element(s): ['Te'] AFLOW prototype label: A_oC2_65_a Parameter names: ['a', 'b/a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.027', '2.7281797', '0.99362405'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Te'] representative atom coordinates = [[0 0 0]] spacegroup = 65 cell = [[3.027, 0, 0], [0, 8.2582, 0], [0, 0, 3.0077]] ========================================= Step Time Energy fmax BFGS: 0 17:43:59 -13.086655 11.879906 BFGS: 1 17:43:59 -14.384598 12.000633 BFGS: 2 17:43:59 -15.705475 11.308118 BFGS: 3 17:43:59 -17.026938 9.283328 BFGS: 4 17:43:59 -17.986663 9.655360 BFGS: 5 17:44:00 -18.762076 11.219206 BFGS: 6 17:44:00 -19.486047 13.007533 BFGS: 7 17:44:00 -20.200060 15.061338 BFGS: 8 17:44:00 -20.908725 17.429143 BFGS: 9 17:44:00 -21.612382 20.124146 BFGS: 10 17:44:00 -22.310545 23.230114 BFGS: 11 17:44:00 -22.999107 26.644500 BFGS: 12 17:44:00 -23.666191 30.218175 BFGS: 13 17:44:01 -24.277802 35.920505 BFGS: 14 17:44:01 -24.825294 46.548755 BFGS: 15 17:44:01 -25.240915 56.249963 BFGS: 16 17:44:01 -25.599689 69.672261 BFGS: 17 17:44:01 -26.270249 70.525573 BFGS: 18 17:44:01 -28.183861 66.919870 BFGS: 19 17:44:01 -31.970458 34.922902 BFGS: 20 17:44:02 -34.071495 11.633454 BFGS: 21 17:44:02 -34.482471 4.780813 BFGS: 22 17:44:02 -34.535781 1.509444 BFGS: 23 17:44:02 -34.540477 0.340642 BFGS: 24 17:44:02 -34.540859 0.194690 BFGS: 25 17:44:02 -34.540931 0.042743 BFGS: 26 17:44:03 -34.540935 0.005820 BFGS: 27 17:44:03 -34.540935 0.000437 BFGS: 28 17:44:03 -34.540935 0.000018 BFGS: 29 17:44:03 -34.540935 0.000000 BFGS: 30 17:44:03 -34.540935 0.000000 Minimization converged after 30 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.703165045802195e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te'] basis = [[0. 0. 0. ] [0.5 0.5 0. ]] cellpar = Cell([[2.6657393083420895, -1.6826811174807034e-33, 0.0], [5.434749862931503e-33, 4.617195921767463, 0.0], [0.0, 0.0, 2.6093555542820037]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.88107054e-10 -2.34207765e-10 -4.70316505e-10 0.00000000e+00 0.00000000e+00 -6.05620188e-43] energy per atom = -17.270467461096697 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC2_65_a, 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.