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 13:35:23 -204.656567 89.0299 BFGS: 1 13:35:23 -217.609210 79.9753 BFGS: 2 13:35:23 -227.162107 72.9233 BFGS: 3 13:35:23 -234.542192 66.7773 BFGS: 4 13:35:23 -242.231848 61.0034 BFGS: 5 13:35:24 -248.463829 55.4365 BFGS: 6 13:35:24 -254.149745 50.9354 BFGS: 7 13:35:24 -259.010009 46.5707 BFGS: 8 13:35:24 -263.244345 42.6997 BFGS: 9 13:35:24 -266.946802 39.1711 BFGS: 10 13:35:24 -270.196653 35.9588 BFGS: 11 13:35:24 -273.054385 33.0105 BFGS: 12 13:35:24 -275.574622 30.2992 BFGS: 13 13:35:24 -277.801198 27.8303 BFGS: 14 13:35:24 -279.762178 25.5254 BFGS: 15 13:35:24 -281.500228 23.3859 BFGS: 16 13:35:24 -283.040366 21.4044 BFGS: 17 13:35:24 -284.402619 19.5518 BFGS: 18 13:35:24 -285.607583 17.8226 BFGS: 19 13:35:24 -286.671108 16.2072 BFGS: 20 13:35:24 -287.610023 14.6947 BFGS: 21 13:35:24 -288.435039 13.2769 BFGS: 22 13:35:24 -289.158565 11.9453 BFGS: 23 13:35:24 -289.791369 10.6925 BFGS: 24 13:35:24 -290.342926 9.5145 BFGS: 25 13:35:24 -290.821676 8.4009 BFGS: 26 13:35:24 -291.234909 7.3481 BFGS: 27 13:35:24 -291.589050 6.3521 BFGS: 28 13:35:24 -291.889950 5.4092 BFGS: 29 13:35:24 -292.142864 4.5160 BFGS: 30 13:35:24 -292.353184 3.6872 BFGS: 31 13:35:24 -292.525212 2.8961 BFGS: 32 13:35:24 -292.662666 2.1387 BFGS: 33 13:35:24 -292.769187 1.4271 BFGS: 34 13:35:24 -292.849162 0.7696 BFGS: 35 13:35:24 -292.906248 0.7407 BFGS: 36 13:35:24 -292.945472 1.0448 BFGS: 37 13:35:24 -292.973410 1.2792 BFGS: 38 13:35:24 -292.999641 1.4696 BFGS: 39 13:35:24 -293.035797 1.5454 BFGS: 40 13:35:25 -293.082679 1.4963 BFGS: 41 13:35:25 -293.134786 1.1920 BFGS: 42 13:35:25 -293.179601 0.5049 BFGS: 43 13:35:25 -293.189588 0.3368 BFGS: 44 13:35:25 -293.191574 0.2799 BFGS: 45 13:35:25 -293.193067 0.1286 BFGS: 46 13:35:25 -293.193551 0.0567 BFGS: 47 13:35:25 -293.193709 0.0474 BFGS: 48 13:35:25 -293.193744 0.0362 BFGS: 49 13:35:25 -293.193759 0.0233 BFGS: 50 13:35:25 -293.193767 0.0102 BFGS: 51 13:35:25 -293.193769 0.0034 BFGS: 52 13:35:25 -293.193770 0.0021 BFGS: 53 13:35:25 -293.193770 0.0007 BFGS: 54 13:35:25 -293.193770 0.0003 BFGS: 55 13:35:25 -293.193770 0.0002 BFGS: 56 13:35:25 -293.193770 0.0001 BFGS: 57 13:35:25 -293.193770 0.0000 BFGS: 58 13:35:25 -293.193770 0.0000 BFGS: 59 13:35:25 -293.193770 0.0000 BFGS: 60 13:35:25 -293.193770 0.0000 BFGS: 61 13:35:25 -293.193770 0.0000 BFGS: 62 13:35:25 -293.193770 0.0000 Minimization converged after 62 steps. Maximum force component: 1.1268557077574216e-09 eV/Angstrom Maximum stress component: 1.5883564651080352e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[1.51011546e-32 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([[5.322927430641116, -4.5395864628853085e-35, 0.0], [5.680455143442753e-35, 5.854903703125803, 0.0], [0.0, 0.0, 5.153649550243013]]) forces = [[ 1.09328071e-44 1.12685571e-09 -5.08189081e-31] [ 1.04976234e-30 -1.12685571e-09 0.00000000e+00] [-2.09952468e-30 -1.12685571e-09 0.00000000e+00] [ 1.09328071e-44 1.12685571e-09 4.76427264e-31] [ 9.05756950e-10 7.66263835e-10 -1.98377836e-10] [-9.05756950e-10 -7.66263835e-10 -1.98377836e-10] [-9.05756950e-10 7.66263835e-10 1.98377836e-10] [ 9.05756950e-10 -7.66263835e-10 1.98377836e-10] [-9.05756950e-10 -7.66263835e-10 1.98377836e-10] [ 9.05756950e-10 7.66263835e-10 1.98377836e-10] [ 9.05756950e-10 -7.66263835e-10 -1.98377836e-10] [-9.05756950e-10 7.66263835e-10 -1.98377836e-10]] stress = [-1.58835647e-10 -5.30784928e-11 -1.25493320e-10 0.00000000e+00 0.00000000e+00 3.95503342e-34] energy per atom = -24.432814151491467 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0