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_LeeHwang_2012LDA_Si__MO_517338295712_001 ==== 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 16:26:35 -45.967362 0.404476 BFGS: 1 16:26:35 -45.982550 0.315847 BFGS: 2 16:26:35 -46.007194 0.184190 BFGS: 3 16:26:36 -46.010690 0.174783 BFGS: 4 16:26:36 -46.022890 0.149325 BFGS: 5 16:26:36 -46.025928 0.129345 BFGS: 6 16:26:36 -46.029112 0.110746 BFGS: 7 16:26:36 -46.032316 0.105268 BFGS: 8 16:26:36 -46.035988 0.116622 BFGS: 9 16:26:36 -46.038018 0.078115 BFGS: 10 16:26:36 -46.038927 0.046928 BFGS: 11 16:26:37 -46.039472 0.050150 BFGS: 12 16:26:37 -46.039957 0.039408 BFGS: 13 16:26:37 -46.040267 0.027325 BFGS: 14 16:26:37 -46.040452 0.026398 BFGS: 15 16:26:37 -46.040595 0.022302 BFGS: 16 16:26:37 -46.040705 0.014732 BFGS: 17 16:26:38 -46.040750 0.008538 BFGS: 18 16:26:38 -46.040761 0.006079 BFGS: 19 16:26:38 -46.040764 0.005838 BFGS: 20 16:26:38 -46.040766 0.005646 BFGS: 21 16:26:38 -46.040769 0.005454 BFGS: 22 16:26:38 -46.040773 0.005194 BFGS: 23 16:26:39 -46.040780 0.005832 BFGS: 24 16:26:39 -46.040789 0.006426 BFGS: 25 16:26:39 -46.040800 0.005983 BFGS: 26 16:26:39 -46.040807 0.004096 BFGS: 27 16:26:39 -46.040811 0.004342 BFGS: 28 16:26:39 -46.040815 0.003430 BFGS: 29 16:26:39 -46.040818 0.002631 BFGS: 30 16:26:39 -46.040819 0.001660 BFGS: 31 16:26:39 -46.040820 0.000677 BFGS: 32 16:26:39 -46.040820 0.000460 BFGS: 33 16:26:40 -46.040820 0.000437 BFGS: 34 16:26:40 -46.040820 0.000396 BFGS: 35 16:26:40 -46.040820 0.000354 BFGS: 36 16:26:40 -46.040820 0.000323 BFGS: 37 16:26:40 -46.040820 0.000461 BFGS: 38 16:26:40 -46.040820 0.000504 BFGS: 39 16:26:40 -46.040820 0.000338 BFGS: 40 16:26:40 -46.040820 0.000103 BFGS: 41 16:26:40 -46.040820 0.000045 BFGS: 42 16:26:40 -46.040820 0.000047 BFGS: 43 16:26:40 -46.040820 0.000046 BFGS: 44 16:26:40 -46.040820 0.000044 BFGS: 45 16:26:41 -46.040820 0.000038 BFGS: 46 16:26:41 -46.040820 0.000060 BFGS: 47 16:26:41 -46.040820 0.000067 BFGS: 48 16:26:41 -46.040820 0.000046 BFGS: 49 16:26:41 -46.040820 0.000017 BFGS: 50 16:26:41 -46.040820 0.000003 BFGS: 51 16:26:41 -46.040820 0.000001 BFGS: 52 16:26:41 -46.040820 0.000000 BFGS: 53 16:26:41 -46.040820 0.000000 BFGS: 54 16:26:42 -46.040820 0.000000 Minimization converged after 54 steps. Maximum force component: 1.0949828015121579e-09 eV/Angstrom Maximum stress component: 6.877229987280804e-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 = [[9.44582519e-01 0.00000000e+00 8.72856601e-01] [5.54174811e-02 1.25559035e-35 1.27143399e-01] [4.44582519e-01 5.00000000e-01 8.72856601e-01] [5.55417481e-01 5.00000000e-01 1.27143399e-01] [4.41487453e-01 0.00000000e+00 6.54002866e-01] [5.58512547e-01 3.51565298e-34 3.45997134e-01] [9.41487453e-01 5.00000000e-01 6.54002866e-01] [5.85125473e-02 5.00000000e-01 3.45997134e-01] [7.86076693e-01 1.82060601e-34 5.83461061e-02] [2.13923307e-01 0.00000000e+00 9.41653894e-01] [2.86076693e-01 5.00000000e-01 5.83461061e-02] [7.13923307e-01 5.00000000e-01 9.41653894e-01] [2.75210133e-01 0.00000000e+00 5.80721777e-01] [7.24789867e-01 0.00000000e+00 4.19278223e-01] [7.75210133e-01 5.00000000e-01 5.80721777e-01] [2.24789867e-01 5.00000000e-01 4.19278223e-01]] cellpar = Cell([[13.796212774546323, 2.8217728487809076e-18, 0.016194016484905625], [7.831049741138913e-19, 3.8347099927007333, -1.5707279505625002e-18], [0.7597083306250559, -2.412397656564991e-18, 6.277637113850313]]) forces = [[-1.36295867e-10 4.10254185e-30 -7.83313067e-11] [ 1.36295867e-10 -4.10254185e-30 7.83313067e-11] [-1.36295867e-10 4.10254185e-30 -7.83313067e-11] [ 1.36295867e-10 -4.10254185e-30 7.83313067e-11] [-6.24464165e-10 -2.76295287e-28 3.62440011e-10] [ 6.24464165e-10 2.76295287e-28 -3.62440011e-10] [-6.24464165e-10 -2.76295287e-28 3.62440011e-10] [ 6.24464165e-10 2.76295287e-28 -3.62440011e-10] [-1.09498280e-09 5.37846563e-30 -5.61884118e-10] [ 1.09498280e-09 -5.37846563e-30 5.61884118e-10] [-1.09498280e-09 5.37846563e-30 -5.61884118e-10] [ 1.09498280e-09 -5.37846563e-30 5.61884118e-10] [-2.18539390e-10 1.59025346e-28 -4.98243386e-10] [ 2.18539390e-10 -1.59025346e-28 4.98243386e-10] [-2.18539390e-10 1.59025346e-28 -4.98243386e-10] [ 2.18539390e-10 -1.59025346e-28 4.98243386e-10]] stress = [ 6.87722999e-11 3.02536601e-12 -6.31248732e-11 -1.18577034e-29 5.89137304e-11 -1.41611540e-29] energy per atom = -2.877551253913829 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0