element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:14:35 -63.719302 27.4506 BFGS: 1 16:14:35 -75.919930 18.6808 BFGS: 2 16:14:35 -79.105976 15.8511 BFGS: 3 16:14:35 -81.873718 13.6740 BFGS: 4 16:14:35 -83.261777 11.7213 BFGS: 5 16:14:35 -84.246036 10.0978 BFGS: 6 16:14:35 -85.048253 8.5883 BFGS: 7 16:14:35 -85.768669 7.1019 BFGS: 8 16:14:35 -86.408201 5.6846 BFGS: 9 16:14:35 -86.965277 4.3220 BFGS: 10 16:14:35 -87.412860 3.0803 BFGS: 11 16:14:35 -87.742563 2.4837 BFGS: 12 16:14:35 -88.011415 2.0443 BFGS: 13 16:14:35 -88.245043 1.7571 BFGS: 14 16:14:35 -88.448800 1.5517 BFGS: 15 16:14:35 -88.632052 1.3901 BFGS: 16 16:14:35 -88.800877 1.2515 BFGS: 17 16:14:35 -88.958151 1.1288 BFGS: 18 16:14:35 -89.105212 1.0275 BFGS: 19 16:14:35 -89.242623 0.9698 BFGS: 20 16:14:35 -89.370532 0.9132 BFGS: 21 16:14:35 -89.488873 0.9144 BFGS: 22 16:14:35 -89.597488 0.9361 BFGS: 23 16:14:35 -89.696187 0.9387 BFGS: 24 16:14:35 -89.784794 0.9234 BFGS: 25 16:14:35 -89.863179 0.8908 BFGS: 26 16:14:35 -89.931289 0.8394 BFGS: 27 16:14:35 -89.989231 0.7669 BFGS: 28 16:14:35 -90.037432 0.6741 BFGS: 29 16:14:35 -90.075871 0.5621 BFGS: 30 16:14:35 -90.104387 0.4351 BFGS: 31 16:14:35 -90.124736 0.3390 BFGS: 32 16:14:35 -90.139034 0.2913 BFGS: 33 16:14:35 -90.150110 0.2454 BFGS: 34 16:14:35 -90.159088 0.2336 BFGS: 35 16:14:35 -90.169663 0.2850 BFGS: 36 16:14:35 -90.176655 0.2875 BFGS: 37 16:14:35 -90.183981 0.2208 BFGS: 38 16:14:35 -90.194458 0.2474 BFGS: 39 16:14:35 -90.207941 0.2538 BFGS: 40 16:14:35 -90.221596 0.2458 BFGS: 41 16:14:35 -90.232988 0.2465 BFGS: 42 16:14:35 -90.241725 0.2850 BFGS: 43 16:14:35 -90.248866 0.1927 BFGS: 44 16:14:35 -90.252099 0.2234 BFGS: 45 16:14:35 -90.252818 0.1798 BFGS: 46 16:14:35 -90.253730 0.0672 BFGS: 47 16:14:35 -90.254409 0.0684 BFGS: 48 16:14:35 -90.254515 0.0538 BFGS: 49 16:14:35 -90.254686 0.0536 BFGS: 50 16:14:35 -90.254961 0.0650 BFGS: 51 16:14:35 -90.255551 0.0977 BFGS: 52 16:14:35 -90.256350 0.1319 BFGS: 53 16:14:35 -90.257036 0.1178 BFGS: 54 16:14:35 -90.257347 0.0742 BFGS: 55 16:14:35 -90.257475 0.0438 BFGS: 56 16:14:35 -90.257592 0.0342 BFGS: 57 16:14:35 -90.257734 0.0334 BFGS: 58 16:14:35 -90.257851 0.0311 BFGS: 59 16:14:35 -90.257922 0.0297 BFGS: 60 16:14:35 -90.257965 0.0354 BFGS: 61 16:14:35 -90.258003 0.0351 BFGS: 62 16:14:35 -90.258046 0.0308 BFGS: 63 16:14:35 -90.258101 0.0270 BFGS: 64 16:14:35 -90.258175 0.0279 BFGS: 65 16:14:35 -90.258255 0.0268 BFGS: 66 16:14:35 -90.258308 0.0165 BFGS: 67 16:14:35 -90.258326 0.0101 BFGS: 68 16:14:35 -90.258331 0.0099 BFGS: 69 16:14:35 -90.258334 0.0077 BFGS: 70 16:14:35 -90.258336 0.0043 BFGS: 71 16:14:35 -90.258337 0.0043 BFGS: 72 16:14:35 -90.258338 0.0042 BFGS: 73 16:14:35 -90.258339 