359.901186 0.0002 FIRE: 15 22:16:23 -2359.901186 0.0002 FIRE: 16 22:16:23 -2359.901186 0.0002 FIRE: 17 22:16:23 -2359.901186 0.0002 FIRE: 18 22:16:23 -2359.901186 0.0002 FIRE: 19 22:16:23 -2359.901186 0.0001 Optimization terminated successfully. Current function value: 3.140514 Iterations: 163 Function evaluations: 413 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.14051410009 Vacancy Formation Energy (unrelaxed): 3.16056285947 Unrelaxed Cell Volume: 10243.1492538 Relaxed Cell Volume: 10240.866888 Relaxation Volume: 2.28236576621 Relaxed Cell Vector: [21.715940822685347, 2.2386154387605752e-07, 21.71594109367862, -2.3963768289195344e-07, -5.865700085356108e-08, 21.715941018041924] Unrelaxed Cell Vector: [21.7175668478, 0.0, 21.7175668478, 0.0, 0.0, 21.7175668478] Relaxed Cell: [[ 2.17159408e+01 0.00000000e+00 0.00000000e+00] [ 2.23861544e-07 2.17159411e+01 0.00000000e+00] [-2.39637683e-07 -5.86570009e-08 2.17159410e+01]] Unrelaxed Cell: [[21.71756685 0. 0. ] [ 0. 21.71756685 0. ] [ 0. 0. 21.71756685]] Supercell Size: 5 Unrelaxed Cell: [[27.14695856 0. 0. ] [ 0. 27.14695856 0. ] [ 0. 0. 27.14695856]] Unrelaxed Cell Vector: [27.14695855975, 0.0, 27.14695855975, 0.0, 0.0, 27.14695855975] Unrelaxed Cell Energy: -4624.34774999 Energy of Unrelaxed Cell With Vacancy: -4624.34774999 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:25 -4616.562839 0.2110 FIRE: 1 22:16:25 -4616.568871 0.1749 FIRE: 2 22:16:25 -4616.576240 0.1098 FIRE: 3 22:16:25 -4616.579737 0.0577 FIRE: 4 22:16:25 -4616.578771 0.0918 FIRE: 5 22:16:25 -4616.579153 0.0857 FIRE: 6 22:16:25 -4616.579818 0.0738 FIRE: 7 22:16:25 -4616.580599 0.0571 FIRE: 8 22:16:25 -4616.581305 0.0367 FIRE: 9 22:16:25 -4616.581778 0.0220 FIRE: 10 22:16:25 -4616.581952 0.0200 FIRE: 11 22:16:25 -4616.581899 0.0258 FIRE: 12 22:16:25 -4616.581911 0.0254 FIRE: 13 22:16:25 -4616.581934 0.0244 FIRE: 14 22:16:26 -4616.581966 0.0231 FIRE: 15 22:16:26 -4616.582006 0.0216 FIRE: 16 22:16:26 -4616.582052 0.0202 FIRE: 17 22:16:26 -4616.582100 0.0186 FIRE: 18 22:16:26 -4616.582148 0.0168 FIRE: 19 22:16:26 -4616.582198 0.0146 FIRE: 20 22:16:26 -4616.582246 0.0120 FIRE: 21 22:16:26 -4616.582289 0.0091 FIRE: 22 22:16:26 -4616.582325 0.0087 FIRE: 23 22:16:26 -4616.582353 0.0110 FIRE: 24 22:16:26 -4616.582381 0.0124 FIRE: 25 22:16:26 -4616.582415 0.0128 FIRE: 26 22:16:26 -4616.582463 0.0117 FIRE: 27 22:16:26 -4616.582523 0.0097 FIRE: 28 22:16:26 -4616.582586 0.0060 FIRE: 29 22:16:26 -4616.582632 0.0040 FIRE: 30 22:16:26 -4616.582650 0.0051 FIRE: 31 22:16:26 -4616.582652 0.0048 FIRE: 32 22:16:26 -4616.582656 0.0044 FIRE: 33 22:16:26 -4616.582661 0.0037 FIRE: 34 22:16:26 -4616.582666 0.0029 FIRE: 35 22:16:26 -4616.582671 0.0022 FIRE: 36 22:16:26 -4616.582676 0.0020 FIRE: 37 22:16:26 -4616.582680 0.0023 FIRE: 38 22:16:26 -4616.582684 0.0026 FIRE: 39 22:16:26 -4616.582688 0.0027 FIRE: 40 22:16:26 -4616.582693 0.0026 FIRE: 41 22:16:26 -4616.582699 0.0026 FIRE: 42 22:16:26 -4616.582707 0.0023 FIRE: 43 22:16:26 -4616.582716 0.0017 FIRE: 44 22:16:26 -4616.582724 0.0014 FIRE: 45 22:16:26 -4616.582731 0.0021 FIRE: 46 22:16:26 -4616.582739 0.0022 FIRE: 47 22:16:26 -4616.582748 0.0014 FIRE: 48 22:16:26 -4616.582755 0.0011 FIRE: 49 22:16:26 -4616.582760 0.0018 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140557 Iterations: 334 Function evaluations: 619 Current VFE: 3.14055718435 Energy of Supercell: -4624.34774999 Unrelaxed Cell Volume: 20006.1508863 Current Relaxed Cell Volume: 20003.8724004 Current Relaxation Volume: 2.27848593392 Current Cell: [[ 2.71459284e+01 0.00000000e+00 0.00000000e+00] [-1.44989956e-07 2.71459276e+01 0.00000000e+00] [-4.01633858e-07 6.81042444e-07 2.71459277e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:34 -4616.582845 