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 Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 [5.429000049829484] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.28700015 0. 0. ] [ 0. 16.28700015 0. ] [ 0. 0. 16.28700015]] Unrelaxed Cell Vector: [16.287000149488453, 0.0, 16.287000149488453, 0.0, 0.0, 16.287000149488453] Unrelaxed Cell Energy: -1000.0798471468349 Energy of Unrelaxed Cell With Vacancy: -1000.0798471468349 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:14 -992.595506* 0.3644 FIRE: 1 16:15:14 -992.604961* 0.3138 FIRE: 2 16:15:14 -992.617020* 0.2215 FIRE: 3 16:15:14 -992.623954* 0.1052 FIRE: 4 16:15:14 -992.624418* 0.1277 FIRE: 5 16:15:14 -992.625011* 0.1201 FIRE: 6 16:15:14 -992.626051* 0.1053 FIRE: 7 16:15:14 -992.627291* 0.0844 FIRE: 8 16:15:14 -992.628448* 0.0590 FIRE: 9 16:15:14 -992.629294* 0.0448 FIRE: 10 16:15:14 -992.629733* 0.0570 FIRE: 11 16:15:14 -992.629865* 0.0657 FIRE: 12 16:15:14 -992.629887* 0.0652 FIRE: 13 16:15:14 -992.629931* 0.0643 FIRE: 14 16:15:14 -992.629994* 0.0630 FIRE: 15 16:15:14 -992.630072* 0.0612 FIRE: 16 16:15:14 -992.630163* 0.0590 FIRE: 17 16:15:14 -992.630261* 0.0565 FIRE: 18 16:15:14 -992.630363* 0.0537 FIRE: 19 16:15:14 -992.630475* 0.0503 FIRE: 20 16:15:14 -992.630594* 0.0461 FIRE: 21 16:15:14 -992.630714* 0.0414 FIRE: 22 16:15:14 -992.630834* 0.0360 FIRE: 23 16:15:14 -992.630953* 0.0303 FIRE: 24 16:15:14 -992.631079* 0.0246 FIRE: 25 16:15:14 -992.631220* 0.0221 FIRE: 26 16:15:14 -992.631383* 0.0212 FIRE: 27 16:15:14 -992.631561* 0.0175 FIRE: 28 16:15:14 -992.631726* 0.0109 FIRE: 29 16:15:14 -992.631837* 0.0072 FIRE: 30 16:15:14 -992.631880* 0.0094 FIRE: 31 16:15:14 -992.631883* 0.0091 FIRE: 32 16:15:14 -992.631890* 0.0084 FIRE: 33 16:15:14 -992.631899* 0.0075 FIRE: 34 16:15:14 -992.631909* 0.0063 FIRE: 35 16:15:14 -992.631918* 0.0049 FIRE: 36 16:15:14 -992.631926* 0.0035 FIRE: 37 16:15:14 -992.631932* 0.0026 FIRE: 38 16:15:14 -992.631937* 0.0035 FIRE: 39 16:15:14 -992.631941* 0.0046 FIRE: 40 16:15:15 -992.631947* 0.0052 FIRE: 41 16:15:15 -992.631954* 0.0052 FIRE: 42 16:15:15 -992.631963* 0.0043 FIRE: 43 16:15:15 -992.631972* 0.0026 FIRE: 44 16:15:15 -992.631978* 0.0030 FIRE: 45 16:15:15 -992.631979* 0.0039 FIRE: 46 16:15:15 -992.631979* 0.0039 FIRE: 47 16:15:15 -992.631980* 0.0037 FIRE: 48 16:15:15 -992.631981* 0.0034 FIRE: 49 16:15:15 -992.631982* 0.0031 FIRE: 50 16:15:15 -992.631983* 0.0027 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.817814 Iterations: 375 Function evaluations: 660 Current VFE: 2.817814467801668 Energy of Supercell: -1000.0798471468349 Unrelaxed Cell Volume: 4320.393470865775 Current Relaxed Cell Volume: 4319.554388054693 Current Relaxation Volume: 0.839082811082335 Current Cell: [[ 1.62859457e+01 0.00000000e+00 0.00000000e+00] [-9.80498265e-08 1.62859458e+01 0.00000000e+00] [-9.96812353e-08 2.55329850e-08 1.62859456e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:21 -992.632033* 0.0012 FIRE: 1 16:15:21 -992.632034* 0.0011 FIRE: 2 16:15:21 -992.632034* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.817813 Iterations: 144 Function evaluations: 320 Current VFE: 2.8178134776879915 Energy of Supercell: -1000.0798471468349 Unrelaxed Cell Volume: 4320.393470865775 Current Relaxed Cell Volume: 4319.556175363372 Current Relaxation Volume: 0.8372955024033217 Current Cell: [[ 1.62859480e+01 0.00000000e+00 0.00000000e+00] [-9.66890734e-08 1.62859478e+01 0.00000000e+00] [-1.01473574e-07 2.61985176e-08 1.62859479e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:26 -992.632034* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.817813 Iterations: 124 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:30 -992.632034* 0.0010 FIRE: 1 16:15:30 -992.632035* 0.0009 FIRE: 2 16:15:30 -992.632035* 0.0008 FIRE: 3 16:15:30 -992.632035* 0.0007 FIRE: 4 16:15:30 -992.632036* 0.0006 FIRE: 5 16:15:30 -992.632036* 0.0004 FIRE: 6 16:15:30 -992.632037* 0.0003 FIRE: 7 16:15:30 -992.632037* 0.0002 FIRE: 8 16:15:30 -992.632037* 0.0002 FIRE: 9 16:15:30 -992.632037* 0.0002 FIRE: 10 16:15:30 -992.632037* 0.0002 FIRE: 11 16:15:30 -992.632037* 0.0002 FIRE: 12 16:15:30 -992.632037* 0.0002 FIRE: 13 16:15:30 -992.632037* 0.0001 FIRE: 14 16:15:30 -992.632037* 0.0001 FIRE: 15 16:15:30 -992.632037* 0.0001 FIRE: 16 16:15:30 -992.632037* 0.0001 FIRE: 17 16:15:30 -992.632037* 0.0000 FIRE: 18 16:15:30 -992.632037* 0.0001 FIRE: 19 16:15:30 -992.632037* 0.0001 FIRE: 20 16:15:30 -992.632037* 0.0001 Optimization terminated successfully. Current function value: 2.817811 Iterations: 185 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 2.8178105427243736 Vacancy Formation Energy (unrelaxed): 2.8543419793597877 Unrelaxed Cell Volume: 4320.393470865775 Relaxed Cell Volume: 4319.556175363372 Relaxation Volume: 0.8372955024033217 Relaxed Cell Vector: [16.285966209134813, -9.748024427401482e-08, 16.28596645157201, -1.0158145024234315e-07, 2.6635307575605076e-08, 16.28596632328855] Unrelaxed Cell Vector: [16.287000149488453, 0.0, 16.287000149488453, 0.0, 0.0, 16.287000149488453] Relaxed Cell: [[ 1.62859662e+01 0.00000000e+00 0.00000000e+00] [-9.74802443e-08 1.62859665e+01 0.00000000e+00] [-1.01581450e-07 2.66353076e-08 1.62859663e+01]] Unrelaxed Cell: [[16.28700015 0. 0. ] [ 0. 16.28700015 0. ] [ 0. 0. 16.28700015]] Supercell Size: 4 Unrelaxed Cell: [[21.7160002 0. 0. ] [ 0. 21.7160002 0. ] [ 0. 0. 21.7160002]] Unrelaxed Cell Vector: [21.716000199317936, 0.0, 21.716000199317936, 0.0, 0.0, 21.716000199317936] Unrelaxed Cell Energy: -2370.559637681333 Energy of Unrelaxed Cell With Vacancy: -2370.559637681333 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:39 -2363.075296* 0.3644 FIRE: 1 16:15:39 -2363.084751* 0.3138 FIRE: 2 16:15:39 -2363.096810* 0.2215 FIRE: 3 16:15:39 -2363.103745* 0.1052 FIRE: 4 16:15:39 -2363.104208* 0.1277 FIRE: 5 16:15:39 -2363.104801* 0.1201 FIRE: 6 16:15:39 -2363.105842* 0.1053 FIRE: 7 16:15:39 -2363.107081* 0.0844 FIRE: 8 16:15:39 -2363.108239* 0.0590 FIRE: 9 16:15:39 -2363.109084* 0.0448 FIRE: 10 16:15:39 -2363.109525* 0.0570 FIRE: 11 