element(s): ['Si'] 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: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 15:26:56 -70.920820 0.833671 BFGS: 1 15:26:56 -71.006475 0.618516 BFGS: 2 15:26:56 -71.131424 0.385048 BFGS: 3 15:26:56 -71.149009 0.334373 BFGS: 4 15:26:56 -71.168004 0.177960 BFGS: 5 15:26:56 -71.170134 0.163534 BFGS: 6 15:26:56 -71.171491 0.143886 BFGS: 7 15:26:56 -71.172925 0.122768 BFGS: 8 15:26:56 -71.174853 0.096222 BFGS: 9 15:26:56 -71.176199 0.080890 BFGS: 10 15:26:56 -71.177064 0.075266 BFGS: 11 15:26:56 -71.177822 0.072098 BFGS: 12 15:26:56 -71.178794 0.069754 BFGS: 13 15:26:56 -71.179865 0.082071 BFGS: 14 15:26:56 -71.180806 0.085444 BFGS: 15 15:26:56 -71.181543 0.078893 BFGS: 16 15:26:56 -71.182282 0.078134 BFGS: 17 15:26:56 -71.183300 0.076965 BFGS: 18 15:26:56 -71.184848 0.092296 BFGS: 19 15:26:56 -71.186967 0.117354 BFGS: 20 15:26:56 -71.189015 0.099088 BFGS: 21 15:26:56 -71.190085 0.045527 BFGS: 22 15:26:56 -71.190385 0.031592 BFGS: 23 15:26:56 -71.190489 0.028331 BFGS: 24 15:26:56 -71.190576 0.027522 BFGS: 25 15:26:56 -71.190704 0.028321 BFGS: 26 15:26:56 -71.190881 0.029641 BFGS: 27 15:26:56 -71.191092 0.029036 BFGS: 28 15:26:56 -71.191278 0.025293 BFGS: 29 15:26:56 -71.191393 0.024143 BFGS: 30 15:26:56 -71.191457 0.023147 BFGS: 31 15:26:56 -71.191507 0.022681 BFGS: 32 15:26:56 -71.191567 0.022398 BFGS: 33 15:26:56 -71.191662 0.021719 BFGS: 34 15:26:56 -71.191814 0.027368 BFGS: 35 15:26:56 -71.192011 0.029123 BFGS: 36 15:26:56 -71.192177 0.021998 BFGS: 37 15:26:56 -71.192256 0.010163 BFGS: 38 15:26:56 -71.192277 0.004573 BFGS: 39 15:26:56 -71.192280 0.003148 BFGS: 40 15:26:56 -71.192281 0.003008 BFGS: 41 15:26:56 -71.192282 0.002947 BFGS: 42 15:26:56 -71.192283 0.002875 BFGS: 43 15:26:56 -71.192285 0.003234 BFGS: 44 15:26:56 -71.192289 0.005022 BFGS: 45 15:26:56 -71.192296 0.005912 BFGS: 46 15:26:56 -71.192302 0.004493 BFGS: 47 15:26:56 -71.192305 0.001775 BFGS: 48 15:26:56 -71.192306 0.000855 BFGS: 49 15:26:56 -71.192306 0.000308 BFGS: 50 15:26:56 -71.192306 0.000088 BFGS: 51 15:26:56 -71.192306 0.000013 BFGS: 52 15:26:56 -71.192306 0.000002 BFGS: 53 15:26:56 -71.192306 0.000000 BFGS: 54 15:26:56 -71.192306 0.000000 BFGS: 55 15:26:56 -71.192306 0.000000 Minimization converged after 55 steps. Maximum force component: 4.671962974912448e-09 eV/Angstrom Maximum stress component: 1.0002785021232911e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.50211882e-01 7.93019966e-34 8.64655190e-01] [4.97881175e-02 4.95637479e-35 1.35344810e-01] [4.50211882e-01 5.00000000e-01 8.64655190e-01] [5.49788118e-01 5.00000000e-01 1.35344810e-01] [4.45213047e-01 4.95637479e-35 6.53406001e-01] [5.54786953e-01 4.95637479e-35 3.46593999e-01] [9.45213047e-01 5.00000000e-01 6.53406001e-01] [5.47869531e-02 5.00000000e-01 3.46593999e-01] [7.88834878e-01 2.10645928e-34 5.94521751e-02] [2.11165122e-01 0.00000000e+00 9.40547825e-01] [2.88834878e-01 5.00000000e-01 5.94521751e-02] [7.11165122e-01 5.00000000e-01 9.40547825e-01] [2.75428916e-01 4.46073731e-34 5.79539153e-01] [7.24571084e-01 7.43456218e-35 4.20460847e-01] [7.75428916e-01 5.00000000e-01 5.79539153e-01] [2.24571084e-01 5.00000000e-01 4.20460847e-01]] cellpar = Cell([[13.616878469253052, 1.6417446457584037e-18, -0.01988326580585382], [4.362259151584999e-19, 3.8857633407683143, 1.2535016533040644e-18], [0.7331148287896286, 2.1506754897773284e-18, 6.381537599464575]]) forces = [[-6.66442668e-10 3.12676418e-28 1.21736083e-09] [ 6.66442668e-10 -3.12676418e-28 -1.21736083e-09] [-6.66442668e-10 3.12676418e-28 1.21736083e-09] [ 6.66442668e-10 -3.12676418e-28 -1.21736083e-09] [ 1.26635014e-09 -6.19928642e-28 -2.39300980e-09] [-1.26635014e-09 6.19928642e-28 2.39300980e-09] [ 1.26635014e-09 -6.19928642e-28 -2.39300980e-09] [-1.26635014e-09 6.19928642e-28 2.39300980e-09] [ 3.89661042e-09 1.55995940e-27 3.36825827e-09] [-3.89661042e-09 -1.56000730e-27 -3.36825827e-09] [ 3.89661042e-09 1.56000730e-27 3.36825827e-09] [-3.89661042e-09 -1.55995940e-27 -3.36825827e-09] [ 5.36844399e-10 1.57453808e-27 4.67196297e-09] [-5.36844399e-10 -1.57453808e-27 -4.67196297e-09] [ 5.36844399e-10 1.57453808e-27 4.67196297e-09] [-5.36844399e-10 -1.57453808e-27 -4.67196297e-09]] stress = [ 4.60994296e-11 -1.00027850e-10 8.20343452e-11 5.78545459e-30 -5.19806128e-11 -6.02332912e-30] energy per atom = -4.4495191190605405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0