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: Ge diamond EDIP_BOP_Belko_Gusakov_Dorozhkin_Ge__MO_129433059219_000 [6.36304944754] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[19.08914834 0. 0. ] [ 0. 19.08914834 0. ] [ 0. 0. 19.08914834]] Unrelaxed Cell Vector: [19.08914834262, 0.0, 19.08914834262, 0.0, 0.0, 19.08914834262] Unrelaxed Cell Energy: -1176.50312327 Energy of Unrelaxed Cell With Vacancy: -1176.50312327 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:04:48 -1167.478715 0.3231 FIRE: 1 22:04:48 -1167.485285 0.3127 FIRE: 2 22:04:48 -1167.497044 0.2926 FIRE: 3 22:04:48 -1167.511650 0.2642 FIRE: 4 22:04:48 -1167.526529 0.2294 FIRE: 5 22:04:48 -1167.539698 0.1909 FIRE: 6 22:04:48 -1167.550435 0.1518 FIRE: 7 22:04:48 -1167.559350 0.1159 FIRE: 8 22:04:48 -1167.568480 0.1046 FIRE: 9 22:04:48 -1167.578599 0.1031 FIRE: 10 22:04:48 -1167.589198 0.0825 FIRE: 11 22:04:48 -1167.598108 0.0495 FIRE: 12 22:04:48 -1167.603359 0.0504 FIRE: 13 22:04:48 -1167.605831 0.0552 FIRE: 14 22:04:48 -1167.606511 0.0530 FIRE: 15 22:04:48 -1167.607741 0.0489 FIRE: 16 22:04:48 -1167.609293 0.0429 FIRE: 17 22:04:48 -1167.610900 0.0356 FIRE: 18 22:04:48 -1167.612333 0.0275 FIRE: 19 22:04:48 -1167.613461 0.0198 FIRE: 20 22:04:48 -1167.614293 0.0264 FIRE: 21 22:04:48 -1167.615003 0.0315 FIRE: 22 22:04:48 -1167.615694 0.0322 FIRE: 23 22:04:48 -1167.616411 0.0271 FIRE: 24 22:04:48 -1167.617029 0.0159 FIRE: 25 22:04:48 -1167.617284 0.0220 FIRE: 26 22:04:48 -1167.617313 0.0218 FIRE: 27 22:04:48 -1167.617370 0.0214 FIRE: 28 22:04:48 -1167.617449 0.0208 FIRE: 29 22:04:48 -1167.617546 0.0200 FIRE: 30 22:04:48 -1167.617655 0.0191 FIRE: 31 22:04:48 -1167.617769 0.0180 FIRE: 32 22:04:48 -1167.617882 0.0168 FIRE: 33 22:04:48 -1167.618001 0.0153 FIRE: 34 22:04:49 -1167.618120 0.0136 FIRE: 35 22:04:49 -1167.618232 0.0115 FIRE: 36 22:04:49 -1167.618332 0.0092 FIRE: 37 22:04:49 -1167.618417 0.0067 FIRE: 38 22:04:49 -1167.618484 0.0046 FIRE: 39 22:04:49 -1167.618539 0.0050 FIRE: 40 22:04:49 -1167.618587 0.0049 FIRE: 41 22:04:49 -1167.618635 0.0041 FIRE: 42 22:04:49 -1167.618680 0.0040 FIRE: 43 22:04:49 -1167.618707 0.0042 FIRE: 44 22:04:49 -1167.618711 0.0041 FIRE: 45 22:04:49 -1167.618719 0.0039 FIRE: 46 22:04:49 -1167.618729 0.0035 FIRE: 47 22:04:49 -1167.618740 0.0031 FIRE: 48 22:04:49 -1167.618752 0.0026 FIRE: 49 22:04:49 -1167.618762 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.436376 Iterations: 266 Function evaluations: 518 Current VFE: 3.43637553754 Energy of Supercell: -1176.50312327 Unrelaxed Cell Volume: 6956.0013669 Current Relaxed Cell Volume: 6965.18854302 Current Relaxation Volume: -9.18717612809 Current Cell: [[ 1.90975486e+01 0.00000000e+00 0.00000000e+00] [ 7.29121318e-05 1.90975498e+01 0.00000000e+00] [ 3.64983958e-05 -3.25999465e-06 1.90975477e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:04:54 -1167.619974 0.0031 FIRE: 1 22:04:54 -1167.619976 0.0030 FIRE: 2 22:04:54 -1167.619978 0.0028 FIRE: 3 22:04:54 -1167.619981 0.0024 FIRE: 4 22:04:54 -1167.619984 0.0021 FIRE: 5 22:04:54 -1167.619987 0.0016 FIRE: 6 22:04:54 -1167.619989 0.0012 FIRE: 7 22:04:55 -1167.619990 0.0015 FIRE: 8 22:04:55 -1167.619992 0.0017 FIRE: 9 22:04:55 -1167.619994 0.0016 FIRE: 10 22:04:55 -1167.619996 0.0012 FIRE: 11 22:04:55 -1167.619998 0.0006 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.436351 Iterations: 269 Function evaluations: 519 Current VFE: 