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_Tersoff_PRB39_1989_GeSi__MO_350526375143_001 [5.43200519681] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29601559 0. 0. ] [ 0. 16.29601559 0. ] [ 0. 0. 16.29601559]] Unrelaxed Cell Vector: [16.29601559043, 0.0, 16.29601559043, 0.0, 0.0, 16.29601559043] Unrelaxed Cell Energy: -999.992522744 Energy of Unrelaxed Cell With Vacancy: -999.992522744 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:29 -991.259587 0.8731 FIRE: 1 22:22:29 -991.298229 0.8149 FIRE: 2 22:22:29 -991.361006 0.7058 FIRE: 3 22:22:29 -991.428224 0.5600 FIRE: 4 22:22:29 -991.486578 0.3987 FIRE: 5 22:22:29 -991.533529 0.2465 FIRE: 6 22:22:29 -991.570918 0.2255 FIRE: 7 22:22:29 -991.597693 0.1621 FIRE: 8 22:22:29 -991.613031 0.1845 FIRE: 9 22:22:29 -991.618308 0.1987 FIRE: 10 22:22:29 -991.620489 0.1871 FIRE: 11 22:22:29 -991.624400 0.1651 FIRE: 12 22:22:29 -991.629288 0.1348 FIRE: 13 22:22:29 -991.634324 0.0992 FIRE: 14 22:22:29 -991.638867 0.0623 FIRE: 15 22:22:29 -991.642635 0.0733 FIRE: 16 22:22:29 -991.645699 0.0783 FIRE: 17 22:22:29 -991.648505 0.0730 FIRE: 18 22:22:29 -991.650973 0.0550 FIRE: 19 22:22:29 -991.652643 0.0339 FIRE: 20 22:22:29 -991.652844 0.0466 FIRE: 21 22:22:29 -991.652923 0.0462 FIRE: 22 22:22:29 -991.653073 0.0454 FIRE: 23 22:22:29 -991.653284 0.0442 FIRE: 24 22:22:29 -991.653539 0.0426 FIRE: 25 22:22:29 -991.653822 0.0407 FIRE: 26 22:22:29 -991.654114 0.0383 FIRE: 27 22:22:29 -991.654400 0.0357 FIRE: 28 22:22:29 -991.654695 0.0323 FIRE: 29 22:22:29 -991.654984 0.0283 FIRE: 30 22:22:29 -991.655247 0.0234 FIRE: 31 22:22:29 -991.655467 0.0178 FIRE: 32 22:22:29 -991.655629 0.0116 FIRE: 33 22:22:29 -991.655726 0.0126 FIRE: 34 22:22:29 -991.655776 0.0169 FIRE: 35 22:22:29 -991.655786 0.0165 FIRE: 36 22:22:29 -991.655805 0.0158 FIRE: 37 22:22:29 -991.655833 0.0148 FIRE: 38 22:22:29 -991.655867 0.0134 FIRE: 39 22:22:29 -991.655905 0.0119 FIRE: 40 22:22:29 -991.655945 0.0102 FIRE: 41 22:22:29 -991.655985 0.0084 FIRE: 42 22:22:29 -991.656028 0.0077 FIRE: 43 22:22:29 -991.656070 0.0067 FIRE: 44 22:22:29 -991.656109 0.0054 FIRE: 45 22:22:29 -991.656142 0.0057 FIRE: 46 22:22:29 -991.656166 0.0068 FIRE: 47 22:22:29 -991.656183 0.0077 FIRE: 48 22:22:29 -991.656194 0.0082 FIRE: 49 22:22:29 -991.656207 0.0080 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.701403 Iterations: 438 Function evaluations: 789 Current VFE: 3.70140324762 Energy of Supercell: -999.992522744 Unrelaxed Cell Volume: 4327.57192291 Current Relaxed Cell Volume: 4336.28280364 Current Relaxation Volume: -8.71088072924 Current Cell: [[ 1.63069429e+01 0.00000000e+00 0.00000000e+00] [ 4.21721544e-05 1.63069420e+01 0.00000000e+00] [-1.11456437e-05 2.22013909e-05 1.63069418e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:33 -991.661524 0.0189 FIRE: 1 22:22:33 -991.661543 0.0178 FIRE: 2 22:22:33 -991.661576 0.0159 FIRE: 3 22:22:33 -991.661614 0.0133 FIRE: 4 22:22:33 -991.661650 0.0102 FIRE: 5 22:22:33 -991.661680 0.0070 FIRE: 6 22:22:33 -991.661701 0.0041 FIRE: 7 22:22:33 -991.661715 0.0034 FIRE: 8 22:22:33 -991.661724 0.0039 FIRE: 9 22:22:33 -991.661732 0.0037 FIRE: 10 22:22:33 -991.661738 0.0030 FIRE: 11 22:22:33 -991.661741 0.0038 FIRE: 12 22:22:33 -991.661742 0.0037 FIRE: 13 22:22:33 -991.661744 0.0036 FIRE: 14 22:22:33 -991.661746 0.0034 FIRE: 15 22:22:33 -991.661749 0.0032 FIRE: 16 22:22:33 -991.661751 0.0029 FIRE: 17 22:22:33 -991.661754 0.0025 FIRE: 18 22:22:33 -991.661755 0.0021 FIRE: 19 22:22:33 -991.661756 0.0015 FIRE: 20 22:22:33 -991.661757 0.0008 Relaxation Completed. Steps: 20 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.701167 Iterations: 167 Function evaluations: 376 Current VFE: 3.70116686038 Energy of Supercell: -999.992522744 Unrelaxed Cell Volume: 4327.57192291 Current Relaxed Cell Volume: 4336.52279293 Current Relaxation Volume: -8.95087001319 Current Cell: [[ 1.63072432e+01 0.00000000e+00 0.00000000e+00] [ 4.20266905e-05 1.63072428e+01 0.00000000e+00] [-1.13996507e-05 2.23436634e-05 1.63072432e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:35 -991.661761 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.701167 Iterations: 278 Function evaluations: 512 Step Time Energy fmax FIRE: 0 22:22:38 -991.661761 0.0004 FIRE: 1 22:22:38 -991.661761 0.0004 FIRE: 2 22:22:38 -991.661761 0.0004 FIRE: 3 22:22:38 -991.661761 0.0003 FIRE: 4 22:22:38 -991.661761 0.0002 FIRE: 5 22:22:38 -991.661762 0.0003 FIRE: 6 22:22:38 -991.661762 0.0003 FIRE: 7 22:22:38 -991.661762 0.0002 FIRE: 8 22:22:38 -991.661762 0.0002 FIRE: 9 22:22:38 -991.661762 0.0002 FIRE: 10 22:22:38 -991.661762 0.0002 FIRE: 11 22:22:38 -991.661762 0.0002 FIRE: 12 22:22:38 -991.661762 0.0002 FIRE: 13 22:22:38 -991.661762 0.0002 FIRE: 14 22:22:38 -991.661762 0.0002 FIRE: 15 22:22:38 -991.661762 0.0002 FIRE: 16 22:22:38 -991.661762 0.0002 FIRE: 17 22:22:38 -991.661762 0.0002 FIRE: 18 22:22:38 -991.661762 0.0002 FIRE: 19 22:22:38 -991.661762 0.0001 Optimization terminated successfully. Current function value: 3.701166 Iterations: 401 Function evaluations: 745 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.70116595553 Vacancy Formation Energy (unrelaxed): 4.1033410598 Unrelaxed Cell Volume: 4327.57192291 Relaxed Cell Volume: 4336.52279293 Relaxation Volume: -8.95087001319 Relaxed Cell Vector: [16.30723454785489, 9.56673780022003e-06, 16.307235243190306, -2.481374533966426e-06, 4.658396411353071e-06, 16.30723443334808] Unrelaxed Cell Vector: [16.29601559043, 0.0, 16.29601559043, 0.0, 0.0, 16.29601559043] Relaxed Cell: [[ 1.63072345e+01 0.00000000e+00 0.00000000e+00] [ 9.56673780e-06 1.63072352e+01 0.00000000e+00] [-2.48137453e-06 4.65839641e-06 1.63072344e+01]] Unrelaxed Cell: [[16.29601559 0. 0. ] [ 0. 16.29601559 0. ] [ 0. 0. 16.29601559]] Supercell Size: 4 Unrelaxed Cell: [[21.72802079 0. 0. ] [ 0. 21.72802079 0. ] [ 0. 0. 