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_CSi__MO_903987585848_002 [5.42887747288] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.28663242 0. 0. ] [ 0. 16.28663242 0. ] [ 0. 0. 16.28663242]] Unrelaxed Cell Vector: [16.28663241864, 0.0, 16.28663241864, 0.0, 0.0, 16.28663241864] Unrelaxed Cell Energy: -999.737567176 Energy of Unrelaxed Cell With Vacancy: -999.737567176 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 20:21:19 -991.917281 0.2259 FIRE: 1 20:21:19 -991.924262 0.1878 FIRE: 2 20:21:19 -991.934703 0.1809 FIRE: 3 20:21:19 -991.944421 0.1709 FIRE: 4 20:21:19 -991.951686 0.1501 FIRE: 5 20:21:19 -991.957322 0.1160 FIRE: 6 20:21:19 -991.962069 0.0817 FIRE: 7 20:21:19 -991.965484 0.0581 FIRE: 8 20:21:19 -991.967246 0.0567 FIRE: 9 20:21:19 -991.967551 0.0542 FIRE: 10 20:21:19 -991.968106 0.0495 FIRE: 11 20:21:19 -991.968813 0.0429 FIRE: 12 20:21:19 -991.969563 0.0350 FIRE: 13 20:21:19 -991.970260 0.0267 FIRE: 14 20:21:19 -991.970850 0.0253 FIRE: 15 20:21:19 -991.971320 0.0220 FIRE: 16 20:21:19 -991.971715 0.0172 FIRE: 17 20:21:19 -991.972009 0.0155 FIRE: 18 20:21:19 -991.972153 0.0165 FIRE: 19 20:21:19 -991.972164 0.0164 FIRE: 20 20:21:19 -991.972185 0.0161 FIRE: 21 20:21:19 -991.972216 0.0157 FIRE: 22 20:21:19 -991.972253 0.0152 FIRE: 23 20:21:19 -991.972295 0.0146 FIRE: 24 20:21:19 -991.972339 0.0138 FIRE: 25 20:21:19 -991.972384 0.0130 FIRE: 26 20:21:19 -991.972430 0.0120 FIRE: 27 20:21:19 -991.972476 0.0108 FIRE: 28 20:21:19 -991.972520 0.0095 FIRE: 29 20:21:20 -991.972560 0.0080 FIRE: 30 20:21:20 -991.972595 0.0064 FIRE: 31 20:21:20 -991.972628 0.0055 FIRE: 32 20:21:20 -991.972662 0.0056 FIRE: 33 20:21:20 -991.972697 0.0064 FIRE: 34 20:21:20 -991.972734 0.0061 FIRE: 35 20:21:20 -991.972764 0.0044 FIRE: 36 20:21:20 -991.972777 0.0020 FIRE: 37 20:21:20 -991.972778 0.0019 FIRE: 38 20:21:20 -991.972779 0.0018 FIRE: 39 20:21:20 -991.972782 0.0016 FIRE: 40 20:21:20 -991.972784 0.0014 FIRE: 41 20:21:20 -991.972786 0.0012 FIRE: 42 20:21:20 -991.972788 0.0010 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.133630 Iterations: 530 Function evaluations: 903 Current VFE: 3.13363025194 Energy of Supercell: -999.737567176 Unrelaxed Cell Volume: 4320.10083759 Current Relaxed Cell Volume: 4313.89979803 Current Relaxation Volume: 6.20103956075 Current Cell: [[ 1.62788361e+01 0.00000000e+00 0.00000000e+00] [-1.16099304e-07 1.62788361e+01 0.00000000e+00] [ 1.43543790e-07 2.49264075e-08 1.62788361e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 20:21:23 -991.975522 0.0116 FIRE: 1 20:21:23 -991.975528 0.0107 FIRE: 2 20:21:23 -991.975538 0.0089 FIRE: 3 20:21:23 -991.975549 0.0067 FIRE: 4 20:21:23 -991.975560 0.0043 FIRE: 5 20:21:23 -991.975570 0.0031 FIRE: 6 20:21:23 -991.975578 0.0023 FIRE: 7 20:21:23 -991.975583 0.0017 FIRE: 8 20:21:23 -991.975586 0.0013 FIRE: 9 20:21:23 -991.975587 0.0011 FIRE: 10 20:21:23 -991.975587 0.0011 FIRE: 11 20:21:23 -991.975587 0.0011 FIRE: 12 20:21:23 -991.975588 