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: Ge diamond LennardJones612_UniversalShifted__MO_959249795837_002 [5.33699665964] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.01098998 0. 0. ] [ 0. 16.01098998 0. ] [ 0. 0. 16.01098998]] Unrelaxed Cell Vector: [16.010989978919998, 0.0, 16.010989978919998, 0.0, 0.0, 16.010989978919998] Unrelaxed Cell Energy: -1813.20788901 Energy of Unrelaxed Cell With Vacancy: -1813.20788901 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:56:14 -1796.418927 4.4799 FIRE: 1 02:56:14 -1797.141454 3.6211 FIRE: 2 02:56:14 -1798.320375 2.9584 FIRE: 3 02:56:14 -1800.055026 3.1866 FIRE: 4 02:56:14 -1802.164377 3.8973 FIRE: 5 02:56:14 -1804.650066 4.7705 FIRE: 6 02:56:14 -1807.537676 5.6412 FIRE: 7 02:56:14 -1810.857233 6.4410 FIRE: 8 02:56:14 -1814.611403 7.0585 FIRE: 9 02:56:14 -1818.726826 7.1806 FIRE: 10 02:56:14 -1822.971456 6.0489 FIRE: 11 02:56:14 -1826.834035 4.3604 FIRE: 12 02:56:14 -1829.634718 6.0578 FIRE: 13 02:56:14 -1831.912075 14.2447 FIRE: 14 02:56:14 -1835.582676 10.2473 FIRE: 15 02:56:14 -1838.596549 2.8639 FIRE: 16 02:56:14 -1840.152567 12.5429 FIRE: 17 02:56:14 -1843.106292 10.1272 FIRE: 18 02:56:14 -1845.866635 5.6746 FIRE: 19 02:56:14 -1847.629568 14.6648 FIRE: 20 02:56:14 -1850.843388 2.5267 FIRE: 21 02:56:14 -1853.079740 11.5526 FIRE: 22 02:56:14 -1856.383313 6.2352 FIRE: 23 02:56:14 -1859.360041 9.0862 FIRE: 24 02:56:14 -1862.910293 8.0322 FIRE: 25 02:56:14 -1866.771775 4.7430 FIRE: 26 02:56:14 -1870.824220 7.2451 FIRE: 27 02:56:14 -1875.420058 4.0176 FIRE: 28 02:56:14 -1880.029817 6.2701 FIRE: 29 02:56:14 -1885.123475 4.5634 FIRE: 30 02:56:14 -1890.293001 4.7503 FIRE: 31 02:56:14 -1895.623049 4.8539 FIRE: 32 02:56:14 -1901.153989 4.8495 FIRE: 33 02:56:14 -1906.682194 4.6936 FIRE: 34 02:56:14 -1912.218863 4.3217 FIRE: 35 02:56:14 -1917.682831 3.7217 FIRE: 36 02:56:14 -1922.886093 3.7542 FIRE: 37 02:56:14 -1927.754489 3.7355 FIRE: 38 02:56:14 -1932.346367 3.8169 FIRE: 39 02:56:14 -1936.848549 5.5221 FIRE: 40 02:56:14 -1941.565685 6.8053 FIRE: 41 02:56:14 -1946.728937 7.0557 FIRE: 42 02:56:14 -1952.268902 6.2022 FIRE: 43 02:56:14 -1957.849416 4.6926 FIRE: 44 02:56:14 -1963.133620 3.4582 FIRE: 45 02:56:14 -1968.014599 3.6263 FIRE: 46 02:56:14 -1972.651729 4.7977 FIRE: 47 02:56:14 -1977.334746 5.8938 FIRE: 48 02:56:14 -1982.307892 6.4026 FIRE: 49 02:56:14 -1987.632806 6.1591 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -584.292829 Iterations: 556 Function evaluations: 982 Current VFE: -584.292829331 Energy of Supercell: -1813.20788901 Unrelaxed Cell Volume: 4104.44610256 Current Relaxed Cell Volume: 3054.25230964 Current Relaxation Volume: 1050.19379292 Current Cell: [[ 1.93374142e+01 0.00000000e+00 0.00000000e+00] [ 1.35546193e-04 1.93374131e+01 0.00000000e+00] [-8.92246021e-04 -3.03065330e-04 8.16785719e+00]] System Collapsed. Volume significantly changed.