element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:59:20 -52.245365 12.429439 BFGS: 1 16:59:20 -57.017789 13.066094 BFGS: 2 16:59:21 -60.776580 11.495770 BFGS: 3 16:59:21 -64.532356 7.416301 BFGS: 4 16:59:21 -66.210191 4.205185 BFGS: 5 16:59:21 -66.723688 3.465414 BFGS: 6 16:59:21 -66.978921 3.061440 BFGS: 7 16:59:21 -67.181416 2.734644 BFGS: 8 16:59:21 -67.361733 2.427820 BFGS: 9 16:59:21 -67.525448 2.124171 BFGS: 10 16:59:21 -67.672681 1.818488 BFGS: 11 16:59:22 -67.801963 1.512600 BFGS: 12 16:59:22 -67.911969 1.213527 BFGS: 13 16:59:22 -68.002556 0.960406 BFGS: 14 16:59:22 -68.074951 0.834945 BFGS: 15 16:59:22 -68.131329 0.697848 BFGS: 16 16:59:22 -68.174189 0.621380 BFGS: 17 16:59:22 -68.206068 0.665327 BFGS: 18 16:59:22 -68.229614 0.699709 BFGS: 19 16:59:22 -68.248005 0.719915 BFGS: 20 16:59:22 -68.265749 0.716212 BFGS: 21 16:59:22 -68.287612 0.670617 BFGS: 22 16:59:23 -68.309929 0.589667 BFGS: 23 16:59:23 -68.329759 0.480969 BFGS: 24 16:59:23 -68.346225 0.587496 BFGS: 25 16:59:23 -68.360529 0.739216 BFGS: 26 16:59:23 -68.370468 0.683519 BFGS: 27 16:59:23 -68.378238 0.540486 BFGS: 28 16:59:23 -68.383033 0.420794 BFGS: 29 16:59:23 -68.386346 0.425160 BFGS: 30 16:59:23 -68.388436 0.444753 BFGS: 31 16:59:23 -68.389899 0.436480 BFGS: 32 16:59:23 -68.390634 0.412755 BFGS: 33 16:59:24 -68.390998 0.388580 BFGS: 34 16:59:24 -68.391152 0.374651 BFGS: 35 16:59:24 -68.391214 0.383270 BFGS: 36 16:59:24 -68.391236 0.386649 BFGS: 37 16:59:25 -68.391253 0.390917 BFGS: 38 16:59:25 -68.391260 0.391827 BFGS: 39 16:59:25 -68.391316 0.396387 BFGS: 40 16:59:25 -68.391426 0.401376 BFGS: 41 16:59:25 -68.391750 0.409415 BFGS: 42 16:59:25 -68.392548 0.418763 BFGS: 43 16:59:25 -68.394589 0.425980 BFGS: 44 16:59:25 -68.399359 0.417212 BFGS: 45 16:59:26 -68.408984 0.362568 BFGS: 46 16:59:26 -68.422875 0.236600 BFGS: 47 16:59:26 -68.434029 0.129685 BFGS: 48 16:59:26 -68.437518 0.046495 BFGS: 49 16:59:26 -68.437798 0.006849 BFGS: 50 16:59:26 -68.437807 0.001625 BFGS: 51 16:59:26 -68.437808 0.000217 BFGS: 52 16:59:26 -68.437808 0.000046 BFGS: 53 16:59:26 -68.437808 0.000011 BFGS: 54 16:59:26 -68.437808 0.000003 BFGS: 55 16:59:26 -68.437808 0.000000 BFGS: 56 16:59:27 -68.437808 0.000000 Minimization converged after 56 steps. Maximum force component: 2.5548569874273017e-09 eV/Angstrom Maximum stress component: 1.3859022406389708e-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 = [[1.67617057e-35 2.99188783e-01 6.57337765e-34] [0.00000000e+00 7.00811217e-01 6.57337765e-34] [1.55419361e-35 7.99188783e-01 5.00000000e-01] [0.00000000e+00 2.00811217e-01 5.00000000e-01] [5.00000000e-01 2.99188783e-01 5.00000000e-01] [5.00000000e-01 7.00811217e-01 5.00000000e-01] [5.00000000e-01 7.99188783e-01 0.00000000e+00] [5.00000000e-01 2.00811217e-01 0.00000000e+00] [2.20280283e-01 1.00000000e+00 0.00000000e+00] [7.79719717e-01 1.00000000e+00 9.69782839e-37] [2.20280283e-01 5.00000000e-01 5.00000000e-01] [7.79719717e-01 5.00000000e-01 5.00000000e-01] [7.20280283e-01 1.00000000e+00 5.00000000e-01] [2.79719717e-01 1.00000000e+00 5.00000000e-01] [7.20280283e-01 5.00000000e-01 0.00000000e+00] [2.79719717e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.684350153410522, 3.31240692223819e-55, -2.0818371192371227e-37], [-9.23842451109995e-55, 9.260692356305146, -2.4436108968468455e-17], [1.92614827306143e-36, -1.2009523383704706e-17, 4.687830327497564]]) forces = [[-2.54871369e-64 2.55485699e-09 -6.74147908e-27] [ 2.54871369e-64 -2.55485699e-09 6.74147908e-27] [-2.54871369e-64 2.55485699e-09 -6.74147908e-27] [ 2.54871369e-64 -2.55485699e-09 6.74147908e-27] [-2.54871369e-64 2.55485699e-09 -6.74147908e-27] [ 2.54871369e-64 -2.55485699e-09 6.74147908e-27] [-1.75162563e-32 2.55485699e-09 -6.74147908e-27] [ 2.54871369e-64 -2.55485699e-09 6.74147908e-27] [-1.23129440e-09 -7.17504726e-65 4.50949418e-47] [ 1.23129440e-09 7.17504726e-65 -4.50949418e-47] [-1.23129440e-09 -7.17504726e-65 4.50949418e-47] [ 1.23129440e-09 7.17504726e-65 -4.50949418e-47] [-1.23129440e-09 -7.17504726e-65 4.50949418e-47] [ 1.23129440e-09 7.17504726e-65 -4.50949418e-47] [-1.23129440e-09 -7.17504726e-65 4.50949418e-47] [ 1.23129440e-09 7.17504726e-65 -4.50949418e-47]] stress = [ 3.41477057e-11 -2.08082474e-11 1.38590224e-10 -4.62035908e-27 1.80687366e-36 8.91609816e-66] energy per atom = -4.277362982246344 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0