0.0012 FIRE: 13 20:21:23 -991.975588 0.0012 FIRE: 14 20:21:23 -991.975589 0.0012 FIRE: 15 20:21:23 -991.975589 0.0012 FIRE: 16 20:21:23 -991.975590 0.0010 FIRE: 17 20:21:23 -991.975590 0.0008 Relaxation Completed. Steps: 17 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.133561 Iterations: 157 Function evaluations: 356 Current VFE: 3.13356074088 Energy of Supercell: -999.737567176 Unrelaxed Cell Volume: 4320.10083759 Current Relaxed Cell Volume: 4313.74488593 Current Relaxation Volume: 6.35595165375 Current Cell: [[ 1.62786411e+01 0.00000000e+00 0.00000000e+00] [-1.16011106e-07 1.62786413e+01 0.00000000e+00] [ 1.47593965e-07 2.57874275e-08 1.62786414e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 20:21:24 -991.975592 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.133561 Iterations: 120 Function evaluations: 277 Step Time Energy fmax FIRE: 0 20:21:25 -991.975592 0.0005 FIRE: 1 20:21:25 -991.975592 0.0004 FIRE: 2 20:21:25 -991.975592 0.0003 FIRE: 3 20:21:25 -991.975592 0.0002 FIRE: 4 20:21:25 -991.975592 0.0002 FIRE: 5 20:21:25 -991.975592 0.0002 FIRE: 6 20:21:25 -991.975592 0.0002 FIRE: 7 20:21:25 -991.975592 0.0001 FIRE: 8 20:21:25 -991.975592 0.0001 FIRE: 9 20:21:25 -991.975592 0.0001 FIRE: 10 20:21:25 -991.975592 0.0001 FIRE: 11 20:21:25 -991.975592 0.0001 FIRE: 12 20:21:25 -991.975592 0.0001 FIRE: 13 20:21:25 -991.975592 0.0001 FIRE: 14 20:21:25 -991.975592 0.0001 FIRE: 15 20:21:25 -991.975592 0.0001 FIRE: 16 20:21:25 -991.975592 0.0001 FIRE: 17 20:21:25 -991.975592 0.0001 FIRE: 18 20:21:25 -991.975592 0.0001 FIRE: 19 20:21:25 -991.975592 0.0000 Optimization terminated successfully. Current function value: 3.133560 Iterations: 172 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.13356012636 Vacancy Formation Energy (unrelaxed): 3.19187139005 Unrelaxed Cell Volume: 4320.10083759 Relaxed Cell Volume: 4313.74488593 Relaxation Volume: 6.35595165375 Relaxed Cell Vector: [16.278643569174672, -1.1958198347045656e-07, 16.278643845108256, 1.511423970076573e-07, 2.5403981646553468e-08, 16.278643577824184] Unrelaxed Cell Vector: [16.28663241864, 0.0, 16.28663241864, 0.0, 0.0, 16.28663241864] Relaxed Cell: [[ 1.62786436e+01 0.00000000e+00 0.00000000e+00] [-1.19581983e-07 1.62786438e+01 0.00000000e+00] [ 1.51142397e-07 2.54039816e-08 1.62786436e+01]] Unrelaxed Cell: [[16.28663242 0. 0. ] [ 0. 16.28663242 0. ] [ 0. 0. 16.28663242]] Supercell Size: 4 Unrelaxed Cell: [[21.71550989 0. 0. ] [ 0. 21.71550989 0. ] [ 0. 0. 21.71550989]] Unrelaxed Cell Vector: [21.71550989152, 0.0, 21.71550989152, 0.0, 0.0, 21.71550989152] Unrelaxed Cell Energy: -2369.74830738 Energy of Unrelaxed Cell With Vacancy: -2369.74830738 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 20:21:26 -2361.928021 0.2259 FIRE: 1 20:21:26 -2361.935002 0.1878 FIRE: 2 20:21:26 -2361.945443 0.1809 FIRE: 3 20:21:26 -2361.955161 0.1709 FIRE: 4 20:21:26 -2361.962426 0.1501 FIRE: 5 20:21:26 -2361.968062 0.1160 FIRE: 6 20:21:26 -2361.972809 