element(s): ['Cs'] AFLOW prototype label: A_oP4_62_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.8341', '0.7224781', '0.50089071', '0.87502512', '0.74006122'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs'] representative atom coordinates = [[0.87502512 0.25 0.74006122]] spacegroup = 62 cell = [[10.8341, 0, 0], [0, 7.8274, 0], [0, 0, 5.4267]] ========================================= Step Time Energy fmax BFGS: 0 14:05:58 -0.308297 0.604160 BFGS: 1 14:05:58 -0.323511 0.625256 BFGS: 2 14:05:58 -0.422433 0.752366 BFGS: 3 14:05:58 -0.540545 0.884654 BFGS: 4 14:05:59 -0.678482 1.017096 BFGS: 5 14:05:59 -0.836139 1.144112 BFGS: 6 14:05:59 -1.012592 1.259959 BFGS: 7 14:06:00 -1.206073 1.366296 BFGS: 8 14:06:00 -1.413987 1.459414 BFGS: 9 14:06:00 -1.632973 1.527680 BFGS: 10 14:06:00 -1.858971 1.566580 BFGS: 11 14:06:00 -2.087272 1.571931 BFGS: 12 14:06:00 -2.312517 1.539348 BFGS: 13 14:06:01 -2.528684 1.463385 BFGS: 14 14:06:01 -2.727340 1.337571 BFGS: 15 14:06:01 -2.900262 1.152781 BFGS: 16 14:06:02 -3.038121 0.896735 BFGS: 17 14:06:02 -3.129780 0.553774 BFGS: 18 14:06:02 -3.163375 0.117780 BFGS: 19 14:06:03 -3.163816 0.107396 BFGS: 20 14:06:03 -3.170091 0.074391 BFGS: 21 14:06:03 -3.170640 0.043092 BFGS: 22 14:06:03 -3.170852 0.056891 BFGS: 23 14:06:03 -3.171136 0.069247 BFGS: 24 14:06:03 -3.171719 0.070106 BFGS: 25 14:06:03 -3.172338 0.068026 BFGS: 26 14:06:04 -3.172712 0.066576 BFGS: 27 14:06:04 -3.172853 0.050869 BFGS: 28 14:06:04 -3.172968 0.039883 BFGS: 29 14:06:04 -3.173153 0.045361 BFGS: 30 14:06:04 -3.173382 0.036507 BFGS: 31 14:06:04 -3.173532 0.015709 BFGS: 32 14:06:04 -3.173568 0.005004 BFGS: 33 14:06:04 -3.173570 0.000585 BFGS: 34 14:06:04 -3.173570 0.000413 BFGS: 35 14:06:04 -3.173570 0.000401 BFGS: 36 14:06:05 -3.173570 0.000321 BFGS: 37 14:06:05 -3.173570 0.000330 BFGS: 38 14:06:05 -3.173570 0.000221 BFGS: 39 14:06:05 -3.173570 0.000063 BFGS: 40 14:06:05 -3.173570 0.000005 BFGS: 41 14:06:05 -3.173570 0.000000 BFGS: 42 14:06:05 -3.173570 0.000000 BFGS: 43 14:06:05 -3.173570 0.000000 Minimization converged after 43 steps. Maximum force component: 1.8663276975835859e-10 eV/Angstrom Maximum stress component: 1.0761041572435047e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs'] basis = [[0.875 0.25 0.75 ] [0.625 0.75 0.25 ] [0.125 0.75 0.25 ] [0.375 0.25 0.75 ]] cellpar = Cell([[8.61078431619002, -1.1412707385045303e-35, 0.0], [-9.315053589341688e-37, 6.088743981506339, 0.0], [0.0, 0.0, 4.305392157824996]]) forces = [[ 5.79078236e-11 -1.50099128e-31 -1.86632770e-10] [-5.79078236e-11 1.50099128e-31 -1.86632770e-10] [-5.79078236e-11 -1.50099128e-31 1.86632770e-10] [ 5.79078236e-11 -1.50099128e-31 1.86632770e-10]] stress = [ 4.47860856e-12 3.80162015e-12 -1.07610416e-11 0.00000000e+00 0.00000000e+00 2.35098596e-34] energy per atom = -0.793392469422732 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP4_62_c, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.