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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 16:14:26 -29.401833 12.363327 BFGS: 1 16:14:26 -31.249990 13.006641 BFGS: 2 16:14:26 -33.186147 13.644366 BFGS: 3 16:14:26 -35.213213 14.274681 BFGS: 4 16:14:26 -37.325219 14.793840 BFGS: 5 16:14:26 -39.528330 15.215139 BFGS: 6 16:14:26 -41.797463 15.544935 BFGS: 7 16:14:26 -44.098833 15.641085 BFGS: 8 16:14:27 -46.389143 15.711176 BFGS: 9 16:14:27 -48.637720 15.423569 BFGS: 10 16:14:27 -50.682410 14.776906 BFGS: 11 16:14:27 -52.685892 13.570717 BFGS: 12 16:14:27 -54.486226 11.720228 BFGS: 13 16:14:27 -55.978203 9.082211 BFGS: 14 16:14:27 -57.082051 5.329418 BFGS: 15 16:14:27 -57.614373 0.881961 BFGS: 16 16:14:27 -57.635720 0.456533 BFGS: 17 16:14:27 -57.639277 0.457656 BFGS: 18 16:14:27 -57.684965 1.854474 BFGS: 19 16:14:27 -57.607470 3.566974 BFGS: 20 16:14:27 -57.773173 2.065089 BFGS: 21 16:14:27 -57.908176 3.334968 BFGS: 22 16:14:27 -58.060385 4.825425 BFGS: 23 16:14:27 -58.204811 6.997864 BFGS: 24 16:14:27 -58.313787 9.712472 BFGS: 25 16:14:27 -58.729511 6.318118 BFGS: 26 16:14:27 -59.283405 6.070464 BFGS: 27 16:14:27 -59.834003 8.098665 BFGS: 28 16:14:27 -60.382212 10.003180 BFGS: 29 16:14:27 -60.920525 11.828679 BFGS: 30 16:14:27 -61.449820 13.469048 BFGS: 31 16:14:27 -61.967006 14.873646 BFGS: 32 16:14:27 -62.468071 16.046576 BFGS: 33 16:14:27 -62.951099 16.913852 BFGS: 34 16:14:27 -63.409812 17.439899 BFGS: 35 16:14:27 -63.836834 17.498241 BFGS: 36 16:14:27 -64.217019 17.068771 BFGS: 37 16:14:27 -64.540426 16.544436 BFGS: 38 16:14:27 -64.797076 16.164391 BFGS: 39 16:14:27 -64.992634 15.208065 BFGS: 40 16:14:27 -65.157131 13.171425 BFGS: 41 16:14:27 -65.323859 11.824469 BFGS: 42 16:14:27 -65.557127 10.252221 BFGS: 43 16:14:27 -65.729422 8.834063 BFGS: 44 16:14:27 -65.769836 8.341239 BFGS: 45 16:14:27 -65.774996 8.203402 BFGS: 46 16:14:27 -65.777462 8.391683 BFGS: 47 16:14:27 -65.778734 8.652466 BFGS: 48 16:14:27 -65.779193 8.706785 BFGS: 49 16:14:27 -65.779879 8.807283 BFGS: 50 16:14:27 -65.780410 8.849752 BFGS: 51 16:14:27 -65.783104 8.987868 BFGS: 52 16:14:27 -65.788879 9.232668 BFGS: 53 16:14:27 -65.805541 9.759328 BFGS: 54 16:14:27 -65.848598 10.592199 BFGS: 55 16:14:27 -65.950245 11.793131 BFGS: 56 16:14:27 -66.106302 12.778838 BFGS: 57 16:14:27 -66.316233 13.350072 BFGS: 58 16:14:27 -66.598394 13.524212 BFGS: 59 16:14:27 -67.009896 13.037209 BFGS: 60 16:14:27 -67.805903 10.476935 BFGS: 61 16:14:27 -68.603102 6.186436 BFGS: 62 16:14:27 -69.001272 2.810719 BFGS: 63 16:14:27 -69.073145 1.396481 BFGS: 64 16:14:27 -69.081071 0.431071 BFGS: 65 16:14:27 -69.081869 0.007130 BFGS: 66 16:14:27 -69.081870 0.001794 BFGS: 67 16:14:27 -69.081870 0.000421 BFGS: 68 16:14:27 -69.081870 0.000026 BFGS: 69 16:14:27 -69.081870 0.000001 BFGS: 70 16:14:27 -69.081870 0.000000 Minimization converged after 70 steps. Maximum force component: 6.240296496730293e-09 eV/Angstrom Maximum stress component: 1.309873078862064e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te', 'Te', 'Te'] basis = [[1.25000000e-01 2.50000000e-01 0.00000000e+00] [8.75000000e-01 7.50000000e-01 2.03530715e-34] [3.75000000e-01 7.50000000e-01 2.08996926e-34] [6.25000000e-01 2.50000000e-01 0.00000000e+00]] cellpar = Cell([[9.234391843610094, 2.1690361353535386e-34, 0.0], [2.0948304690332944e-35, 2.6657393083527037, 0.0], [0.0, 0.0, 2.609355554315966]]) forces = [[-6.24029650e-09 1.43033979e-09 -4.02034880e-33] [ 6.24029650e-09 -1.43033979e-09 4.02034880e-33] [ 6.24029650e-09 1.43033979e-09 4.02034880e-33] [-6.24029650e-09 -1.43033979e-09 -4.02034880e-33]] stress = [-5.06316500e-11 -6.53495085e-11 -1.30987308e-10 0.00000000e+00 0.00000000e+00 -1.60230232e-32] energy per atom = -17.27046746109674 =============================================== 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_hP1_191_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.