0.0817 FIRE: 7 20:21:26 -2361.976226 0.0581 FIRE: 8 20:21:26 -2361.977996 0.0567 FIRE: 9 20:21:26 -2361.978303 0.0542 FIRE: 10 20:21:26 -2361.978860 0.0495 FIRE: 11 20:21:26 -2361.979573 0.0429 FIRE: 12 20:21:26 -2361.980331 0.0350 FIRE: 13 20:21:26 -2361.981041 0.0267 FIRE: 14 20:21:26 -2361.981649 0.0253 FIRE: 15 20:21:26 -2361.982146 0.0220 FIRE: 16 20:21:26 -2361.982583 0.0174 FIRE: 17 20:21:26 -2361.982944 0.0160 FIRE: 18 20:21:26 -2361.983188 0.0165 FIRE: 19 20:21:26 -2361.983292 0.0202 FIRE: 20 20:21:26 -2361.983313 0.0200 FIRE: 21 20:21:26 -2361.983352 0.0197 FIRE: 22 20:21:26 -2361.983407 0.0192 FIRE: 23 20:21:26 -2361.983475 0.0185 FIRE: 24 20:21:26 -2361.983551 0.0177 FIRE: 25 20:21:26 -2361.983630 0.0167 FIRE: 26 20:21:26 -2361.983708 0.0156 FIRE: 27 20:21:26 -2361.983790 0.0141 FIRE: 28 20:21:26 -2361.983872 0.0123 FIRE: 29 20:21:26 -2361.983948 0.0102 FIRE: 30 20:21:26 -2361.984016 0.0078 FIRE: 31 20:21:26 -2361.984076 0.0058 FIRE: 32 20:21:26 -2361.984131 0.0066 FIRE: 33 20:21:26 -2361.984190 0.0072 FIRE: 34 20:21:26 -2361.984260 0.0074 FIRE: 35 20:21:26 -2361.984342 0.0064 FIRE: 36 20:21:26 -2361.984420 0.0040 FIRE: 37 20:21:26 -2361.984469 0.0025 FIRE: 38 20:21:26 -2361.984478 0.0027 FIRE: 39 20:21:26 -2361.984480 0.0025 FIRE: 40 20:21:26 -2361.984485 0.0022 FIRE: 41 20:21:26 -2361.984490 0.0019 FIRE: 42 20:21:26 -2361.984496 0.0016 FIRE: 43 20:21:26 -2361.984500 0.0012 FIRE: 44 20:21:26 -2361.984502 0.0011 FIRE: 45 20:21:26 -2361.984503 0.0011 FIRE: 46 20:21:26 -2361.984503 0.0011 FIRE: 47 20:21:26 -2361.984503 0.0011 FIRE: 48 20:21:26 -2361.984504 0.0011 FIRE: 49 20:21:26 -2361.984504 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.134210 Iterations: 575 Function evaluations: 984 Current VFE: 3.1342102445 Energy of Supercell: -2369.74830738 Unrelaxed Cell Volume: 10240.2390224 Current Relaxed Cell Volume: 10233.9853427 Current Relaxation Volume: 6.25367972342 Current Cell: [[ 2.17110882e+01 0.00000000e+00 0.00000000e+00] [ 5.75427837e-08 2.17110888e+01 0.00000000e+00] [-2.64268180e-07 5.29684507e-07 2.17110884e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 20:21:33 -2361.985682 0.0042 FIRE: 1 20:21:33 -2361.985683 0.0038 FIRE: 2 20:21:33 -2361.985685 0.0030 FIRE: 3 20:21:33 -2361.985686 0.0021 FIRE: 4 20:21:33 -2361.985688 0.0011 FIRE: 5 20:21:33 -2361.985689 0.0010 FIRE: 6 20:21:33 -2361.985689 0.0008 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.134204 Iterations: 140 Function evaluations: 322 Current VFE: 3.13420355198 Energy of Supercell: -2369.74830738 Unrelaxed Cell Volume: 10240.2390224 Current Relaxed Cell Volume: 10233.9506022 Current Relaxation Volume: 6.28842023577 Current Cell: [[ 2.17110637e+01 0.00000000e+00 0.00000000e+00] [ 5.67079917e-08 2.17110641e+01 0.00000000e+00] [-2.71501245e-07 5.46960499e-07 2.17110639e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 20:21:35 -2361.985689 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.134204 