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 16:50:56 -52.245365 12.4294 BFGS: 1 16:50:56 -57.017789 13.0661 BFGS: 2 16:50:56 -60.776580 11.4958 BFGS: 3 16:50:56 -64.532356 7.4163 BFGS: 4 16:50:56 -66.210191 4.2052 BFGS: 5 16:50:56 -66.723688 3.4654 BFGS: 6 16:50:56 -66.978921 3.0614 BFGS: 7 16:50:56 -67.181416 2.7346 BFGS: 8 16:50:56 -67.361733 2.4278 BFGS: 9 16:50:56 -67.525448 2.1242 BFGS: 10 16:50:56 -67.672681 1.8185 BFGS: 11 16:50:56 -67.801963 1.5126 BFGS: 12 16:50:56 -67.911969 1.2135 BFGS: 13 16:50:56 -68.002556 0.9604 BFGS: 14 16:50:56 -68.074951 0.8349 BFGS: 15 16:50:56 -68.131329 0.6978 BFGS: 16 16:50:56 -68.174189 0.6214 BFGS: 17 16:50:56 -68.206068 0.6653 BFGS: 18 16:50:56 -68.229614 0.6997 BFGS: 19 16:50:56 -68.248005 0.7199 BFGS: 20 16:50:56 -68.265749 0.7162 BFGS: 21 16:50:57 -68.287612 0.6706 BFGS: 22 16:50:57 -68.309929 0.5897 BFGS: 23 16:50:57 -68.329759 0.4810 BFGS: 24 16:50:57 -68.346225 0.5875 BFGS: 25 16:50:57 -68.360529 0.7392 BFGS: 26 16:50:57 -68.370468 0.6835 BFGS: 27 16:50:57 -68.378238 0.5405 BFGS: 28 16:50:57 -68.383033 0.4208 BFGS: 29 16:50:57 -68.386346 0.4252 BFGS: 30 16:50:57 -68.388436 0.4448 BFGS: 31 16:50:57 -68.389899 0.4365 BFGS: 32 16:50:57 -68.390634 0.4128 BFGS: 33 16:50:57 -68.390998 0.3886 BFGS: 34 16:50:57 -68.391152 0.3747 BFGS: 35 16:50:57 -68.391214 0.3833 BFGS: 36 16:50:57 -68.391236 0.3866 BFGS: 37 16:50:57 -68.391253 0.3909 BFGS: 38 16:50:57 -68.391260 0.3918 BFGS: 39 16:50:57 -68.391316 0.3964 BFGS: 40 16:50:57 -68.391426 0.4014 BFGS: 41 16:50:57 -68.391750 0.4094 BFGS: 42 16:50:57 -68.392548 0.4188 BFGS: 43 16:50:57 -68.394589 0.4260 BFGS: 44 16:50:57 -68.399359 0.4172 BFGS: 45 16:50:57 -68.408984 0.3626 BFGS: 46 16:50:57 -68.422875 0.2366 BFGS: 47 16:50:57 -68.434029 0.1297 BFGS: 48 16:50:57 -68.437518 0.0465 BFGS: 49 16:50:57 -68.437798 0.0068 BFGS: 50 16:50:57 -68.437807 0.0016 BFGS: 51 16:50:57 -68.437808 0.0002 BFGS: 52 16:50:57 -68.437808 0.0000 BFGS: 53 16:50:57 -68.437808 0.0000 BFGS: 54 16:50:57 -68.437808 0.0000 BFGS: 55 16:50:57 -68.437808 0.0000 BFGS: 56 16:50:57 -68.437808 0.0000 Minimization converged after 56 steps. Maximum force component: 2.5548448591081194e-09 eV/Angstrom Maximum stress component: 1.3859009945271517e-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 = [[5.58949860e-36 2.99188783e-01 2.62935106e-33] [0.00000000e+00 7.00811217e-01 0.00000000e+00] [9.87727303e-36 7.99188783e-01 5.00000000e-01] [1.17549435e-38 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 1.97201330e-33] [2.20280283e-01 1.00000000e+00 0.00000000e+00] [7.79719717e-01 1.00000000e+00 3.41260991e-36] [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 6.57337765e-33] [2.79719717e-01 5.00000000e-01 6.57337765e-33]] cellpar = Cell([[5.684350153410521, -1.4684677425367308e-52, -1.796039877908971e-36], [-3.3595240725324715e-53, 9.260692356305146, -1.0642260542056429e-16], [-5.775391371672771e-37, -5.02854413666775e-17, 4.687830327497563]]) forces = [[-9.26827334e-63 2.55484486e-09 -2.93599264e-26] [ 9.26827334e-63 -2.55484486e-09 2.93599264e-26] [-9.26827334e-63 2.55484486e-09 -2.93599264e-26] [ 9.26827334e-63 -2.55484486e-09 2.93599264e-26] [-9.26827334e-63 2.55484486e-09 -2.93599264e-26] [ 9.26827334e-63 -2.55484486e-09 2.93599264e-26] [-9.26827334e-63 2.55484486e-09 -2.93599264e-26] [ 9.26827334e-63 -2.55484486e-09 2.93599264e-26] [-1.23130019e-09 3.18088183e-62 3.89044338e-46] [ 1.23130019e-09 -3.18088183e-62 -3.89044338e-46] [-1.23130019e-09 3.18088183e-62 3.89044338e-46] [ 1.23130019e-09 -3.18088183e-62 -3.89044338e-46] [-1.23130019e-09 3.18088183e-62 3.89044338e-46] [ 1.23130019e-09 -3.18088183e-62 -3.89044338e-46] [-1.23130019e-09 3.18088183e-62 3.89044338e-46] [ 1.23130019e-09 -3.18088183e-62 -3.89044338e-46]] stress = [ 3.41470335e-11 -2.08084589e-11 1.38590099e-10 -8.53802451e-27 -7.40554706e-48 -7.15490965e-65] energy per atom = -4.277362982246343 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0