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_2012_CdZnTe__SM_409035133405_001 ==== 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 16:14:15 -8.556544 0.495551 BFGS: 1 16:14:15 -8.572877 0.413028 BFGS: 2 16:14:15 -8.633030 0.174362 BFGS: 3 16:14:15 -8.639003 0.170474 BFGS: 4 16:14:15 -8.642469 0.201938 BFGS: 5 16:14:15 -8.647283 0.195364 BFGS: 6 16:14:15 -8.652104 0.124620 BFGS: 7 16:14:15 -8.654201 0.053890 BFGS: 8 16:14:15 -8.654818 0.037560 BFGS: 9 16:14:15 -8.654974 0.033388 BFGS: 10 16:14:15 -8.655121 0.032751 BFGS: 11 16:14:15 -8.655769 0.038287 BFGS: 12 16:14:15 -8.658122 0.098649 BFGS: 13 16:14:15 -8.437559 1.388012 BFGS: 14 16:14:15 -8.659099 0.071699 BFGS: 15 16:14:15 -8.659757 0.061605 BFGS: 16 16:14:15 -8.619653 1.362878 BFGS: 17 16:14:15 -8.660857 0.055303 BFGS: 18 16:14:15 -8.661040 0.056736 BFGS: 19 16:14:15 -8.661397 0.205674 BFGS: 20 16:14:15 -8.650675 1.376106 BFGS: 21 16:14:15 -8.661222 0.738997 BFGS: 22 16:14:15 -8.660867 0.058774 BFGS: 23 16:14:16 -8.660933 0.058236 BFGS: 24 16:14:16 -8.661084 0.057533 BFGS: 25 16:14:16 -8.661311 0.224559 BFGS: 26 16:14:16 -8.653789 1.376797 BFGS: 27 16:14:16 -8.661380 0.429403 BFGS: 28 16:14:16 -8.661224 0.028979 BFGS: 29 16:14:16 -8.661250 0.029216 BFGS: 30 16:14:16 -8.661322 0.026640 BFGS: 31 16:14:16 -8.661342 0.146368 BFGS: 32 16:14:16 -8.661400 0.221687 BFGS: 33 16:14:16 -8.661514 0.022693 BFGS: 34 16:14:16 -8.661510 0.114984 BFGS: 35 16:14:16 -8.661516 0.005231 BFGS: 36 16:14:16 -8.661516 0.003951 BFGS: 37 16:14:16 -8.661521 0.045048 BFGS: 38 16:14:16 -8.661525 0.055109 BFGS: 39 16:14:16 -8.661529 0.034423 BFGS: 40 16:14:16 -8.661530 0.008424 BFGS: 41 16:14:16 -8.661530 0.000687 BFGS: 42 16:14:16 -8.661530 0.001145 BFGS: 43 16:14:16 -8.661530 0.002352 BFGS: 44 16:14:16 -8.661530 0.002210 BFGS: 45 16:14:16 -8.661530 0.000964 BFGS: 46 16:14:17 -8.661530 0.000157 BFGS: 47 16:14:17 -8.661530 0.000004 BFGS: 48 16:14:17 -8.661530 0.000001 BFGS: 49 16:14:17 -8.661530 0.000000 BFGS: 50 16:14:17 -8.661530 0.000000 BFGS: 51 16:14:17 -8.661530 0.000000 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 = [[0.13168494 0.25 0. ] [0.86831506 0.75 0. ] [0.36831506 0.75 0. ] [0.63168494 0.25 0. ]] cellpar = Cell([[9.184978922549494, 1.490617173313928e-35, 0.0], [-2.174055845673416e-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 -3.75834951e-32] 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.