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_1990_SiC__MO_444207127575_000 [5.432005196809769] 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: [16.296015590429306, 0.0, 16.296015590429306, 0.0, 0.0, 16.296015590429306] Unrelaxed Cell Energy: -999.9925227443941 Energy of Unrelaxed Cell With Vacancy: -999.9925227443941 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:43 -991.259587* 0.8731 FIRE: 1 16:19:43 -991.298229* 0.8149 FIRE: 2 16:19:43 -991.361006* 0.7058 FIRE: 3 16:19:43 -991.428224* 0.5600 FIRE: 4 16:19:43 -991.486578* 0.3987 FIRE: 5 16:19:43 -991.533529* 0.2465 FIRE: 6 16:19:43 -991.570918* 0.2255 FIRE: 7 16:19:43 -991.597693* 0.1621 FIRE: 8 16:19:43 -991.613031* 0.1845 FIRE: 9 16:19:43 -991.618308* 0.1987 FIRE: 10 16:19:43 -991.620489* 0.1871 FIRE: 11 16:19:43 -991.624400* 0.1651 FIRE: 12 16:19:43 -991.629288* 0.1348 FIRE: 13 16:19:43 -991.634324* 0.0992 FIRE: 14 16:19:43 -991.638867* 0.0623 FIRE: 15 16:19:43 -991.642635* 0.0733 FIRE: 16 16:19:43 -991.645699* 0.0783 FIRE: 17 16:19:43 -991.648505* 0.0730 FIRE: 18 16:19:43 -991.650973* 0.0550 FIRE: 19 16:19:43 -991.652643* 0.0339 FIRE: 20 16:19:43 -991.652844* 0.0466 FIRE: 21 16:19:43 -991.652923* 0.0462 FIRE: 22 16:19:43 -991.653073* 0.0454 FIRE: 23 16:19:43 -991.653284* 0.0442 FIRE: 24 16:19:43 -991.653539* 0.0426 FIRE: 25 16:19:43 -991.653822* 0.0407 FIRE: 26 16:19:43 -991.654114* 0.0383 FIRE: 27 16:19:43 -991.654400* 0.0357 FIRE: 28 16:19:43 -991.654695* 0.0323 FIRE: 29 16:19:43 -991.654984* 0.0283 FIRE: 30 16:19:43 -991.655247* 0.0234 FIRE: 31 16:19:43 -991.655467* 0.0178 FIRE: 32 16:19:43 -991.655629* 0.0116 FIRE: 33 16:19:43 -991.655726* 0.0126 FIRE: 34 16:19:43 -991.655776* 0.0169 FIRE: 35 16:19:43 -991.655786* 0.0165 FIRE: 36 16:19:43 -991.655805* 0.0158 FIRE: 37 16:19:43 -991.655833* 0.0148 FIRE: 38 16:19:43 -991.655867* 0.0134 FIRE: 39 16:19:43 -991.655905* 0.0119 FIRE: 40 16:19:43 -991.655945* 0.0102 FIRE: 41 16:19:43 -991.655985* 0.0084 FIRE: 42 16:19:43 -991.656028* 0.0077 FIRE: 43 16:19:43 -991.656070* 0.0067 FIRE: 44 16:19:43 -991.656109* 0.0054 FIRE: 45 16:19:43 -991.656142* 0.0057 FIRE: 46 16:19:43 -991.656166* 0.0068 FIRE: 47 16:19:43 -991.656183* 0.0077 FIRE: 48 16:19:43 -991.656194* 0.0082 FIRE: 49 16:19:43 -991.656207* 0.0080 FIRE: 50 16:19:43 -991.656224* 0.0070 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: 451 Function evaluations: 792 Current VFE: 3.7014032521595936 Energy of Supercell: -999.9925227443941 Unrelaxed Cell Volume: 4327.5719229131455 Current Relaxed Cell Volume: 4336.282541381837 Current Relaxation Volume: -8.710618468691791 Current Cell: [[ 1.63069421e+01 0.00000000e+00 0.00000000e+00] [-1.28951907e-05 1.63069417e+01 0.00000000e+00] [ 1.74908079e-05 5.18373343e-05 1.63069419e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:44 -991.661524* 0.0189 FIRE: 1 16:19:44 -991.661543* 0.0178 FIRE: 2 16:19:44 -991.661576* 0.0159 FIRE: 3 16:19:44 -991.661614* 0.0133 FIRE: 4 16:19:44 -991.661650* 0.0102 FIRE: 5 16:19:44 -991.661680* 0.0070 FIRE: 6 16:19:44 -991.661701* 0.0041 FIRE: 7 16:19:44 -991.661715* 0.0034 FIRE: 8 16:19:44 -991.661724* 0.0039 FIRE: 9 16:19:44 -991.661732* 0.0037 FIRE: 10 16:19:44 -991.661738* 0.0030 FIRE: 11 16:19:44 -991.661741* 0.0038 FIRE: 12 16:19:44 -991.661742* 0.0037 FIRE: 13 16:19:44 -991.661744* 0.0036 FIRE: 14 16:19:44 -991.661746* 0.0034 FIRE: 15 16:19:44 -991.661749* 0.0032 FIRE: 16 16:19:44 -991.661751* 0.0029 FIRE: 17 16:19:44 -991.661754* 0.0025 FIRE: 