element(s): ['Te', 'Zn'] AFLOW prototype label: AB_hP6_152_a_b Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3218', '2.2523948', '0.49274662', '0.48326343'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Te', 'Zn'] representative atom coordinates = [[0.50725338 0. 0.33333333] [0.51673657 0. 0.83333333]] spacegroup = 152 cell = [[4.3218, 0, 0], [-2.1609, 3.7427885900756, 0], [0, 0, 9.7344]] ========================================= Step Time Energy fmax BFGS: 0 15:55:58 -18.713409 4.8083 BFGS: 1 15:55:58 -19.337863 4.8696 BFGS: 2 15:55:58 -19.969263 4.9154 BFGS: 3 15:55:58 -20.607031 4.9357 BFGS: 4 15:55:58 -21.246458 4.9363 BFGS: 5 15:55:58 -21.884656 4.9051 BFGS: 6 15:55:58 -22.516663 4.8292 BFGS: 7 15:55:58 -23.136496 4.7103 BFGS: 8 15:55:58 -23.739317 4.5418 BFGS: 9 15:55:58 -24.317608 4.3196 BFGS: 10 15:55:58 -24.866042 4.0541 BFGS: 11 15:55:58 -25.369985 3.6672 BFGS: 12 15:55:58 -25.822489 3.1871 BFGS: 13 15:55:58 -26.215499 2.6042 BFGS: 14 15:55:58 -26.544468 1.9204 BFGS: 15 15:55:58 -26.816258 1.1373 BFGS: 16 15:55:58 -27.061663 1.4481 BFGS: 17 15:55:58 -27.330649 2.0231 BFGS: 18 15:55:58 -27.631519 2.7145 BFGS: 19 15:55:58 -28.134939 3.5545 BFGS: 20 15:55:58 -29.013955 4.3652 BFGS: 21 15:55:58 -30.182277 4.9605 BFGS: 22 15:55:58 -31.560897 5.3494 BFGS: 23 15:55:58 -33.096145 5.5539 BFGS: 24 15:55:58 -34.747465 5.5764 BFGS: 25 15:55:58 -36.479469 5.3920 BFGS: 26 15:55:58 -37.992771 5.0494 BFGS: 27 15:55:58 -39.239862 4.5322 BFGS: 28 15:55:58 -40.234067 4.7288 BFGS: 29 15:55:58 -40.984666 4.8498 BFGS: 30 15:55:58 -41.532101 4.8805 BFGS: 31 15:55:58 -41.935520 4.8898 BFGS: 32 15:55:58 -42.256438 4.9243 BFGS: 33 15:55:58 -42.540733 5.0293 BFGS: 34 15:55:58 -42.813152 5.1502 BFGS: 35 15:55:58 -43.084181 5.2776 BFGS: 36 15:55:58 -43.357309 5.4149 BFGS: 37 15:55:59 -43.633224 5.5536 BFGS: 38 15:55:59 -43.911498 5.6879 BFGS: 39 15:55:59 -44.191544 5.8141 BFGS: 40 15:55:59 -44.474286 5.9899 BFGS: 41 15:55:59 -44.755994 6.0892 BFGS: 42 15:55:59 -45.035321 6.1745 BFGS: 43 15:55:59 -45.311355 6.6052 BFGS: 44 15:55:59 -45.583156 7.4676 BFGS: 45 15:55:59 -45.849854 8.3784 BFGS: 46 15:55:59 -46.110446 9.3369 BFGS: 47 15:55:59 -46.364610 10.3389 BFGS: 48 15:55:59 -46.612316 11.3898 BFGS: 49 15:55:59 -46.852759 12.4757 BFGS: 50 15:55:59 -47.085390 13.6002 BFGS: 51 15:55:59 -47.310594 14.7482 BFGS: 52 15:55:59 -47.527902 15.9106 BFGS: 53 15:55:59 -47.738306 17.0727 BFGS: 54 15:55:59 -47.942504 18.2153 BFGS: 55 15:55:59 -48.143487 19.3075 BFGS: 56 15:55:59 -48.346733 20.3028 BFGS: 57 15:55:59 -48.563850 21.1479 BFGS: 58 15:55:59 -48.811286 21.7367 BFGS: 59 15:55:59 -49.128997 21.8945 BFGS: 60 15:55:59 -49.591130 21.3071 BFGS: 61 15:56:00 -50.272575 19.7841 BFGS: 62 15:56:00 -51.136495 17.4992 BFGS: 63 15:56:00 -52.223709 14.3192 BFGS: 64 15:56:00 -53.543043 10.2089 BFGS: 65 15:56:00 -54.838728 6.2390 BFGS: 66 15:56:00 -55.631068 4.2145 BFGS: 67 15:56:00 -56.253382 3.7573 BFGS: 68 15:56:00 -56.705971 3.0440 BFGS: 69 15:56:00 -56.875445 1.1931 BFGS: 70 15:56:00 -56.907411 0.5943 BFGS: 71 15:56:00 -56.921203 0.2927 BFGS: 72 15:56:00 -56.924272 0.0648 BFGS: 73 15:56:00 -56.924398 0.0208 BFGS: 74 15:56:00 -56.924410 0.0027 BFGS: 75 15:56:00 -56.924411 0.0005 BFGS: 76 15:56:00 -56.924411 0.0000 BFGS: 77 15:56:00 -56.924411 0.0000 BFGS: 78 15:56:00 -56.924411 0.0000 Minimization converged after 78 steps. Maximum force component: 8.538549781362304e-09 eV/Angstrom Maximum stress component: 6.453000321665816e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn'] basis = [[6.66666667e-01 1.79210107e-33 3.33333330e-01] [1.00000000e+00 6.66666667e-01 6.66666663e-01] [3.33333333e-01 3.33333333e-01 9.99999997e-01] [6.66666667e-01 0.00000000e+00 8.33333330e-01] [1.00000000e+00 6.66666667e-01 1.66666663e-01] [3.33333333e-01 3.33333333e-01 4.99999997e-01]] cellpar = Cell([[3.972945853396185, 2.1760786724067494e-17, -9.559119409775943e-37], [-1.9864729266980925, 3.4406720369011414, -2.274983488405281e-36], [-3.1576364353756655e-36, -9.168665387861128e-36, 4.865845058128573]]) forces = [[-8.53854978e-09 -4.67677053e-26 2.05442057e-45] [ 4.26927489e-09 -7.39460102e-09 -2.55898329e-30] [ 4.26927489e-09 7.39460102e-09 -6.94375470e-45] [-4.50843276e-09 -2.46937782e-26 1.08475294e-45] [ 2.25421638e-09 -3.90441730e-09 -2.55898329e-30] [ 2.25421638e-09 3.90441730e-09 1.91923747e-30]] stress = [6.45300032e-10 6.45300032e-10 3.38830594e-10 5.18259639e-46 1.64690548e-46 1.33869466e-26] energy per atom = -9.487401787958165 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hP6_152_a_b, while relaxed is AB_cP2_221_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.