element(s): ['O', 'Zn'] AFLOW prototype label: AB_hP4_186_b_b Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1979', '1.6039901', '0.38191588', '0.00048411652'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Zn'] representative atom coordinates = [[0.33333333 0.66666667 0.88191588] [0.33333333 0.66666667 0.50048412]] spacegroup = 186 cell = [[3.1979, 0, 0], [-1.59895, 2.7694626387623, 0], [0, 0, 5.1294]] ========================================= Step Time Energy fmax BFGS: 0 12:47:39 -10.155687 2.657632 BFGS: 1 12:47:39 -10.425205 2.502084 BFGS: 2 12:47:40 -10.749384 2.219475 BFGS: 3 12:47:40 -11.025326 1.827982 BFGS: 4 12:47:40 -11.234630 1.331154 BFGS: 5 12:47:41 -11.356226 0.726157 BFGS: 6 12:47:41 -11.380368 0.306413 BFGS: 7 12:47:41 -11.383714 0.281583 BFGS: 8 12:47:42 -11.391559 0.448087 BFGS: 9 12:47:42 -11.425439 0.994181 BFGS: 10 12:47:43 -11.460182 1.453134 BFGS: 11 12:47:43 -11.493881 1.856999 BFGS: 12 12:47:43 -11.527141 2.218958 BFGS: 13 12:47:44 -11.560894 2.549577 BFGS: 14 12:47:44 -11.596952 2.855670 BFGS: 15 12:47:44 -11.633840 3.147591 BFGS: 16 12:47:45 -11.672467 3.427643 BFGS: 17 12:47:45 -11.714926 3.687906 BFGS: 18 12:47:46 -11.763077 3.921309 BFGS: 19 12:47:46 -11.817405 4.115185 BFGS: 20 12:47:46 -11.873893 4.211120 BFGS: 21 12:47:47 -11.925125 4.149263 BFGS: 22 12:47:47 -11.964609 3.800537 BFGS: 23 12:47:47 -12.013573 3.312829 BFGS: 24 12:47:48 -12.189069 3.202552 BFGS: 25 12:47:48 -12.558682 3.206482 BFGS: 26 12:47:48 -12.862256 3.139931 BFGS: 27 12:47:48 -13.155663 3.005281 BFGS: 28 12:47:49 -13.438244 2.790652 BFGS: 29 12:47:49 -13.701598 2.474038 BFGS: 30 12:47:50 -13.933819 2.034155 BFGS: 31 12:47:50 -14.120082 1.445723 BFGS: 32 12:47:50 -14.243749 1.069541 BFGS: 33 12:47:51 -14.279510 0.516228 BFGS: 34 12:47:51 -14.283848 0.338491 BFGS: 35 12:47:52 -14.284993 0.051631 BFGS: 36 12:47:52 -14.285082 0.017713 BFGS: 37 12:47:53 -14.285097 0.002118 BFGS: 38 12:47:53 -14.285097 0.000055 BFGS: 39 12:47:53 -14.285097 0.000002 BFGS: 40 12:47:54 -14.285097 0.000000 BFGS: 41 12:47:54 -14.285097 0.000000 Minimization converged after 41 steps. Maximum force component: 3.477022833607395e-11 eV/Angstrom Maximum stress component: 6.8054363861087126e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'Zn', 'Zn'] basis = [[0.33333333 0.66666667 0.9412 ] [0.66666666 0.33333334 0.4412 ] [0.33333333 0.66666667 0.4412 ] [0.66666666 0.33333334 0.9412 ]] cellpar = Cell([[3.1575081050450446, 8.721457398713898e-17, -1.2564421962952658e-36], [-1.5787540525225223, 2.734482231624273, -1.8024237670275394e-36], [-7.721453537748526e-38, 3.6173896595363566e-36, 3.6676542332469504]]) forces = [[-1.58271788e-30 -1.34820383e-31 -3.47702283e-11] [ 2.07569558e-31 -3.59521021e-31 -3.47702283e-11] [-1.97191081e-30 5.39281532e-31 3.47689760e-11] [ 2.04974939e-30 -6.74101915e-31 3.47689760e-11]] stress = [ 1.60467641e-12 1.60467641e-12 -6.80543639e-12 4.09671463e-34 -7.09571789e-34 5.44011399e-28] energy per atom = -3.5712742219888103 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hP4_186_b_b, while relaxed is AB_hP4_194_c_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.