18 16:19:44 -991.661755* 0.0021 FIRE: 19 16:19:44 -991.661756* 0.0015 FIRE: 20 16:19:44 -991.661757* 0.0008 Relaxation Completed. Steps: 20 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.701167 Iterations: 179 Function evaluations: 373 Current VFE: 3.7011668626308847 Energy of Supercell: -999.9925227443941 Unrelaxed Cell Volume: 4327.5719229131455 Current Relaxed Cell Volume: 4336.522875949432 Current Relaxation Volume: -8.950953036286592 Current Cell: [[ 1.63072433e+01 0.00000000e+00 0.00000000e+00] [-1.31883318e-05 1.63072432e+01 0.00000000e+00] [ 1.76040717e-05 5.16570781e-05 1.63072430e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:45 -991.661761* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.701167 Iterations: 259 Function evaluations: 492 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:46 -991.661761* 0.0004 FIRE: 1 16:19:46 -991.661761* 0.0004 FIRE: 2 16:19:46 -991.661761* 0.0004 FIRE: 3 16:19:46 -991.661761* 0.0003 FIRE: 4 16:19:46 -991.661761* 0.0002 FIRE: 5 16:19:46 -991.661762* 0.0003 FIRE: 6 16:19:46 -991.661762* 0.0003 FIRE: 7 16:19:46 -991.661762* 0.0002 FIRE: 8 16:19:46 -991.661762* 0.0002 FIRE: 9 16:19:46 -991.661762* 0.0002 FIRE: 10 16:19:46 -991.661762* 0.0002 FIRE: 11 16:19:46 -991.661762* 0.0002 FIRE: 12 16:19:46 -991.661762* 0.0002 FIRE: 13 16:19:46 -991.661762* 0.0002 FIRE: 14 16:19:46 -991.661762* 0.0002 FIRE: 15 16:19:46 -991.661762* 0.0002 FIRE: 16 16:19:46 -991.661762* 0.0002 FIRE: 17 16:19:46 -991.661762* 0.0002 FIRE: 18 16:19:46 -991.661762* 0.0002 FIRE: 19 16:19:46 -991.661762* 0.0001 FIRE: 20 16:19:46 -991.661762* 0.0001 Optimization terminated successfully. Current function value: 3.701166 Iterations: 394 Function evaluations: 759 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.70116595585489 Vacancy Formation Energy (unrelaxed): 4.1033410597943885 Unrelaxed Cell Volume: 4327.5719229131455 Relaxed Cell Volume: 4336.522875949432 Relaxation Volume: -8.950953036286592 Relaxed Cell Vector: [16.30723469073657, -2.9588914340413037e-06, 16.307235256648646, 3.9164736173108365e-06, 1.199987654066519e-05, 16.30723435904268] Unrelaxed Cell Vector: [16.296015590429306, 0.0, 16.296015590429306, 0.0, 0.0, 16.296015590429306] Relaxed Cell: [[ 1.63072347e+01 0.00000000e+00 0.00000000e+00] [-2.95889143e-06 1.63072353e+01 0.00000000e+00] [ 3.91647362e-06 1.19998765e-05 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: [21.728020787239075, 0.0, 21.728020787239075, 0.0, 0.0, 21.728020787239075] Unrelaxed Cell Energy: -2370.352646505337 Energy of Unrelaxed Cell With Vacancy: -2370.352646505337 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:47 -2361.619710* 0.8731 FIRE: 1 16:19:47 -2361.658353* 0.8149 FIRE: 2 16:19:47 -2361.721130* 0.7058 FIRE: 3 16:19:47 -2361.788348* 0.5600 FIRE: 4 16:19:47 -2361.846702* 0.3987 FIRE: 5 16:19:47 -2361.893653* 0.2465 FIRE: 6 16:19:47 -2361.931042* 0.2255 FIRE: 7 16:19:47 -2361.957818* 0.1621 FIRE: 8 16:19:47 -2361.973161* 0.1844 FIRE: 9 16:19:47 -2361.978444* 0.1986 FIRE: 10 16:19:47 -2361.980622* 0.1871 FIRE: 11 16:19:47 -2361.984528* 0.1651 FIRE: 12 16:19:47 -2361.989404* 0.1347 FIRE: 13 16:19:47 -2361.994423* 0.0991 FIRE: 14 16:19:47 -2361.998940* 0.0621 FIRE: 15 16:19:47 -2362.002674* 0.0732 FIRE: 16 16:19:47 -2362.005698* 0.0782 FIRE: 17 16:19:47 -2362.008465* 0.0728 FIRE: 18 16:19:47 -2362.010916* 0.0549 FIRE: 19 16:19:47 -2362.012641* 0.0337 FIRE: 20 16:19:47 -2362.013044* 0.0463 FIRE: 21 16:19:47 -2362.013135* 