element(s): ['C', 'Si'] AFLOW prototype label: A2B_tP6_131_i_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1802', '2.1648324', '0.59917023'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0.5 0.59917023] [0. 0. 0.25 ]] spacegroup = 131 cell = [[3.1802, 0, 0], [0, 3.1802, 0], [0, 0, 6.8846]] ========================================= Step Time Energy fmax BFGS: 0 17:27:01 -55.796244 97.346390 BFGS: 1 17:27:01 -65.525063 13.582388 BFGS: 2 17:27:01 -66.474292 8.803729 BFGS: 3 17:27:01 -67.048170 4.804224 BFGS: 4 17:27:01 -67.302192 1.155073 BFGS: 5 17:27:01 -67.356239 1.255059 BFGS: 6 17:27:01 -67.426027 2.389295 BFGS: 7 17:27:01 -67.538291 4.234934 BFGS: 8 17:27:01 -67.705543 4.420487 BFGS: 9 17:27:01 -67.905752 4.112732 BFGS: 10 17:27:01 -68.132634 3.684270 BFGS: 11 17:27:01 -68.388858 3.197972 BFGS: 12 17:27:01 -68.675112 2.714223 BFGS: 13 17:27:02 -68.994338 2.894789 BFGS: 14 17:27:02 -69.349706 3.195717 BFGS: 15 17:27:02 -69.744595 3.497113 BFGS: 16 17:27:02 -70.183130 3.816176 BFGS: 17 17:27:02 -70.667540 4.104874 BFGS: 18 17:27:03 -71.204624 4.398519 BFGS: 19 17:27:03 -71.798494 4.695377 BFGS: 20 17:27:03 -72.455791 4.999765 BFGS: 21 17:27:03 -73.181179 5.309985 BFGS: 22 17:27:03 -73.957485 5.649133 BFGS: 23 17:27:03 -74.790461 5.948915 BFGS: 24 17:27:03 -75.674349 6.265842 BFGS: 25 17:27:04 -76.615870 6.784561 BFGS: 26 17:27:04 -77.617846 7.380086 BFGS: 27 17:27:04 -78.682782 7.952909 BFGS: 28 17:27:04 -79.811957 8.527818 BFGS: 29 17:27:05 -81.006000 9.123016 BFGS: 30 17:27:05 -82.265994 9.749915 BFGS: 31 17:27:05 -83.593977 10.372303 BFGS: 32 17:27:05 -84.991320 11.007464 BFGS: 33 17:27:05 -86.457766 11.753340 BFGS: 34 17:27:05 -88.001439 12.431028 BFGS: 35 17:27:05 -89.617461 13.064797 BFGS: 36 17:27:05 -91.300344 13.655895 BFGS: 37 17:27:05 -93.051818 14.272232 BFGS: 38 17:27:05 -94.858152 14.745295 BFGS: 39 17:27:05 -96.719257 15.140088 BFGS: 40 17:27:05 -98.615092 15.389361 BFGS: 41 17:27:05 -100.542655 15.533465 BFGS: 42 17:27:05 -102.466022 15.383435 BFGS: 43 17:27:05 -104.387289 14.998240 BFGS: 44 17:27:05 -106.244764 14.201698 BFGS: 45 17:27:05 -108.037387 12.960737 BFGS: 46 17:27:05 -109.663931 11.050510 BFGS: 47 17:27:05 -111.046678 8.594900 BFGS: 48 17:27:05 -112.024266 6.885726 BFGS: 49 17:27:05 -112.542431 4.920137 BFGS: 50 17:27:05 -112.829244 2.769417 BFGS: 51 17:27:05 -112.889716 3.203173 BFGS: 52 17:27:05 -112.901467 0.571584 BFGS: 53 17:27:05 -112.903759 0.082303 BFGS: 54 17:27:05 -112.903828 0.004641 BFGS: 55 17:27:05 -112.903828 0.000231 BFGS: 56 17:27:05 -112.903828 0.000003 BFGS: 57 17:27:05 -112.903828 0.000000 BFGS: 58 17:27:06 -112.903828 0.000000 Minimization converged after 58 steps. Maximum force component: 3.3721057153199285e-10 eV/Angstrom Maximum stress component: 7.473954527413407e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si'] basis = [[1.56928520e-33 5.00000000e-01 5.81701316e-01] [5.00000000e-01 1.54408538e-33 8.17013157e-02] [2.80388317e-33 5.00000000e-01 4.18298684e-01] [5.00000000e-01 2.47053661e-32 9.18298684e-01] [0.00000000e+00 0.00000000e+00 2.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[1.995671965986662, 2.171756446609614e-35, 6.046666693115395e-32], [-1.0884103909160499e-35, 1.9956719659866557, 1.0590331336163237e-16], [-1.2001996610549995e-31, 2.4229500266312547e-16, 9.071003558400118]]) forces = [[ 3.68978342e-32 -9.00721026e-27 -3.37210572e-10] [ 4.46168950e-42 -9.00718566e-27 -3.37210572e-10] [-2.45985562e-32 9.00721026e-27 3.37210572e-10] [ 3.93576898e-31 9.00718566e-27 3.37210572e-10] [ 1.18073070e-30 -7.87153797e-31 2.68341003e-30] [ 3.93576898e-31 4.28303439e-66 1.19249474e-62]] stress = [ 6.76003123e-11 6.76003123e-11 7.47395453e-11 -4.68064818e-26 -2.17884303e-32 1.58331837e-47] energy per atom = -18.817304685974708 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0