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 15:53:58 -60.449317 15.2744 BFGS: 1 15:53:58 -62.748643 15.4070 BFGS: 2 15:53:58 -65.040281 15.3985 BFGS: 3 15:53:58 -67.299688 15.1963 BFGS: 4 15:53:58 -69.498425 14.8595 BFGS: 5 15:53:58 -71.480360 14.5877 BFGS: 6 15:53:58 -73.113076 14.1914 BFGS: 7 15:53:58 -74.351576 13.7974 BFGS: 8 15:53:58 -75.250684 13.5021 BFGS: 9 15:53:58 -75.943203 13.3628 BFGS: 10 15:53:58 -76.532078 13.3746 BFGS: 11 15:53:58 -77.078989 13.4830 BFGS: 12 15:53:58 -77.613086 13.6403 BFGS: 13 15:53:58 -78.161093 13.8805 BFGS: 14 15:53:58 -78.712762 14.0637 BFGS: 15 15:53:58 -79.282782 14.1896 BFGS: 16 15:53:58 -79.883143 14.2315 BFGS: 17 15:53:58 -80.514340 15.1050 BFGS: 18 15:53:58 -81.224127 16.3467 BFGS: 19 15:53:58 -81.942612 18.0446 BFGS: 20 15:53:58 -82.584825 20.0065 BFGS: 21 15:53:58 -83.135206 21.7311 BFGS: 22 15:53:58 -83.627951 23.4699 BFGS: 23 15:53:58 -84.082789 25.0520 BFGS: 24 15:53:58 -84.496524 26.6811 BFGS: 25 15:53:58 -84.894051 28.1245 BFGS: 26 15:53:58 -85.249292 29.6936 BFGS: 27 15:53:58 -85.604145 30.9689 BFGS: 28 15:53:58 -85.912461 32.4316 BFGS: 29 15:53:58 -86.206645 33.6994 BFGS: 30 15:53:58 -86.464304 34.9901 BFGS: 31 15:53:58 -86.730223 36.0252 BFGS: 32 15:53:58 -86.954363 37.1549 BFGS: 33 15:53:58 -87.164075 38.1728 BFGS: 34 15:53:58 -87.360085 39.1132 BFGS: 35 15:53:58 -87.544411 40.2755 BFGS: 36 15:53:58 -87.734585 43.1651 BFGS: 37 15:53:58 -87.900566 46.1984 BFGS: 38 15:53:58 -88.069058 49.3050 BFGS: 39 15:53:58 -88.220245 52.5484 BFGS: 40 15:53:58 -88.386931 55.8144 BFGS: 41 15:53:58 -88.534173 59.2428 BFGS: 42 15:53:58 -88.670104 62.7557 BFGS: 43 15:53:58 -88.800805 66.4432 BFGS: 44 15:53:58 -88.933562 70.2334 BFGS: 45 15:53:58 -89.058360 74.1633 BFGS: 46 15:53:59 -89.181983 78.2283 BFGS: 47 15:53:59 -89.299497 82.4408 BFGS: 48 15:53:59 -89.421948 86.7724 BFGS: 49 15:53:59 -89.535647 91.2613 BFGS: 50 15:53:59 -89.648348 95.8885 BFGS: 51 15:53:59 -89.757175 100.6600 BFGS: 52 15:53:59 -89.872097 105.4984 BFGS: 53 15:53:59 -89.967360 110.5432 BFGS: 54 15:53:59 -90.077128 115.7233 BFGS: 55 15:53:59 -90.142518 121.0908 BFGS: 56 15:53:59 -90.159310 124.5098 BFGS: 57 15:53:59 -90.165405 124.6967 BFGS: 58 15:53:59 -90.425795 129.6933 BFGS: 59 15:53:59 -90.749319 134.5383 BFGS: 60 15:53:59 -91.149654 139.1341 BFGS: 61 15:53:59 -91.694626 143.1779 BFGS: 62 15:53:59 -92.489336 146.3029 BFGS: 63 15:53:59 -93.736448 147.5645 BFGS: 64 15:53:59 -95.989048 144.9500 BFGS: 65 15:53:59 -100.960338 131.1642 BFGS: 66 15:53:59 -106.543652 113.4979 BFGS: 67 15:53:59 -111.975074 96.0985 BFGS: 68 15:53:59 -115.747330 81.1718 BFGS: 69 15:53:59 -118.248066 68.2018 BFGS: 70 15:53:59 -119.682787 56.9414 BFGS: 71 15:53:59 -120.234270 47.5899 BFGS: 72 15:53:59 -120.265683 45.3759 BFGS: 73 15:53:59 -120.268628 45.0150 BFGS: 74 15:53:59 -120.270959 44.4438 BFGS: 75 15:54:00 -120.271951 44.2785 BFGS: 76 15:54:00 -120.275846 43.9392 BFGS: 77 15:54:00 -120.286798 43.3573 BFGS: 78 15:54:00 -120.314531 42.4558 BFGS: 79 15:54:00 -120.386975 41.0116 BFGS: 80 15:54:00 -120.572249 38.7582 BFGS: 81 15:54:00 -121.043400 35.3955 BFGS: 82 15:54:00 -122.226043 29.8767 BFGS: 83 15:54:00 -124.928301 37.7151 BFGS: 84 15:54:00 -129.829191 46.5092 BFGS: 85 15:54:00 -134.335860 50.8548 BFGS: 86 15:54:00 -138.780114 53.4229 BFGS: 87 15:54:00 -143.186924 54.8998 BFGS: 88 15:54:00 -147.532812 55.5818 BFGS: 89 15:54:00 -151.792186 55.8326 BFGS: 90 15:54:00 -155.934840 55.4810 BFGS: 91 15:54:00 -159.961986 55.0388 BFGS: 92 15:54:00 -163.942358 54.5980 BFGS: 93 15:54:00 -167.600448 54.3984 BFGS: 94 15:54:00 -170.735170 54.4022 BFGS: 95 15:54:00 -173.652646 54.1282 BFGS: 96 15:54:00 -176.473174 53.2381 BFGS: 97 15:54:00 -179.185277 50.5254 BFGS: 98 15:54:00 -181.737052 45.5573 BFGS: 99 15:54:00 -184.031471 37.2331 BFGS: 100 15:54:00 -185.960161 24.3111 BFGS: 101 15:54:01 -187.468327 8.7059 BFGS: 102 15:54:01 -188.568290 14.5026 BFGS: 103 15:54:01 -189.027767 7.3389 BFGS: 104 15:54:01 -189.121439 0.8793 BFGS: 105 15:54:01 -189.122827 0.2337 BFGS: 106 15:54:01 -189.122987 0.1597 BFGS: 107 15:54:01 -189.123250 0.0853 BFGS: 108 15:54:01 -189.123300 0.0537 BFGS: 109 15:54:01 -189.123306 0.0083 BFGS: 110 15:54:01 -189.123306 0.0005 BFGS: 111 15:54:01 -189.123306 0.0000 BFGS: 112 15:54:01 -189.123306 0.0000 BFGS: 113 15:54:01 -189.123306 0.0000 BFGS: 114 15:54:01 -189.123306 0.0000 Minimization converged after 114 steps. Maximum force component: 4.531358858921783e-10 eV/Angstrom Maximum stress component: 1.4191296012349758e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['As', 'As', 'As', 'As', 'As', 'As'] basis = [[5.36792563e-31 0.00000000e+00 7.50000000e-01] [0.00000000e+00 2.64636596e-31 2.50000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 3.33333333e-01 5.83333333e-01] [3.33333333e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 6.66666667e-01 9.16666667e-01]] cellpar = Cell([[3.7047233640432804, 2.693562730759334e-17, -2.473454398675134e-25], [-1.8523616820216402, 3.208384547255223, -4.946909257336357e-25], [-7.887605073080823e-25, -2.2769529598495513e-24, 4.5373409400382565]]) forces = [[-7.79344258e-30 2.24952295e-30 4.53135886e-10] [-7.14383805e-30 3.37485291e-30 -4.53135886e-10] [-7.87720597e-35 -2.27395100e-34 4.53135886e-10] [-3.89660313e-30 -2.24952295e-30 -4.53135886e-10] [-3.89676067e-30 -2.24997774e-30 4.53135886e-10] [-2.59770916e-30 2.27395100e-34 -4.53135886e-10]] stress = [-1.41912960e-11 -1.41912960e-11 7.97919298e-12 -1.11257082e-35 -3.85406113e-36 4.63139906e-27] energy per atom = -31.52055096279641 =============================================== 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.