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 16:19:23 -70.920820 0.8337 BFGS: 1 16:19:23 -71.006475 0.6185 BFGS: 2 16:19:23 -71.131424 0.3850 BFGS: 3 16:19:23 -71.149009 0.3344 BFGS: 4 16:19:23 -71.168004 0.1780 BFGS: 5 16:19:23 -71.170134 0.1635 BFGS: 6 16:19:23 -71.171491 0.1439 BFGS: 7 16:19:23 -71.172925 0.1228 BFGS: 8 16:19:23 -71.174853 0.0962 BFGS: 9 16:19:23 -71.176199 0.0809 BFGS: 10 16:19:23 -71.177064 0.0753 BFGS: 11 16:19:23 -71.177822 0.0721 BFGS: 12 16:19:23 -71.178794 0.0698 BFGS: 13 16:19:23 -71.179865 0.0821 BFGS: 14 16:19:23 -71.180806 0.0854 BFGS: 15 16:19:23 -71.181543 0.0789 BFGS: 16 16:19:23 -71.182282 0.0781 BFGS: 17 16:19:23 -71.183300 0.0770 BFGS: 18 16:19:23 -71.184848 0.0923 BFGS: 19 16:19:23 -71.186967 0.1174 BFGS: 20 16:19:23 -71.189015 0.0991 BFGS: 21 16:19:23 -71.190085 0.0455 BFGS: 22 16:19:23 -71.190385 0.0316 BFGS: 23 16:19:23 -71.190489 0.0283 BFGS: 24 16:19:23 -71.190576 0.0275 BFGS: 25 16:19:23 -71.190704 0.0283 BFGS: 26 16:19:23 -71.190881 0.0296 BFGS: 27 16:19:23 -71.191092 0.0290 BFGS: 28 16:19:23 -71.191278 0.0253 BFGS: 29 16:19:23 -71.191393 0.0241 BFGS: 30 16:19:23 -71.191457 0.0231 BFGS: 31 16:19:23 -71.191507 0.0227 BFGS: 32 16:19:23 -71.191567 0.0224 BFGS: 33 16:19:23 -71.191662 0.0217 BFGS: 34 16:19:23 -71.191814 0.0274 BFGS: 35 16:19:23 -71.192011 0.0291 BFGS: 36 16:19:23 -71.192177 0.0220 BFGS: 37 16:19:23 -71.192256 0.0102 BFGS: 38 16:19:23 -71.192277 0.0046 BFGS: 39 16:19:23 -71.192280 0.0031 BFGS: 40 16:19:23 -71.192281 0.0030 BFGS: 41 16:19:23 -71.192282 0.0029 BFGS: 42 16:19:23 -71.192283 0.0029 BFGS: 43 16:19:23 -71.192285 0.0032 BFGS: 44 16:19:23 -71.192289 0.0050 BFGS: 45 16:19:23 -71.192296 0.0059 BFGS: 46 16:19:23 -71.192302 0.0045 BFGS: 47 16:19:23 -71.192305 0.0018 BFGS: 48 16:19:23 -71.192306 0.0009 BFGS: 49 16:19:23 -71.192306 0.0003 BFGS: 50 16:19:23 -71.192306 0.0001 BFGS: 51 16:19:23 -71.192306 0.0000 BFGS: 52 16:19:23 -71.192306 0.0000 BFGS: 53 16:19:23 -71.192306 0.0000 BFGS: 54 16:19:23 -71.192306 0.0000 BFGS: 55 16:19:23 -71.192306 0.0000 Minimization converged after 55 steps. Maximum force component: 4.671958407653265e-09 eV/Angstrom Maximum stress component: 1.0002824028694551e-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 5.94764974e-34 8.64655190e-01] [4.97881175e-02 9.91274957e-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 9.91274957e-35 6.53406001e-01] [5.54786953e-01 2.47818739e-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 0.00000000e+00 5.94521751e-02] [2.11165122e-01 5.94764974e-34 9.40547825e-01] [2.88834878e-01 5.00000000e-01 5.94521751e-02] [7.11165122e-01 5.00000000e-01 9.40547825e-01] [2.75428916e-01 1.98254991e-34 5.79539153e-01] [7.24571084e-01 0.00000000e+00 4.20460847e-01] [7.75428916e-01 5.00000000e-01 5.79539153e-01] [2.24571084e-01 5.00000000e-01 4.20460847e-01]] cellpar = Cell([[13.616878469253042, 1.2464152481824175e-18, -0.019883265805879662], [3.402306139586924e-19, 3.885763340768314, 8.740885913064868e-19], [0.7331148287896412, 1.5041631832259385e-18, 6.381537599464573]]) forces = [[-6.66503443e-10 2.12759652e-28 1.21732215e-09] [ 6.66503443e-10 -2.12855443e-28 -1.21732215e-09] [-6.66503443e-10 2.12759652e-28 1.21732215e-09] [ 6.66503443e-10 -2.12663860e-28 -1.21732215e-09] [ 1.26634165e-09 -4.22461418e-28 -2.39301219e-09] [-1.26634165e-09 4.22461418e-28 2.39301219e-09] [ 1.26634165e-09 -4.22422503e-28 -2.39301219e-09] [-1.26634165e-09 4.22461418e-28 2.39301219e-09] [ 3.89662967e-09 1.11632808e-27 3.36825875e-09] [-3.89662967e-09 -1.11632808e-27 -3.36825875e-09] [ 3.89662967e-09 1.11632808e-27 3.36825875e-09] [-3.89662967e-09 -1.11632808e-27 -3.36825875e-09] [ 5.36837890e-10 1.10121713e-27 4.67195841e-09] [-5.36837890e-10 -1.10121713e-27 -4.67195841e-09] [ 5.36837890e-10 1.10121713e-27 4.67195841e-09] [-5.36837890e-10 -1.10121713e-27 -4.67195841e-09]] stress = [ 4.60990963e-11 -1.00028240e-10 8.20337225e-11 4.51235907e-30 -5.19811067e-11 -4.69781634e-30] energy per atom = -4.449519119060543 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0