element(s): ['Hg', 'Te'] AFLOW prototype label: AB_hP6_152_a_b Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6566', '2.2328952', '0.35552537', '0.47219012'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Hg', 'Te'] representative atom coordinates = [[0.64447463 0. 0.33333333] [0.52780988 0. 0.83333333]] spacegroup = 152 cell = [[4.6566, 0, 0], [-2.3283, 4.0327338952626, 0], [0, 0, 10.3977]] ========================================= Step Time Energy fmax BFGS: 0 13:09:40 -6.382976 1.451415 BFGS: 1 13:09:40 -6.526155 1.402019 BFGS: 2 13:09:40 -6.843616 1.265596 BFGS: 3 13:09:40 -7.118830 1.106355 BFGS: 4 13:09:40 -7.347342 0.927795 BFGS: 5 13:09:40 -7.525380 0.733334 BFGS: 6 13:09:40 -7.650184 0.526684 BFGS: 7 13:09:40 -7.720747 0.313064 BFGS: 8 13:09:40 -7.741205 0.272704 BFGS: 9 13:09:40 -7.745744 0.281693 BFGS: 10 13:09:40 -7.786594 0.341430 BFGS: 11 13:09:40 -7.819026 0.368968 BFGS: 12 13:09:40 -7.840661 0.486984 BFGS: 13 13:09:40 -7.854731 0.601454 BFGS: 14 13:09:40 -7.864932 0.671909 BFGS: 15 13:09:40 -7.882430 0.745845 BFGS: 16 13:09:40 -7.900591 0.771926 BFGS: 17 13:09:40 -7.917389 0.737803 BFGS: 18 13:09:40 -7.930262 0.663574 BFGS: 19 13:09:40 -7.951220 0.494288 BFGS: 20 13:09:40 -7.971956 0.357196 BFGS: 21 13:09:40 -7.995387 0.203039 BFGS: 22 13:09:40 -8.010279 0.090021 BFGS: 23 13:09:40 -8.012135 0.081395 BFGS: 24 13:09:40 -8.012553 0.078180 BFGS: 25 13:09:40 -8.013148 0.089980 BFGS: 26 13:09:40 -8.014185 0.103109 BFGS: 27 13:09:40 -8.016674 0.117979 BFGS: 28 13:09:41 -8.020638 0.117164 BFGS: 29 13:09:41 -8.025466 0.085903 BFGS: 30 13:09:41 -8.029076 0.031944 BFGS: 31 13:09:41 -8.029445 0.004882 BFGS: 32 13:09:41 -8.029463 0.000584 BFGS: 33 13:09:41 -8.029463 0.000087 BFGS: 34 13:09:41 -8.029463 0.000007 BFGS: 35 13:09:41 -8.029463 0.000000 BFGS: 36 13:09:41 -8.029463 0.000000 BFGS: 37 13:09:41 -8.029463 0.000000 Minimization converged after 37 steps. Maximum force component: 5.373116577800347e-10 eV/Angstrom Maximum stress component: 2.606321521804148e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Hg', 'Hg', 'Hg', 'Te', 'Te', 'Te'] basis = [[5.00000000e-01 0.00000000e+00 3.33333330e-01] [1.44268253e-16 5.00000000e-01 6.66666663e-01] [5.00000000e-01 5.00000000e-01 9.99999997e-01] [5.00000000e-01 0.00000000e+00 8.33333330e-01] [4.80894175e-17 5.00000000e-01 1.66666663e-01] [5.00000000e-01 5.00000000e-01 4.99999997e-01]] cellpar = Cell([[4.617327809746266, 2.4767499353481946e-17, 3.909853244561911e-39], [-2.308663904873133, 3.9987231808406287, -4.0083878024273167e-38], [8.988015115030091e-39, 2.3310187185562736e-38, 10.183778951074938]]) forces = [[ 5.37311658e-10 2.88215753e-27 4.54983881e-49] [-2.68655829e-10 4.65325545e-10 3.24272315e-31] [-2.68655829e-10 -4.65325545e-10 4.20951815e-48] [-4.50263013e-10 -2.41548859e-27 -3.81272973e-49] [ 2.25131507e-10 -3.89939208e-10 -1.67366356e-31] [ 2.25131507e-10 3.89939208e-10 -8.36831779e-32]] stress = [-1.76259453e-11 -1.76259453e-11 -2.60632152e-11 3.54791561e-48 1.33877411e-48 -1.07815639e-27] energy per atom = -1.338243830766893 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hP6_152_a_b, while relaxed is AB_hP6_181_c_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.