element(s): ['I', 'Li'] AFLOW prototype label: AB_hP4_186_b_b Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5674', '1.6257608', '0.875439', '0.499561'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['I', 'Li'] representative atom coordinates = [[0.33333333 0.66666667 0.375439 ] [0.33333333 0.66666667 0.999561 ]] spacegroup = 186 cell = [[4.5674, 0, 0], [-2.2837, 3.955484429245, 0], [0, 0, 7.4255]] ========================================= Step Time Energy fmax BFGS: 0 12:45:57 -13.622509 3.999106 BFGS: 1 12:45:58 -14.197381 3.873535 BFGS: 2 12:45:58 -14.744743 3.633531 BFGS: 3 12:45:58 -15.244233 3.277074 BFGS: 4 12:45:58 -15.673760 2.749531 BFGS: 5 12:45:58 -16.004543 2.025223 BFGS: 6 12:45:58 -16.205915 1.081753 BFGS: 7 12:45:58 -16.251857 0.420937 BFGS: 8 12:45:58 -16.257288 0.241785 BFGS: 9 12:45:59 -16.259451 0.287193 BFGS: 10 12:45:59 -16.287379 0.339367 BFGS: 11 12:45:59 -16.361437 0.996140 BFGS: 12 12:45:59 -16.397114 1.824538 BFGS: 13 12:45:59 -16.516949 1.660342 BFGS: 14 12:45:59 -16.637322 1.477388 BFGS: 15 12:45:59 -16.770283 1.411409 BFGS: 16 12:46:00 -16.925800 1.476279 BFGS: 17 12:46:00 -17.114760 1.642827 BFGS: 18 12:46:00 -17.346038 1.913382 BFGS: 19 12:46:00 -17.624582 2.277891 BFGS: 20 12:46:00 -17.950999 2.665372 BFGS: 21 12:46:00 -18.325650 3.064270 BFGS: 22 12:46:00 -18.745144 3.448273 BFGS: 23 12:46:01 -19.202900 3.723856 BFGS: 24 12:46:01 -19.690489 3.854652 BFGS: 25 12:46:01 -20.185880 3.630539 BFGS: 26 12:46:01 -20.653057 2.842800 BFGS: 27 12:46:01 -21.010175 1.282397 BFGS: 28 12:46:01 -21.044958 2.480778 BFGS: 29 12:46:02 -21.095082 0.375323 BFGS: 30 12:46:02 -21.097882 0.203451 BFGS: 31 12:46:02 -21.098697 0.122121 BFGS: 32 12:46:02 -21.099104 0.091151 BFGS: 33 12:46:02 -21.099196 0.021583 BFGS: 34 12:46:02 -21.099200 0.001999 BFGS: 35 12:46:03 -21.099201 0.000099 BFGS: 36 12:46:03 -21.099201 0.000005 BFGS: 37 12:46:03 -21.099201 0.000000 BFGS: 38 12:46:03 -21.099201 0.000000 Minimization converged after 38 steps. Maximum force component: 1.3330493701892066e-09 eV/Angstrom Maximum stress component: 9.773182395735962e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['I', 'I', 'Li', 'Li'] basis = [[0.33333333 0.66666667 0.4375 ] [0.66666666 0.33333334 0.9375 ] [0.33333333 0.66666667 0.9375 ] [0.66666666 0.33333334 0.4375 ]] cellpar = Cell([[4.426965006131993, 1.7986304346925026e-17, -1.402189124899527e-35], [-2.2134825030659964, 3.8338641569750385, -1.8916105676888486e-35], [-3.7517573542411675e-35, 1.9568947799624796e-35, 5.13648731727147]]) forces = [[ 7.27554088e-32 -1.26016065e-31 1.33304937e-09] [ 7.27554088e-32 -1.26016065e-31 1.33304937e-09] [ 1.16408654e-30 -5.07390910e-45 -1.33304883e-09] [-1.45510818e-31 2.52032129e-31 -1.33304883e-09]] stress = [ 6.21875717e-12 6.21875717e-12 9.77318240e-11 3.12959056e-34 -1.80686995e-34 1.52883725e-27] energy per atom = -5.274800134401545 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hP4_186_b_b, while relaxed is AB_hP4_194_c_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.