element(s): ['As'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8177737', '2.8261163', '0.2734269'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['As'] representative atom coordinates = [[0. 0. 0.7734269]] spacegroup = 166 cell = [[3.8178, 0, 0], [-1.9089, 3.3063117865682, 0], [0, 0, 10.7895]] ========================================= Step Time Energy fmax BFGS: 0 15:00:26 -60.449317 15.274414 BFGS: 1 15:00:26 -62.748643 15.407049 BFGS: 2 15:00:26 -65.040281 15.398508 BFGS: 3 15:00:26 -67.299688 15.196281 BFGS: 4 15:00:26 -69.498425 14.859507 BFGS: 5 15:00:26 -71.480360 14.587682 BFGS: 6 15:00:26 -73.113076 14.191375 BFGS: 7 15:00:26 -74.351576 13.797395 BFGS: 8 15:00:26 -75.250684 13.502053 BFGS: 9 15:00:26 -75.943203 13.362753 BFGS: 10 15:00:26 -76.532078 13.374611 BFGS: 11 15:00:26 -77.078989 13.482954 BFGS: 12 15:00:26 -77.613086 13.640307 BFGS: 13 15:00:26 -78.161093 13.880508 BFGS: 14 15:00:26 -78.712762 14.063689 BFGS: 15 15:00:26 -79.282782 14.189647 BFGS: 16 15:00:26 -79.883143 14.231504 BFGS: 17 15:00:26 -80.514340 15.104972 BFGS: 18 15:00:26 -81.224127 16.346661 BFGS: 19 15:00:26 -81.942612 18.044590 BFGS: 20 15:00:26 -82.584825 20.006535 BFGS: 21 15:00:26 -83.135206 21.731066 BFGS: 22 15:00:26 -83.627951 23.469852 BFGS: 23 15:00:26 -84.082789 25.052018 BFGS: 24 15:00:26 -84.496524 26.681111 BFGS: 25 15:00:26 -84.894051 28.124493 BFGS: 26 15:00:26 -85.249292 29.693557 BFGS: 27 15:00:26 -85.604145 30.968909 BFGS: 28 15:00:26 -85.912461 32.431643 BFGS: 29 15:00:26 -86.206645 33.699446 BFGS: 30 15:00:26 -86.464304 34.990072 BFGS: 31 15:00:26 -86.730223 36.025218 BFGS: 32 15:00:26 -86.954363 37.154910 BFGS: 33 15:00:26 -87.164075 38.172772 BFGS: 34 15:00:26 -87.360085 39.113244 BFGS: 35 15:00:26 -87.544411 40.275501 BFGS: 36 15:00:26 -87.734585 43.165079 BFGS: 37 15:00:26 -87.900566 46.198438 BFGS: 38 15:00:26 -88.069058 49.304984 BFGS: 39 15:00:27 -88.220245 52.548408 BFGS: 40 15:00:27 -88.386931 55.814403 BFGS: 41 15:00:27 -88.534173 59.242781 BFGS: 42 15:00:27 -88.670104 62.755705 BFGS: 43 15:00:27 -88.800805 66.443167 BFGS: 44 15:00:27 -88.933562 70.233400 BFGS: 45 15:00:27 -89.058360 74.163304 BFGS: 46 15:00:27 -89.181983 78.228323 BFGS: 47 15:00:27 -89.299497 82.440755 BFGS: 48 15:00:27 -89.421948 86.772414 BFGS: 49 15:00:27 -89.535647 91.261251 BFGS: 50 15:00:27 -89.648348 95.888479 BFGS: 51 15:00:27 -89.757175 100.660029 BFGS: 52 15:00:27 -89.872097 105.498365 BFGS: 53 15:00:27 -89.967360 110.543243 BFGS: 54 15:00:27 -90.077128 115.723277 BFGS: 55 15:00:27 -90.142518 121.090825 BFGS: 56 15:00:27 -90.159310 124.509844 BFGS: 57 15:00:27 -90.165405 124.696747 BFGS: 58 15:00:27 -90.425795 129.693295 BFGS: 59 15:00:27 -90.749319 134.538275 BFGS: 60 15:00:27 -91.149655 139.134107 BFGS: 61 15:00:28 -91.694627 143.177861 BFGS: 62 15:00:28 -92.489336 146.302869 BFGS: 63 15:00:28 -93.736448 147.564503 BFGS: 64 15:00:28 -95.989048 144.950009 BFGS: 65 15:00:28 -100.960337 131.164236 BFGS: 66 15:00:28 -106.543651 113.497886 BFGS: 67 15:00:28 -111.975072 96.098471 BFGS: 68 15:00:28 -115.747328 