element(s): ['Si'] AFLOW prototype label: A_cI12_229_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7307'] model name: ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.25 0. 0.5 ]] spacegroup = 229 cell = [[6.7307, 0, 0], [0, 6.7307, 0], [0, 0, 6.7307]] ========================================= Step Time Energy fmax BFGS: 0 15:48:44 -55.582273 2.388685 BFGS: 1 15:48:44 -55.824890 2.350951 BFGS: 2 15:48:44 -56.173208 2.292695 BFGS: 3 15:48:44 -56.512517 2.230797 BFGS: 4 15:48:44 -56.842259 2.165125 BFGS: 5 15:48:44 -57.161859 2.095543 BFGS: 6 15:48:44 -57.470719 2.021910 BFGS: 7 15:48:44 -57.768222 1.944081 BFGS: 8 15:48:44 -58.053726 1.861908 BFGS: 9 15:48:44 -58.326570 1.775237 BFGS: 10 15:48:44 -58.586065 1.683911 BFGS: 11 15:48:44 -58.831502 1.587767 BFGS: 12 15:48:44 -59.062146 1.486638 BFGS: 13 15:48:45 -59.277236 1.380352 BFGS: 14 15:48:45 -60.005349 1.402943 BFGS: 15 15:48:45 -60.207293 1.288686 BFGS: 16 15:48:45 -60.391663 1.168591 BFGS: 17 15:48:45 -60.557568 1.042441 BFGS: 18 15:48:45 -60.704082 0.910014 BFGS: 19 15:48:45 -60.830246 0.771078 BFGS: 20 15:48:45 -60.935068 0.625394 BFGS: 21 15:48:45 -61.017515 0.472715 BFGS: 22 15:48:45 -61.076520 0.312784 BFGS: 23 15:48:45 -61.110974 0.145336 BFGS: 24 15:48:45 -61.120089 0.006306 BFGS: 25 15:48:45 -61.120106 0.000119 BFGS: 26 15:48:45 -61.120106 0.000000 BFGS: 27 15:48:45 -61.120106 0.000000 Minimization converged after 27 steps. Maximum force component: 2.3853243438552228e-31 eV/Angstrom Maximum stress component: 7.024370738056457e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 5.58311233e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [6.33592986e-36 5.00000000e-01 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.00000000e-01] [8.70920397e-36 7.50000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 5.07555667e-34] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.52266700e-33 7.50000000e-01] [5.00000000e-01 2.91844508e-33 2.50000000e-01]] cellpar = Cell([[6.071231420189275, -4.342150957507673e-32, 2.5429783526954467e-32], [7.919987769695509e-33, 6.071231420189275, 2.6648896878485046e-17], [1.7781728108116914e-32, 2.6648896878484966e-17, 6.071231420189275]]) forces = [[-1.21604770e-31 -1.87084262e-32 -8.21182536e-50] [-1.59021623e-31 -6.23614208e-33 2.49445683e-32] [-2.82577415e-64 -1.74611978e-31 -1.87084262e-32] [ 1.87084262e-32 8.21182536e-50 1.87084262e-32] [-1.87084262e-32 3.83218517e-49 8.73059891e-32] [ 1.87084262e-32 2.49445683e-32 -1.87084262e-31] [-3.47697622e-64 -2.38532434e-31 -1.24722842e-32] [ 2.65569750e-65 6.23614208e-32 -1.87084262e-32] [-1.24722842e-31 1.24722842e-32 2.65036038e-32] [-5.24225693e-32 -1.24722842e-32 -5.47455024e-50] [-1.24722842e-32 -5.06395897e-49 -1.15368628e-31] [-1.24722842e-32 2.49445683e-32 1.37195126e-31]] stress = [-7.02437074e-14 -7.02437074e-14 -7.02437074e-14 1.55814496e-29 6.68800949e-34 -3.21561784e-50] energy per atom = -5.093342168741034 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0