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: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_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 20:41:25 -66.349344 4.351007 BFGS: 1 20:41:26 -66.951089 3.403201 BFGS: 2 20:41:26 -67.471020 2.755514 BFGS: 3 20:41:26 -67.861540 3.086400 BFGS: 4 20:41:27 -68.088240 3.076122 BFGS: 5 20:41:27 -68.252109 2.912571 BFGS: 6 20:41:28 -68.389428 2.694443 BFGS: 7 20:41:28 -68.513363 2.456851 BFGS: 8 20:41:28 -68.628565 2.212887 BFGS: 9 20:41:29 -68.735841 1.969440 BFGS: 10 20:41:29 -68.834680 1.730661 BFGS: 11 20:41:29 -68.924275 1.499152 BFGS: 12 20:41:30 -69.003916 1.276576 BFGS: 13 20:41:30 -69.073122 1.063831 BFGS: 14 20:41:30 -69.131293 0.851557 BFGS: 15 20:41:31 -69.176304 0.626876 BFGS: 16 20:41:31 -69.205907 0.398254 BFGS: 17 20:41:31 -69.220201 0.183616 BFGS: 18 20:41:32 -69.222779 0.103142 BFGS: 19 20:41:32 -69.223513 0.109569 BFGS: 20 20:41:32 -69.225325 0.124373 BFGS: 21 20:41:32 -69.226424 0.123027 BFGS: 22 20:41:33 -69.227212 0.103110 BFGS: 23 20:41:33 -69.227681 0.072296 BFGS: 24 20:41:33 -69.228056 0.061063 BFGS: 25 20:41:34 -69.228241 0.062443 BFGS: 26 20:41:34 -69.228345 0.057266 BFGS: 27 20:41:34 -69.228485 0.048550 BFGS: 28 20:41:35 -69.228760 0.042978 BFGS: 29 20:41:35 -69.229187 0.049497 BFGS: 30 20:41:35 -69.229621 0.036054 BFGS: 31 20:41:36 -69.229816 0.011278 BFGS: 32 20:41:36 -69.229839 0.001778 BFGS: 33 20:41:36 -69.229840 0.000561 BFGS: 34 20:41:37 -69.229840 0.000245 BFGS: 35 20:41:37 -69.229840 0.000053 BFGS: 36 20:41:37 -69.229840 0.000010 BFGS: 37 20:41:37 -69.229840 0.000000 BFGS: 38 20:41:38 -69.229840 0.000000 BFGS: 39 20:41:38 -69.229840 0.000000 Minimization converged after 39 steps. Maximum force component: 9.604983024213978e-10 eV/Angstrom Maximum stress component: 1.7910141192002512e-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 2.85850670e-01 2.09877262e-34] [0.00000000e+00 7.14149330e-01 0.00000000e+00] [0.00000000e+00 7.85850670e-01 5.00000000e-01] [0.00000000e+00 2.14149330e-01 5.00000000e-01] [5.00000000e-01 2.85850670e-01 5.00000000e-01] [5.00000000e-01 7.14149330e-01 5.00000000e-01] [5.00000000e-01 7.85850670e-01 3.43435519e-34] [5.00000000e-01 2.14149330e-01 2.86196266e-34] [2.30046479e-01 1.00000000e+00 3.40893362e-37] [7.69953521e-01 1.00000000e+00 0.00000000e+00] [2.30046479e-01 5.00000000e-01 5.00000000e-01] [7.69953521e-01 5.00000000e-01 5.00000000e-01] [7.30046479e-01 1.00000000e+00 5.00000000e-01] [2.69953521e-01 1.00000000e+00 5.00000000e-01] [7.30046479e-01 5.00000000e-01 1.90797511e-34] [2.69953521e-01 5.00000000e-01 1.90797511e-34]] cellpar = Cell([[5.356186495016464, -2.1441746710834347e-54, -3.7674928420048524e-39], [2.554934187128803e-55, 9.799238638538732, 1.9668144884860563e-18], [-1.7430620716200497e-38, 1.0376788580903842e-18, 5.0470520733553625]]) forces = [[-1.65050239e-32 9.60498302e-10 1.92782526e-28] [ 8.25251197e-33 -9.60498302e-10 -1.92782526e-28] [-2.06312799e-32 9.60498302e-10 1.92782526e-28] [-2.50428634e-65 -9.60498302e-10 -1.92782526e-28] [-1.65050239e-32 9.60498302e-10 1.92782526e-28] [-2.50428634e-65 -9.60498302e-10 -1.92782526e-28] [-1.65050239e-32 9.60498302e-10 1.92782526e-28] [-2.50428634e-65 -9.60498302e-10 -1.92782526e-28] [-4.58112248e-10 6.39518971e-51 3.11048599e-32] [ 4.58112248e-10 -6.39518971e-51 -3.11048599e-32] [-4.58112248e-10 1.27903794e-50 6.22097198e-32] [ 4.58112248e-10 -1.27903794e-50 -6.22097198e-32] [-4.58112248e-10 1.83390306e-64 3.22231987e-49] [ 4.58112248e-10 -1.27903794e-50 -6.22097198e-32] [-4.58112248e-10 1.27903794e-50 6.22097198e-32] [ 4.58112248e-10 -1.27903794e-50 -6.22097198e-32]] stress = [-1.65332829e-12 -1.70223501e-11 -1.79101412e-10 -2.18320062e-26 5.43499813e-49 2.60043491e-65] energy per atom = -4.326865022542228 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0