81.171782 BFGS: 69 15:00:28 -118.248063 68.201788 BFGS: 70 15:00:28 -119.682785 56.941377 BFGS: 71 15:00:28 -120.234267 47.589945 BFGS: 72 15:00:28 -120.265680 45.375928 BFGS: 73 15:00:28 -120.268625 45.015039 BFGS: 74 15:00:28 -120.270956 44.443824 BFGS: 75 15:00:28 -120.271949 44.278467 BFGS: 76 15:00:28 -120.275844 43.939178 BFGS: 77 15:00:28 -120.286796 43.357325 BFGS: 78 15:00:28 -120.314528 42.455764 BFGS: 79 15:00:28 -120.386973 41.011587 BFGS: 80 15:00:28 -120.572247 38.758192 BFGS: 81 15:00:28 -121.043399 35.395515 BFGS: 82 15:00:28 -122.226046 29.876710 BFGS: 83 15:00:28 -124.928311 37.715122 BFGS: 84 15:00:28 -129.829200 46.509252 BFGS: 85 15:00:28 -134.335870 50.854765 BFGS: 86 15:00:28 -138.780125 53.422918 BFGS: 87 15:00:29 -143.186936 54.899831 BFGS: 88 15:00:29 -147.532825 55.581813 BFGS: 89 15:00:29 -151.792200 55.832608 BFGS: 90 15:00:29 -155.934855 55.481025 BFGS: 91 15:00:29 -159.962003 55.038833 BFGS: 92 15:00:29 -163.942376 54.597982 BFGS: 93 15:00:29 -167.600466 54.398441 BFGS: 94 15:00:29 -170.735188 54.402179 BFGS: 95 15:00:29 -173.652665 54.128168 BFGS: 96 15:00:29 -176.473193 53.238088 BFGS: 97 15:00:29 -179.185296 50.525347 BFGS: 98 15:00:29 -181.737070 45.557240 BFGS: 99 15:00:29 -184.031487 37.233058 BFGS: 100 15:00:29 -185.960174 24.310977 BFGS: 101 15:00:29 -187.468337 8.705850 BFGS: 102 15:00:29 -188.568295 14.502492 BFGS: 103 15:00:29 -189.027769 7.338848 BFGS: 104 15:00:29 -189.121439 0.879263 BFGS: 105 15:00:29 -189.122827 0.233660 BFGS: 106 15:00:29 -189.122987 0.159661 BFGS: 107 15:00:29 -189.123250 0.085281 BFGS: 108 15:00:29 -189.123300 0.053686 BFGS: 109 15:00:29 -189.123306 0.008261 BFGS: 110 15:00:29 -189.123306 0.000485 BFGS: 111 15:00:29 -189.123306 0.000007 BFGS: 112 15:00:29 -189.123306 0.000000 BFGS: 113 15:00:29 -189.123306 0.000000 BFGS: 114 15:00:29 -189.123306 0.000000 Minimization converged after 114 steps. Maximum force component: 4.5318351796552193e-10 eV/Angstrom Maximum stress component: 1.4176703548776194e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['As', 'As', 'As', 'As', 'As', 'As'] basis = [[0. 0. 0.75 ] [0. 0. 0.25 ] [0.66666667 0.33333333 0.08333333] [0.66666667 0.33333333 0.58333333] [0.33333333 0.66666667 0.41666667] [0.33333333 0.66666667 0.91666667]] cellpar = Cell([[3.704723364043279, 5.795343644046579e-17, -2.4734575896358056e-25], [-1.8523616820216395, 3.2083845472552257, -4.946915640654897e-25], [-7.887615606450993e-25, -2.2769560005030558e-24, 4.537340940038256]]) forces = [[-2.66274051e-29 1.46231498e-29 4.53183518e-10] [ 4.02657918e-29 -2.92465271e-29 -4.53183518e-10] [-2.59779581e-29 -2.27419307e-34 4.53183518e-10] [ 3.37713219e-29 -2.24972760e-29 -4.53183518e-10] [-2.33801702e-29 4.49927327e-30 4.53183518e-10] [ 2.59779581e-29 -1.79977753e-29 -4.53183518e-10]] stress = [-1.41767035e-11 -1.41767035e-11 7.96515770e-12 7.22411327e-32 1.25140709e-31 -2.41119075e-27] energy per atom = -31.52055096279642 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR2_166_c, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.