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: SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 ==== 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 16:17:45 -51.468496 1.5597 BFGS: 1 16:17:45 -51.593490 1.4957 BFGS: 2 16:17:45 -51.827629 1.3732 BFGS: 3 16:17:45 -52.022052 1.3211 BFGS: 4 16:17:45 -52.190861 1.2598 BFGS: 5 16:17:45 -52.342357 1.1909 BFGS: 6 16:17:45 -52.480481 1.1160 BFGS: 7 16:17:45 -52.607589 1.0362 BFGS: 8 16:17:45 -52.725395 0.9518 BFGS: 9 16:17:45 -52.834626 0.8631 BFGS: 10 16:17:45 -52.935368 0.7701 BFGS: 11 16:17:45 -53.027276 0.6728 BFGS: 12 16:17:45 -53.109691 0.5822 BFGS: 13 16:17:45 -53.181707 0.5334 BFGS: 14 16:17:45 -53.242202 0.4668 BFGS: 15 16:17:45 -53.289817 0.3807 BFGS: 16 16:17:45 -53.322852 0.2712 BFGS: 17 16:17:45 -53.338829 0.1280 BFGS: 18 16:17:45 -53.341075 0.0843 BFGS: 19 16:17:45 -53.344148 0.0526 BFGS: 20 16:17:45 -53.344830 0.0483 BFGS: 21 16:17:45 -53.345328 0.0548 BFGS: 22 16:17:45 -53.345875 0.0604 BFGS: 23 16:17:45 -53.346404 0.0574 BFGS: 24 16:17:45 -53.346692 0.0487 BFGS: 25 16:17:45 -53.346874 0.0409 BFGS: 26 16:17:45 -53.347124 0.0364 BFGS: 27 16:17:45 -53.347546 0.0413 BFGS: 28 16:17:45 -53.348060 0.0394 BFGS: 29 16:17:45 -53.348452 0.0308 BFGS: 30 16:17:45 -53.348683 0.0292 BFGS: 31 16:17:45 -53.348913 0.0287 BFGS: 32 16:17:45 -53.349300 0.0320 BFGS: 33 16:17:45 -53.349847 0.0414 BFGS: 34 16:17:45 -53.350327 0.0408 BFGS: 35 16:17:45 -53.350536 0.0253 BFGS: 36 16:17:45 -53.350586 0.0106 BFGS: 37 16:17:45 -53.350599 0.0063 BFGS: 38 16:17:45 -53.350604 0.0050 BFGS: 39 16:17:45 -53.350607 0.0058 BFGS: 40 16:17:45 -53.350609 0.0066 BFGS: 41 16:17:45 -53.350615 0.0072 BFGS: 42 16:17:45 -53.350624 0.0071 BFGS: 43 16:17:45 -53.350635 0.0056 BFGS: 44 16:17:45 -53.350646 0.0052 BFGS: 45 16:17:45 -53.350655 0.0048 BFGS: 46 16:17:45 -53.350662 0.0038 BFGS: 47 16:17:45 -53.350667 0.0023 BFGS: 48 16:17:45 -53.350670 0.0012 BFGS: 49 16:17:45 -53.350671 0.0007 BFGS: 50 16:17:45 -53.350671 0.0004 BFGS: 51 16:17:45 -53.350671 0.0004 BFGS: 52 16:17:45 -53.350671 0.0004 BFGS: 53 16:17:45 -53.350671 0.0003 BFGS: 54 16:17:45 -53.350671 0.0003 BFGS: 55 16:17:45 -53.350671 0.0004 BFGS: 56 16:17:45 -53.350671 0.0004 BFGS: 57 16:17:45 -53.350671 0.0003 BFGS: 58 16:17:45 -53.350671 0.0002 BFGS: 59 16:17:45 -53.350671 0.0001 BFGS: 60 16:17:45 -53.350671 0.0000 BFGS: 61 16:17:45 -53.350671 0.0000 BFGS: 62 16:17:45 -53.350671 0.0000 BFGS: 63 16:17:45 -53.350671 0.0000 BFGS: 64 16:17:45 -53.350671 0.0000 BFGS: 65 16:17:45 -53.350671 0.0000 Minimization converged after 65 steps. Maximum force component: 5.9686334208386435e-09 eV/Angstrom Maximum stress component: 9.644228113101698e-11 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 = [[9.45336585e-01 0.00000000e+00 8.71270006e-01] [5.46634152e-02 0.00000000e+00 1.28729994e-01] [4.45336585e-01 5.00000000e-01 8.71270006e-01] [5.54663415e-01 5.00000000e-01 1.28729994e-01] [4.41398545e-01 0.00000000e+00 6.54662838e-01] [5.58601455e-01 1.04492614e-34 3.45337162e-01] [9.41398545e-01 5.00000000e-01 6.54662838e-01] [5.86014549e-02 5.00000000e-01 3.45337162e-01] [7.85939498e-01 2.48169958e-34 5.86436494e-02] [2.14060502e-01 0.00000000e+00 9.41356351e-01] [2.85939498e-01 5.00000000e-01 5.86436494e-02] [7.14060502e-01 5.00000000e-01 9.41356351e-01] [2.75895629e-01 0.00000000e+00 5.79957584e-01] [7.24104371e-01 0.00000000e+00 4.20042416e-01] [7.75895629e-01 5.00000000e-01 5.79957584e-01] [2.24104371e-01 5.00000000e-01 4.20042416e-01]] cellpar = Cell([[13.149920992811802, -3.5627977800607604e-18, 0.07308532386155762], [-9.756340394182281e-19, 3.6862508697559577, 3.266902211224931e-18], [0.7504099003405065, 5.1453545963507725e-18, 6.023854952542656]]) forces = [[ 3.35163559e-09 4.37867513e-27 5.96863342e-09] [-3.35163559e-09 -4.37867513e-27 -5.96863342e-09] [ 3.35163559e-09 4.37867513e-27 5.96863342e-09] [-3.35163559e-09 -4.37867513e-27 -5.96863342e-09] [ 2.90725085e-10 -3.13595037e-27 -3.43910456e-09] [-2.90725085e-10 3.13595037e-27 3.43910456e-09] [ 2.90725085e-10 -3.13595037e-27 -3.43910456e-09] [-2.90725085e-10 3.13595037e-27 3.43910456e-09] [-5.79057729e-10 -4.75435252e-27 -5.53059751e-09] [ 5.79057729e-10 4.75435252e-27 5.53059751e-09] [-5.79057729e-10 -4.75435252e-27 -5.53059751e-09] [ 5.79057729e-10 4.75435252e-27 5.53059751e-09] [-1.49659808e-10 -3.69000241e-27 -4.19939799e-09] [ 1.49659808e-10 3.69000241e-27 4.19939799e-09] [-1.49659808e-10 -3.69000241e-27 -4.19939799e-09] [ 1.49659808e-10 3.69000241e-27 4.19939799e-09]] stress = [ 2.89822043e-11 -5.54517879e-11 -9.64422811e-11 1.16649275e-29 4.61377631e-11 9.04947312e-30] energy per atom = -3.334416929657397 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0