21.72802079]] Unrelaxed Cell Vector: [21.72802078724, 0.0, 21.72802078724, 0.0, 0.0, 21.72802078724] Unrelaxed Cell Energy: -2370.35264651 Energy of Unrelaxed Cell With Vacancy: -2370.35264651 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:42 -2361.619710 0.8731 FIRE: 1 22:22:42 -2361.658353 0.8149 FIRE: 2 22:22:42 -2361.721130 0.7058 FIRE: 3 22:22:42 -2361.788348 0.5600 FIRE: 4 22:22:42 -2361.846702 0.3987 FIRE: 5 22:22:42 -2361.893653 0.2465 FIRE: 6 22:22:42 -2361.931042 0.2255 FIRE: 7 22:22:42 -2361.957818 0.1621 FIRE: 8 22:22:42 -2361.973161 0.1844 FIRE: 9 22:22:42 -2361.978444 0.1986 FIRE: 10 22:22:42 -2361.980622 0.1871 FIRE: 11 22:22:42 -2361.984528 0.1651 FIRE: 12 22:22:42 -2361.989404 0.1347 FIRE: 13 22:22:42 -2361.994423 0.0991 FIRE: 14 22:22:42 -2361.998940 0.0621 FIRE: 15 22:22:42 -2362.002674 0.0732 FIRE: 16 22:22:42 -2362.005698 0.0782 FIRE: 17 22:22:42 -2362.008465 0.0728 FIRE: 18 22:22:42 -2362.010916 0.0549 FIRE: 19 22:22:42 -2362.012641 0.0337 FIRE: 20 22:22:42 -2362.013044 0.0463 FIRE: 21 22:22:42 -2362.013135 0.0459 FIRE: 22 22:22:42 -2362.013310 0.0451 FIRE: 23 22:22:42 -2362.013556 0.0439 FIRE: 24 22:22:42 -2362.013856 0.0423 FIRE: 25 22:22:42 -2362.014192 0.0404 FIRE: 26 22:22:42 -2362.014543 0.0381 FIRE: 27 22:22:42 -2362.014893 0.0354 FIRE: 28 22:22:42 -2362.015262 0.0322 FIRE: 29 22:22:42 -2362.015632 0.0282 FIRE: 30 22:22:42 -2362.015983 0.0234 FIRE: 31 22:22:43 -2362.016296 0.0179 FIRE: 32 22:22:43 -2362.016556 0.0118 FIRE: 33 22:22:43 -2362.016764 0.0137 FIRE: 34 22:22:43 -2362.016944 0.0184 FIRE: 35 22:22:43 -2362.017147 0.0199 FIRE: 36 22:22:43 -2362.017409 0.0172 FIRE: 37 22:22:43 -2362.017711 0.0104 FIRE: 38 22:22:43 -2362.017968 0.0070 FIRE: 39 22:22:43 -2362.018072 0.0049 FIRE: 40 22:22:43 -2362.018080 0.0045 FIRE: 41 22:22:43 -2362.018094 0.0036 FIRE: 42 22:22:43 -2362.018111 0.0025 FIRE: 43 22:22:43 -2362.018127 0.0020 FIRE: 44 22:22:43 -2362.018141 0.0020 FIRE: 45 22:22:43 -2362.018151 0.0019 FIRE: 46 22:22:43 -2362.018158 0.0020 FIRE: 47 22:22:43 -2362.018163 0.0020 FIRE: 48 22:22:43 -2362.018164 0.0016 FIRE: 49 22:22:43 -2362.018164 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: 3.702577 Iterations: 385 Function evaluations: 694 Current VFE: 3.70257749269 Energy of Supercell: -2370.35264651 Unrelaxed Cell Volume: 10257.9482617 Current Relaxed Cell Volume: 10266.7765524 Current Relaxation Volume: -8.82829068299 Current Cell: [[ 2.17342527e+01 0.00000000e+00 0.00000000e+00] [-3.38963549e-06 2.17342518e+01 0.00000000e+00] [-1.35908011e-05 -1.37989272e-05 2.17342523e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:49 -2362.020474 0.0035 FIRE: 1 22:22:49 -2362.020476 0.0033 FIRE: 2 22:22:49 -2362.020479 0.0030 FIRE: 3 22:22:50 -2362.020483 0.0026 FIRE: 4 22:22:50 -2362.020486 0.0021 FIRE: 5 22:22:50 -2362.020487 0.0015 FIRE: 6 22:22:50 -2362.020488 0.0011 FIRE: 7 22:22:50 -2362.020489 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.702563 Iterations: 143 Function evaluations: 331 Current VFE: 3.70256260319 Energy of Supercell: -2370.35264651 Unrelaxed Cell Volume: 10257.9482617 Current Relaxed Cell Volume: 10266.8090392 Current Relaxation Volume: -8.86077744021 Current Cell: [[ 2.17342755e+01 0.00000000e+00 0.00000000e+00] [-3.44654261e-06 2.17342752e+01 