0.0014 FIRE: 1 22:16:34 -4616.582846 0.0012 FIRE: 2 22:16:34 -4616.582847 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140556 Iterations: 122 Function evaluations: 290 Current VFE: 3.14055565915 Energy of Supercell: -4624.34774999 Unrelaxed Cell Volume: 20006.1508863 Current Relaxed Cell Volume: 20003.8708967 Current Relaxation Volume: 2.27998961241 Current Cell: [[ 2.71459271e+01 0.00000000e+00 0.00000000e+00] [-1.47242134e-07 2.71459275e+01 0.00000000e+00] [-4.02784749e-07 6.96436570e-07 2.71459271e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:38 -4616.582847 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140556 Iterations: 124 Function evaluations: 296 Step Time Energy fmax FIRE: 0 22:16:41 -4616.582847 0.0008 FIRE: 1 22:16:41 -4616.582847 0.0007 FIRE: 2 22:16:41 -4616.582847 0.0006 FIRE: 3 22:16:41 -4616.582848 0.0004 FIRE: 4 22:16:41 -4616.582848 0.0003 FIRE: 5 22:16:41 -4616.582849 0.0003 FIRE: 6 22:16:41 -4616.582849 0.0002 FIRE: 7 22:16:41 -4616.582850 0.0002 FIRE: 8 22:16:41 -4616.582850 0.0002 FIRE: 9 22:16:41 -4616.582851 0.0001 FIRE: 10 22:16:41 -4616.582851 0.0001 FIRE: 11 22:16:41 -4616.582851 0.0002 FIRE: 12 22:16:41 -4616.582851 0.0002 FIRE: 13 22:16:41 -4616.582851 0.0001 FIRE: 14 22:16:41 -4616.582851 0.0001 FIRE: 15 22:16:42 -4616.582851 0.0001 FIRE: 16 22:16:42 -4616.582851 0.0001 FIRE: 17 22:16:42 -4616.582851 0.0001 FIRE: 18 22:16:42 -4616.582851 0.0001 FIRE: 19 22:16:42 -4616.582851 0.0001 Optimization terminated successfully. Current function value: 3.140551 Iterations: 189 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.14055103562 Vacancy Formation Energy (unrelaxed): 3.16056285946 Unrelaxed Cell Volume: 20006.1508863 Relaxed Cell Volume: 20003.8708967 Relaxation Volume: 2.27998961241 Relaxed Cell Vector: [27.145921948227823, -1.451632188667066e-07, 27.145921970025732, -4.1212994724302904e-07, 7.146989836188532e-07, 27.1459216493797] Unrelaxed Cell Vector: [27.14695855975, 0.0, 27.14695855975, 0.0, 0.0, 27.14695855975] Relaxed Cell: [[ 2.71459219e+01 0.00000000e+00 0.00000000e+00] [-1.45163219e-07 2.71459220e+01 0.00000000e+00] [-4.12129947e-07 7.14698984e-07 2.71459216e+01]] Unrelaxed Cell: [[27.14695856 0. 0. ] [ 0. 27.14695856 0. ] [ 0. 0. 27.14695856]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.16056285946604, 3.1605628594670634, 3.1605628594634254] Formation Energy By Size: [3.1404226324382307, 3.1405141000877848, 3.140551035624412] Relaxation Volume By Size: [2.3093443321586165, 2.282365766206567, 2.2799896124051884] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.16056286 3.16056286] Fitting Results: (array([ 3.16056286e+00, -4.77802883e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.14042263 3.1405141 ] Fitting Results: (array([ 3.14058085, -0.00427179]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [2.30934433 2.28236577] Fitting Results: (array([2.2626787 , 1.25997195]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.16056286 3.16056286] Fitting Results: (array([3.16056286e+00, 4.77060985e-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: [3.1405141 3.14055104] Fitting Results: (array([ 3.14058979, -0.004844 ]), 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: [2.28236577 2.27998961] Fitting Results: (array([2.2774966 , 0.31162673]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.16056286 3.16056286 3.16056286] Fitting Results: (array([3.16056286e+00, 6.01084804e-11]), array([5.40152917e-24]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.14042263 3.1405141 3.14055104] Fitting Results: (array([ 3.14058468, -0.00438943]), array([6.41882054e-12]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [2.30934433 2.28236577 2.27998961] Fitting Results: (array([2.26903143, 