0.0041 BFGS: 74 16:14:35 -90.258340 0.0040 BFGS: 75 16:14:35 -90.258344 0.0042 BFGS: 76 16:14:35 -90.258350 0.0054 BFGS: 77 16:14:35 -90.258359 0.0061 BFGS: 78 16:14:35 -90.258367 0.0041 BFGS: 79 16:14:35 -90.258370 0.0020 BFGS: 80 16:14:35 -90.258370 0.0007 BFGS: 81 16:14:35 -90.258370 0.0002 BFGS: 82 16:14:35 -90.258370 0.0000 BFGS: 83 16:14:35 -90.258370 0.0000 BFGS: 84 16:14:35 -90.258370 0.0000 BFGS: 85 16:14:35 -90.258370 0.0000 BFGS: 86 16:14:35 -90.258370 0.0000 BFGS: 87 16:14:35 -90.258370 0.0000 BFGS: 88 16:14:35 -90.258370 0.0000 Minimization converged after 88 steps. Maximum force component: 1.7035476717138547e-09 eV/Angstrom Maximum stress component: 8.310993604799129e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.59812609e-02 0.00000000e+00 1.27528315e-01] [9.44018739e-01 2.22041613e-33 8.72471685e-01] [5.55981261e-01 5.00000000e-01 1.27528315e-01] [4.44018739e-01 5.00000000e-01 8.72471685e-01] [5.56922652e-01 2.49796815e-33 3.48585215e-01] [4.43077348e-01 0.00000000e+00 6.51414785e-01] [5.69226525e-02 5.00000000e-01 3.48585215e-01] [9.43077348e-01 5.00000000e-01 6.51414785e-01] [2.13571736e-01 0.00000000e+00 9.48304204e-01] [7.86428264e-01 1.04082006e-34 5.16957963e-02] [7.13571736e-01 5.00000000e-01 9.48304204e-01] [2.86428264e-01 5.00000000e-01 5.16957963e-02] [7.26311243e-01 4.44083227e-33 4.15995491e-01] [2.73688757e-01 5.55104033e-33 5.84004509e-01] [2.26311243e-01 5.00000000e-01 4.15995491e-01] [7.73688757e-01 5.00000000e-01 5.84004509e-01]] cellpar = Cell([[9.833020918109781, 4.252377744839669e-18, -0.10829012096394265], [9.894917975743575e-19, 2.7755949562397415, -9.836628580978354e-18], [0.4944318002949993, -1.6557687281890367e-17, 4.425526583210088]]) forces = [[-1.67243351e-11 -7.60756071e-28 1.99262352e-10] [ 1.67243351e-11 7.60756071e-28 -1.99262352e-10] [-1.67243351e-11 -7.60756071e-28 1.99262352e-10] [ 1.67243351e-11 7.60756071e-28 -1.99262352e-10] [ 1.18215557e-09 2.73135410e-27 -5.99566705e-10] [-1.18215557e-09 -2.73135410e-27 5.99566705e-10] [ 1.18215557e-09 2.73135410e-27 -5.99566705e-10] [-1.18215557e-09 -2.73135410e-27 5.99566705e-10] [ 2.93558560e-10 6.56329845e-27 -1.70354767e-09] [-2.93558560e-10 -6.56302476e-27 1.70354767e-09] [ 2.93558560e-10 6.56316160e-27 -1.70354767e-09] [-2.93558560e-10 -6.56275106e-27 1.70354767e-09] [-7.19240017e-10 1.46850916e-27 -4.62229972e-10] [ 7.19240017e-10 -1.46850916e-27 4.62229972e-10] [-7.19240017e-10 1.46850916e-27 -4.62229972e-10] [ 7.19240017e-10 -1.46850916e-27 4.62229972e-10]] stress = [ 5.20689078e-11 -2.18134301e-11 -8.31099360e-11 4.96464358e-30 -1.38047591e-11 -1.91794154e-29] energy per atom = -5.641148121963091 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0