element(s): ['C', 'V'] AFLOW prototype label: AB2_oP12_60_c_d Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5567', '1.2823535', '1.1099919', '0.62542827', '0.75819864', '0.11679037', '0.92394164'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'V'] representative atom coordinates = [[0. 0.62542827 0.25 ] [0.75819864 0.11679037 0.92394164]] spacegroup = 60 cell = [[4.5567, 0, 0], [0, 5.8433, 0], [0, 0, 5.0579]] ========================================= Step Time Energy fmax BFGS: 0 13:26:26 -204.656567 89.029934 BFGS: 1 13:26:26 -217.609210 79.975298 BFGS: 2 13:26:26 -227.162107 72.923310 BFGS: 3 13:26:26 -234.542192 66.777323 BFGS: 4 13:26:26 -242.231848 61.003415 BFGS: 5 13:26:26 -248.463829 55.436507 BFGS: 6 13:26:26 -254.149745 50.935386 BFGS: 7 13:26:26 -259.010009 46.570731 BFGS: 8 13:26:26 -263.244345 42.699679 BFGS: 9 13:26:26 -266.946802 39.171057 BFGS: 10 13:26:26 -270.196653 35.958796 BFGS: 11 13:26:26 -273.054385 33.010480 BFGS: 12 13:26:26 -275.574622 30.299219 BFGS: 13 13:26:26 -277.801198 27.830286 BFGS: 14 13:26:26 -279.762178 25.525435 BFGS: 15 13:26:26 -281.500228 23.385920 BFGS: 16 13:26:26 -283.040366 21.404396 BFGS: 17 13:26:26 -284.402619 19.551763 BFGS: 18 13:26:26 -285.607583 17.822626 BFGS: 19 13:26:26 -286.671108 16.207232 BFGS: 20 13:26:26 -287.610023 14.694717 BFGS: 21 13:26:26 -288.435039 13.276866 BFGS: 22 13:26:26 -289.158565 11.945260 BFGS: 23 13:26:26 -289.791369 10.692501 BFGS: 24 13:26:26 -290.342926 9.514487 BFGS: 25 13:26:26 -290.821676 8.400863 BFGS: 26 13:26:26 -291.234909 7.348053 BFGS: 27 13:26:26 -291.589050 6.352146 BFGS: 28 13:26:26 -291.889950 5.409244 BFGS: 29 13:26:26 -292.142864 4.516029 BFGS: 30 13:26:26 -292.353184 3.687203 BFGS: 31 13:26:26 -292.525212 2.896055 BFGS: 32 13:26:26 -292.662666 2.138679 BFGS: 33 13:26:26 -292.769187 1.427062 BFGS: 34 13:26:26 -292.849162 0.769582 BFGS: 35 13:26:26 -292.906248 0.740687 BFGS: 36 13:26:26 -292.945472 1.044759 BFGS: 37 13:26:26 -292.973410 1.279154 BFGS: 38 13:26:26 -292.999641 1.469584 BFGS: 39 13:26:26 -293.035797 1.545394 BFGS: 40 13:26:26 -293.082679 1.496319 BFGS: 41 13:26:26 -293.134786 1.191973 BFGS: 42 13:26:26 -293.179601 0.504864 BFGS: 43 13:26:26 -293.189588 0.336828 BFGS: 44 13:26:26 -293.191574 0.279929 BFGS: 45 13:26:27 -293.193067 0.128555 BFGS: 46 13:26:27 -293.193551 0.056738 BFGS: 47 13:26:27 -293.193709 0.047400 BFGS: 48 13:26:27 -293.193744 0.036202 BFGS: 49 13:26:27 -293.193759 0.023349 BFGS: 50 13:26:27 -293.193767 0.010165 BFGS: 51 13:26:27 -293.193769 0.003403 BFGS: 52 13:26:27 -293.193770 0.002067 BFGS: 53 13:26:27 -293.193770 0.000667 BFGS: 54 13:26:27 -293.193770 0.000300 BFGS: 55 13:26:27 -293.193770 0.000224 BFGS: 56 13:26:27 -293.193770 0.000130 BFGS: 57 13:26:27 -293.193770 0.000035 BFGS: 58 13:26:27 -293.193770 0.000010 BFGS: 59 13:26:27 -293.193770 0.000001 BFGS: 60 13:26:27 -293.193770 0.000000 BFGS: 61 13:26:27 -293.193770 0.000000 BFGS: 62 13:26:27 -293.193770 0.000000 Minimization converged after 62 steps. Maximum force component: 1.1267549723109618e-09 eV/Angstrom Maximum stress component: 1.5884232659545793e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[1.14996277e-33 5.63751758e-01 2.50000000e-01] [5.00000000e-01 9.36248242e-01 7.50000000e-01] [0.00000000e+00 4.36248242e-01 7.50000000e-01] [5.00000000e-01 6.37517580e-02 2.50000000e-01] [7.90071466e-01 1.45984796e-01 9.48002727e-01] [7.09928534e-01 3.54015204e-01 4.48002727e-01] [2.09928534e-01 1.45984796e-01 5.51997273e-01] [2.90071466e-01 3.54015204e-01 5.19972730e-02] [2.09928534e-01 8.54015204e-01 5.19972730e-02] [2.90071466e-01 6.45984796e-01 5.51997273e-01] [7.90071466e-01 8.54015204e-01 4.48002727e-01] [7.09928534e-01 6.45984796e-01 9.48002727e-01]] cellpar = Cell([[5.322927430641113, -3.6860619904349034e-36, 0.0], [2.3458265842074676e-35, 5.854903703125804, 0.0], [0.0, 0.0, 5.1536495502430135]]) forces = [[ 4.51445814e-45 1.12675497e-09 -3.04913449e-30] [-2.09952468e-30 -1.12675497e-09 0.00000000e+00] [-4.51445814e-45 -1.12675497e-09 0.00000000e+00] [ 4.51445814e-45 1.12675497e-09 -2.54094541e-30] [ 9.05654056e-10 7.66234049e-10 -1.98358700e-10] [-9.05654056e-10 -7.66234049e-10 -1.98358700e-10] [-9.05654056e-10 7.66234049e-10 1.98358700e-10] [ 9.05654056e-10 -7.66234049e-10 1.98358700e-10] [-9.05654056e-10 -7.66234049e-10 1.98358700e-10] [ 9.05654056e-10 7.66234049e-10 1.98358700e-10] [ 9.05654056e-10 -7.66234049e-10 -1.98358700e-10] [-9.05654056e-10 7.66234049e-10 -1.98358700e-10]] stress = [-1.58842327e-10 -5.30849738e-11 -1.25493561e-10 0.00000000e+00 0.00000000e+00 3.79090415e-46] energy per atom = -24.432814151491453 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0