16:15:39 -2363.109657* 0.0657 FIRE: 12 16:15:39 -2363.109680* 0.0652 FIRE: 13 16:15:39 -2363.109723* 0.0643 FIRE: 14 16:15:39 -2363.109786* 0.0630 FIRE: 15 16:15:39 -2363.109865* 0.0612 FIRE: 16 16:15:39 -2363.109956* 0.0590 FIRE: 17 16:15:39 -2363.110055* 0.0565 FIRE: 18 16:15:39 -2363.110158* 0.0537 FIRE: 19 16:15:39 -2363.110271* 0.0503 FIRE: 20 16:15:39 -2363.110390* 0.0461 FIRE: 21 16:15:39 -2363.110512* 0.0414 FIRE: 22 16:15:39 -2363.110634* 0.0360 FIRE: 23 16:15:39 -2363.110756* 0.0303 FIRE: 24 16:15:40 -2363.110884* 0.0246 FIRE: 25 16:15:40 -2363.111029* 0.0221 FIRE: 26 16:15:40 -2363.111196* 0.0212 FIRE: 27 16:15:40 -2363.111377* 0.0175 FIRE: 28 16:15:40 -2363.111544* 0.0108 FIRE: 29 16:15:40 -2363.111656* 0.0069 FIRE: 30 16:15:40 -2363.111696* 0.0090 FIRE: 31 16:15:40 -2363.111700* 0.0087 FIRE: 32 16:15:40 -2363.111707* 0.0081 FIRE: 33 16:15:40 -2363.111715* 0.0071 FIRE: 34 16:15:40 -2363.111724* 0.0060 FIRE: 35 16:15:40 -2363.111733* 0.0046 FIRE: 36 16:15:40 -2363.111740* 0.0032 FIRE: 37 16:15:40 -2363.111746* 0.0024 FIRE: 38 16:15:40 -2363.111750* 0.0033 FIRE: 39 16:15:40 -2363.111754* 0.0044 FIRE: 40 16:15:40 -2363.111759* 0.0050 FIRE: 41 16:15:40 -2363.111766* 0.0050 FIRE: 42 16:15:40 -2363.111775* 0.0042 FIRE: 43 16:15:40 -2363.111784* 0.0025 FIRE: 44 16:15:40 -2363.111790* 0.0026 FIRE: 45 16:15:40 -2363.111792* 0.0035 FIRE: 46 16:15:40 -2363.111792* 0.0035 FIRE: 47 16:15:40 -2363.111793* 0.0033 FIRE: 48 16:15:40 -2363.111794* 0.0031 FIRE: 49 16:15:40 -2363.111795* 0.0028 FIRE: 50 16:15:40 -2363.111796* 0.0024 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.817822 Iterations: 266 Function evaluations: 504 Current VFE: 2.8178215512853058 Energy of Supercell: -2370.559637681333 Unrelaxed Cell Volume: 10240.932671681843 Current Relaxed Cell Volume: 10240.094303457086 Current Relaxation Volume: 0.8383682247567776 Current Cell: [[ 2.17154072e+01 0.00000000e+00 0.00000000e+00] [-1.48937686e-07 2.17154078e+01 0.00000000e+00] [-7.45815664e-07 9.39850879e-07 2.17154078e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:54 -2363.111817* 0.0018 FIRE: 1 16:15:54 -2363.111817* 0.0016 FIRE: 2 16:15:54 -2363.111818* 0.0014 FIRE: 3 16:15:54 -2363.111819* 0.0011 FIRE: 4 16:15:54 -2363.111820* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.817819 Iterations: 135 Function evaluations: 316 Current VFE: 2.8178187036992313 Energy of Supercell: -2370.559637681333 Unrelaxed Cell Volume: 10240.932671681843 Current Relaxed Cell Volume: 10240.101919764438 Current Relaxation Volume: 0.8307519174049958 Current Cell: [[ 2.17154130e+01 0.00000000e+00 0.00000000e+00] [-1.52033552e-07 2.17154128e+01 0.00000000e+00] [-7.65826484e-07 9.51435201e-07 2.17154131e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:02 -2363.111820* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.817819 Iterations: 122 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:09 -2363.111820* 0.0008 FIRE: 1 16:16:09 -2363.111820* 0.0008 FIRE: 2 16:16:10 -2363.111820* 0.0008 FIRE: 3 16:16:10 -2363.111821* 