element(s): ['Cd', 'Te', 'Zn'] AFLOW prototype label: AB2C_tI16_122_b_d_a Parameter names: ['a', 'c/a', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.3869', '1.9785655', '0.77600184'] model name: Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Te', 'Zn'] representative atom coordinates = [[0. 0. 0.5 ] [0.77600184 0.25 0.125 ] [0. 0. 0. ]] spacegroup = 122 cell = [[6.3869, 0, 0], [0, 6.3869, 0], [0, 0, 12.6369]] ========================================= Step Time Energy fmax BFGS: 0 13:58:05 -36.184349 0.823890 BFGS: 1 13:58:06 -36.261170 0.712734 BFGS: 2 13:58:06 -36.468276 0.238868 BFGS: 3 13:58:06 -36.501103 0.210216 BFGS: 4 13:58:06 -36.503122 0.202818 BFGS: 5 13:58:07 -36.522711 0.109661 BFGS: 6 13:58:07 -36.533234 0.072117 BFGS: 7 13:58:07 -36.535726 0.027763 BFGS: 8 13:58:07 -36.536062 0.006907 BFGS: 9 13:58:08 -36.536074 0.008512 BFGS: 10 13:58:08 -36.536077 0.009030 BFGS: 11 13:58:08 -36.536084 0.010036 BFGS: 12 13:58:08 -36.536099 0.010882 BFGS: 13 13:58:08 -36.536133 0.010865 BFGS: 14 13:58:08 -36.536180 0.008370 BFGS: 15 13:58:08 -36.536217 0.003648 BFGS: 16 13:58:08 -36.536229 0.001197 BFGS: 17 13:58:08 -36.536230 0.000128 BFGS: 18 13:58:08 -36.536230 0.000016 BFGS: 19 13:58:08 -36.536230 0.000001 BFGS: 20 13:58:08 -36.536230 0.000000 BFGS: 21 13:58:08 -36.536230 0.000000 Minimization converged after 21 steps. Maximum force component: 9.098887040081952e-11 eV/Angstrom Maximum stress component: 3.8706343116989e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[2.12515554e-33 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 4.67261494e-33] [1.54092762e-33 5.00000000e-01 7.50000000e-01] [7.89461036e-01 2.50000000e-01 1.25000000e-01] [2.10538964e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 2.10538964e-01 8.75000000e-01] [7.50000000e-01 7.89461036e-01 8.75000000e-01] [7.10538964e-01 2.50000000e-01 6.25000000e-01] [2.89461036e-01 7.50000000e-01 6.25000000e-01] [7.50000000e-01 7.10538964e-01 3.75000000e-01] [2.50000000e-01 2.89461036e-01 3.75000000e-01] [0.00000000e+00 0.00000000e+00 1.01580468e-33] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[6.445097703636137, -7.882519095029159e-38, -2.7412219014109764e-39], [9.013841063234602e-37, 6.4450977036361365, 4.198912730813869e-18], [-1.900861439042074e-37, 8.28873145320236e-18, 12.777391044823476]]) forces = [[ 4.68598524e-69 -2.04333006e-49 -3.14987008e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.92874077e-70 1.27708129e-50 1.96866880e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.09888704e-11 -1.58883925e-31 1.57493504e-31] [ 9.09888704e-11 -1.19162944e-31 1.57493504e-31] [-9.93024533e-32 9.09888704e-11 5.92782831e-29] [-1.27253186e-47 -9.09888704e-11 -5.92782831e-29] [ 9.09888704e-11 -1.11281712e-48 -3.86992868e-50] [-9.09888704e-11 -1.58883925e-31 -3.93733760e-32] [ 1.58883925e-31 9.09888704e-11 5.91995363e-29] [-1.19162944e-31 -9.09888704e-11 -5.91995363e-29] [-6.94401057e-69 -4.96512266e-32 -3.23472470e-50] [-1.38880211e-69 -9.93024533e-33 -6.46944941e-51] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.55520845e-69 3.97209813e-32 2.58777976e-50]] stress = [ 3.87063431e-12 3.87063431e-12 -1.52921835e-12 3.93969886e-28 -2.99349656e-34 -4.86883687e-50] energy per atom = -2.283514368324748 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0