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 09:43:46 -52.245366 12.429438 BFGS: 1 09:43:46 -57.017790 13.066091 BFGS: 2 09:43:46 -60.776591 11.495764 BFGS: 3 09:43:46 -64.532334 7.416336 BFGS: 4 09:43:46 -66.210178 4.205186 BFGS: 5 09:43:47 -66.723683 3.465411 BFGS: 6 09:43:47 -66.978923 3.061420 BFGS: 7 09:43:47 -67.181423 2.734607 BFGS: 8 09:43:47 -67.361744 2.427764 BFGS: 9 09:43:47 -67.525463 2.124097 BFGS: 10 09:43:47 -67.672700 1.818398 BFGS: 11 09:43:47 -67.801984 1.512499 BFGS: 12 09:43:47 -67.911991 1.213422 BFGS: 13 09:43:47 -68.002579 0.960438 BFGS: 14 09:43:47 -68.074974 0.834979 BFGS: 15 09:43:47 -68.131350 0.697883 BFGS: 16 09:43:47 -68.174210 0.621436 BFGS: 17 09:43:47 -68.206088 0.665384 BFGS: 18 09:43:47 -68.229633 0.699766 BFGS: 19 09:43:47 -68.248025 0.719969 BFGS: 20 09:43:47 -68.265772 0.716256 BFGS: 21 09:43:48 -68.287642 0.670640 BFGS: 22 09:43:48 -68.309960 0.589683 BFGS: 23 09:43:48 -68.329792 0.480959 BFGS: 24 09:43:48 -68.346260 0.587397 BFGS: 25 09:43:48 -68.360565 0.739117 BFGS: 26 09:43:48 -68.370500 0.683322 BFGS: 27 09:43:48 -68.378267 0.540289 BFGS: 28 09:43:48 -68.383060 0.420612 BFGS: 29 09:43:48 -68.386371 0.425103 BFGS: 30 09:43:48 -68.388462 0.444681 BFGS: 31 09:43:48 -68.389924 0.436390 BFGS: 32 09:43:48 -68.390660 0.412660 BFGS: 33 09:43:48 -68.391023 0.388482 BFGS: 34 09:43:48 -68.391177 0.374507 BFGS: 35 09:43:48 -68.391239 0.383123 BFGS: 36 09:43:48 -68.391261 0.386503 BFGS: 37 09:43:48 -68.391277 0.390767 BFGS: 38 09:43:48 -68.391284 0.391675 BFGS: 39 09:43:48 -68.391340 0.396230 BFGS: 40 09:43:48 -68.391450 0.401208 BFGS: 41 09:43:48 -68.391773 0.409246 BFGS: 42 09:43:48 -68.392568 0.418589 BFGS: 43 09:43:48 -68.394602 0.425832 BFGS: 44 09:43:49 -68.399356 0.417185 BFGS: 45 09:43:49 -68.408957 0.362782 BFGS: 46 09:43:49 -68.422834 0.237087 BFGS: 47 09:43:49 -68.434006 0.129889 BFGS: 48 09:43:49 -68.437514 0.046733 BFGS: 49 09:43:49 -68.437797 0.006896 BFGS: 50 09:43:49 -68.437807 0.001639 BFGS: 51 09:43:50 -68.437807 0.000210 BFGS: 52 09:43:50 -68.437808 0.000048 BFGS: 53 09:43:50 -68.437808 0.000016 BFGS: 54 09:43:50 -68.437808 0.000002 BFGS: 55 09:43:50 -68.437808 0.000000 BFGS: 56 09:43:50 -68.437808 0.000000 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