Iterations: 120 Function evaluations: 294 Step Time Energy fmax FIRE: 0 20:21:37 -2361.985689 0.0008 FIRE: 1 20:21:37 -2361.985689 0.0007 FIRE: 2 20:21:37 -2361.985690 0.0005 FIRE: 3 20:21:37 -2361.985690 0.0003 FIRE: 4 20:21:37 -2361.985690 0.0006 FIRE: 5 20:21:37 -2361.985690 0.0007 FIRE: 6 20:21:37 -2361.985690 0.0007 FIRE: 7 20:21:37 -2361.985690 0.0005 FIRE: 8 20:21:37 -2361.985690 0.0003 FIRE: 9 20:21:37 -2361.985690 0.0001 FIRE: 10 20:21:37 -2361.985690 0.0002 FIRE: 11 20:21:37 -2361.985690 0.0002 FIRE: 12 20:21:37 -2361.985690 0.0002 FIRE: 13 20:21:37 -2361.985690 0.0001 FIRE: 14 20:21:37 -2361.985690 0.0001 FIRE: 15 20:21:37 -2361.985690 0.0000 FIRE: 16 20:21:37 -2361.985690 0.0001 FIRE: 17 20:21:37 -2361.985690 0.0001 FIRE: 18 20:21:37 -2361.985690 0.0001 FIRE: 19 20:21:37 -2361.985690 0.0001 Optimization terminated successfully. Current function value: 3.134202 Iterations: 168 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.13420237099 Vacancy Formation Energy (unrelaxed): 3.19187139005 Unrelaxed Cell Volume: 10240.2390224 Relaxed Cell Volume: 10233.9506022 Relaxation Volume: 6.28842023577 Relaxed Cell Vector: [21.71105797238379, 5.835009657501833e-08, 21.711057636686938, -2.751589181283476e-07, 5.595004286264394e-07, 21.711057690198356] Unrelaxed Cell Vector: [21.71550989152, 0.0, 21.71550989152, 0.0, 0.0, 21.71550989152] Relaxed Cell: [[ 2.17110580e+01 0.00000000e+00 0.00000000e+00] [ 5.83500966e-08 2.17110576e+01 0.00000000e+00] [-2.75158918e-07 5.59500429e-07 2.17110577e+01]] Unrelaxed Cell: [[21.71550989 0. 0. ] [ 0. 21.71550989 0. ] [ 0. 0. 21.71550989]] Supercell Size: 5 Unrelaxed Cell: [[27.14438736 0. 0. ] [ 0. 27.14438736 0. ] [ 0. 0. 27.14438736]] Unrelaxed Cell Vector: [27.1443873644, 0.0, 27.1443873644, 0.0, 0.0, 27.1443873644] Unrelaxed Cell Energy: -4628.41466285 Energy of Unrelaxed Cell With Vacancy: -4628.41466285 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 20:21:41 -4620.594377 0.2259 FIRE: 1 20:21:41 -4620.601357 0.1878 FIRE: 2 20:21:41 -4620.611799 0.1809 FIRE: 3 20:21:41 -4620.621517 0.1709 FIRE: 4 20:21:41 -4620.628782 0.1501 FIRE: 5 20:21:41 -4620.634418 0.1160 FIRE: 6 20:21:41 -4620.639165 0.0817 FIRE: 7 20:21:41 -4620.642582 0.0581 FIRE: 8 20:21:41 -4620.644351 0.0567 FIRE: 9 20:21:41 -4620.644658 0.0542 FIRE: 10 20:21:41 -4620.645216 0.0495 FIRE: 11 20:21:41 -4620.645929 0.0429 FIRE: 12 20:21:41 -4620.646686 0.0350 FIRE: 13 20:21:41 -4620.647396 0.0267 FIRE: 14 20:21:41 -4620.648004 0.0253 FIRE: 15 20:21:41 -4620.648502 0.0220 FIRE: 16 20:21:41 -4620.648940 0.0174 FIRE: 17 20:21:41 -4620.649302 0.0160 FIRE: 18 20:21:41 -4620.649550 0.0165 FIRE: 19 20:21:41 -4620.649661 0.0202 FIRE: 20 20:21:41 -4620.649682 0.0200 FIRE: 21 20:21:41 -4620.649723 0.0197 FIRE: 22 20:21:42 -4620.649780 0.0192 FIRE: 23 20:21:42 -4620.649849 0.0185 FIRE: 24 20:21:42 -4620.649928 0.0177 FIRE: 25 20:21:42 -4620.650010 0.0167 FIRE: 26 20:21:42 -4620.650092 0.0156 FIRE: 27 20:21:42 -4620.650179 0.0141 FIRE: 28 20:21:42 -4620.650267 0.0124 FIRE: 29 20:21:42 -4620.650352 0.0102 FIRE: 30 20:21:42 -4620.650431 0.0078 FIRE: 31 20:21:42 -4620.650505 0.0058 FIRE: 32 20:21:42 -4620.650577 0.0067 FIRE: 33 20:21:42 -4620.650656 0.0072 FIRE: 34 20:21:42 -4620.650752 0.0075 FIRE: 35 20:21:42 -4620.650862 0.0065 FIRE: 36 20:21:42 -4620.650973 0.0042 FIRE: 37 20:21:42 -4620.651059 0.0029 FIRE: 38 20:21:42 -4620.651106 0.0027 FIRE: 39 20:21:42 -4620.651116 0.0044 FIRE: 40 20:21:42 -4620.651120 0.0041 FIRE: 41 20:21:42 -4620.651128 0.0036 FIRE: 42 20:21:42 -4620.651137 0.0029 FIRE: 43 20:21:42 -4620.651146 0.0020 FIRE: 44 20:21:42 -4620.651154 0.0014 FIRE: 45 20:21:42 -4620.651160 0.0011 FIRE: 46 20:21:42 -4620.651163 0.0015 FIRE: 47 20:21:42 -4620.651165 0.0018 FIRE: 48 20:21:42 -4620.651167 0.0020 FIRE: 49 20:21:42 -4620.651170 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.134469 Iterations: 459 Function evaluations: 816 Current VFE: 3.13446878115 Energy of Supercell: -4628.41466285 Unrelaxed Cell Volume: 20000.4668407 Current Relaxed Cell Volume: 19994.2129555 Current Relaxation Volume: 6.25388514826 Current Cell: [[ 2.71415577e+01 0.00000000e+00 0.00000000e+00] [-6.43318506e-07 2.71415579e+01 0.00000000e+00] [ 3.27773626e-08 -1.74753937e-06 2.71415579e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 20:21:54 -4620.651779 0.0015 FIRE: 1 20:21:54 -4620.651781 0.0013 FIRE: 2 20:21:54 -4620.651783 0.0010 FIRE: 3 20:21:54 -4620.651786 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.134462 Iterations: 123 Function evaluations: 298 Current VFE: 3.13446238587 Energy of Supercell: -4628.41466285 Unrelaxed Cell Volume: 20000.4668407 Current Relaxed Cell Volume: 19994.2079624 Current Relaxation Volume: 6.25887830096 Current Cell: [[ 2.71415555e+01 0.00000000e+00 0.00000000e+00] [-6.36974187e-07 2.71415557e+01 0.00000000e+00] [ 3.34624665e-08 -1.78666123e-06 2.71415556e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 20:21:57 -4620.651786 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.134462 Iterations: 116 Function evaluations: 279 Step Time Energy fmax FIRE: 0 20:22:01 -4620.651786 0.0008 FIRE: 1 20:22:01 -4620.651786 0.0007 FIRE: 2 20:22:01 -4620.651787 0.0007 FIRE: 3 20:22:01 -4620.651788 0.0007 FIRE: 4 20:22:01 -4620.651788 0.0006 FIRE: 5 20:22:01 -4620.651789 0.0006 FIRE: 6 20:22:01 -4620.651790 0.0004 FIRE: 7 20:22:01 -4620.651790 0.0003 FIRE: 8 20:22:01 -4620.651791 0.0003 FIRE: 9 20:22:01 -4620.651792 0.0002 FIRE: 10 20:22:01 -4620.651792 0.0003 FIRE: 11 20:22:01 -4620.651793 0.0004 FIRE: 12 20:22:01 -4620.651793 0.0004 FIRE: 13 20:22:01 -4620.651793 0.0003 FIRE: 14 20:22:01 -4620.651793 0.0003 FIRE: 15 20:22:01 -4620.651793 0.0003 FIRE: 16 20:22:01 -4620.651793 0.0002 FIRE: 17 20:22:01 -4620.651793 0.0002 FIRE: 18 20:22:01 -4620.651793 0.0001 FIRE: 19 20:22:01 -4620.651793 0.0001 Optimization terminated successfully. Current function value: 3.134455 Iterations: 181 Function