3.43635145349 Energy of Supercell: -1176.50312327 Unrelaxed Cell Volume: 6956.0013669 Current Relaxed Cell Volume: 6965.31521244 Current Relaxation Volume: -9.31384554618 Current Cell: [[ 1.90976648e+01 0.00000000e+00 0.00000000e+00] [ 2.36757027e-05 1.90976647e+01 0.00000000e+00] [ 4.24701663e-05 -4.37685378e-06 1.90976638e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:00 -1167.619998 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.436351 Iterations: 208 Function evaluations: 413 Step Time Energy fmax FIRE: 0 22:05:05 -1167.619998 0.0007 FIRE: 1 22:05:05 -1167.619998 0.0007 FIRE: 2 22:05:05 -1167.619998 0.0007 FIRE: 3 22:05:05 -1167.619999 0.0007 FIRE: 4 22:05:05 -1167.619999 0.0007 FIRE: 5 22:05:05 -1167.619999 0.0007 FIRE: 6 22:05:05 -1167.619999 0.0007 FIRE: 7 22:05:05 -1167.620000 0.0007 FIRE: 8 22:05:05 -1167.620000 0.0007 FIRE: 9 22:05:05 -1167.620000 0.0006 FIRE: 10 22:05:05 -1167.620000 0.0005 FIRE: 11 22:05:05 -1167.620001 0.0004 FIRE: 12 22:05:05 -1167.620001 0.0002 FIRE: 13 22:05:05 -1167.620001 0.0001 FIRE: 14 22:05:05 -1167.620001 0.0002 FIRE: 15 22:05:05 -1167.620001 0.0001 FIRE: 16 22:05:05 -1167.620001 0.0001 FIRE: 17 22:05:05 -1167.620001 0.0001 FIRE: 18 22:05:05 -1167.620001 0.0001 FIRE: 19 22:05:05 -1167.620001 0.0001 Optimization terminated successfully. Current function value: 3.436348 Iterations: 275 Function evaluations: 582 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.4363483789 Vacancy Formation Energy (unrelaxed): 3.577634324 Unrelaxed Cell Volume: 6956.0013669 Relaxed Cell Volume: 6965.31521244 Relaxation Volume: -9.31384554618 Relaxed Cell Vector: [19.097716309001783, 3.079297536787948e-05, 19.097716320841897, 7.49129185652963e-06, -4.653598034152994e-06, 19.097716322430948] Unrelaxed Cell Vector: [19.08914834262, 0.0, 19.08914834262, 0.0, 0.0, 19.08914834262] Relaxed Cell: [[ 1.90977163e+01 0.00000000e+00 0.00000000e+00] [ 3.07929754e-05 1.90977163e+01 0.00000000e+00] [ 7.49129186e-06 -4.65359803e-06 1.90977163e+01]] Unrelaxed Cell: [[19.08914834 0. 0. ] [ 0. 19.08914834 0. ] [ 0. 0. 19.08914834]] Supercell Size: 4 Unrelaxed Cell: [[25.45219779 0. 0. ] [ 0. 25.45219779 0. ] [ 0. 0. 25.45219779]] Unrelaxed Cell Vector: [25.45219779016, 0.0, 25.45219779016, 0.0, 0.0, 25.45219779016] Unrelaxed Cell Energy: -2788.74814405 Energy of Unrelaxed Cell With Vacancy: -2788.74814405 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:12 -2779.723736 0.3231 FIRE: 1 22:05:12 -2779.730306 0.3127 FIRE: 2 22:05:12 -2779.742065 0.2926 FIRE: 3 22:05:12 -2779.756671 0.2642 FIRE: 4 22:05:12 -2779.771549 0.2294 FIRE: 5 22:05:12 -2779.784719 0.1909 FIRE: 6 22:05:12 -2779.795456 0.1518 FIRE: 7 22:05:12 -2779.804371 0.1159 FIRE: 8 22:05:12 -2779.813501 0.1046 FIRE: 9 22:05:12 -2779.823621 0.1031 FIRE: 10 22:05:12 -2779.834221 0.0825 FIRE: 11 22:05:12 -2779.843139 0.0495 FIRE: 12 22:05:12 -2779.848407 0.0503 FIRE: 13 22:05:12 -2779.850907 0.0552 FIRE: 14 22:05:12 -2779.851586 0.0530 FIRE: 15 22:05:12 -2779.852812 0.0488 FIRE: 16 22:05:12 -2779.854357 0.0429 FIRE: 17 22:05:12 -2779.855954 0.0355 FIRE: 18 22:05:13 -2779.857369 0.0273 FIRE: 19 22:05:13 -2779.858470 0.0198 FIRE: 20 22:05:13 -2779.859269 0.0264 FIRE: 21 22:05:13 -2779.859934 0.0314 FIRE: 22 22:05:13 -2779.860576 0.0320 FIRE: 23 22:05:13 -2779.861253 0.0269 FIRE: 24 22:05:13 -2779.861863 0.0159 FIRE: 25 22:05:13 -2779.862180 0.0217 FIRE: 26 22:05:13 -2779.862215 0.0215 FIRE: 27 22:05:13 -2779.862282 0.0211 FIRE: 28 22:05:13 -2779.862377 0.0205 FIRE: 29 22:05:13 -2779.862494 0.0198 FIRE: 30 22:05:13 -2779.862626 0.0189 FIRE: 31 22:05:13 -2779.862764 0.0178 FIRE: 32 22:05:13 -2779.862902 0.0166 FIRE: 33 22:05:13 -2779.863048 0.0152 FIRE: 34 22:05:13 -2779.863193 0.0134 FIRE: 35 22:05:13 -2779.863331 0.0114 FIRE: 36 22:05:13 -2779.863455 0.0091 FIRE: 37 22:05:13 -2779.863562 0.0066 FIRE: 38 22:05:13 -2779.863654 0.0053 FIRE: 39 22:05:13 -2779.863741 0.0059 FIRE: 40 22:05:13 -2779.863836 0.0058 FIRE: 41 22:05:13 -2779.863950 0.0050 FIRE: 42 22:05:13 -2779.864075 0.0040 FIRE: 43 22:05:13 -2779.864174 0.0028 FIRE: 44 22:05:13 -2779.864199 0.0019 FIRE: 45 22:05:13 -2779.864202 0.0018 FIRE: 46 22:05:13 -2779.864207 0.0015 FIRE: 47 22:05:13 -2779.864213 0.0013 FIRE: 48 22:05:13 -2779.864219 0.0013 FIRE: 49 22:05:13 -2779.864225 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.436622 Iterations: 474 Function evaluations: 823 Current VFE: 3.43662150796 Energy of Supercell: -2788.74814405 Unrelaxed Cell Volume: 16488.2995363 Current Relaxed Cell Volume: 16497.5869324 Current Relaxation Volume: -9.28739606439 Current Cell: [[ 2.54569756e+01 0.00000000e+00 0.00000000e+00] [-1.42216076e-07 2.54569751e+01 0.00000000e+00] [-6.60248147e-07 5.91224605e-07 2.54569765e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:31 -2779.864749 0.0014 FIRE: 1 22:05:31 -2779.864749 0.0013 FIRE: 2 22:05:31 -2779.864750 0.0011 FIRE: 3 22:05:31 -2779.864751 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.436619 Iterations: 130 Function evaluations: 310 Current VFE: 3.43661911197 Energy of Supercell: -2788.74814405 Unrelaxed Cell Volume: 16488.2995363 Current Relaxed Cell Volume: 16497.5953623 Current Relaxation Volume: -9.2958259082 Current Cell: [[ 2.54569801e+01 0.00000000e+00 0.00000000e+00] [-1.43800471e-07 2.54569799e+01 0.00000000e+00] [-6.48486440e-07 6.11197709e-07 2.54569802e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:39 -2779.864751 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.436619 Iterations: 129 Function evaluations: 295 Step Time Energy fmax FIRE: 0 22:05:46 -2779.864751 0.0008 FIRE: 1 22:05:46 -2779.864751 0.0007 FIRE: 2 22:05:46 -2779.864752 0.0006 FIRE: 3 22:05:46 -2779.864752 0.0004 FIRE: 4 22:05:46 -2779.864753 0.0003 FIRE: 5 22:05:46 -2779.864754 0.0002 FIRE: 6 22:05:46 -2779.864754 0.0003 FIRE: 7 22:05:46 -2779.864755 0.0003 FIRE: 8 22:05:46 -2779.864755 0.0003 FIRE: 9 22:05:46 -2779.864756 0.0003 FIRE: 10 22:05:46 -2779.864756 0.0002 FIRE: 11 22:05:46 -2779.864757 0.0002 FIRE: 12 22:05:46 -2779.864757 0.0003 FIRE: 13 22:05:46 -2779.864757 0.0002 FIRE: 14 22:05:46 -2779.864757 0.0001 FIRE: 15 22:05:46 -2779.864757 0.0001 FIRE: 16 22:05:46 -2779.864757 0.0001 FIRE: 17 22:05:46 -2779.864757 0.0001 FIRE: 18 22:05:46 -2779.864757 0.0001 FIRE: 19 22:05:46 -2779.864757 0.0001 Optimization terminated successfully. Current function value: 3.436613 Iterations: 186 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.43661300138 Vacancy Formation Energy (unrelaxed): 3.577634324 Unrelaxed Cell Volume: 16488.2995363 Relaxed Cell Volume: 16497.5953623 Relaxation Volume: -9.2958259082 Relaxed Cell Vector: [25.456985105872555, -1.4801884483836056e-07, 25.45698464863311, -6.387209243476682e-07, 6.214976625853676e-07, 25.45698537238541] Unrelaxed Cell Vector: [25.45219779016, 0.0, 25.45219779016, 0.0, 0.0, 25.45219779016] Relaxed Cell: [[ 2.54569851e+01 0.00000000e+00 0.00000000e+00] [-1.48018845e-07 2.54569846e+01 0.00000000e+00] [-6.38720924e-07 6.21497663e-07 2.54569854e+01]] Unrelaxed Cell: [[25.45219779 0. 