element(s): ['Se'] AFLOW prototype label: A_hR6_148_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.054653', '0.50017639', '0.88736738', '0.26814297', '0.13955324'] model name: Sim_LAMMPS_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se'] representative atom coordinates = [[0.12234618 0.62546796 0.7650212 ]] spacegroup = 148 cell = [[11.0547, 0, 0], [-5.52735, 9.5736510312158, 0], [0, 0, 5.5293]] ========================================= Step Time Energy fmax BFGS: 0 16:12:30 -24.698663 4.403653 BFGS: 1 16:12:30 -28.436674 3.522534 BFGS: 2 16:12:30 -31.382574 2.807572 BFGS: 3 16:12:30 -33.700144 2.246805 BFGS: 4 16:12:31 -35.543180 1.832579 BFGS: 5 16:12:31 -37.058663 1.556509 BFGS: 6 16:12:32 -38.368113 1.376173 BFGS: 7 16:12:32 -39.379687 0.698850 BFGS: 8 16:12:32 -39.768739 0.819035 BFGS: 9 16:12:32 -40.075335 0.886927 BFGS: 10 16:12:32 -40.041301 0.663683 BFGS: 11 16:12:33 -40.155882 0.875100 BFGS: 12 16:12:33 -40.184258 0.862372 BFGS: 13 16:12:34 -40.199486 0.632281 BFGS: 14 16:12:35 -40.284440 0.598847 BFGS: 15 16:12:35 -40.348988 0.734523 BFGS: 16 16:12:35 -40.387635 0.680461 BFGS: 17 16:12:36 -40.420374 0.631299 BFGS: 18 16:12:36 -40.448816 0.582017 BFGS: 19 16:12:36 -40.474349 0.533767 BFGS: 20 16:12:37 -40.498098 0.487067 BFGS: 21 16:12:37 -40.520908 0.442263 BFGS: 22 16:12:38 -40.543163 0.390986 BFGS: 23 16:12:38 -40.565574 0.348003 BFGS: 24 16:12:38 -40.588206 0.306817 BFGS: 25 16:12:38 -40.611131 0.267434 BFGS: 26 16:12:39 -40.634995 0.237314 BFGS: 27 16:12:39 -40.658275 0.234547 BFGS: 28 16:12:39 -40.681046 0.227179 BFGS: 29 16:12:40 -40.703863 0.218024 BFGS: 30 16:12:40 -40.726805 0.206904 BFGS: 31 16:12:41 -40.748117 0.213093 BFGS: 32 16:12:41 -40.768249 0.225778 BFGS: 33 16:12:41 -40.786919 0.234947 BFGS: 34 16:12:41 -40.803839 0.240182 BFGS: 35 16:12:42 -40.820003 0.227435 BFGS: 36 16:12:42 -40.830748 0.202191 BFGS: 37 16:12:42 -40.847099 0.149643 BFGS: 38 16:12:43 -40.781012 0.503762 BFGS: 39 16:12:43 -40.853961 0.148770 BFGS: 40 16:12:43 -40.855866 0.200676 BFGS: 41 16:12:44 -40.859393 0.245714 BFGS: 42 16:12:44 -40.863274 0.138404 BFGS: 43 16:12:44 -40.866166 0.130382 BFGS: 44 16:12:45 -40.873255 0.137660 BFGS: 45 16:12:45 -40.880331 0.218586 BFGS: 46 16:12:45 -40.885982 0.047166 BFGS: 47 16:12:45 -40.887757 0.093223 BFGS: 48 16:12:45 -40.887798 0.053773 BFGS: 49 16:12:46 -40.888178 0.042234 BFGS: 50 16:12:46 -40.888616 0.022093 BFGS: 51 16:12:46 -40.888960 0.024971 BFGS: 52 16:12:46 -40.889016 0.020866 BFGS: 53 16:12:47 -40.889034 0.008379 BFGS: 54 16:12:47 -40.889035 0.001738 BFGS: 55 16:12:48 -40.889035 0.000072 BFGS: 56 16:12:48 -40.889035 0.000006 BFGS: 57 16:12:48 -40.889035 0.000000 BFGS: 58 16:12:49 -40.889035 0.000000 BFGS: 59 16:12:49 -40.889035 0.000000 BFGS: 60 16:12:49 -40.889035 0.000000 Minimization converged after 60 steps. Maximum force component: 2.7253999205297635e-09 eV/Angstrom Maximum stress component: 6.186550200367922e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.09258606 0.61969612 0.8315211 ] [0.38030388 0.47288994 0.8315211 ] [0.52711006 0.90741394 0.8315211 ] [0.75925273 0.95302946 0.16485443] [0.04697054 0.80622327 0.16485443] [0.19377673 0.24074727 0.16485443] [0.42591939 0.28636279 0.49818776] [0.71363721 0.1395566 0.49818776] [0.8604434 0.57408061 0.49818776] [0.90741394 0.38030388 0.1684789 ] [0.61969612 0.52711006 0.1684789 ] [0.47288994 0.09258606 0.1684789 ] [0.57408061 0.71363721 0.50181224] [0.28636279 0.8604434 0.50181224] [0.1395566 0.42591939 0.50181224] [0.24074727 0.04697054 0.83514557] [0.95302946 0.19377673 0.83514557] [0.80622327 0.75925273 0.83514557]] cellpar = Cell([[11.045281208703507, -1.2184790379213798e-13, -6.23096544897264e-17], [-5.522640604351649, 9.565494118680197, -1.2214201760698096e-16], [-3.150743668071418e-17, 2.949899216067942e-15, 5.114876863988059]]) forces = [[-2.72539992e-09 3.83681001e-10 1.86414588e-09] [ 1.03042247e-09 -2.55210607e-09 1.86414588e-09] [ 1.69497745e-09 2.16842507e-09 1.86414588e-09] [-2.72539992e-09 3.83681001e-10 1.86414588e-09] [ 1.03042247e-09 -2.55210607e-09 1.86414588e-09] [ 1.69497745e-09 2.16842507e-09 1.86414588e-09] [-2.72539992e-09 3.83681001e-10 1.86414588e-09] [ 1.03042247e-09 -2.55210607e-09 1.86414588e-09] [ 1.69497745e-09 2.16842507e-09 1.86414588e-09] [ 2.72539992e-09 -3.83681001e-10 -1.86414588e-09] [-1.03042247e-09 2.55210607e-09 -1.86414588e-09] [-1.69497745e-09 -2.16842507e-09 -1.86414588e-09] [ 2.72539992e-09 -3.83681001e-10 -1.86414588e-09] [-1.03042247e-09 2.55210607e-09 -1.86414588e-09] [-1.69497745e-09 -2.16842507e-09 -1.86414588e-09] [ 2.72539992e-09 -3.83681001e-10 -1.86414588e-09] [-1.03042247e-09 2.55210607e-09 -1.86414588e-09] [-1.69497745e-09 -2.16842507e-09 -1.86414588e-09]] stress = [-6.18655020e-12 -6.18655020e-12 3.34785290e-13 3.63603464e-27 -1.45086413e-29 -1.77556137e-27] energy per atom = -2.2716130802056447 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0