evaluations: 436 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.1344550584 Vacancy Formation Energy (unrelaxed): 3.19187139005 Unrelaxed Cell Volume: 20000.4668407 Relaxed Cell Volume: 19994.2079624 Relaxation Volume: 6.25887830096 Relaxed Cell Vector: [27.141546987940668, -6.430985224204558e-07, 27.141546729751195, 3.4307782311015445e-08, -1.8383962014954517e-06, 27.141546950137126] Unrelaxed Cell Vector: [27.1443873644, 0.0, 27.1443873644, 0.0, 0.0, 27.1443873644] Relaxed Cell: [[ 2.71415470e+01 0.00000000e+00 0.00000000e+00] [-6.43098522e-07 2.71415467e+01 0.00000000e+00] [ 3.43077823e-08 -1.83839620e-06 2.71415470e+01]] Unrelaxed Cell: [[27.14438736 0. 0. ] [ 0. 27.14438736 0. ] [ 0. 0. 27.14438736]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.1918713900506646, 3.1918713900513467, 3.1918713900495277] Formation Energy By Size: [3.133560126359612, 3.1342023709853493, 3.134455058399908] Relaxation Volume By Size: [6.355951653751617, 6.288420235765443, 6.258878300955985] [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: [3.19187139 3.19187139] Fitting Results: (array([ 3.19187139e+00, -3.18828764e-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: [3.13356013 3.13420237] Fitting Results: (array([ 3.13467104, -0.02999456]), 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: [6.35595165 6.28842024] Fitting Results: (array([6.23914055, 3.15389974]), 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: [3.19187139 3.19187139] Fitting Results: (array([3.19187139e+00, 2.38530487e-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: [3.13420237 3.13445506] Fitting Results: (array([ 3.13472017, -0.03313933]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [6.28842024 6.2588783 ] Fitting Results: (array([6.22788348, 3.87435211]), 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: [3.19187139 3.19187139 3.19187139] Fitting Results: (array([3.19187139e+00, 2.37188634e-11]), array([1.43369255e-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: [3.13356013 3.13420237 3.13445506] Fitting Results: (array([ 3.1346921 , -0.03064108]), array([1.93869874e-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: [6.35595165 6.28842024 6.2588783 ] Fitting Results: (array([6.23431443, 3.30201428]), array([1.01751824e-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: [3.19187139 3.19187139 3.19187139] Fitting Results: (array([ 3.19187139e+00, 1.13068943e-09, -2.94960114e-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: [3.13356013 3.13420237 3.13445506] Fitting Results: (array([ 3.13474829, -0.04351359, 0.03429971]), 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: [6.35595165 6.28842024 6.2588783 ] Fitting Results: (array([ 6.22144258, 6.25104416, -7.85789786]), 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: [3.19187139 3.19187139 3.19187139] Fitting Results: (array([ 3.19187139e+00, 6.23594655e-10, -4.47165371e-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: [3.13356013 3.13420237 3.13445506] Fitting Results: (array([ 3.13473935, -0.03761679, 0.05199904]), 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: [6.35595165 6.28842024 6.2588783 ] Fitting Results: (array([ 6.22348944, 4.90011616, -11.91272871]), 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: [3.19187139 3.19187139 3.19187139] Fitting Results: (array([ 3.19187139e+00, 4.58585890e-10, -9.31343498e-09]), 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: [3.13356013 3.13420237 3.13445506] Fitting Results: (array([ 3.13473371, -0.03569797, 0.10830214]), 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: [6.35595165 6.28842024 6.2588783 ] Fitting Results: (array([ 6.22478205, 4.46052373, -24.8114974 ]), 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([3.1918713900518427, 3.1918713900476177]) list([3.191871390050035]) list([3.1918713900452014]) list([3.1918713900459688]) list([3.191871390046455])] Formation Energy Fits By Size: [list([3.1346710359825076, 3.134720173064361]) list([3.1346921020152183]) list([3.134748287580269]) list([3.134739353037575]) list([3.1347337108318123])] Relaxation Volume Fits By Size: [list([6.239140552370122, 6.227883484106714]) list([6.234314425964563]) list([6.221442584224045]) list([6.223489444827549]) list([6.224782046932104])] [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" 3.1918713900476177 "source-unit" "eV" "source-std-uncert-value" 7.327468665608138e-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" 5.42887747288 "source-unit" "angstrom" } "host-b" { "source-value" 5.42887747288 "source-unit" "angstrom" } "host-c" { "source-value" 5.42887747288 "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" 4.6284146628529035 "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" 5.42887747288 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.42887747288 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.42887747288 "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" 3.134720173064361 "source-unit" "eV" "source-std-uncert-value" 2.9053705474508748e-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" 5.42887747288 "source-unit" "angstrom" } "host-b" { "source-value" 5.42887747288 "source-unit" "angstrom" } "host-c" { "source-value" 5.42887747288 "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" 4.6284146628529035 "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" 5.42887747288 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.42887747288 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.42887747288 "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" 6.227883484106714 "source-unit" "angstrom^3" "source-std-uncert-value" 0.020253723399788807 } "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" 5.42887747288 "source-unit" "angstrom" } "host-b" { "source-value" 5.42887747288 "source-unit" "angstrom" } "host-c" { "source-value" 5.42887747288 "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" ] } } ]