0.00000000e+00] [-1.38864997e-05 -1.35852224e-05 2.17342748e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:53 -2362.020489 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.702563 Iterations: 179 Function evaluations: 382 Step Time Energy fmax FIRE: 0 22:22:58 -2362.020489 0.0008 FIRE: 1 22:22:58 -2362.020489 0.0007 FIRE: 2 22:22:58 -2362.020490 0.0006 FIRE: 3 22:22:58 -2362.020491 0.0006 FIRE: 4 22:22:58 -2362.020491 0.0006 FIRE: 5 22:22:58 -2362.020491 0.0005 FIRE: 6 22:22:58 -2362.020491 0.0005 FIRE: 7 22:22:58 -2362.020491 0.0005 FIRE: 8 22:22:58 -2362.020491 0.0005 FIRE: 9 22:22:58 -2362.020491 0.0005 FIRE: 10 22:22:58 -2362.020491 0.0005 FIRE: 11 22:22:58 -2362.020491 0.0004 FIRE: 12 22:22:58 -2362.020491 0.0004 FIRE: 13 22:22:58 -2362.020491 0.0004 FIRE: 14 22:22:58 -2362.020491 0.0003 FIRE: 15 22:22:58 -2362.020492 0.0003 FIRE: 16 22:22:58 -2362.020492 0.0003 FIRE: 17 22:22:58 -2362.020492 0.0002 FIRE: 18 22:22:58 -2362.020492 0.0002 FIRE: 19 22:22:58 -2362.020492 0.0002 Optimization terminated successfully. Current function value: 3.702560 Iterations: 276 Function evaluations: 574 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.70255957396 Vacancy Formation Energy (unrelaxed): 4.1033410598 Unrelaxed Cell Volume: 10257.9482617 Relaxed Cell Volume: 10266.8090392 Relaxation Volume: -8.86077744021 Relaxed Cell Vector: [21.734282749456796, -5.2065414466516765e-06, 21.734282868593503, -1.7416785623622291e-06, -2.128410387016364e-06, 21.734282594581714] Unrelaxed Cell Vector: [21.72802078724, 0.0, 21.72802078724, 0.0, 0.0, 21.72802078724] Relaxed Cell: [[ 2.17342827e+01 0.00000000e+00 0.00000000e+00] [-5.20654145e-06 2.17342829e+01 0.00000000e+00] [-1.74167856e-06 -2.12841039e-06 2.17342826e+01]] Unrelaxed Cell: [[21.72802079 0. 0. ] [ 0. 21.72802079 0. ] [ 0. 0. 21.72802079]] Supercell Size: 5 Unrelaxed Cell: [[27.16002598 0. 0. ] [ 0. 27.16002598 0. ] [ 0. 0. 27.16002598]] Unrelaxed Cell Vector: [27.160025984049998, 0.0, 27.160025984049998, 0.0, 0.0, 27.160025984049998] Unrelaxed Cell Energy: -4629.59501271 Energy of Unrelaxed Cell With Vacancy: -4629.59501271 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:23:06 -4620.862077 0.8731 FIRE: 1 22:23:06 -4620.900719 0.8149 FIRE: 2 22:23:06 -4620.963496 0.7058 FIRE: 3 22:23:06 -4621.030714 0.5600 FIRE: 4 22:23:06 -4621.089068 0.3987 FIRE: 5 22:23:06 -4621.136019 0.2465 FIRE: 6 22:23:06 -4621.173409 0.2255 FIRE: 7 22:23:06 -4621.200184 0.1621 FIRE: 8 22:23:06 -4621.215528 0.1844 FIRE: 9 22:23:06 -4621.220811 0.1986 FIRE: 10 22:23:06 -4621.222989 0.1871 FIRE: 11 22:23:06 -4621.226895 0.1651 FIRE: 12 22:23:06 -4621.231771 0.1347 FIRE: 13 22:23:06 -4621.236790 0.0991 FIRE: 14 22:23:06 -4621.241307 0.0621 FIRE: 15 22:23:06 -4621.245042 0.0732 FIRE: 16 22:23:06 -4621.248067 0.0782 FIRE: 17 22:23:06 -4621.250835 0.0728 FIRE: 18 22:23:06 -4621.253288 0.0549 FIRE: 19 22:23:06 -4621.255013 0.0337 FIRE: 20 22:23:06 -4621.255412 0.0463 FIRE: 21 22:23:06 -4621.255502 0.0459 FIRE: 22 22:23:06 -4621.255675 0.0451 FIRE: 23 22:23:06 -4621.255920 