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 MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 [1.940412253141403] CELL_SIZE_MIN: 6 CELL_SIZE_MAX: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Supercell Size: 6 Unrelaxed Cell: [[11.64247352 0. 0. ] [ 0. 11.64247352 0. ] [ 0. 0. 11.64247352]] Unrelaxed Cell Vector: [11.642473518848417, 0.0, 11.642473518848417, 0.0, 0.0, 11.642473518848417] Unrelaxed Cell Energy: -184.07815396864657 Energy of Unrelaxed Cell With Vacancy: -184.07815396864657 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:29:46 -183.691449* 0.2312 FIRE: 1 14:29:46 -183.701136* 0.2344 FIRE: 2 14:29:46 -183.721276* 0.2406 FIRE: 3 14:29:46 -183.753573* 0.2499 FIRE: 4 14:29:46 -183.801067* 0.2618 FIRE: 5 14:29:46 -183.868849* 0.2927 FIRE: 6 14:29:46 -183.965263* 0.3603 FIRE: 7 14:29:46 -184.104023* 0.4553 FIRE: 8 14:29:46 -184.335610* 0.6094 FIRE: 9 14:29:46 -184.756267* 0.8771 FIRE: 10 14:29:46 -185.505132* 1.3046 FIRE: 11 14:29:46 -186.558228* 1.7514 FIRE: 12 14:29:46 -187.897977* 1.9197 FIRE: 13 14:29:46 -189.231192* 1.1717 FIRE: 14 14:29:46 -189.928836* 1.5043 FIRE: 15 14:29:46 -190.457214* 1.1202 FIRE: 16 14:29:46 -191.211235* 1.1129 FIRE: 17 14:29:46 -192.385922* 1.4086 FIRE: 18 14:29:46 -193.926268* 1.2884 FIRE: 19 14:29:46 -195.606538* 1.2925 FIRE: 20 14:29:46 -197.319209* 1.3455 FIRE: 21 14:29:46 -199.109442* 1.4605 FIRE: 22 14:29:46 -201.038752* 1.5081 FIRE: 23 14:29:46 -203.024744* 1.4661 FIRE: 24 14:29:46 -204.942737* 1.3190 FIRE: 25 14:29:46 -206.728461* 1.0617 FIRE: 26 14:29:46 -208.361200* 0.9805 FIRE: 27 14:29:46 -209.860303* 1.0360 FIRE: 28 14:29:46 -211.326185* 1.1368 FIRE: 29 14:29:46 -212.946744* 1.2600 FIRE: 30 14:29:46 -214.937299* 1.3934 FIRE: 31 14:29:46 -217.381548* 1.6677 FIRE: 32 14:29:46 -220.133959* 1.6905 FIRE: 33 14:29:46 -222.924000* 1.7746 FIRE: 34 14:29:46 -225.728586* 2.1811 FIRE: 35 14:29:46 -228.706534* 1.9713 FIRE: 36 14:29:46 -231.467301* 2.0246 FIRE: 37 14:29:46 -233.684750* 2.3068 FIRE: 38 14:29:46 -236.151665* 2.6246 FIRE: 39 14:29:46 -238.800394* 2.9412 FIRE: 40 14:29:46 -241.539589* 3.1880 FIRE: 41 14:29:46 -244.076919* 3.2355 FIRE: 42 14:29:46 -246.391254* 2.8312 FIRE: 43 14:29:46 -248.234164* 1.5437 FIRE: 44 14:29:46 -249.131875* 1.4193 FIRE: 45 14:29:46 -248.907975* 5.0423 FIRE: 46 14:29:46 -250.957669* 1.1172 FIRE: 47 14:29:46 -251.666310* 2.3439 FIRE: 48 14:29:46 -252.826391* 2.5496 FIRE: 49 14:29:46 -254.534089* 2.1033 FIRE: 50 14:29:46 -256.517985* 1.7475 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -118.498268 Iterations: 491 Function evaluations: 863 Current VFE: -118.49826770862302 Energy of Supercell: -184.07815396864657 Unrelaxed Cell Volume: 1578.1045659041065 Current Relaxed Cell Volume: 2403.219122946754 Current Relaxation Volume: -825.1145570426474 Current Cell: [[ 1.60944772e+01 0.00000000e+00 0.00000000e+00] [-3.09750186e-04 1.60944767e+01 0.00000000e+00] [ 3.24971723e-04 3.89913097e-04 9.27768526e+00]] System Collapsed. Volume significantly changed.