0. ] [ 0. 25.45219779 0. ] [ 0. 0. 25.45219779]] Supercell Size: 5 Unrelaxed Cell: [[31.81524724 0. 0. ] [ 0. 31.81524724 0. ] [ 0. 0. 31.81524724]] Unrelaxed Cell Vector: [31.8152472377, 0.0, 31.8152472377, 0.0, 0.0, 31.8152472377] Unrelaxed Cell Energy: -5446.77371884 Energy of Unrelaxed Cell With Vacancy: -5446.77371884 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:56 -5437.749311 0.3231 FIRE: 1 22:05:56 -5437.755881 0.3127 FIRE: 2 22:05:56 -5437.767640 0.2926 FIRE: 3 22:05:56 -5437.782246 0.2642 FIRE: 4 22:05:56 -5437.797124 0.2294 FIRE: 5 22:05:56 -5437.810293 0.1909 FIRE: 6 22:05:56 -5437.821031 0.1518 FIRE: 7 22:05:56 -5437.829946 0.1159 FIRE: 8 22:05:56 -5437.839076 0.1046 FIRE: 9 22:05:56 -5437.849195 0.1031 FIRE: 10 22:05:56 -5437.859796 0.0825 FIRE: 11 22:05:56 -5437.868714 0.0495 FIRE: 12 22:05:56 -5437.873982 0.0503 FIRE: 13 22:05:56 -5437.876482 0.0552 FIRE: 14 22:05:56 -5437.877161 0.0530 FIRE: 15 22:05:56 -5437.878388 0.0488 FIRE: 16 22:05:56 -5437.879933 0.0429 FIRE: 17 22:05:56 -5437.881530 0.0355 FIRE: 18 22:05:56 -5437.882945 0.0273 FIRE: 19 22:05:56 -5437.884048 0.0198 FIRE: 20 22:05:56 -5437.884847 0.0264 FIRE: 21 22:05:56 -5437.885513 0.0314 FIRE: 22 22:05:56 -5437.886157 0.0320 FIRE: 23 22:05:57 -5437.886833 0.0269 FIRE: 24 22:05:57 -5437.887440 0.0159 FIRE: 25 22:05:57 -5437.887749 0.0217 FIRE: 26 22:05:57 -5437.887783 0.0215 FIRE: 27 22:05:57 -5437.887849 0.0211 FIRE: 28 22:05:57 -5437.887942 0.0205 FIRE: 29 22:05:57 -5437.888057 0.0198 FIRE: 30 22:05:57 -5437.888186 0.0189 FIRE: 31 22:05:57 -5437.888321 0.0178 FIRE: 32 22:05:57 -5437.888456 0.0166 FIRE: 33 22:05:57 -5437.888599 0.0152 FIRE: 34 22:05:57 -5437.888743 0.0134 FIRE: 35 22:05:57 -5437.888880 0.0114 FIRE: 36 22:05:57 -5437.889006 0.0091 FIRE: 37 22:05:57 -5437.889118 0.0066 FIRE: 38 22:05:57 -5437.889220 0.0052 FIRE: 39 22:05:57 -5437.889321 0.0058 FIRE: 40 22:05:57 -5437.889433 0.0058 FIRE: 41 22:05:57 -5437.889563 0.0050 FIRE: 42 22:05:57 -5437.889702 0.0040 FIRE: 43 22:05:57 -5437.889816 0.0027 FIRE: 44 22:05:57 -5437.889864 0.0018 FIRE: 45 22:05:57 -5437.889868 0.0017 FIRE: 46 22:05:57 -5437.889874 0.0014 FIRE: 47 22:05:57 -5437.889883 0.0013 FIRE: 48 22:05:57 -5437.889892 0.0012 FIRE: 49 22:05:57 -5437.889900 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.436772 Iterations: 353 Function evaluations: 646 Current VFE: 3.43677194682 Energy of Supercell: -5446.77371884 Unrelaxed Cell Volume: 32203.7100319 Current Relaxed Cell Volume: 32212.9821574 Current Relaxation Volume: -9.2721254586 Current Cell: [[3.18183010e+01 0.00000000e+00 0.00000000e+00] [1.35135182e-05 3.18182989e+01 0.00000000e+00] [3.69021513e-05 2.62270400e-05 3.18183012e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:06:23 -5437.890173 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.436772 Iterations: 210 Function evaluations: 425 Step Time Energy fmax FIRE: 0 22:06:39 -5437.890173 0.0010 FIRE: 1 22:06:39 -5437.890174 0.0009 FIRE: 2 22:06:39 -5437.890175 0.0008 FIRE: 3 22:06:39 -5437.890177 0.0005 FIRE: 4 22:06:39 -5437.890179 0.0004 FIRE: 5 22:06:39 -5437.890181 0.0005 FIRE: 6 22:06:39 -5437.890183 0.0005 FIRE: 7 22:06:39 -5437.890185 0.0006 FIRE: 