0.0439 FIRE: 24 22:23:06 -4621.256218 0.0423 FIRE: 25 22:23:06 -4621.256552 0.0404 FIRE: 26 22:23:06 -4621.256901 0.0381 FIRE: 27 22:23:06 -4621.257249 0.0354 FIRE: 28 22:23:06 -4621.257616 0.0322 FIRE: 29 22:23:06 -4621.257985 0.0282 FIRE: 30 22:23:06 -4621.258338 0.0234 FIRE: 31 22:23:06 -4621.258659 0.0179 FIRE: 32 22:23:06 -4621.258935 0.0118 FIRE: 33 22:23:06 -4621.259171 0.0136 FIRE: 34 22:23:06 -4621.259394 0.0183 FIRE: 35 22:23:06 -4621.259650 0.0199 FIRE: 36 22:23:06 -4621.259976 0.0173 FIRE: 37 22:23:06 -4621.260346 0.0105 FIRE: 38 22:23:06 -4621.260672 0.0070 FIRE: 39 22:23:07 -4621.260856 0.0053 FIRE: 40 22:23:07 -4621.260852 0.0090 FIRE: 41 22:23:07 -4621.260868 0.0084 FIRE: 42 22:23:07 -4621.260897 0.0073 FIRE: 43 22:23:07 -4621.260933 0.0057 FIRE: 44 22:23:07 -4621.260969 0.0040 FIRE: 45 22:23:07 -4621.261001 0.0032 FIRE: 46 22:23:07 -4621.261024 0.0030 FIRE: 47 22:23:07 -4621.261038 0.0039 FIRE: 48 22:23:07 -4621.261048 0.0046 FIRE: 49 22:23:07 -4621.261055 0.0047 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.703164 Iterations: 431 Function evaluations: 757 Current VFE: 3.70316363842 Energy of Supercell: -4629.59501271 Unrelaxed Cell Volume: 20035.0551987 Current Relaxed Cell Volume: 20043.9038448 Current Relaxation Volume: -8.84864607675 Current Cell: [[ 2.71640235e+01 0.00000000e+00 0.00000000e+00] [-4.26003960e-09 2.71640243e+01 0.00000000e+00] [ 1.01462126e-07 -7.26559585e-08 2.71640238e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:23:23 -4621.262254 0.0026 FIRE: 1 22:23:23 -4621.262259 0.0023 FIRE: 2 22:23:23 -4621.262268 0.0017 FIRE: 3 22:23:23 -4621.262277 0.0012 FIRE: 4 22:23:23 -4621.262284 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.703133 Iterations: 141 Function evaluations: 320 Current VFE: 3.70313333856 Energy of Supercell: -4629.59501271 Unrelaxed Cell Volume: 20035.0551987 Current Relaxed Cell Volume: 20043.8998275 Current Relaxation Volume: -8.84462886379 Current Cell: [[ 2.71640221e+01 0.00000000e+00 0.00000000e+00] [-4.33716129e-09 2.71640218e+01 0.00000000e+00] [ 1.03951237e-07 -7.29793901e-08 2.71640222e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:23:29 -4621.262284 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.703133 Iterations: 134 Function evaluations: 303 Step Time Energy fmax FIRE: 0 22:23:34 -4621.262284 0.0006 FIRE: 1 22:23:34 -4621.262285 0.0006 FIRE: 2 22:23:34 -4621.262286 0.0005 FIRE: 3 22:23:34 -4621.262288 0.0005 FIRE: 4 22:23:34 -4621.262290 0.0004 FIRE: 5 22:23:34 -4621.262292 0.0004 FIRE: 6 22:23:34 -4621.262293 0.0003 FIRE: 7 22:23:34 -4621.262295 0.0003 FIRE: 8 22:23:34 -4621.262297 0.0003 FIRE: 9 22:23:34 -4621.262299 0.0003 FIRE: 10 22:23:34 -4621.262300 0.0002 FIRE: 11 22:23:34 -4621.262302 0.0002 FIRE: 12 22:23:34 -4621.262302 0.0003 FIRE: 13 22:23:35 -4621.262302 0.0003 FIRE: 14 22:23:35 -4621.262302 0.0003 FIRE: 15 22:23:35 -4621.262303 0.0002 FIRE: 16 22:23:35 -4621.262303 0.0002 FIRE: 17 22:23:35 -4621.262303 0.0002 FIRE: 18 22:23:35 -4621.262303 0.0002 FIRE: 19 22:23:35 -4621.262303 0.0001 Optimization terminated successfully. Current function value: 3.703115 Iterations: 189 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.70311463804 Vacancy Formation Energy (unrelaxed): 4.10334105979 Unrelaxed Cell Volume: 20035.0551987 Relaxed Cell Volume: 20043.8998275 Relaxation Volume: -8.84462886379 Relaxed Cell Vector: [27.164021652589398, -4.472575215565785e-09, 27.164021495273097, 1.0597097086657589e-07, -7.52107865398086e-08, 27.164021819045246] Unrelaxed Cell Vector: [27.160025984049998, 0.0, 27.160025984049998, 0.0, 0.0, 27.160025984049998] Relaxed Cell: [[ 2.71640217e+01 0.00000000e+00 0.00000000e+00] [-4.47257522e-09 2.71640215e+01 0.00000000e+00] [ 1.05970971e-07 -7.52107865e-08 2.71640218e+01]] Unrelaxed Cell: [[27.16002598 0. 0. ] [ 0. 27.16002598 0. ] [ 0. 0. 27.16002598]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [4.103341059795753, 4.103341059795184, 4.1033410597947295] Formation Energy By Size: [3.7011659555262213, 3.702559573960116, 3.703114638039551] Relaxation Volume By Size: [-8.950870013186432, -8.860777440213496, -8.844628863793332] [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: [4.10334106 4.10334106] Fitting Results: (array([4.10334106e+00, 2.65738345e-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: [3.70116596 3.70255957] Fitting Results: (array([ 3.70357654, -0.06508575]), 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: [-8.95087001 -8.86077744] Fitting Results: (array([-8.79503421, -4.20756665]), 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: [4.10334106 4.10334106] Fitting Results: (array([4.10334106e+00, 5.96326120e-11]), 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: [3.70255957 3.70311464] Fitting Results: (array([ 3.703697 , -0.07279529]), 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: [-8.86077744 -8.84462886] Fitting Results: (array([-8.8276861 , -2.11784609]), 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: [4.10334106 4.10334106 4.10334106] Fitting Results: (array([4.10334106e+00, 3.33331159e-11]), array([2.14952914e-26]), 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: [3.70116596 3.70255957 3.70311464] Fitting Results: (array([ 3.70362818, -0.06667072]), array([1.16516863e-09]), 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: [-8.95087001 -8.86077744 -8.84462886] Fitting Results: (array([-8.80903272, -3.77795045]), array([8.56067659e-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: [4.10334106 4.10334106 4.10334106] Fitting Results: (array([ 4.10334106e+00, 1.68876904e-10, -3.61166079e-10]), 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: [3.70116596 3.70255957 3.70311464] Fitting Results: (array([ 3.70376592, -0.09822821, 0.08408716]), 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: [-8.95087001 -8.86077744 -8.84462886] Fitting Results: (array([ -8.84636836, 4.77590911, -22.79236136]), 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: [4.10334106 4.10334106 4.10334106] Fitting Results: (array([ 4.10334106e+00, 