element(s): ['Te'] AFLOW prototype label: A_oP4_55_g Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1236', '0.49631724', '0.34973037', '0.12449164', '0.27231993'] model name: Sim_LAMMPS_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Te'] representative atom coordinates = [[0.12449164 0.27231993 0. ]] spacegroup = 55 cell = [[9.1236, 0, 0], [0, 4.5282, 0], [0, 0, 3.1908]] ========================================= Step Time Energy fmax BFGS: 0 17:04:09 -8.556544 0.4956 BFGS: 1 17:04:09 -8.572877 0.4130 BFGS: 2 17:04:09 -8.633030 0.1744 BFGS: 3 17:04:09 -8.639003 0.1705 BFGS: 4 17:04:09 -8.642469 0.2019 BFGS: 5 17:04:09 -8.647283 0.1954 BFGS: 6 17:04:09 -8.652104 0.1246 BFGS: 7 17:04:09 -8.654201 0.0539 BFGS: 8 17:04:09 -8.654818 0.0376 BFGS: 9 17:04:09 -8.654974 0.0334 BFGS: 10 17:04:09 -8.655121 0.0328 BFGS: 11 17:04:09 -8.655769 0.0383 BFGS: 12 17:04:09 -8.658122 0.0986 BFGS: 13 17:04:09 -8.437559 1.3880 BFGS: 14 17:04:09 -8.659099 0.0717 BFGS: 15 17:04:09 -8.659757 0.0616 BFGS: 16 17:04:09 -8.619653 1.3629 BFGS: 17 17:04:09 -8.660857 0.0553 BFGS: 18 17:04:09 -8.661040 0.0567 BFGS: 19 17:04:09 -8.661397 0.2057 BFGS: 20 17:04:09 -8.650675 1.3761 BFGS: 21 17:04:09 -8.661222 0.7390 BFGS: 22 17:04:09 -8.660867 0.0588 BFGS: 23 17:04:09 -8.660933 0.0582 BFGS: 24 17:04:09 -8.661084 0.0575 BFGS: 25 17:04:09 -8.661311 0.2246 BFGS: 26 17:04:09 -8.653789 1.3768 BFGS: 27 17:04:09 -8.661380 0.4294 BFGS: 28 17:04:09 -8.661224 0.0290 BFGS: 29 17:04:09 -8.661250 0.0292 BFGS: 30 17:04:09 -8.661322 0.0266 BFGS: 31 17:04:09 -8.661342 0.1464 BFGS: 32 17:04:09 -8.661400 0.2217 BFGS: 33 17:04:09 -8.661514 0.0227 BFGS: 34 17:04:09 -8.661510 0.1150 BFGS: 35 17:04:09 -8.661516 0.0052 BFGS: 36 17:04:09 -8.661516 0.0040 BFGS: 37 17:04:09 -8.661521 0.0450 BFGS: 38 17:04:09 -8.661525 0.0551 BFGS: 39 17:04:09 -8.661529 0.0344 BFGS: 40 17:04:09 -8.661530 0.0084 BFGS: 41 17:04:09 -8.661530 0.0007 BFGS: 42 17:04:09 -8.661530 0.0011 BFGS: 43 17:04:10 -8.661530 0.0024 BFGS: 44 17:04:10 -8.661530 0.0022 BFGS: 45 17:04:10 -8.661530 0.0010 BFGS: 46 17:04:10 -8.661530 0.0002 BFGS: 47 17:04:10 -8.661530 0.0000 BFGS: 48 17:04:10 -8.661530 0.0000 BFGS: 49 17:04:10 -8.661530 0.0000 BFGS: 50 17:04:10 -8.661530 0.0000 BFGS: 51 17:04:10 -8.661530 0.0000 Minimization converged after 51 steps. Maximum force component: 1.5784420714926028e-09 eV/Angstrom Maximum stress component: 3.255679672077257e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te', 'Te', 'Te'] basis = [[1.31684940e-01 2.50000000e-01 0.00000000e+00] [8.68315060e-01 7.50000000e-01 5.20469791e-36] [3.68315060e-01 7.50000000e-01 0.00000000e+00] [6.31684940e-01 2.50000000e-01 3.24370870e-36]] cellpar = Cell([[9.184978922549494, 2.5832831991996094e-35, 0.0], [5.576430047620387e-35, 4.570409357227078, 0.0], [0.0, 0.0, 3.236427863909835]]) forces = [[ 1.57844207e-09 -1.57510324e-11 -9.97301334e-33] [-1.57844207e-09 1.57510324e-11 9.97301334e-33] [-1.57844207e-09 -1.57510324e-11 4.98650667e-33] [ 1.57844207e-09 1.57510324e-11 -9.97301334e-33]] stress = [-2.03113950e-12 2.58733697e-12 -3.25567967e-12 0.00000000e+00 0.00000000e+00 3.25986825e-47] energy per atom = -2.1653824387491887 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP4_55_g, while relaxed is A_oP2_51_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.