0.0459 FIRE: 22 16:19:47 -2362.013310* 0.0451 FIRE: 23 16:19:47 -2362.013556* 0.0439 FIRE: 24 16:19:47 -2362.013856* 0.0423 FIRE: 25 16:19:47 -2362.014192* 0.0404 FIRE: 26 16:19:47 -2362.014543* 0.0381 FIRE: 27 16:19:47 -2362.014893* 0.0354 FIRE: 28 16:19:47 -2362.015262* 0.0322 FIRE: 29 16:19:47 -2362.015632* 0.0282 FIRE: 30 16:19:47 -2362.015983* 0.0234 FIRE: 31 16:19:47 -2362.016296* 0.0179 FIRE: 32 16:19:47 -2362.016556* 0.0118 FIRE: 33 16:19:47 -2362.016764* 0.0137 FIRE: 34 16:19:47 -2362.016944* 0.0184 FIRE: 35 16:19:47 -2362.017147* 0.0199 FIRE: 36 16:19:47 -2362.017409* 0.0172 FIRE: 37 16:19:47 -2362.017711* 0.0104 FIRE: 38 16:19:47 -2362.017968* 0.0070 FIRE: 39 16:19:47 -2362.018072* 0.0049 FIRE: 40 16:19:47 -2362.018080* 0.0045 FIRE: 41 16:19:47 -2362.018094* 0.0036 FIRE: 42 16:19:47 -2362.018111* 0.0025 FIRE: 43 16:19:47 -2362.018127* 0.0020 FIRE: 44 16:19:47 -2362.018141* 0.0020 FIRE: 45 16:19:47 -2362.018151* 0.0019 FIRE: 46 16:19:47 -2362.018158* 0.0020 FIRE: 47 16:19:47 -2362.018163* 0.0020 FIRE: 48 16:19:47 -2362.018164* 0.0016 FIRE: 49 16:19:47 -2362.018164* 0.0016 FIRE: 50 16:19:47 -2362.018165* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.702578 Iterations: 354 Function evaluations: 652 Current VFE: 3.7025775013216844 Energy of Supercell: -2370.352646505337 Unrelaxed Cell Volume: 10257.948261720036 Current Relaxed Cell Volume: 10266.77647059467 Current Relaxation Volume: -8.828208874634583 Current Cell: [[ 2.17342516e+01 0.00000000e+00 0.00000000e+00] [-2.89220242e-05 2.17342527e+01 0.00000000e+00] [-7.22735061e-07 -2.49655529e-05 2.17342523e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:49 -2362.020474* 0.0035 FIRE: 1 16:19:49 -2362.020476* 0.0033 FIRE: 2 16:19:49 -2362.020479* 0.0030 FIRE: 3 16:19:49 -2362.020483* 0.0026 FIRE: 4 16:19:49 -2362.020486* 0.0021 FIRE: 5 16:19:49 -2362.020487* 0.0015 FIRE: 6 16:19:49 -2362.020488* 0.0011 FIRE: 7 16:19:49 -2362.020489* 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.702563 Iterations: 226 Function evaluations: 451 Current VFE: 3.7025626040212956 Energy of Supercell: -2370.352646505337 Unrelaxed Cell Volume: 10257.948261720036 Current Relaxed Cell Volume: 10266.809273173903 Current Relaxation Volume: -8.861011453867832 Current Cell: [[ 2.17342752e+01 0.00000000e+00 0.00000000e+00] [-7.91132529e-06 2.17342753e+01 0.00000000e+00] [-1.14571343e-06 -1.16814623e-05 2.17342756e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:50 -2362.020489* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.702563 Iterations: 136 Function evaluations: 312 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:51 -2362.020489* 0.0008 FIRE: 1 16:19:51 -2362.020489* 0.0007 FIRE: 2 16:19:51 -2362.020490* 0.0006 FIRE: 3 16:19:51 -2362.020491* 0.0006 FIRE: 4 16:19:51 -2362.020491* 0.0006 FIRE: 5 16:19:51 -2362.020491* 0.0005 FIRE: 6 16:19:51 -2362.020491* 0.0005 FIRE: 7 16:19:51 -2362.020491* 0.0005 FIRE: 8 16:19:51 -2362.020491* 0.0005 FIRE: 9 16:19:51 -2362.020491* 0.0005 FIRE: 10 16:19:51 -2362.020491* 0.0005 FIRE: 11 16:19:51 -2362.020491* 0.0004 FIRE: 12 16:19:51 -2362.020491* 0.0004 FIRE: 13 16:19:51 -2362.020491* 0.0004 FIRE: 14 16:19:51 -2362.020491* 0.0003 FIRE: 15 16:19:51 -2362.020492* 0.0003 FIRE: 16 16:19:51 -2362.020492* 0.0003 FIRE: 17 16:19:51 -2362.020492* 0.0002 FIRE: 18 16:19:51 -2362.020492* 0.0002 FIRE: 19 16:19:51 -2362.020492* 0.0002 FIRE: 20 16:19:51 -2362.020492* 0.0001 Optimization terminated successfully. Current