1.06785272e-10, -5.47534918e-10]), 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: [3.70116596 3.70255957 3.70311464] Fitting Results: (array([ 3.70374402, -0.08377196, 0.12747779]), 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: [-8.95087001 -8.86077744 -8.84462886] Fitting Results: (array([ -8.8404313 , 0.85745157, -34.55367104]), 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: [4.10334106 4.10334106 4.10334106] Fitting Results: (array([ 4.10334106e+00, 8.65807179e-11, -1.14039037e-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: [3.70116596 3.70255957 3.70311464] Fitting Results: (array([ 3.70373019, -0.0790679 , 0.26550718]), 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: [-8.95087001 -8.86077744 -8.84462886] Fitting Results: (array([ -8.83668202, -0.41761585, -71.96741736]), 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([4.103341059794767, 4.10334105979425]) list([4.10334105979455]) list([4.103341059793956]) list([4.103341059794049]) list([4.1033410597941105])] Formation Energy Fits By Size: [list([3.7035765387632265, 3.7036970003523995]) list([3.703628183014003]) list([3.703765924251362]) list([3.7037440208502854]) list([3.70373018874942])] Relaxation Volume Fits By Size: [list([-8.795034211287296, -8.827686095090202]) list([-8.809032715598143]) list([-8.846368358503211]) list([-8.840431301622807]) list([-8.836682022260396])] [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" 4.10334105979425 "source-unit" "eV" "source-std-uncert-value" 1.8700518921832557e-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" 5.43200519681 "source-unit" "angstrom" } "host-b" { "source-value" 5.43200519681 "source-unit" "angstrom" } "host-c" { "source-value" 5.43200519681 "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" 4.629595012705606 "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" 5.43200519681 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.43200519681 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.43200519681 "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" 3.7036970003523995 "source-unit" "eV" "source-std-uncert-value" 7.141577736134613e-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" 5.43200519681 "source-unit" "angstrom" } "host-b" { "source-value" 5.43200519681 "source-unit" "angstrom" } "host-c" { "source-value" 5.43200519681 "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" 4.629595012705606 "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" 5.43200519681 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.43200519681 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.43200519681 "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" -8.827686095090202 "source-unit" "angstrom^3" "source-std-uncert-value" 0.018704053779225342 } "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" 5.43200519681 "source-unit" "angstrom" } "host-b" { "source-value" 5.43200519681 "source-unit" "angstrom" } "host-c" { "source-value" 5.43200519681 "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" ] } } ]