element(s): ['Cl', 'Cs', 'Li'] AFLOW prototype label: A3BC2_oI12_71_af_b_e Parameter names: ['a', 'b/a', 'c/a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.5809', '0.41664746', '0.36491825', '0.8088231', '0.77028491'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cs', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0.27028491 0.5 0. ] [0. 0.5 0.5 ] [0.8088231 0. 0. ]] spacegroup = 71 cell = [[12.5809, 0, 0], [0, 4.591, 0], [0, 0, 5.2418]] ========================================= Step Time Energy fmax BFGS: 0 13:06:13 -40.525211 1.586657 BFGS: 1 13:06:13 -40.697174 1.513294 BFGS: 2 13:06:13 -41.038584 1.423204 BFGS: 3 13:06:13 -41.326152 1.282934 BFGS: 4 13:06:13 -41.561466 1.094887 BFGS: 5 13:06:14 -41.743168 0.887873 BFGS: 6 13:06:14 -41.865797 0.686130 BFGS: 7 13:06:14 -41.925510 0.464730 BFGS: 8 13:06:14 -41.940569 0.326661 BFGS: 9 13:06:14 -41.950760 0.257057 BFGS: 10 13:06:15 -41.964510 0.213031 BFGS: 11 13:06:15 -41.967152 0.178674 BFGS: 12 13:06:15 -41.969344 0.155109 BFGS: 13 13:06:15 -41.971460 0.118029 BFGS: 14 13:06:16 -41.974095 0.130927 BFGS: 15 13:06:16 -41.976579 0.141690 BFGS: 16 13:06:16 -41.979888 0.130810 BFGS: 17 13:06:17 -41.984592 0.175499 BFGS: 18 13:06:17 -41.989881 0.148952 BFGS: 19 13:06:17 -41.993354 0.099020 BFGS: 20 13:06:18 -41.995733 0.029011 BFGS: 21 13:06:18 -41.995768 0.023246 BFGS: 22 13:06:18 -41.995794 0.020697 BFGS: 23 13:06:18 -41.995827 0.022091 BFGS: 24 13:06:18 -41.995877 0.017535 BFGS: 25 13:06:18 -41.995908 0.007810 BFGS: 26 13:06:19 -41.995916 0.001605 BFGS: 27 13:06:19 -41.995917 0.000236 BFGS: 28 13:06:19 -41.995917 0.000021 BFGS: 29 13:06:19 -41.995917 0.000001 BFGS: 30 13:06:20 -41.995917 0.000000 BFGS: 31 13:06:20 -41.995917 0.000000 BFGS: 32 13:06:20 -41.995917 0.000000 Minimization converged after 32 steps. Maximum force component: 1.2530525871469812e-09 eV/Angstrom Maximum stress component: 9.744262378853787e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.85944744e-01 5.00000000e-01 0.00000000e+00] [7.14055256e-01 5.00000000e-01 0.00000000e+00] [7.85944744e-01 1.41060757e-37 5.00000000e-01] [2.14055256e-01 9.40399068e-38 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [8.04283761e-01 4.40810382e-37 0.00000000e+00] [1.95716239e-01 4.46687853e-37 4.77544692e-38] [3.04283761e-01 5.00000000e-01 5.00000000e-01] [6.95716239e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[12.370968371087557, 0.0, 0.0], [0.0, 4.371110326032415, -2.8392381131123967e-37], [0.0, 1.0175553744785018e-37, 5.137868701100908]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.25305259e-09 0.00000000e+00 0.00000000e+00] [-1.25305259e-09 0.00000000e+00 0.00000000e+00] [ 1.25305259e-09 0.00000000e+00 0.00000000e+00] [-1.25305259e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.53490475e-10 0.00000000e+00 0.00000000e+00] [-6.53490475e-10 0.00000000e+00 0.00000000e+00] [ 6.53490475e-10 0.00000000e+00 0.00000000e+00] [-6.53490475e-10 0.00000000e+00 0.00000000e+00]] stress = [ 5.42309120e-11 -9.74426238e-11 -6.15797397e-11 -6.86049896e-35 0.00000000e+00 0.00000000e+00] energy per atom = -3.499659738072191 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0