0.0008 FIRE: 4 16:16:10 -2363.111821* 0.0007 FIRE: 5 16:16:10 -2363.111822* 0.0006 FIRE: 6 16:16:10 -2363.111822* 0.0004 FIRE: 7 16:16:10 -2363.111823* 0.0003 FIRE: 8 16:16:10 -2363.111823* 0.0003 FIRE: 9 16:16:10 -2363.111824* 0.0002 FIRE: 10 16:16:10 -2363.111824* 0.0001 FIRE: 11 16:16:10 -2363.111824* 0.0002 FIRE: 12 16:16:10 -2363.111824* 0.0002 FIRE: 13 16:16:10 -2363.111824* 0.0001 FIRE: 14 16:16:10 -2363.111824* 0.0001 FIRE: 15 16:16:10 -2363.111824* 0.0001 FIRE: 16 16:16:10 -2363.111824* 0.0001 FIRE: 17 16:16:10 -2363.111824* 0.0001 FIRE: 18 16:16:10 -2363.111824* 0.0001 FIRE: 19 16:16:10 -2363.111824* 0.0001 FIRE: 20 16:16:10 -2363.111824* 0.0000 Optimization terminated successfully. Current function value: 2.817814 Iterations: 195 Function evaluations: 450 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 2.817814135071785 Vacancy Formation Energy (unrelaxed): 2.8543419793577414 Unrelaxed Cell Volume: 10240.932671681843 Relaxed Cell Volume: 10240.101919764438 Relaxation Volume: 0.8307519174049958 Relaxed Cell Vector: [21.715426816810893, -1.482087087728021e-07, 21.715426972166945, -7.901618239524461e-07, 9.782568306203901e-07, 21.71542664327551] Unrelaxed Cell Vector: [21.716000199317936, 0.0, 21.716000199317936, 0.0, 0.0, 21.716000199317936] Relaxed Cell: [[ 2.17154268e+01 0.00000000e+00 0.00000000e+00] [-1.48208709e-07 2.17154270e+01 0.00000000e+00] [-7.90161824e-07 9.78256831e-07 2.17154266e+01]] Unrelaxed Cell: [[21.7160002 0. 0. ] [ 0. 21.7160002 0. ] [ 0. 0. 21.7160002]] Supercell Size: 5 Unrelaxed Cell: [[27.14500025 0. 0. ] [ 0. 27.14500025 0. ] [ 0. 0. 27.14500025]] Unrelaxed Cell Vector: [27.14500024914742, 0.0, 27.14500024914742, 0.0, 0.0, 27.14500024914742] Unrelaxed Cell Energy: -4629.999292345969 Energy of Unrelaxed Cell With Vacancy: -4629.999292345969 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:23 -4622.514951* 0.3644 FIRE: 1 16:16:23 -4622.524406* 0.3138 FIRE: 2 16:16:23 -4622.536465* 0.2215 FIRE: 3 16:16:23 -4622.543400* 0.1052 FIRE: 4 16:16:23 -4622.543863* 0.1277 FIRE: 5 16:16:23 -4622.544456* 0.1201 FIRE: 6 16:16:23 -4622.545496* 0.1053 FIRE: 7 16:16:23 -4622.546736* 0.0844 FIRE: 8 16:16:23 -4622.547894* 0.0590 FIRE: 9 16:16:23 -4622.548739* 0.0448 FIRE: 10 16:16:24 -4622.549179* 0.0570 FIRE: 11 16:16:24 -4622.549312* 0.0657 FIRE: 12 16:16:24 -4622.549334* 0.0652 FIRE: 13 16:16:24 -4622.549378* 0.0643 FIRE: 14 16:16:24 -4622.549441* 0.0630 FIRE: 15 16:16:24 -4622.549520* 0.0612 FIRE: 16 16:16:24 -4622.549611* 0.0590 FIRE: 17 16:16:24 -4622.549710* 0.0565 FIRE: 18 16:16:24 -4622.549812* 0.0537 FIRE: 19 16:16:24 -4622.549925* 0.0503 FIRE: 20 16:16:24 -4622.550045* 0.0461 FIRE: 21 16:16:24 -4622.550167* 0.0414 FIRE: 22 16:16:24 -4622.550289* 0.0360 FIRE: 23 16:16:24 -4622.550410* 0.0303 FIRE: 24 16:16:24 -4622.550539* 0.0246 FIRE: 25 16:16:24 -4622.550684* 0.0221 FIRE: 26 16:16:24 -4622.550851* 0.0212 FIRE: 27 16:16:25 -4622.551032* 0.0175 FIRE: 28 16:16:25 -4622.551200* 0.0108 FIRE: 29 16:16:25 -4622.551313* 0.0069 FIRE: 30 