1.06500594]), array([1.76304978e-05]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.16056286 3.16056286 3.16056286] Fitting Results: (array([ 3.16056286e+00, 2.20876217e-09, -5.72523925e-09]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.14042263 3.1405141 3.14055104] Fitting Results: (array([ 3.1405949 , -0.00673169, 0.00624113]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [2.30934433 2.28236577 2.27998961] Fitting Results: (array([ 2.28597488, -2.81685843, 10.34350107]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.16056286 3.16056286 3.16056286] Fitting Results: (array([ 3.16056286e+00, 1.22448036e-09, -8.67957603e-09]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.14042263 3.1405141 3.14055104] Fitting Results: (array([ 3.14059328, -0.00565872, 0.00946167]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [2.30934433 2.28236577 2.27998961] Fitting Results: (array([ 2.28328056, -1.0386061 , 15.68095239]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.16056286 3.16056286 3.16056286] Fitting Results: (array([ 3.16056286e+00, 9.04194750e-10, -1.80775776e-08]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.14042263 3.1405141 3.14055104] Fitting Results: (array([ 3.14059225, -0.00530957, 0.0197065 ]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [2.30934433 2.28236577 2.27998961] Fitting Results: (array([ 2.28157908, -0.45996218, 32.65984803]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([3.160562859467808, 3.1605628594596062]) list([3.1605628594642954]) list([3.1605628594549158]) list([3.1605628594564057]) list([3.1605628594573494])] Formation Energy Fits By Size: [list([3.140580846750971, 3.1405897876628392]) list([3.1405846798956123]) list([3.1405949033392186]) list([3.1405932776228385]) list([3.1405922509752937])] Relaxation Volume Fits By Size: [list([2.262678704565881, 2.277496598580789]) list([2.2690314269538874]) list([2.2859748781460225]) list([2.2832805564295375]) list([2.281579079584898])] [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" 3.1605628594596062 "source-unit" "eV" "source-std-uncert-value" 4.6235263653239745e-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" [ "diamond" ] } "host-a" { "source-value" 5.42939171195 "source-unit" "angstrom" } "host-b" { "source-value" 5.42939171195 "source-unit" "angstrom" } "host-c" { "source-value" 5.42939171195 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.624347749990881 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.42939171195 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.42939171195 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.42939171195 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 3.1405897876628392 "source-unit" "eV" "source-std-uncert-value" 6.895443486066974e-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" [ "diamond" ] } "host-a" { "source-value" 5.42939171195 "source-unit" "angstrom" } "host-b" { "source-value" 5.42939171195 "source-unit" "angstrom" } "host-c" { "source-value" 5.42939171195 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.624347749990881 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.42939171195 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.42939171195 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.42939171195 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.277496598580789 "source-unit" "angstrom^3" "source-std-uncert-value" 0.014645975725700274 } "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" [ "diamond" ] } "host-a" { "source-value" 5.42939171195 "source-unit" "angstrom" } "host-b" { "source-value" 5.42939171195 "source-unit" "angstrom" } "host-c" { "source-value" 5.42939171195 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } ]