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 Tersoff_LAMMPS_Tersoff_PRB39_1989_GeSi__MO_350526375143_001 [5.6567472815499995] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.97024184 0. 0. ] [ 0. 16.97024184 0. ] [ 0. 0. 16.97024184]] Unrelaxed Cell Vector: [16.970241844649998, 0.0, 16.970241844649998, 0.0, 0.0, 16.970241844649998] Unrelaxed Cell Energy: -831.729508089 Energy of Unrelaxed Cell With Vacancy: -831.729508089 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:47 -824.159761 0.4969 FIRE: 1 22:22:47 -824.172431 0.4627 FIRE: 2 22:22:47 -824.192965 0.3982 FIRE: 3 22:22:47 -824.214654 0.3114 FIRE: 4 22:22:47 -824.232707 0.2139 FIRE: 5 22:22:47 -824.246146 0.1306 FIRE: 6 22:22:47 -824.256059 0.1339 FIRE: 7 22:22:47 -824.262809 0.1019 FIRE: 8 22:22:47 -824.266124 0.0943 FIRE: 9 22:22:47 -824.266589 0.0908 FIRE: 10 22:22:47 -824.267462 0.0840 FIRE: 11 22:22:47 -824.268639 0.0743 FIRE: 12 22:22:47 -824.269986 0.0623 FIRE: 13 22:22:47 -824.271360 0.0488 FIRE: 14 22:22:47 -824.272635 0.0347 FIRE: 15 22:22:47 -824.273717 0.0292 FIRE: 16 22:22:47 -824.274627 0.0219 FIRE: 17 22:22:47 -824.275272 0.0214 FIRE: 18 22:22:47 -824.275599 0.0266 FIRE: 19 22:22:47 -824.275631 0.0370 FIRE: 20 22:22:47 -824.275659 0.0366 FIRE: 21 22:22:47 -824.275712 0.0358 FIRE: 22 22:22:47 -824.275789 0.0346 FIRE: 23 22:22:47 -824.275883 0.0331 FIRE: 24 22:22:47 -824.275990 0.0312 FIRE: 25 22:22:47 -824.276103 0.0290 FIRE: 26 22:22:47 -824.276217 0.0265 FIRE: 27 22:22:47 -824.276337 0.0235 FIRE: 28 22:22:47 -824.276453 0.0199 FIRE: 29 22:22:47 -824.276557 0.0157 FIRE: 30 22:22:47 -824.276638 0.0112 FIRE: 31 22:22:47 -824.276694 0.0075 FIRE: 32 22:22:47 -824.276731 0.0092 FIRE: 33 22:22:47 -824.276766 0.0101 FIRE: 34 22:22:47 -824.276810 0.0099 FIRE: 35 22:22:47 -824.276869 0.0083 FIRE: 36 22:22:47 -824.276930 0.0063 FIRE: 37 22:22:47 -824.276964 0.0052 FIRE: 38 22:22:47 -824.276966 0.0051 FIRE: 39 22:22:47 -824.276971 0.0049 FIRE: 40 22:22:47 -824.276977 0.0047 FIRE: 41 22:22:47 -824.276985 0.0044 FIRE: 42 22:22:47 -824.276992 0.0040 FIRE: 43 22:22:47 -824.276999 0.0035 FIRE: 44 22:22:47 -824.277005 0.0030 FIRE: 45 22:22:47 -824.277010 0.0023 FIRE: 46 22:22:47 -824.277012 0.0014 FIRE: 47 22:22:47 -824.277013 0.0010 FIRE: 48 22:22:47 -824.277013 0.0010 FIRE: 49 22:22:47 -824.277013 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.600397 Iterations: 516 Function evaluations: 885 Current VFE: 3.60039721283 Energy of Supercell: -831.729508089 Unrelaxed Cell Volume: 4887.2448159 Current Relaxed Cell Volume: 4892.83610677 Current Relaxation Volume: -5.59129087368 Current Cell: [[ 1.69767111e+01 0.00000000e+00 0.00000000e+00] [-2.45422544e-07 1.69767109e+01 0.00000000e+00] [-1.48917312e-07 2.99222708e-07 1.69767111e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:53 -824.278511 0.0062 FIRE: 1 22:22:53 -824.278513 0.0059 FIRE: 2 22:22:53 -824.278516 0.0052 FIRE: 3 22:22:53 -824.278520 0.0043 FIRE: 4 22:22:53 -824.278524 0.0033 FIRE: 5 22:22:53 -824.278527 0.0022 FIRE: 6 22:22:53 -824.278529 0.0012 FIRE: 7 22:22:53 -824.278531 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.600378 Iterations: 165 Function evaluations: 359 Current VFE: 3.60037777127 Energy of Supercell: -831.729508089 Unrelaxed Cell Volume: 4887.2448159 Current Relaxed Cell Volume: 4892.90291423 Current Relaxation Volume: -5.65809832934 Current Cell: [[ 1.69767882e+01 0.00000000e+00 0.00000000e+00] [-2.49727684e-07 1.69767886e+01 0.00000000e+00] [-1.54105431e-07 2.90472048e-07 1.69767881e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:55 -824.278531 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.600378 Iterations: 120 Function evaluations: 277 Step Time Energy fmax FIRE: 0 22:22:57 -824.278531 0.0008 FIRE: 1 22:22:57 -824.278531 0.0007 FIRE: 2 22:22:57 -824.278531 0.0006 FIRE: 3 22:22:57 -824.278532 0.0005 FIRE: 4 22:22:57 -824.278532 0.0006 FIRE: 5 22:22:57 -824.278532 0.0007 FIRE: 6 22:22:57 -824.278533 0.0007 FIRE: 7 22:22:57 -824.278533 0.0007 FIRE: 8 22:22:57 -824.278533 0.0005 FIRE: 9 22:22:57 -824.278533 0.0003 FIRE: 10 22:22:57 -824.278533 0.0002 FIRE: 11 22:22:57 -824.278533 0.0002 FIRE: 12 22:22:57 -824.278533 0.0002 FIRE: 13 22:22:57 -824.278533 0.0001 FIRE: 14 22:22:57 -824.278533 0.0001 FIRE: 15 22:22:57 -824.278533 0.0001 FIRE: 16 22:22:57 -824.278533 0.0001 FIRE: 17 22:22:57 -824.278533 0.0001 FIRE: 18 22:22:57 -824.278533 0.0001 FIRE: 19 22:22:57 -824.278533 0.0001 Optimization terminated successfully. Current function value: 3.600375 Iterations: 182 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.60037531984 Vacancy Formation Energy (unrelaxed): 3.71914772919 Unrelaxed Cell Volume: 4887.2448159 Relaxed Cell Volume: 4892.90291423 Relaxation Volume: -5.65809832934 Relaxed Cell Vector: [16.976809219251514, -2.566843169051321e-07, 16.976809222689866, -1.5538424134893447e-07, 2.9810367755412636e-07, 16.97680923722215] Unrelaxed Cell Vector: [16.970241844649998, 0.0, 16.970241844649998, 0.0, 0.0, 16.970241844649998] Relaxed Cell: [[ 1.69768092e+01 0.00000000e+00 0.00000000e+00] [-2.56684317e-07 1.69768092e+01 0.00000000e+00] [-1.55384241e-07 2.98103678e-07 1.69768092e+01]] Unrelaxed Cell: [[16.97024184 0. 0. ] [ 0. 16.97024184 0. ] [ 0. 0. 16.97024184]] Supercell Size: 4 Unrelaxed Cell: [[22.62698913 0. 0. ] [ 0. 22.62698913 0. ] [ 0. 0. 22.62698913]] Unrelaxed Cell Vector: [22.626989126199998, 0.0, 22.626989126199998, 0.0, 0.0, 22.626989126199998] Unrelaxed Cell Energy: -1971.50698214 Energy of Unrelaxed Cell With Vacancy: -1971.50698214 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:59 -1963.937235 0.4969 FIRE: 1 22:22:59 -1963.949905 0.4627 FIRE: 2 22:22:59 -1963.970439 0.3982 FIRE: 3 22:22:59 -1963.992128 0.3114 FIRE: 4 22:22:59 -1964.010181 0.2139 FIRE: 5 22:22:59 -1964.023620 0.1306 FIRE: 6 22:22:59 -1964.033533 0.1339 FIRE: 7 22:22:59 -1964.040283 0.1019 FIRE: 8 22:22:59 -1964.043598 0.0943 FIRE: 9 22:22:59 -1964.044063 0.0908 FIRE: 10 22:22:59 -1964.044936 0.0840 FIRE: 11 22:22:59 -1964.046112 0.0743 FIRE: 12 22:22:59 -1964.047457 0.0623 FIRE: 13 22:22:59 -1964.048828 0.0487 FIRE: 14 22:22:59 -1964.050099 0.0346 FIRE: 15 22:22:59 -1964.051176 0.0292 FIRE: 16 22:22:59 -1964.052078 0.0219 FIRE: 17 22:22:59 -1964.052714 0.0214 FIRE: 18 22:22:59 -1964.053039 0.0266 FIRE: 19 22:22:59 -1964.053089 0.0370 FIRE: 20 22:22:59 -1964.053119 0.0366 FIRE: 21 22:22:59 -1964.053177 0.0358 FIRE: 22 22:22:59 -1964.053260 0.0346 FIRE: 23 22:22:59 -1964.053364 0.0331 FIRE: 24 22:22:59 -1964.053481 0.0312 FIRE: 25 22:22:59 -1964.053608 0.0290 FIRE: 26 22:22:59 -1964.053735 0.0265 FIRE: 27 22:22:59 -1964.053872 0.0235 FIRE: 28 22:22:59 -1964.054009 0.0199 FIRE: 29 22:22:59 -1964.054136 0.0158 FIRE: 30 22:22:59 -1964.054243 0.0112 FIRE: 31 22:22:59 -1964.054327 0.0075 FIRE: 32 22:22:59 -1964.054394 0.0093 FIRE: 33 22:22:59 -1964.054458 0.0103 FIRE: 34 22:22:59 -1964.054535 0.0102 FIRE: 35 22:22:59 -1964.054633 0.0087 FIRE: 36 22:22:59 -1964.054740 0.0065 FIRE: 37 22:22:59 -1964.054829 0.0040 FIRE: 38 22:22:59 -1964.054864 0.0032 FIRE: 39 22:22:59 -1964.054867 0.0030 FIRE: 40 22:22:59 -1964.054873 0.0027 FIRE: 41 22:22:59 -1964.054881 0.0022 FIRE: 42 22:22:59 -1964.054889 0.0021 FIRE: 43 22:22:59 -1964.054897 0.0023 FIRE: 44 22:22:59 -1964.054903 0.0024 FIRE: 45 22:22:59 -1964.054908 0.0024 FIRE: 46 22:22:59 -1964.054911 0.0023 FIRE: 47 22:22:59 -1964.054912 0.0020 FIRE: 48 22:23:00 -1964.054914 0.0016 FIRE: 49 22:23:00 -1964.054916 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.600830 Iterations: 450 Function evaluations: 783 Current VFE: 3.60083024304 Energy of Supercell: -1971.50698214 Unrelaxed Cell Volume: 11584.5803043 Current Relaxed Cell Volume: 11590.1660247 Current Relaxation Volume: -5.58572033508 Current Cell: [[ 2.26306250e+01 0.00000000e+00 0.00000000e+00] [ 9.11886847e-09 2.26306252e+01 0.00000000e+00] [ 1.33141884e-07 -2.46464003e-08 2.26306254e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:23:10 -1964.055552 0.0028 FIRE: 1 22:23:10 -1964.055554 0.0027 FIRE: 2 22:23:10 -1964.055556 0.0024 FIRE: 3 22:23:10 -1964.055558 0.0021 FIRE: 4 22:23:10 -1964.055560 0.0016 FIRE: 5 22:23:10 -1964.055561 0.0011 FIRE: 6 22:23:10 -1964.055561 0.0006 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.600821 Iterations: 137 Function evaluations: 317 Current VFE: 3.60082121702 Energy of Supercell: -1971.50698214 Unrelaxed Cell Volume: 11584.5803043 Current Relaxed Cell Volume: 11590.1916486 Current Relaxation Volume: -5.61134424562 Current Cell: [[ 2.26306418e+01 0.00000000e+00 0.00000000e+00] [ 9.36156514e-09 2.26306421e+01 0.00000000e+00] [ 1.33297443e-07 -2.51423833e-08 2.26306418e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:23:14 -1964.055561 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.600821 Iterations: 125 Function evaluations: 280 Step Time Energy fmax FIRE: 0 22:23:16 -1964.055561 0.0006 FIRE: 1 22:23:16 -1964.055562 0.0006 FIRE: 2 22:23:16 -1964.055562 0.0006 FIRE: 3 22:23:16 -1964.055562 0.0006 FIRE: 4 22:23:16 -1964.055562 0.0005 FIRE: 5 22:23:16 -1964.055563 0.0004 FIRE: 6 22:23:16 -1964.055563 0.0003 FIRE: 7 22:23:16 -1964.055563 0.0003 FIRE: 8 22:23:16 -1964.055563 0.0003 FIRE: 9 22:23:16 -1964.055563 0.0002 FIRE: 10 22:23:16 -1964.055563 0.0001 FIRE: 11 22:23:16 -1964.055563 0.0002 FIRE: 12 22:23:16 -1964.055563 0.0002 FIRE: 13 22:23:16 -1964.055563 0.0001 FIRE: 14 22:23:16 -1964.055563 0.0001 FIRE: 15 22:23:16 -1964.055563 0.0001 FIRE: 16 22:23:16 -1964.055563 0.0001 FIRE: 17 22:23:16 -1964.055563 0.0001 FIRE: 18 22:23:16 -1964.055563 0.0001 FIRE: 19 22:23:16 -1964.055563 0.0001 Optimization terminated successfully. Current function value: 3.600819 Iterations: 192 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.6008190667 Vacancy Formation Energy (unrelaxed): 3.71914772919 Unrelaxed Cell Volume: 11584.5803043 Relaxed Cell Volume: 11590.1916486 Relaxation Volume: -5.61134424562 Relaxed Cell Vector: [22.630652799639353, 9.230639799103035e-09, 22.630652469754796, 1.358720404917213e-07, -2.550557356169715e-08, 22.630653046122603] Unrelaxed Cell Vector: [22.626989126199998, 0.0, 22.626989126199998, 0.0, 0.0, 22.626989126199998] Relaxed Cell: [[ 2.26306528e+01 0.00000000e+00 0.00000000e+00] [ 9.23063980e-09 2.26306525e+01 0.00000000e+00] [ 1.35872040e-07 -2.55055736e-08 2.26306530e+01]] Unrelaxed Cell: [[22.62698913 0. 0. ] [ 0. 