16:16:25 -4622.551355* 0.0091 FIRE: 31 16:16:25 -4622.551359* 0.0087 FIRE: 32 16:16:25 -4622.551365* 0.0081 FIRE: 33 16:16:25 -4622.551374* 0.0071 FIRE: 34 16:16:25 -4622.551384* 0.0060 FIRE: 35 16:16:25 -4622.551393* 0.0046 FIRE: 36 16:16:25 -4622.551400* 0.0032 FIRE: 37 16:16:25 -4622.551406* 0.0024 FIRE: 38 16:16:25 -4622.551410* 0.0033 FIRE: 39 16:16:25 -4622.551414* 0.0044 FIRE: 40 16:16:25 -4622.551419* 0.0050 FIRE: 41 16:16:25 -4622.551426* 0.0050 FIRE: 42 16:16:25 -4622.551435* 0.0041 FIRE: 43 16:16:25 -4622.551444* 0.0025 FIRE: 44 16:16:26 -4622.551450* 0.0026 FIRE: 45 16:16:26 -4622.551451* 0.0036 FIRE: 46 16:16:26 -4622.551452* 0.0035 FIRE: 47 16:16:26 -4622.551452* 0.0033 FIRE: 48 16:16:26 -4622.551453* 0.0031 FIRE: 49 16:16:26 -4622.551454* 0.0028 FIRE: 50 16:16:26 -4622.551455* 0.0024 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.817827 Iterations: 244 Function evaluations: 478 Current VFE: 2.8178269424415703 Energy of Supercell: -4629.999292345969 Unrelaxed Cell Volume: 20001.821624378616 Current Relaxed Cell Volume: 20000.984185525245 Current Relaxation Volume: 0.8374388533702586 Current Cell: [[ 2.71446222e+01 0.00000000e+00 0.00000000e+00] [-9.69182906e-08 2.71446209e+01 0.00000000e+00] [ 3.35562755e-08 -1.07014088e-07 2.71446211e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:54 -4622.551466* 0.0021 FIRE: 1 16:16:54 -4622.551467* 0.0019 FIRE: 2 16:16:54 -4622.551467* 0.0016 FIRE: 3 16:16:54 -4622.551469* 0.0012 FIRE: 4 16:16:54 -4622.551470* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.817823 Iterations: 142 Function evaluations: 332 Current VFE: 2.8178234705619616 Energy of Supercell: -4629.999292345969 Unrelaxed Cell Volume: 20001.821624378616 Current Relaxed Cell Volume: 20000.993690803723 Current Relaxation Volume: 0.8279335748920857 Current Cell: [[ 2.71446253e+01 0.00000000e+00 0.00000000e+00] [-9.49838070e-08 2.71446257e+01 0.00000000e+00] [ 3.43770103e-08 -1.09121062e-07 2.71446261e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:07 -4622.551470* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.817823 Iterations: 107 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:24 -4622.551470* 0.0009 FIRE: 1 16:17:24 -4622.551470* 0.0009 FIRE: 2 16:17:24 -4622.551470* 0.0009 FIRE: 3 16:17:24 -4622.551471* 0.0009 FIRE: 4 16:17:24 -4622.551471* 0.0008 FIRE: 5 16:17:24 -4622.551472* 0.0006 FIRE: 6 16:17:24 -4622.551473* 0.0004 FIRE: 7 16:17:24 -4622.551473* 0.0003 FIRE: 8 16:17:24 -4622.551474* 0.0003 FIRE: 9 16:17:25 -4622.551474* 0.0002 FIRE: 10 16:17:25 -4622.551475* 0.0001 FIRE: 11 16:17:25 -4622.551475* 0.0002 FIRE: 12 16:17:25 -4622.551475* 0.0002 FIRE: 13 16:17:25 -4622.551475* 0.0002 FIRE: 14 16:17:25 -4622.551475* 0.0002 FIRE: 15 16:17:25 -4622.551475* 0.0002 FIRE: 16 16:17:25 -4622.551475* 0.0002 FIRE: 17 16:17:25 -4622.551475* 0.0001 FIRE: 18 16:17:25 -4622.551475* 0.0001 FIRE: 19 16:17:25 -4622.551475* 0.0001 FIRE: 20 16:17:25 -4622.551475* 0.0001 Optimization terminated successfully. Current function value: 