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: O sc Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 [4.45859469473362] CELL_SIZE_MIN: 6 CELL_SIZE_MAX: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Supercell Size: 6 Unrelaxed Cell: [[26.75156817 0. 0. ] [ 0. 26.75156817 0. ] [ 0. 0. 26.75156817]] Unrelaxed Cell Vector: [26.751568168401718, 0.0, 26.751568168401718, 0.0, 0.0, 26.751568168401718] Unrelaxed Cell Energy: -25.554771866830325 Energy of Unrelaxed Cell With Vacancy: -25.554771866830325 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:23:37 -25.426806* 0.0019 FIRE: 1 15:23:37 -25.426806* 0.0019 FIRE: 2 15:23:37 -25.426807* 0.0019 FIRE: 3 15:23:37 -25.426808* 0.0019 FIRE: 4 15:23:37 -25.426809* 0.0019 FIRE: 5 15:23:37 -25.426810* 0.0019 FIRE: 6 15:23:37 -25.426812* 0.0019 FIRE: 7 15:23:37 -25.426814* 0.0019 FIRE: 8 15:23:37 -25.426816* 0.0019 FIRE: 9 15:23:37 -25.426819* 0.0019 FIRE: 10 15:23:37 -25.426823* 0.0019 FIRE: 11 15:23:37 -25.426828* 0.0019 FIRE: 12 15:23:37 -25.426834* 0.0019 FIRE: 13 15:23:37 -25.426841* 0.0019 FIRE: 14 15:23:37 -25.426850* 0.0019 FIRE: 15 15:23:37 -25.426862* 0.0019 FIRE: 16 15:23:37 -25.426875* 0.0019 FIRE: 17 15:23:37 -25.426892* 0.0019 FIRE: 18 15:23:37 -25.426912* 0.0019 FIRE: 19 15:23:37 -25.426937* 0.0019 FIRE: 20 15:23:37 -25.426967* 0.0018 FIRE: 21 15:23:37 -25.427003* 0.0018 FIRE: 22 15:23:37 -25.427046* 0.0018 FIRE: 23 15:23:37 -25.427097* 0.0018 FIRE: 24 15:23:37 -25.427158* 0.0017 FIRE: 25 15:23:37 -25.427230* 0.0017 FIRE: 26 15:23:37 -25.427316* 0.0017 FIRE: 27 15:23:37 -25.427417* 0.0016 FIRE: 28 15:23:37 -25.427536* 0.0016 FIRE: 29 15:23:37 -25.427677* 0.0016 FIRE: 30 15:23:37 -25.427846* 0.0015 FIRE: 31 15:23:37 -25.428049* 0.0015 FIRE: 32 15:23:37 -25.428277* 0.0015 FIRE: 33 15:23:37 -25.428528* 0.0015 FIRE: 34 15:23:37 -25.428805* 0.0015 FIRE: 35 15:23:37 -25.429111* 0.0016 FIRE: 36 15:23:37 -25.429448* 0.0016 FIRE: 37 15:23:37 -25.429820* 0.0017 FIRE: 38 15:23:37 -25.430231* 0.0018 FIRE: 39 15:23:37 -25.430685* 0.0019 FIRE: 40 15:23:37 -25.431188* 0.0020 FIRE: 41 15:23:37 -25.431749* 0.0022 FIRE: 42 15:23:37 -25.432378* 0.0023 FIRE: 43 15:23:37 -25.433084* 0.0025 FIRE: 44 15:23:37 -25.433881* 0.0026 FIRE: 45 15:23:37 -25.434781* 0.0028 FIRE: 46 15:23:37 -25.435801* 0.0030 FIRE: 47 15:23:37 -25.436952* 0.0032 FIRE: 48 15:23:37 -25.438249* 0.0033 FIRE: 49 15:23:37 -25.439700* 0.0034 FIRE: 50 15:23:37 -25.441305* 0.0035 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.005223 Iterations: 181 Function evaluations: 408 Current VFE: -0.005223454815450168 Energy of Supercell: -25.554771866830325 Unrelaxed Cell Volume: 19144.66343985669 Current Relaxed Cell Volume: 19014.472704864496 Current Relaxation Volume: 130.19073499219303 Current Cell: [[2.66907896e+01 0.00000000e+00 0.00000000e+00] [4.86584971e-05 2.66907901e+01 0.00000000e+00] [1.50790334e-04 1.50593146e-04 2.66907904e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:23:41 -25.441686* 0.0036 FIRE: 1 15:23:41 -25.441687* 0.0036 FIRE: 2 15:23:41 -25.441689* 0.0036 FIRE: 3 15:23:41 -25.441693* 0.0036 FIRE: 4 15:23:41 -25.441697* 0.0036 FIRE: 5 15:23:41 -25.441702* 0.0036 FIRE: 6 15:23:41 -25.441709* 0.0036 FIRE: 7 15:23:41 -25.441716* 0.0036 FIRE: 8 15:23:41 -25.441726* 0.0036 FIRE: 9 15:23:41 -25.441738* 0.0036 FIRE: 10 15:23:41 -25.441753* 0.0036 FIRE: 11 15:23:41 -25.441772* 0.0036 FIRE: 12 15:23:41 -25.441796* 0.0036 FIRE: 13 15:23:41 -25.441825* 0.0036 FIRE: 14 15:23:41 -25.441862* 0.0036 FIRE: 15 15:23:41 -25.441907* 0.0036 FIRE: 16 15:23:41 -25.441963* 0.0036 FIRE: 17 15:23:41 -25.442031* 0.0036 FIRE: 18 15:23:41 -25.442116* 0.0036 FIRE: 19 15:23:41 -25.442219* 0.0036 FIRE: 20 15:23:41 -25.442346* 0.0036 FIRE: 21 15:23:41 -25.442501* 0.0036 FIRE: 22 15:23:41 -25.442691* 0.0036 FIRE: 23 15:23:41 -25.442924* 0.0036 FIRE: 24 15:23:41 -25.443208* 0.0036 FIRE: 25 15:23:41 -25.443554* 0.0036 FIRE: 26 15:23:41 -25.443976* 0.0036 FIRE: 27 15:23:41 -25.444488* 0.0036 FIRE: 28 15:23:41 -25.445107* 0.0035 FIRE: 29 15:23:41 -25.445850* 0.0034 FIRE: 30 15:23:41 -25.446731* 0.0032 FIRE: 31 15:23:41 -25.447756* 0.0029 FIRE: 32 15:23:41 -25.448814* 0.0024 FIRE: 33 15:23:41 -25.449840* 0.0025 FIRE: 34 15:23:41 -25.450774* 0.0026 FIRE: 35 15:23:41 -25.451565* 0.0027 FIRE: 36 15:23:42 -25.452199* 0.0028 FIRE: 37 15:23:42 -25.452721* 0.0029 FIRE: 38 15:23:42 -25.453238* 0.0034 FIRE: 39 15:23:42 -25.453871* 0.0040 FIRE: 40 15:23:42 -25.454708* 0.0042 FIRE: 41 15:23:42 -25.455765* 0.0039 FIRE: 42 15:23:42 -25.456980* 0.0032 FIRE: 43 15:23:42 -25.458226* 0.0029 FIRE: 44 15:23:42 -25.459350* 0.0026 FIRE: 45 15:23:42 -25.460224* 0.0020 FIRE: 46 15:23:42 -25.460793* 0.0024 FIRE: 47 15:23:42 -25.461105* 0.0037 FIRE: 48 15:23:42 -25.461282* 0.0047 FIRE: 49 15:23:42 -25.461465* 0.0052 FIRE: 50 15:23:42 -25.461754* 0.0050 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.025321 Iterations: 177 Function evaluations: 398 Current VFE: -0.025320877230640804 Energy of Supercell: -25.554771866830325 Unrelaxed Cell Volume: 19144.66343985669 Current Relaxed Cell Volume: 18978.970277941407 Current Relaxation Volume: 165.69316191528196 Current Cell: [[2.66741683e+01 0.00000000e+00 0.00000000e+00] [4.90738920e-05 2.66741680e+01 0.00000000e+00] [1.54608078e-04 1.54707781e-04 2.66741676e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:23:49 -25.461784* 0.0050 FIRE: 1 15:23:49 -25.461786* 0.0050 FIRE: 2 15:23:49 -25.461790* 0.0050 FIRE: 3 15:23:50 -25.461795* 0.0050 FIRE: 4 15:23:50 -25.461803* 0.0050 FIRE: 5 15:23:50 -25.461813* 0.0050 FIRE: 6 15:23:50 -25.461825* 0.0049 FIRE: 7 15:23:50 -25.461838* 0.0049 FIRE: 8 15:23:50 -25.461855* 0.0049 FIRE: 9 15:23:50 -25.461877* 0.0048 FIRE: 10 15:23:50 -25.461903* 0.0048 FIRE: 11 15:23:50 -25.461936* 0.0047 FIRE: 12 15:23:50 -25.461976* 0.0046 FIRE: 13 15:23:50 -25.462024* 0.0045 FIRE: 14 15:23:50 -25.462082* 0.0044 FIRE: 15 15:23:50 -25.462150* 0.0042 FIRE: 16 15:23:50 -25.462230* 0.0040 FIRE: 17 15:23:50 -25.462322* 0.0037 FIRE: 18 15:23:50 -25.462426* 0.0034 FIRE: 19 15:23:50 -25.462542* 0.0031 FIRE: 20 15:23:50 -25.462665* 0.0026 FIRE: 21 15:23:50 -25.462791* 0.0021 FIRE: 22 15:23:50 -25.462914* 0.0016 FIRE: 23 15:23:50 -25.463024* 0.0009 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.026562 Iterations: 157 Function evaluations: 363 Current VFE: -0.026561633652111283 Energy of Supercell: -25.554771866830325 Unrelaxed Cell Volume: 19144.66343985669 Current Relaxed Cell Volume: 18975.344095008786 Current Relaxation Volume: 169.31934484790327 Current Cell: [[2.66724693e+01 0.00000000e+00 0.00000000e+00] [4.97029691e-05 2.66724686e+01 0.00000000e+00] [1.58089529e-04 1.58205233e-04 2.66724692e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:24:04 -25.463024* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Current VFE: -0.6925248705655918 Energy of Supercell: -25.554771866830325 Unrelaxed Cell Volume: 19144.66343985669 Current Relaxed Cell Volume: 16228.727009368735 Current Relaxation Volume: 2915.9364304879546 Current Cell: [[31.65609685 0. 0. ] [ 1.90570225 26.58096186 0. ] [15.38981233 13.24699626 19.28663212]] System Collapsed. Volume significantly changed.