22.62698913 0. ] [ 0. 0. 22.62698913]] Supercell Size: 5 Unrelaxed Cell: [[28.28373641 0. 0. ] [ 0. 28.28373641 0. ] [ 0. 0. 28.28373641]] Unrelaxed Cell Vector: [28.28373640775, 0.0, 28.28373640775, 0.0, 0.0, 28.28373640775] Unrelaxed Cell Energy: -3850.59957449 Energy of Unrelaxed Cell With Vacancy: -3850.59957449 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:23:21 -3843.029827 0.4969 FIRE: 1 22:23:21 -3843.042497 0.4627 FIRE: 2 22:23:21 -3843.063032 0.3982 FIRE: 3 22:23:21 -3843.084720 0.3114 FIRE: 4 22:23:21 -3843.102773 0.2139 FIRE: 5 22:23:21 -3843.116213 0.1306 FIRE: 6 22:23:21 -3843.126125 0.1339 FIRE: 7 22:23:21 -3843.132876 0.1019 FIRE: 8 22:23:21 -3843.136190 0.0943 FIRE: 9 22:23:21 -3843.136655 0.0908 FIRE: 10 22:23:21 -3843.137528 0.0840 FIRE: 11 22:23:21 -3843.138704 0.0743 FIRE: 12 22:23:21 -3843.140049 0.0623 FIRE: 13 22:23:21 -3843.141421 0.0487 FIRE: 14 22:23:21 -3843.142692 0.0346 FIRE: 15 22:23:21 -3843.143768 0.0292 FIRE: 16 22:23:21 -3843.144671 0.0219 FIRE: 17 22:23:21 -3843.145307 0.0214 FIRE: 18 22:23:21 -3843.145632 0.0266 FIRE: 19 22:23:21 -3843.145681 0.0370 FIRE: 20 22:23:21 -3843.145711 0.0366 FIRE: 21 22:23:21 -3843.145769 0.0358 FIRE: 22 22:23:21 -3843.145852 0.0346 FIRE: 23 22:23:21 -3843.145955 0.0331 FIRE: 24 22:23:22 -3843.146073 0.0312 FIRE: 25 22:23:22 -3843.146198 0.0290 FIRE: 26 22:23:22 -3843.146326 0.0265 FIRE: 27 22:23:22 -3843.146462 0.0235 FIRE: 28 22:23:22 -3843.146598 0.0199 FIRE: 29 22:23:22 -3843.146724 0.0158 FIRE: 30 22:23:22 -3843.146831 0.0112 FIRE: 31 22:23:22 -3843.146916 0.0075 FIRE: 32 22:23:22 -3843.146985 0.0093 FIRE: 33 22:23:22 -3843.147055 0.0104 FIRE: 34 22:23:22 -3843.147142 0.0103 FIRE: 35 22:23:22 -3843.147254 0.0088 FIRE: 36 22:23:22 -3843.147381 0.0065 FIRE: 37 22:23:22 -3843.147491 0.0041 FIRE: 38 22:23:22 -3843.147546 0.0033 FIRE: 39 22:23:22 -3843.147532 0.0058 FIRE: 40 22:23:22 -3843.147538 0.0055 FIRE: 41 22:23:22 -3843.147549 0.0050 FIRE: 42 22:23:22 -3843.147564 0.0042 FIRE: 43 22:23:22 -3843.147578 0.0032 FIRE: 44 22:23:22 -3843.147592 0.0022 FIRE: 45 22:23:22 -3843.147602 0.0027 FIRE: 46 22:23:22 -3843.147609 0.0032 FIRE: 47 22:23:22 -3843.147614 0.0035 FIRE: 48 22:23:22 -3843.147617 0.0035 FIRE: 49 22:23:22 -3843.147622 0.0032 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.601018 Iterations: 437 Function evaluations: 775 Current VFE: 3.60101779706 Energy of Supercell: -3850.59957449 Unrelaxed Cell Volume: 22626.1334069 Current Relaxed Cell Volume: 22631.7382926 Current Relaxation Volume: -5.60488565479 Current Cell: [[ 2.82860716e+01 0.00000000e+00 0.00000000e+00] [-7.19149370e-07 2.82860716e+01 0.00000000e+00] [-4.79092816e-07 -1.02680068e-07 2.82860718e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:23:37 -3843.147957 0.0017 FIRE: 1 22:23:37 -3843.147959 0.0015 FIRE: 2 22:23:37 -3843.147963 0.0012 FIRE: 3 22:23:37 -3843.147967 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.601008 Iterations: 120 Function evaluations: 293 Current VFE: 3.60100816149 Energy of Supercell: -3850.59957449 Unrelaxed Cell Volume: 22626.1334069 Current Relaxed Cell Volume: 22631.736048 Current Relaxation Volume: -5.60264106826 Current Cell: [[ 2.82860711e+01 0.00000000e+00 0.00000000e+00] [-7.28026390e-07 2.82860706e+01 0.00000000e+00] [-4.76113290e-07 -1.04447710e-07 2.82860705e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:23:43 -3843.147967 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.601008 Iterations: 124 Function evaluations: 294 Step Time Energy fmax FIRE: 0 22:23:47 -3843.147967 0.0008 FIRE: 1 22:23:47 -3843.147967 0.0007 FIRE: 2 22:23:47 -3843.147968 0.0006 FIRE: 3 22:23:47 -3843.147970 0.0004 FIRE: 4 22:23:47 -3843.147971 0.0003 FIRE: 5 22:23:47 -3843.147972 0.0003 FIRE: 6 22:23:47 -3843.147973 0.0004 FIRE: 7 22:23:47 -3843.147974 0.0004 FIRE: 8 22:23:47 -3843.147975 0.0004 FIRE: 9 22:23:47 -3843.147976 0.0004 FIRE: 10 22:23:47 -3843.147978 0.0002 FIRE: 11 22:23:47 -3843.147979 0.0002 FIRE: 12 22:23:47 -3843.147979 0.0003 FIRE: 13 22:23:47 -3843.147979 0.0003 FIRE: 14 22:23:47 -3843.147979 0.0003 FIRE: 15 22:23:47 -3843.147979 0.0002 FIRE: 16 22:23:47 -3843.147979 0.0002 FIRE: 17 22:23:47 -3843.147980 0.0001 FIRE: 18 22:23:47 -3843.147980 0.0000 FIRE: 19 22:23:47 -3843.147980 0.0001 Optimization terminated successfully. Current function value: 3.600995 Iterations: 184 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.60099527923 Vacancy Formation Energy (unrelaxed): 3.71914772919 Unrelaxed Cell Volume: 22626.1334069 Relaxed Cell Volume: 22631.736048 Relaxation Volume: -5.60264106826 Relaxed Cell Vector: [28.28607269276005, -7.490315471636675e-07, 28.286072152947245, -4.7402668939094607e-07, -1.0560953221015769e-07, 28.286072054368482] Unrelaxed Cell Vector: [28.28373640775, 0.0, 28.28373640775, 0.0, 0.0, 28.28373640775] Relaxed Cell: [[ 2.82860727e+01 0.00000000e+00 0.00000000e+00] [-7.49031547e-07 2.82860722e+01 0.00000000e+00] [-4.74026689e-07 -1.05609532e-07 2.82860721e+01]] Unrelaxed Cell: [[28.28373641 0. 0. ] [ 0. 28.28373641 0. ] [ 0. 0. 28.28373641]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.719147729187398, 3.7191477291860338, 3.719147729189899] Formation Energy By Size: [3.6003753198364166, 3.6008190667005238, 3.600995279226936] Relaxation Volume By Size: [-5.658098329335189, -5.611344245617147, -5.602641068257071] [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: [3.71914773 3.71914773] Fitting Results: (array([3.71914773e+00, 6.36775922e-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: [3.60037532 3.60081907] Fitting Results: (array([ 3.60114288, -0.02072418]), 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: [-5.65809833 -5.61134425] Fitting Results: (array([-5.5772264 , -2.18354207]), 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: [3.71914773 3.71914773] Fitting Results: (array([ 3.71914773e+00, -5.06959716e-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: [3.60081907 3.60099528] Fitting Results: (array([ 3.60118016, -0.02310984]), 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: [-5.61134425 -5.60264107] Fitting Results: (array([-5.59350987, -1.14140031]), 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: [3.71914773 3.71914773 3.71914773] Fitting Results: (array([ 3.71914773e+00, -5.36023125e-11]), array([6.38358358e-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: [3.60037532 3.60081907 3.60099528] Fitting Results: (array([ 3.60115886, -0.02121464]), array([1.11570495e-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: [-5.65809833 -5.61134425 -5.60264107] Fitting Results: (array([-5.58420744, -1.96929286]), array([2.12904704e-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: [3.71914773 3.71914773 3.71914773] Fitting Results: (array([ 3.71914773e+00, -2.38942760e-09, 6.22397086e-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: [3.60037532 3.60081907 3.60099528] Fitting Results: (array([ 