2.817818 Iterations: 199 Function evaluations: 464 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 2.8178179824089966 Vacancy Formation Energy (unrelaxed): 2.8543419793541034 Unrelaxed Cell Volume: 20001.821624378616 Relaxed Cell Volume: 20000.993690803723 Relaxation Volume: 0.8279335748920857 Relaxed Cell Vector: [27.144635190412092, -9.717944738379009e-08, 27.14463569137243, 3.518469773516629e-08, -1.1063399536680811e-07, 27.1446346847152] Unrelaxed Cell Vector: [27.14500024914742, 0.0, 27.14500024914742, 0.0, 0.0, 27.14500024914742] Relaxed Cell: [[ 2.71446352e+01 0.00000000e+00 0.00000000e+00] [-9.71794474e-08 2.71446357e+01 0.00000000e+00] [ 3.51846977e-08 -1.10633995e-07 2.71446347e+01]] Unrelaxed Cell: [[27.14500025 0. 0. ] [ 0. 27.14500025 0. ] [ 0. 0. 27.14500025]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [2.8543419793597877, 2.8543419793577414, 2.8543419793541034] Formation Energy By Size: [2.8178105427243736, 2.817814135071785, 2.8178179824089966] Relaxation Volume By Size: [0.8372955024033217, 0.8307519174049958, 0.8279335748920857] [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: [2.85434198 2.85434198] Fitting Results: (array([2.85434198e+00, 9.55604311e-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: [2.81781054 2.81781414] Fitting Results: (array([ 2.81781676e+00, -1.67772333e-04]), 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: [0.8372955 0.83075192] Fitting Results: (array([0.82597687, 0.3056031 ]), 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: [2.85434198 2.85434198] Fitting Results: (array([2.85434198e+00, 4.77060993e-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: [2.81781414 2.81781798] Fitting Results: (array([ 2.81782202e+00, -5.04568815e-04]), 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: [0.83075192 0.82793357] Fitting Results: (array([0.82497663, 0.36961869]), 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: [2.85434198 2.85434198 2.85434198] Fitting Results: (array([2.85434198e+00, 1.74002714e-10]), array([2.85388019e-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: [2.81781054 2.81781414 2.81781798] Fitting Results: (array([ 2.81781901e+00, -2.37012798e-04]), array([2.22365163e-12]), 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: [0.8372955 0.83075192 0.82793357] Fitting Results: (array([0.82554804, 0.31876378]), array([8.03346861e-08]), 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: [2.85434198 2.85434198 2.85434198] Fitting Results: (array([ 2.85434198e+00, 1.73580460e-09, -4.16153110e-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: [2.81781054 2.81781414 2.81781798] Fitting Results: (array([ 2.81782503e+00, -1.61562286e-03, 3.67340363e-03]), 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: [0.8372955 0.83075192 0.82793357] Fitting Results: (array([ 0.82440432, 0.58079897, -0.69821123]), 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: [2.85434198 2.85434198 2.85434198] Fitting Results: (array([ 2.85434198e+00, 