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 12:10:21 -18.713409 4.808323 BFGS: 1 12:10:21 -19.337863 4.869647 BFGS: 2 12:10:21 -19.969263 4.915424 BFGS: 3 12:10:21 -20.607031 4.935725 BFGS: 4 12:10:21 -21.246458 4.936291 BFGS: 5 12:10:21 -21.884656 4.905150 BFGS: 6 12:10:21 -22.516663 4.829207 BFGS: 7 12:10:21 -23.136496 4.710303 BFGS: 8 12:10:21 -23.739317 4.541814 BFGS: 9 12:10:21 -24.317608 4.319552 BFGS: 10 12:10:21 -24.866042 4.054109 BFGS: 11 12:10:21 -25.369985 3.667157 BFGS: 12 12:10:21 -25.822489 3.187140 BFGS: 13 12:10:21 -26.215499 2.604227 BFGS: 14 12:10:21 -26.544468 1.920403 BFGS: 15 12:10:21 -26.816258 1.137333 BFGS: 16 12:10:21 -27.061663 1.448072 BFGS: 17 12:10:21 -27.330649 2.023113 BFGS: 18 12:10:21 -27.631519 2.714546 BFGS: 19 12:10:21 -28.134939 3.554501 BFGS: 20 12:10:21 -29.013955 4.365232 BFGS: 21 12:10:21 -30.182277 4.960484 BFGS: 22 12:10:21 -31.560897 5.349402 BFGS: 23 12:10:21 -33.096145 5.553935 BFGS: 24 12:10:21 -34.747465 5.576399 BFGS: 25 12:10:21 -36.479469 5.391953 BFGS: 26 12:10:21 -37.992771 5.049354 BFGS: 27 12:10:21 -39.239862 4.532222 BFGS: 28 12:10:21 -40.234067 4.728755 BFGS: 29 12:10:21 -40.984666 4.849804 BFGS: 30 12:10:21 -41.532101 4.880458 BFGS: 31 12:10:21 -41.935520 4.889796 BFGS: 32 12:10:21 -42.256438 4.924276 BFGS: 33 12:10:21 -42.540733 5.029284 BFGS: 34 12:10:21 -42.813152 5.150182 BFGS: 35 12:10:21 -43.084181 5.277609 BFGS: 36 12:10:21 -43.357309 5.414923 BFGS: 37 12:10:21 -43.633224 5.553601 BFGS: 38 12:10:21 -43.911498 5.687923 BFGS: 39 12:10:22 -44.191544 5.814109 BFGS: 40 12:10:22 -44.474286 5.989881 BFGS: 41 12:10:22 -44.755994 6.089188 BFGS: 42 12:10:22 -45.035321 6.174493 BFGS: 43 12:10:22 -45.311355 6.605187 BFGS: 44 12:10:22 -45.583156 7.467599 BFGS: 45 12:10:22 -45.849854 8.378409 BFGS: 46 12:10:22 -46.110446 9.336869 BFGS: 47 12:10:22 -46.364610 10.338896 BFGS: 48 12:10:22 -46.612316 11.389801 BFGS: 49 12:10:22 -46.852759 12.475686 BFGS: 50 12:10:22 -47.085390 13.600155 BFGS: 51 12:10:22 -47.310594 14.748194 BFGS: 52 12:10:22 -47.527902 15.910589 BFGS: 53 12:10:22 -47.738306 17.072710 BFGS: 54 12:10:22 -47.942504 18.215256 BFGS: 55 12:10:22 -48.143487 19.307545 BFGS: 56 12:10:22 -48.346733 20.302761 BFGS: 57 12:10:22 -48.563850 21.147884 BFGS: 58 12:10:22 -48.811286 21.736696 BFGS: 59 12:10:22 -49.128997 21.894475 BFGS: 60 12:10:22 -49.591130 21.307066 BFGS: 61 12:10:22 -50.272575 19.784134 BFGS: 62 12:10:22 -51.136495 17.499234 BFGS: 63 12:10:22 -52.223709 14.319210 BFGS: 64 12:10:22 -53.543043 10.208934 BFGS: 65 12:10:22 -54.838728 6.238995 BFGS: 66 12:10:22 -55.631068 4.214467 BFGS: 67 12:10:22 -56.253382 3.757295 BFGS: 68 12:10:22 -56.705971 3.044002 BFGS: 69 12:10:22 -56.875445 1.193130 BFGS: 70 12:10:22 -56.907411 0.594285 BFGS: 71 12:10:22 -56.921203 0.292701 BFGS: 72 12:10:23 -56.924272 0.064813 BFGS: 73 12:10:23 -56.924398 0.020758 BFGS: 74 12:10:23 -56.924410 0.002678 BFGS: 75 12:10:23 -56.924411 0.000462 BFGS: 76 12:10:23 -56.924411 0.000018 BFGS: 77 12:10:23 -56.924411 0.000001 BFGS: 78 12:10:23 -56.924411 0.000000 Minimization converged after 78 steps. Maximum force component: 8.538538565409161e-09 eV/Angstrom Maximum stress component: 6.453010408563317e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn'] basis = [[6.66666667e-01 0.00000000e+00 3.33333330e-01] [1.00000000e+00 6.66666667e-01 6.66666663e-01] [3.33333333e-01 3.33333333e-01 9.99999997e-01] [6.66666667e-01 1.79119796e-32 8.33333330e-01] [3.91224117e-16 6.66666667e-01 1.66666663e-01] [3.33333333e-01 3.33333333e-01 4.99999997e-01]] cellpar = Cell([[3.9729458533961846, 2.6726822835526493e-17, 5.055763756070417e-37], [-1.9864729266980923, 3.4406720369011423, -5.984859654179197e-37], [1.1477752602332602e-36, 6.13181338543201e-37, 4.865845058128573]]) forces = [[-8.53853857e-09 -5.74405028e-26 -1.08656990e-45] [ 4.26926928e-09 -7.39459131e-09 1.28624846e-45] [ 4.26926928e-09 7.39459131e-09 -6.39745823e-31] [-4.50842775e-09 -3.03273101e-26 1.02359332e-29] [ 2.25421387e-09 -3.90441296e-09 5.11796658e-30] [ 2.25421387e-09 3.90441296e-09 3.83847494e-30]] stress = [ 6.45301041e-10 6.45301041e-10 3.38830362e-10 -1.68721471e-34 -3.72386212e-46 -3.44743615e-25] 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.