3.60120149, -0.03097987, 0.02602016]), 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: [-5.65809833 -5.61134425 -5.60264107] Fitting Results: (array([ -5.60282669, 2.2965092 , -11.36653008]), 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: [3.71914773 3.71914773 3.71914773] Fitting Results: (array([ 3.71914773e+00, -1.31940394e-09, 9.43566305e-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: [3.60037532 3.60081907 3.60099528] Fitting Results: (array([ 3.60119471, -0.02650649, 0.03944708]), 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: [-5.65809833 -5.61134425 -5.60264107] Fitting Results: (array([ -5.59986589, 0.34237795, -17.23188462]), 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: [3.71914773 3.71914773 3.71914773] Fitting Results: (array([ 3.71914773e+00, -9.71217861e-10, 1.96523345e-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: [3.60037532 3.60081907 3.60099528] Fitting Results: (array([ 3.60119043, -0.02505085, 0.08215927]), 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: [-5.65809833 -5.61134425 -5.60264107] Fitting Results: (array([ -5.59799613, -0.29349702, -35.89008621]), 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([3.719147729185036, 3.7191477291939523]) list([3.7191477291888635]) list([3.7191477291990562]) list([3.7191477291974344]) list([3.719147729196412])] Formation Energy Fits By Size: [list([3.601142881979735, 3.6011801579431704]) list([3.6011588629178677]) list([3.601201485942869]) list([3.601194708094566]) list([3.6011904278514653])] Relaxation Volume Fits By Size: [list([-5.577226400741816, -5.5935098657809235]) list([-5.5842074422315315]) list([-5.602826693715674]) list([-5.5998658887976225]) list([-5.597996126557007])] [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" 3.7191477291939523 "source-unit" "eV" "source-std-uncert-value" 1.2882263490611069e-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" 5.6567472815499995 "source-unit" "angstrom" } "host-b" { "source-value" 5.6567472815499995 "source-unit" "angstrom" } "host-c" { "source-value" 5.6567472815499995 "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" 3.850599574485629 "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" 5.6567472815499995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.6567472815499995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.6567472815499995 "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" 3.6011801579431704 "source-unit" "eV" "source-std-uncert-value" 2.4916586519682414e-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" 5.6567472815499995 "source-unit" "angstrom" } "host-b" { "source-value" 5.6567472815499995 "source-unit" "angstrom" } "host-c" { "source-value" 5.6567472815499995 "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" 3.850599574485629 "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" 5.6567472815499995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.6567472815499995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.6567472815499995 "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" -5.5935098657809235 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010043707709900604 } "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" 5.6567472815499995 "source-unit" "angstrom" } "host-b" { "source-value" 5.6567472815499995 "source-unit" "angstrom" } "host-c" { "source-value" 5.6567472815499995 "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" ] } } ]