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 17:00:29 -55.796244 97.3464 BFGS: 1 17:00:29 -65.525063 13.5824 BFGS: 2 17:00:29 -66.474292 8.8037 BFGS: 3 17:00:29 -67.048170 4.8042 BFGS: 4 17:00:29 -67.302192 1.1551 BFGS: 5 17:00:29 -67.356239 1.2551 BFGS: 6 17:00:29 -67.426027 2.3893 BFGS: 7 17:00:29 -67.538291 4.2349 BFGS: 8 17:00:29 -67.705543 4.4205 BFGS: 9 17:00:29 -67.905752 4.1127 BFGS: 10 17:00:29 -68.132634 3.6843 BFGS: 11 17:00:29 -68.388858 3.1980 BFGS: 12 17:00:29 -68.675112 2.7142 BFGS: 13 17:00:29 -68.994338 2.8948 BFGS: 14 17:00:29 -69.349706 3.1957 BFGS: 15 17:00:29 -69.744595 3.4971 BFGS: 16 17:00:29 -70.183130 3.8162 BFGS: 17 17:00:30 -70.667540 4.1049 BFGS: 18 17:00:30 -71.204624 4.3985 BFGS: 19 17:00:30 -71.798494 4.6954 BFGS: 20 17:00:30 -72.455791 4.9998 BFGS: 21 17:00:30 -73.181179 5.3100 BFGS: 22 17:00:30 -73.957485 5.6491 BFGS: 23 17:00:30 -74.790461 5.9489 BFGS: 24 17:00:30 -75.674349 6.2658 BFGS: 25 17:00:30 -76.615870 6.7846 BFGS: 26 17:00:30 -77.617846 7.3801 BFGS: 27 17:00:30 -78.682782 7.9529 BFGS: 28 17:00:30 -79.811957 8.5278 BFGS: 29 17:00:30 -81.006000 9.1230 BFGS: 30 17:00:30 -82.265994 9.7499 BFGS: 31 17:00:30 -83.593977 10.3723 BFGS: 32 17:00:30 -84.991320 11.0075 BFGS: 33 17:00:30 -86.457766 11.7533 BFGS: 34 17:00:30 -88.001439 12.4310 BFGS: 35 17:00:30 -89.617461 13.0648 BFGS: 36 17:00:30 -91.300344 13.6559 BFGS: 37 17:00:31 -93.051818 14.2722 BFGS: 38 17:00:31 -94.858152 14.7453 BFGS: 39 17:00:31 -96.719257 15.1401 BFGS: 40 17:00:31 -98.615092 15.3894 BFGS: 41 17:00:32 -100.542655 15.5335 BFGS: 42 17:00:32 -102.466022 15.3834 BFGS: 43 17:00:32 -104.387289 14.9982 BFGS: 44 17:00:33 -106.244764 14.2017 BFGS: 45 17:00:34 -108.037387 12.9607 BFGS: 46 17:00:35 -109.663931 11.0505 BFGS: 47 17:00:35 -111.046678 8.5949 BFGS: 48 17:00:35 -112.024266 6.8857 BFGS: 49 17:00:36 -112.542431 4.9201 BFGS: 50 17:00:36 -112.829244 2.7694 BFGS: 51 17:00:36 -112.889716 3.2032 BFGS: 52 17:00:37 -112.901467 0.5716 BFGS: 53 17:00:38 -112.903759 0.0823 BFGS: 54 17:00:39 -112.903828 0.0046 BFGS: 55 17:00:40 -112.903828 0.0002 BFGS: 56 17:00:40 -112.903828 0.0000 BFGS: 57 17:00:41 -112.903828 0.0000 BFGS: 58 17:00:42 -112.903828 0.0000 Minimization converged after 58 steps. Maximum force component: 3.3775006191361437e-10 eV/Angstrom Maximum stress component: 7.477938608454097e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si'] basis = [[1.83212672e-34 5.00000000e-01 5.81701316e-01] [5.00000000e-01 3.08817077e-33 8.17013157e-02] [1.33611399e-33 5.00000000e-01 4.18298684e-01] [5.00000000e-01 4.94107322e-32 9.18298684e-01] [0.00000000e+00 0.00000000e+00 2.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[1.9956719659866589, -4.253869272782958e-35, -2.9803784736537425e-31], [-1.6311419471358515e-35, 1.9956719659866582, 5.871942729520631e-17], [-6.3711334791806965e-31, 2.3580143524640237e-16, 9.071003558400122]]) forces = [[-4.91971123e-32 -8.78023242e-27 -3.37750062e-10] [ 2.37223006e-41 -8.77983884e-27 -3.37750062e-10] [ 2.45985561e-32 8.77974045e-27 3.37750062e-10] [-3.93576898e-31 8.77985114e-27 3.37750062e-10] [-2.61369898e-66 3.19781230e-31 9.40904668e-48] [-3.93576898e-31 -3.93576898e-31 -1.15803651e-47]] stress = [ 6.75864056e-11 6.75864056e-11 7.47793861e-11 -7.50362015e-27 4.35768605e-32 2.09320627e-61] energy per atom = -18.8173046859747 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0