function value: 3.702560 Iterations: 193 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.7025595748050364 Vacancy Formation Energy (unrelaxed): 4.1033410597965485 Unrelaxed Cell Volume: 10257.948261720036 Relaxed Cell Volume: 10266.809273173903 Relaxation Volume: -8.861011453867832 Relaxed Cell Vector: [21.734282980856037, -8.182767342111768e-06, 21.734282950320008, -1.1737986616704103e-06, -1.1138870603482954e-05, 21.734282017412383] Unrelaxed Cell Vector: [21.728020787239075, 0.0, 21.728020787239075, 0.0, 0.0, 21.728020787239075] Relaxed Cell: [[ 2.17342830e+01 0.00000000e+00 0.00000000e+00] [-8.18276734e-06 2.17342830e+01 0.00000000e+00] [-1.17379866e-06 -1.11388706e-05 2.17342820e+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: [27.160025984048843, 0.0, 27.160025984048843, 0.0, 0.0, 27.160025984048843] Unrelaxed Cell Energy: -4629.5950127058395 Energy of Unrelaxed Cell With Vacancy: -4629.5950127058395 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:53 -4620.862077* 0.8731 FIRE: 1 16:19:53 -4620.900719* 0.8149 FIRE: 2 16:19:53 -4620.963496* 0.7058 FIRE: 3 16:19:53 -4621.030714* 0.5600 FIRE: 4 16:19:53 -4621.089068* 0.3987 FIRE: 5 16:19:53 -4621.136019* 0.2465 FIRE: 6 16:19:53 -4621.173409* 0.2255 FIRE: 7 16:19:53 -4621.200184* 0.1621 FIRE: 8 16:19:53 -4621.215528* 0.1844 FIRE: 9 16:19:53 -4621.220811* 0.1986 FIRE: 10 16:19:53 -4621.222989* 0.1871 FIRE: 11 16:19:53 -4621.226895* 0.1651 FIRE: 12 16:19:53 -4621.231771* 0.1347 FIRE: 13 16:19:53 -4621.236790* 0.0991 FIRE: 14 16:19:53 -4621.241307* 0.0621 FIRE: 15 16:19:53 -4621.245042* 0.0732 FIRE: 16 16:19:53 -4621.248067* 0.0782 FIRE: 17 16:19:53 -4621.250835* 0.0728 FIRE: 18 16:19:53 -4621.253288* 0.0549 FIRE: 19 16:19:53 -4621.255013* 0.0337 FIRE: 20 16:19:53 -4621.255412* 0.0463 FIRE: 21 16:19:53 -4621.255502* 0.0459 FIRE: 22 16:19:53 -4621.255675* 0.0451 FIRE: 23 16:19:53 -4621.255920* 0.0439 FIRE: 24 16:19:53 -4621.256218* 0.0423 FIRE: 25 16:19:53 -4621.256552* 0.0404 FIRE: 26 16:19:53 -4621.256901* 0.0381 FIRE: 27 16:19:53 -4621.257249* 0.0354 FIRE: 28 16:19:53 -4621.257616* 0.0322 FIRE: 29 16:19:53 -4621.257985* 0.0282 FIRE: 30 16:19:53 -4621.258338* 0.0234 FIRE: 31 16:19:53 -4621.258659* 0.0179 FIRE: 32 16:19:53 -4621.258935* 0.0118 FIRE: 33 16:19:53 -4621.259171* 0.0136 FIRE: 34 16:19:53 -4621.259394* 0.0183 FIRE: 35 16:19:53 -4621.259650* 0.0199 FIRE: 36 16:19:53 -4621.259976* 0.0173 FIRE: 37 16:19:53 -4621.260346* 0.0105 FIRE: 38 16:19:53 -4621.260672* 0.0070 FIRE: 39 16:19:53 -4621.260856* 0.0053 FIRE: 40 16:19:53 -4621.260852* 0.0090 FIRE: 41 16:19:53 -4621.260868* 0.0084 FIRE: 42 16:19:53 -4621.260897* 0.0073 FIRE: 43 16:19:53 -4621.260933* 0.0057 FIRE: 44 16:19:53 -4621.260969* 0.0040 FIRE: 45 16:19:53 -4621.261001* 0.0032 FIRE: 46 16:19:53 -4621.261024* 0.0030 FIRE: 47 16:19:53 -4621.261038* 0.0039 FIRE: 48 16:19:53 -4621.261048* 0.0046 FIRE: 49 16:19:53 -4621.261055* 0.0047 FIRE: 50 16:19:53 -4621.261064* 0.0043 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: 402 Function evaluations: 719 Current VFE: 3.70316363893744 Energy of Supercell: -4629.5950127058395 Unrelaxed Cell Volume: 20035.055198671926 Current Relaxed Cell Volume: 20043.903336429892 Current Relaxation Volume: -8.84813775796647 Current Cell: [[ 2.71640225e+01 0.00000000e+00 0.00000000e+00] [ 1.90911262e-07 2.71640242e+01 0.00000000e+00] [-1.38197742e-07 9.00020554e-07 2.71640242e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:56 -4621.262254* 