8 22:06:39 -5437.890188 0.0005 FIRE: 9 22:06:39 -5437.890191 0.0005 FIRE: 10 22:06:39 -5437.890195 0.0003 FIRE: 11 22:06:39 -5437.890199 0.0003 FIRE: 12 22:06:39 -5437.890202 0.0003 FIRE: 13 22:06:39 -5437.890206 0.0003 FIRE: 14 22:06:39 -5437.890210 0.0003 FIRE: 15 22:06:39 -5437.890213 0.0003 FIRE: 16 22:06:39 -5437.890215 0.0003 FIRE: 17 22:06:39 -5437.890216 0.0003 FIRE: 18 22:06:39 -5437.890216 0.0003 FIRE: 19 22:06:39 -5437.890216 0.0003 Optimization terminated successfully. Current function value: 3.436729 Iterations: 220 Function evaluations: 510 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.43672882066 Vacancy Formation Energy (unrelaxed): 3.577634324 Unrelaxed Cell Volume: 32203.7100319 Relaxed Cell Volume: 32212.9821574 Relaxation Volume: -9.2721254586 Relaxed Cell Vector: [31.818293733764172, 2.1234109509499342e-05, 31.81829302310448, 9.128776435132782e-06, 2.882051988301388e-05, 31.818293626519008] Unrelaxed Cell Vector: [31.8152472377, 0.0, 31.8152472377, 0.0, 0.0, 31.8152472377] Relaxed Cell: [[3.18182937e+01 0.00000000e+00 0.00000000e+00] [2.12341095e-05 3.18182930e+01 0.00000000e+00] [9.12877644e-06 2.88205199e-05 3.18182936e+01]] Unrelaxed Cell: [[31.81524724 0. 0. ] [ 0. 31.81524724 0. ] [ 0. 0. 31.81524724]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.57763432400111, 3.577634324002247, 3.5776343240049755] Formation Energy By Size: [3.4363483789022666, 3.4366130013781913, 3.436728820664939] Relaxation Volume By Size: [-9.313845546179436, -9.295825908204279, -9.272125458599476] [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: [3.57763432 3.57763432] Fitting Results: (array([ 3.57763432e+00, -5.31185291e-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: [3.43634838 3.436613 ] Fitting Results: (array([ 3.4368061 , -0.01235858]), 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: [-9.31384555 -9.29582591] Fitting Results: (array([-9.28267644, -0.8415658 ]), 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: [3.57763432 3.57763432] Fitting Results: (array([ 3.57763432e+00, -3.57795778e-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: [3.436613 3.43672882] Fitting Results: (array([ 3.43685034, -0.01518941]), 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: [-9.29582591 -9.27212546] Fitting Results: (array([-9.24725941, -3.10825569]), 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: [3.57763432 3.57763432 3.57763432] Fitting Results: (array([ 3.57763432e+00, -1.15726597e-10]), array([1.82076278e-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: [3.43634838 3.436613 3.43672882] Fitting Results: (array([ 3.43682507, -0.01294056]), array([1.57093851e-10]), 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: [-9.31384555 -9.29582591 -9.27212546] Fitting Results: (array([-9.26749247, -1.30756432]), array([0.00010072]), 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: [3.57763432 3.57763432 3.57763432] Fitting Results: (array([ 3.57763432e+00, -1.36320997e-09, 3.32400723e-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: [3.43634838 3.436613 3.43672882] Fitting Results: (array([ 3.43687564, -0.02452801, 0.03087556]), 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: [-9.31384555 -9.29582591 -9.27212546] Fitting Results: (array([ -9.22699503, -10.58581297, 24.72254712]), 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: [3.57763432 3.57763432 3.57763432] Fitting