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_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_000 ==== 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 16:51:07 -52.245366 12.4294 BFGS: 1 16:51:07 -57.017790 13.0661 BFGS: 2 16:51:07 -60.776591 11.4958 BFGS: 3 16:51:07 -64.532334 7.4163 BFGS: 4 16:51:07 -66.210178 4.2052 BFGS: 5 16:51:07 -66.723683 3.4654 BFGS: 6 16:51:07 -66.978923 3.0614 BFGS: 7 16:51:07 -67.181423 2.7346 BFGS: 8 16:51:07 -67.361744 2.4278 BFGS: 9 16:51:07 -67.525463 2.1241 BFGS: 10 16:51:07 -67.672700 1.8184 BFGS: 11 16:51:07 -67.801984 1.5125 BFGS: 12 16:51:07 -67.911991 1.2134 BFGS: 13 16:51:07 -68.002579 0.9604 BFGS: 14 16:51:07 -68.074974 0.8350 BFGS: 15 16:51:07 -68.131350 0.6979 BFGS: 16 16:51:07 -68.174210 0.6214 BFGS: 17 16:51:07 -68.206088 0.6654 BFGS: 18 16:51:07 -68.229633 0.6998 BFGS: 19 16:51:07 -68.248025 0.7200 BFGS: 20 16:51:07 -68.265772 0.7163 BFGS: 21 16:51:08 -68.287642 0.6706 BFGS: 22 16:51:08 -68.309960 0.5897 BFGS: 23 16:51:08 -68.329792 0.4810 BFGS: 24 16:51:08 -68.346260 0.5874 BFGS: 25 16:51:08 -68.360565 0.7391 BFGS: 26 16:51:08 -68.370500 0.6833 BFGS: 27 16:51:08 -68.378267 0.5403 BFGS: 28 16:51:08 -68.383060 0.4206 BFGS: 29 16:51:08 -68.386371 0.4251 BFGS: 30 16:51:08 -68.388462 0.4447 BFGS: 31 16:51:08 -68.389924 0.4364 BFGS: 32 16:51:08 -68.390660 0.4127 BFGS: 33 16:51:08 -68.391023 0.3885 BFGS: 34 16:51:08 -68.391177 0.3745 BFGS: 35 16:51:08 -68.391239 0.3831 BFGS: 36 16:51:08 -68.391261 0.3865 BFGS: 37 16:51:08 -68.391277 0.3908 BFGS: 38 16:51:08 -68.391284 0.3917 BFGS: 39 16:51:08 -68.391340 0.3962 BFGS: 40 16:51:08 -68.391450 0.4012 BFGS: 41 16:51:08 -68.391773 0.4092 BFGS: 42 16:51:08 -68.392568 0.4186 BFGS: 43 16:51:08 -68.394602 0.4258 BFGS: 44 16:51:08 -68.399356 0.4172 BFGS: 45 16:51:08 -68.408957 0.3628 BFGS: 46 16:51:08 -68.422834 0.2371 BFGS: 47 16:51:08 -68.434006 0.1299 BFGS: 48 16:51:08 -68.437514 0.0467 BFGS: 49 16:51:08 -68.437797 0.0069 BFGS: 50 16:51:08 -68.437807 0.0016 BFGS: 51 16:51:08 -68.437807 0.0002 BFGS: 52 16:51:08 -68.437808 0.0000 BFGS: 53 16:51:08 -68.437808 0.0000 BFGS: 54 16:51:08 -68.437808 0.0000 BFGS: 55 16:51:08 -68.437808 0.0000 BFGS: 56 16:51:08 -68.437808 0.0000 Minimization converged after 56 steps. Maximum force component: 4.057670498214261e-09 eV/Angstrom Maximum stress component: 1.456456553968996e-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 = [[0.00000000e+00 2.99188782e-01 0.00000000e+00] [1.29304236e-36 7.00811218e-01 3.28668881e-34] [0.00000000e+00 7.99188782e-01 5.00000000e-01] [9.40395481e-38 2.00811218e-01 5.00000000e-01] [5.00000000e-01 2.99188782e-01 5.00000000e-01] [5.00000000e-01 7.00811218e-01 5.00000000e-01] [5.00000000e-01 7.99188782e-01 0.00000000e+00] [5.00000000e-01 2.00811218e-01 0.00000000e+00] [2.20280284e-01 1.00000000e+00 0.00000000e+00] [7.79719716e-01 1.00000000e+00 5.96644098e-37] [2.20280284e-01 5.00000000e-01 5.00000000e-01] [7.79719716e-01 5.00000000e-01 5.00000000e-01] [7.20280284e-01 1.00000000e+00 5.00000000e-01] [2.79719716e-01 1.00000000e+00 5.00000000e-01] [7.20280284e-01 5.00000000e-01 3.28668881e-34] [2.79719716e-01 5.00000000e-01 3.28668881e-34]] cellpar = Cell([[5.684350121886656, -2.4033479705151062e-54, 6.77487262935736e-37], [1.8640107519104113e-53, 9.260692369072949, -1.0145133473162675e-17], [3.124869590437946e-36, -4.8822657931231376e-18, 4.687830348469678]]) forces = [[ 8.16736064e-63 4.05767050e-09 -4.44519774e-27] [-8.16736064e-63 -4.05767050e-09 4.44519774e-27] [ 8.16736064e-63 4.05767050e-09 -4.44519774e-27] [-8.16736064e-63 -4.05767050e-09 4.44519774e-27] [ 8.16736064e-63 4.05767050e-09 -4.44519774e-27] [-8.16736064e-63 -4.05767050e-09 4.44519774e-27] [ 8.16736064e-63 4.05767050e-09 -4.44519774e-27] [-8.16736064e-63 -4.05767050e-09 4.44519774e-27] [ 9.98328646e-11 -4.22094184e-65 1.18985447e-47] [-9.98328646e-11 4.22094184e-65 -1.18985447e-47] [ 9.98328646e-11 -4.22094184e-65 1.18985447e-47] [-9.98328646e-11 4.22094184e-65 -1.18985447e-47] [ 9.98328646e-11 -4.22094184e-65 1.18985447e-47] [-9.98328646e-11 4.22094184e-65 -1.18985447e-47] [ 9.98328646e-11 -4.22094184e-65 1.18985447e-47] [-9.98328646e-11 4.22094184e-65 -1.18985447e-47]] stress = [-1.27886092e-10 -1.32490845e-10 1.45645655e-10 -3.63691159e-90 1.80687366e-36 -4.50397338e-64] energy per atom = -4.277362969047379 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0