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_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_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 09:37:35 -71.719140 0.629119 BFGS: 1 09:37:35 -71.748671 0.443530 BFGS: 2 09:37:35 -71.775263 0.164983 BFGS: 3 09:37:35 -71.779525 0.152560 BFGS: 4 09:37:35 -71.785357 0.091438 BFGS: 5 09:37:35 -71.786398 0.084824 BFGS: 6 09:37:35 -71.787622 0.077646 BFGS: 7 09:37:35 -71.788640 0.071402 BFGS: 8 09:37:35 -71.789514 0.064035 BFGS: 9 09:37:35 -71.789954 0.058591 BFGS: 10 09:37:35 -71.790263 0.053014 BFGS: 11 09:37:35 -71.790590 0.045264 BFGS: 12 09:37:35 -71.791009 0.047558 BFGS: 13 09:37:35 -71.791512 0.047506 BFGS: 14 09:37:35 -71.792040 0.038317 BFGS: 15 09:37:35 -71.792445 0.033481 BFGS: 16 09:37:35 -71.792658 0.033907 BFGS: 17 09:37:35 -71.792763 0.031469 BFGS: 18 09:37:35 -71.792854 0.028405 BFGS: 19 09:37:35 -71.792965 0.024478 BFGS: 20 09:37:35 -71.793074 0.020228 BFGS: 21 09:37:35 -71.793156 0.017027 BFGS: 22 09:37:35 -71.793216 0.015142 BFGS: 23 09:37:35 -71.793274 0.018376 BFGS: 24 09:37:35 -71.793324 0.015653 BFGS: 25 09:37:35 -71.793350 0.006790 BFGS: 26 09:37:35 -71.793356 0.004918 BFGS: 27 09:37:35 -71.793357 0.004838 BFGS: 28 09:37:35 -71.793359 0.004785 BFGS: 29 09:37:35 -71.793362 0.004643 BFGS: 30 09:37:35 -71.793367 0.005190 BFGS: 31 09:37:35 -71.793375 0.006228 BFGS: 32 09:37:35 -71.793382 0.004487 BFGS: 33 09:37:35 -71.793385 0.001490 BFGS: 34 09:37:35 -71.793385 0.000291 BFGS: 35 09:37:35 -71.793385 0.000205 BFGS: 36 09:37:35 -71.793385 0.000199 BFGS: 37 09:37:35 -71.793385 0.000188 BFGS: 38 09:37:35 -71.793385 0.000172 BFGS: 39 09:37:35 -71.793385 0.000193 BFGS: 40 09:37:35 -71.793385 0.000266 BFGS: 41 09:37:35 -71.793385 0.000240 BFGS: 42 09:37:35 -71.793385 0.000112 BFGS: 43 09:37:35 -71.793385 0.000021 BFGS: 44 09:37:35 -71.793385 0.000003 BFGS: 45 09:37:35 -71.793385 0.000001 BFGS: 46 09:37:35 -71.793385 0.000000 BFGS: 47 09:37:36 -71.793385 0.000000 BFGS: 48 09:37:36 -71.793385 0.000000 BFGS: 49 09:37:36 -71.793385 0.000000 BFGS: 50 09:37:36 -71.793385 0.000000 Minimization converged after 50 steps. Maximum force component: 5.153522872933973e-09 eV/Angstrom Maximum stress component: 4.605293928172833e-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 = [[9.44993838e-01 0.00000000e+00 8.72048097e-01] [5.50061622e-02 0.00000000e+00 1.27951903e-01] [4.44993838e-01 5.00000000e-01 8.72048097e-01] [5.55006162e-01 5.00000000e-01 1.27951903e-01] [4.41346432e-01 0.00000000e+00 6.54503355e-01] [5.58653568e-01 0.00000000e+00 3.45496645e-01] [9.41346432e-01 5.00000000e-01 6.54503355e-01] [5.86535685e-02 5.00000000e-01 3.45496645e-01] [7.85878032e-01 4.54460628e-34 5.85932433e-02] [2.14121968e-01 9.96078088e-35 9.41406757e-01] [2.85878032e-01 5.00000000e-01 5.85932433e-02] [7.14121968e-01 5.00000000e-01 9.41406757e-01] [2.75566635e-01 0.00000000e+00 5.80206840e-01] [7.24433365e-01 0.00000000e+00 4.19793160e-01] [7.75566635e-01 5.00000000e-01 5.80206840e-01] [2.24433365e-01 5.00000000e-01 4.19793160e-01]] cellpar = Cell([[13.835156761108951, 2.576170482028782e-18, 0.061244648256306156], [7.116909648029205e-19, 3.86702602524037, -4.403157406711135e-19], [0.7822928949016941, -5.832111185212696e-19, 6.322037756767078]]) forces = [[-1.63893761e-09 1.85643718e-28 -4.26172928e-09] [ 1.63893761e-09 -1.85596053e-28 4.26172928e-09] [-1.63893761e-09 1.85596053e-28 -4.26172928e-09] [ 1.63893761e-09 -1.85596053e-28 4.26172928e-09] [-2.49509086e-09 -1.06035503e-27 5.15352287e-09] [ 2.49509086e-09 1.06035503e-27 -5.15352287e-09] [-2.49509086e-09 -1.06035503e-27 5.15352287e-09] [ 2.49509086e-09 1.06035503e-27 -5.15352287e-09] [ 8.25999439e-11 2.99713392e-28 -2.46449052e-09] [-8.25999439e-11 -2.99713392e-28 2.46449052e-09] [ 8.25999439e-11 2.99713392e-28 -2.46449052e-09] [-8.25999439e-11 -2.99713392e-28 2.46449052e-09] [ 2.72633075e-09 4.94042900e-28 1.30074760e-10] [-2.72633075e-09 -4.94042900e-28 -1.30074760e-10] [ 2.72633075e-09 4.94042900e-28 1.30074760e-10] [-2.72633075e-09 -4.94042900e-28 -1.30074760e-10]] stress = [ 4.60529393e-11 4.29238851e-11 -4.09258197e-11 -8.22135078e-30 4.51722344e-11 -8.00316629e-30] energy per atom = -4.487086565205007 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0