Results: (array([ 3.57763432e+00, -7.91747407e-10, 5.03926077e-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: [3.43634838 3.436613 3.43672882] Fitting Results: (array([ 3.4368676 , -0.01921989, 0.04680796]), 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: [-9.31384555 -9.29582591 -9.27212546] Fitting Results: (array([-9.23343487, -6.33551834, 37.47987086]), 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: [3.57763432 3.57763432 3.57763432] Fitting Results: (array([ 3.57763432e+00, -6.05793250e-10, 1.04956311e-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: [3.43634838 3.436613 3.43672882] Fitting Results: (array([ 3.43686252, -0.01749262, 0.09749031]), 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: [-9.31384555 -9.29582591 -9.27212546] Fitting Results: (array([-9.23750166, -4.95247101, 78.0620243 ]), 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([3.5776343240030752, 3.577634324007835]) list([3.577634324005119]) list([3.577634324010562]) list([3.5776343240096957]) list([3.5776343240091504])] Formation Energy Fits By Size: [list([3.4368061042660263, 3.4368503359821805]) list([3.4368250672720544]) list([3.4368756438197754]) list([3.436867601214444]) list([3.436862522271327])] Relaxation Volume Fits By Size: [list([-9.282676442654832, -9.247259413112463]) list([-9.267492466020645]) list([-9.226995030229979]) list([-9.23343487058336]) list([-9.237501660075287])] [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" 3.577634324007835 "source-unit" "eV" "source-std-uncert-value" 4.312615419621588e-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" [ "diamond" ] } "host-a" { "source-value" 6.36304944754 "source-unit" "angstrom" } "host-b" { "source-value" 6.36304944754 "source-unit" "angstrom" } "host-c" { "source-value" 6.36304944754 "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" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.446773718837821 "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" 6.36304944754 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.36304944754 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.36304944754 "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" [ "Ge" ] } } { "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" 3.4368503359821805 "source-unit" "eV" "source-std-uncert-value" 5.0003518071094124e-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" [ "diamond" ] } "host-a" { "source-value" 6.36304944754 "source-unit" "angstrom" } "host-b" { "source-value" 6.36304944754 "source-unit" "angstrom" } "host-c" { "source-value" 6.36304944754 "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" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.446773718837821 "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" 6.36304944754 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.36304944754 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.36304944754 "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" [ "Ge" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -9.247259413112463 "source-unit" "angstrom^3" "source-std-uncert-value" 0.029173382287917916 } "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" 6.36304944754 "source-unit" "angstrom" } "host-b" { "source-value" 6.36304944754 "source-unit" "angstrom" } "host-c" { "source-value" 6.36304944754 "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" [ "Ge" ] } } ]