1.02035510e-09, -6.30896354e-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: [2.81781054 2.81781414 2.81781798] Fitting Results: (array([ 2.81782407e+00, -9.84092154e-04, 5.56895263e-03]), 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: [0.8372955 0.83075192 0.82793357] Fitting Results: (array([ 0.82458619, 0.46076266, -1.05850204]), 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: [2.85434198 2.85434198 2.85434198] Fitting Results: (array([ 2.85434198e+00, 7.87547630e-10, -1.31401324e-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: [2.81781054 2.81781414 2.81781798] Fitting Results: (array([ 2.81782347e+00, -7.78591845e-04, 1.15988584e-02]), 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: [0.8372955 0.83075192 0.82793357] Fitting Results: (array([ 0.82470105, 0.4217028 , -2.20461838]), 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: [[2.8543419793562466, 2.8543419793502847], [2.854341979353693], [2.854341979346875], [2.854341979347959], [2.8543419793486438]] Formation Energy Fits By Size: [[2.817816756514489, 2.817822018959512], [2.817819012628099], [2.8178250299460994], [2.8178240730813853], [2.817823468816816]] Relaxation Volume Fits By Size: [[0.8259768688927032, 0.8249766253703436], [0.8255480448363601], [0.8244043210869321], [0.8245861942897875], [0.8247010480733675]] [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" 2.8543419793502847 "source-unit" "eV" "source-std-uncert-value" 5.488152964973018e-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" 5.429000049829484 "source-unit" "angstrom" } "host-b" { "source-value" 5.429000049829484 "source-unit" "angstrom" } "host-c" { "source-value" 5.429000049829484 "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" 4.629999292346361 "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" 5.429000049829484 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.429000049829484 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.429000049829484 "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" 2.817822018959512 "source-unit" "eV" "source-std-uncert-value" 6.259861276236662e-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" 5.429000049829484 "source-unit" "angstrom" } "host-b" { "source-value" 5.429000049829484 "source-unit" "angstrom" } "host-c" { "source-value" 5.429000049829484 "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" 4.629999292346361 "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" 5.429000049829484 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.429000049829484 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.429000049829484 "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" 0.8249766253703436 "source-unit" "angstrom^3" "source-std-uncert-value" 0.020967024783114126 } "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" 5.429000049829484 "source-unit" "angstrom" } "host-b" { "source-value" 5.429000049829484 "source-unit" "angstrom" } "host-c" { "source-value" 5.429000049829484 "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" ] } } ]