element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 15:45:38 -220.327699 0.2794 BFGS: 1 15:45:38 -220.339976 0.2680 BFGS: 2 15:45:38 -220.346135 0.2514 BFGS: 3 15:45:38 -220.347560 0.2440 BFGS: 4 15:45:38 -220.354363 0.1923 BFGS: 5 15:45:38 -220.358274 0.1491 BFGS: 6 15:45:38 -220.362075 0.0978 BFGS: 7 15:45:38 -220.365040 0.0826 BFGS: 8 15:45:38 -220.368011 0.0906 BFGS: 9 15:45:38 -220.369321 0.0485 BFGS: 10 15:45:38 -220.369603 0.0101 BFGS: 11 15:45:38 -220.369624 0.0083 BFGS: 12 15:45:38 -220.369626 0.0082 BFGS: 13 15:45:38 -220.369633 0.0074 BFGS: 14 15:45:38 -220.369645 0.0061 BFGS: 15 15:45:38 -220.369660 0.0066 BFGS: 16 15:45:38 -220.369669 0.0037 BFGS: 17 15:45:38 -220.369672 0.0008 BFGS: 18 15:45:38 -220.369672 0.0001 BFGS: 19 15:45:38 -220.369672 0.0000 BFGS: 20 15:45:38 -220.369672 0.0000 BFGS: 21 15:45:39 -220.369672 0.0000 BFGS: 22 15:45:39 -220.369672 0.0000 Minimization converged after 22 steps. Maximum force component: 3.201967736093938e-09 eV/Angstrom Maximum stress component: 2.360347148632905e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.24951625e-01] [0.00000000e+00 1.01731947e-16 4.75048375e-01] [6.66666667e-01 3.33333333e-01 8.58284959e-01] [6.66666667e-01 3.33333333e-01 8.08381708e-01] [3.33333333e-01 6.66666667e-01 1.91618292e-01] [3.33333333e-01 6.66666667e-01 1.41715041e-01] [7.38768470e-18 0.00000000e+00 6.08413957e-01] [0.00000000e+00 1.01731947e-16 3.91586043e-01] [6.66666667e-01 3.33333333e-01 9.41747290e-01] [6.66666667e-01 3.33333333e-01 7.24919377e-01] [3.33333333e-01 6.66666667e-01 2.75080623e-01] [3.33333333e-01 6.66666667e-01 5.82527101e-02] [1.17652012e-17 0.00000000e+00 6.58338308e-01] [0.00000000e+00 1.01731947e-16 3.41661692e-01] [6.66666667e-01 3.33333333e-01 9.91671642e-01] [6.66666667e-01 3.33333333e-01 6.74995025e-01] [3.33333333e-01 6.66666667e-01 3.25004975e-01] [3.33333333e-01 6.66666667e-01 8.32835833e-03] [0.00000000e+00 0.00000000e+00 8.74993442e-01] [0.00000000e+00 0.00000000e+00 1.25006558e-01] [6.66666667e-01 3.33333333e-01 2.08326775e-01] [6.66666667e-01 3.33333333e-01 4.58339892e-01] [3.33333333e-01 6.66666667e-01 5.41660108e-01] [3.33333333e-01 6.66666667e-01 7.91673225e-01] [0.00000000e+00 0.00000000e+00 9.25042908e-01] [0.00000000e+00 0.00000000e+00 7.49570917e-02] [6.66666667e-01 3.33333333e-01 2.58376242e-01] [6.66666667e-01 3.33333333e-01 4.08290425e-01] [3.33333333e-01 6.66666667e-01 5.91709575e-01] [3.33333333e-01 6.66666667e-01 7.41623758e-01]] cellpar = Cell([[2.5204128328837148, -1.763853460519879e-19, 8.900835663765849e-18], [-1.260206416441857, 2.1827415413016, -8.900424574459957e-18], [-1.1208883651284426e-16, -6.34830540426499e-17, 30.908670562302447]]) forces = [[-1.16120059e-26 -6.57649414e-27 3.20196774e-09] [ 1.16120336e-26 6.57635065e-27 -3.20196774e-09] [-1.16120336e-26 -6.57635065e-27 3.20196774e-09] [ 1.16121164e-26 6.57630282e-27 -3.20196774e-09] [-1.16120059e-26 -6.57649414e-27 3.20196774e-09] [ 1.16121164e-26 6.57630282e-27 -3.20196774e-09] [ 9.36627015e-27 5.30462025e-27 -2.58276352e-09] [-9.36649106e-27 -5.30471591e-27 2.58276352e-09] [ 9.36649106e-27 5.30471591e-27 -2.58276352e-09] [-9.36649106e-27 -5.30471591e-27 2.58276352e-09] [ 9.36649106e-27 5.30471591e-27 -2.58276352e-09] [-9.36643584e-27 -5.30481157e-27 2.58276352e-09] [-5.82702254e-27 -3.30008832e-27 1.60677243e-09] [ 5.82688446e-27 3.30013615e-27 -1.60677243e-09] [-5.82696731e-27 -3.30018398e-27 1.60677243e-09] [ 5.82705015e-27 3.30004049e-27 -1.60677243e-09] [-5.82705015e-27 -3.30004049e-27 1.60677243e-09] [ 5.82688446e-27 3.30013615e-27 -1.60677243e-09] [ 1.01839125e-27 5.76874640e-28 -2.80845812e-10] [-1.01847410e-27 -5.76826810e-28 2.80845812e-10] [ 1.01836364e-27 5.77018130e-28 -2.80845812e-10] [-1.01839125e-27 -5.76874640e-28 2.80845812e-10] [ 1.01836364e-27 5.77018130e-28 -2.80845812e-10] [-1.01847410e-27 -5.76826810e-28 2.80845812e-10] [-3.40748108e-27 -1.92984523e-27 9.39602845e-10] [ 3.40742542e-27 1.92984224e-27 -9.39602845e-10] [-3.40742542e-27 -1.92984224e-27 9.39602845e-10] [ 3.40734257e-27 1.92979441e-27 -9.39602845e-10] [-3.40742542e-27 -1.92984224e-27 9.39602845e-10] [ 3.40742542e-27 1.92984224e-27 -9.39602845e-10]] stress = [-8.12917243e-11 -8.12917243e-11 -2.36034715e-10 -4.95508984e-26 8.52407593e-26 4.20384256e-26] energy per atom = -7.345655721992758 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0