0.0026 FIRE: 1 16:19:56 -4621.262259* 0.0023 FIRE: 2 16:19:56 -4621.262268* 0.0017 FIRE: 3 16:19:56 -4621.262277* 0.0012 FIRE: 4 16:19:56 -4621.262284* 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.703133 Iterations: 130 Function evaluations: 309 Current VFE: 3.7031333390450527 Energy of Supercell: -4629.5950127058395 Unrelaxed Cell Volume: 20035.055198671926 Current Relaxed Cell Volume: 20043.899777530998 Current Relaxation Volume: -8.844578859072499 Current Cell: [[ 2.71640221e+01 0.00000000e+00 0.00000000e+00] [ 1.96072837e-07 2.71640218e+01 0.00000000e+00] [-1.42480272e-07 8.70966601e-07 2.71640222e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:58 -4621.262284* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.703133 Iterations: 120 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:59 -4621.262284* 0.0006 FIRE: 1 16:19:59 -4621.262285* 0.0006 FIRE: 2 16:19:59 -4621.262286* 0.0005 FIRE: 3 16:19:59 -4621.262288* 0.0005 FIRE: 4 16:19:59 -4621.262290* 0.0004 FIRE: 5 16:19:59 -4621.262292* 0.0004 FIRE: 6 16:19:59 -4621.262293* 0.0003 FIRE: 7 16:19:59 -4621.262295* 0.0003 FIRE: 8 16:19:59 -4621.262297* 0.0003 FIRE: 9 16:19:59 -4621.262299* 0.0003 FIRE: 10 16:19:59 -4621.262300* 0.0002 FIRE: 11 16:19:59 -4621.262302* 0.0002 FIRE: 12 16:19:59 -4621.262302* 0.0003 FIRE: 13 16:19:59 -4621.262302* 0.0003 FIRE: 14 16:19:59 -4621.262302* 0.0003 FIRE: 15 16:19:59 -4621.262303* 0.0002 FIRE: 16 16:19:59 -4621.262303* 0.0002 FIRE: 17 16:19:59 -4621.262303* 0.0002 FIRE: 18 16:19:59 -4621.262303* 0.0002 FIRE: 19 16:19:59 -4621.262303* 0.0001 FIRE: 20 16:19:59 -4621.262303* 0.0001 Optimization terminated successfully. Current function value: 3.703115 Iterations: 188 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.703114638522493 Vacancy Formation Energy (unrelaxed): 4.103341059795639 Unrelaxed Cell Volume: 20035.055198671926 Relaxed Cell Volume: 20043.899777530998 Relaxation Volume: -8.844578859072499 Relaxed Cell Vector: [27.164021329660354, 1.9817825196108106e-07, 27.164021510226704, -1.4519283993552308e-07, 8.793555948968135e-07, 27.16402134106335] Unrelaxed Cell Vector: [27.160025984048843, 0.0, 27.160025984048843, 0.0, 0.0, 27.160025984048843] Relaxed Cell: [[ 2.71640213e+01 0.00000000e+00 0.00000000e+00] [ 1.98178252e-07 2.71640215e+01 0.00000000e+00] [-1.45192840e-07 8.79355595e-07 2.71640213e+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: [4.1033410597943885, 4.1033410597965485, 4.103341059795639] Formation Energy By Size: [3.70116595585489, 3.7025595748050364, 3.703114638522493] Relaxation Volume By Size: [-8.950953036286592, -8.861011453867832, -8.844578859072499] [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, -1.00898815e-10]), 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, -0.06508577]), 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: [-8.95095304 -8.86101145] Fitting Results: (array([-8.79537841, -4.20051498]), 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, 1.19265245e-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: [3.70255957 3.70311464] Fitting Results: (array([ 3.703697 , -0.07279524]), 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: [-8.86101145 -8.84457886] Fitting Results: (array([-8.8273381, -2.1550944]), 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, -5.56466505e-11]), array([9.50472182e-25]), 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, -0.06667073]), array([1.16514699e-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: [-8.95095304 -8.86101145 -8.84457886] Fitting Results: (array([-8.80908016, -3.78000622]), array([8.20156824e-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, 8.45670842e-10, -2.40162379e-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: [3.70116596 3.70255957 3.70311464] Fitting Results: (array([ 3.70376592, -0.09822792, 0.08408638]), 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: [-8.95095304 -8.86101145 -8.84457886] Fitting Results: (array([ -8.84562432, 4.59252011, -22.30918618]), 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, 4.32784119e-10, -3.64090925e-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: [3.70116596 3.70255957 3.70311464] Fitting Results: (array([ 3.70374402, -0.08377181, 0.12747661]), 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: [-8.95095304 -8.86101145 -8.84457886] Fitting Results: (array([ -8.83981312, 0.75712993, -33.8211679 ]), 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, 2.98430726e-10, -7.58318372e-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, -0.07906779, 0.26550471]), 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: [-8.95095304 -8.86101145 -8.84457886] Fitting Results: (array([ -8.83614333, -0.49090734, -70.44178035]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[4.103341059798122, 4.103341059794683], [4.1033410597966515], [4.103341059792716], [4.10334105979334], [4.103341059793737]] Formation Energy Fits By Size: [[3.7035765399848706, 3.7036970004555605], [3.7036281837561322], [3.703765923714566], [3.703744020516862], [3.703730188544426]] Relaxation Volume Fits By Size: [[-8.79537840723792, -8.82733810387739], [-8.809080157307886], [-8.845624322057711], [-8.839813124824058], [-8.836143326420922]] [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" 4.103341059794683 "source-unit" "eV" "source-std-uncert-value" 1.8700522559811466e-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" 5.432005196809769 "source-unit" "angstrom" } "host-b" { "source-value" 5.432005196809769 "source-unit" "angstrom" } "host-c" { "source-value" 5.432005196809769 "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" 4.6295950127056065 "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" 5.432005196809769 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.432005196809769 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.432005196809769 "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" 3.7036970004555605 "source-unit" "eV" "source-std-uncert-value" 7.141516068692383e-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" 5.432005196809769 "source-unit" "angstrom" } "host-b" { "source-value" 5.432005196809769 "source-unit" "angstrom" } "host-c" { "source-value" 5.432005196809769 "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" 4.6295950127056065 "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" 5.432005196809769 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.432005196809769 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.432005196809769 "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" -8.82733810387739 "source-unit" "angstrom^3" "source-std-uncert-value" 0.018342243612977805 } "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" 5.432005196809769 "source-unit" "angstrom" } "host-b" { "source-value" 5.432005196809769 "source-unit" "angstrom" } "host-c" { "source-value" 5.432005196809769 "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" ] } } ]