element(s): ['Cs', 'F', 'Li'] AFLOW prototype label: A2B5C3_oC20_38_ab_3a2b_2ab Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0523', '1.015448', '5.0705278', '0.26917809', '0.51254492', '0.91508802', '0.10931951', '0.42335504', '0.014038836', '0.6187733', '0.38955223', '0.78027616', '0.87714391'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'F', 'F', 'F', 'F', 'F', 'Li', 'Li', 'Li'] representative atom coordinates = [[0. 0. 0.26917809] [0.5 0. 0.6187733 ] [0. 0. 0.51254492] [0. 0. 0.91508802] [0. 0. 0.10931951] [0.5 0. 0.38955223] [0.5 0. 0.78027616] [0. 0. 0.42335504] [0. 0. 0.01403884] [0.5 0. 0.87714391]] spacegroup = 38 cell = [[4.0523, 0, 0], [0, 4.1149, 0], [0, 0, 20.5473]] ========================================= Step Time Energy fmax BFGS: 0 14:07:56 -67.696790 6.455502 BFGS: 1 14:07:56 -68.570794 2.685357 BFGS: 2 14:07:57 -69.175276 1.881354 BFGS: 3 14:07:57 -69.572447 1.598361 BFGS: 4 14:07:58 -69.787874 1.358524 BFGS: 5 14:07:59 -69.921516 1.153532 BFGS: 6 14:07:59 -70.032055 0.972316 BFGS: 7 14:08:00 -70.137564 0.887248 BFGS: 8 14:08:00 -70.235697 0.874122 BFGS: 9 14:08:01 -70.318159 0.752762 BFGS: 10 14:08:01 -70.378122 0.549890 BFGS: 11 14:08:02 -70.416412 0.505762 BFGS: 12 14:08:03 -70.439809 0.532141 BFGS: 13 14:08:04 -70.458484 0.412243 BFGS: 14 14:08:05 -70.476585 0.241062 BFGS: 15 14:08:06 -70.483622 0.218045 BFGS: 16 14:08:07 -70.488522 0.213421 BFGS: 17 14:08:08 -70.495032 0.194463 BFGS: 18 14:08:08 -70.505197 0.206649 BFGS: 19 14:08:09 -70.514388 0.213074 BFGS: 20 14:08:10 -70.520493 0.186158 BFGS: 21 14:08:11 -70.524064 0.154465 BFGS: 22 14:08:11 -70.527308 0.146627 BFGS: 23 14:08:12 -70.530970 0.159589 BFGS: 24 14:08:13 -70.535543 0.176616 BFGS: 25 14:08:13 -70.539087 0.171876 BFGS: 26 14:08:14 -70.542020 0.175348 BFGS: 27 14:08:15 -70.544718 0.190684 BFGS: 28 14:08:16 -70.547886 0.194173 BFGS: 29 14:08:17 -70.551784 0.184162 BFGS: 30 14:08:18 -70.556949 0.187324 BFGS: 31 14:08:18 -70.561696 0.119953 BFGS: 32 14:08:19 -70.564543 0.089438 BFGS: 33 14:08:20 -70.565846 0.086404 BFGS: 34 14:08:21 -70.566726 0.090492 BFGS: 35 14:08:21 -70.567900 0.094487 BFGS: 36 14:08:22 -70.569389 0.093877 BFGS: 37 14:08:23 -70.571141 0.137707 BFGS: 38 14:08:24 -70.573132 0.141045 BFGS: 39 14:08:24 -70.575604 0.100830 BFGS: 40 14:08:25 -70.578634 0.144317 BFGS: 41 14:08:26 -70.580922 0.123462 BFGS: 42 14:08:26 -70.581894 0.054129 BFGS: 43 14:08:27 -70.582097 0.022421 BFGS: 44 14:08:28 -70.582140 0.015368 BFGS: 45 14:08:28 -70.582160 0.006605 BFGS: 46 14:08:29 -70.582166 0.004621 BFGS: 47 14:08:30 -70.582166 0.001589 BFGS: 48 14:08:30 -70.582166 0.000594 BFGS: 49 14:08:31 -70.582166 0.000198 BFGS: 50 14:08:31 -70.582166 0.000025 BFGS: 51 14:08:32 -70.582166 0.000008 BFGS: 52 14:08:32 -70.582166 0.000002 BFGS: 53 14:08:33 -70.582166 0.000000 BFGS: 54 14:08:33 -70.582166 0.000000 BFGS: 55 14:08:34 -70.582166 0.000000 BFGS: 56 14:08:34 -70.582166 0.000000 Minimization converged after 56 steps. Maximum force component: 7.382211619777479e-09 eV/Angstrom Maximum stress component: 1.2233294556892515e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0. 0. 0.27089714] [0. 0.5 0.77089714] [0.5 0. 0.62631341] [0.5 0.5 0.12631341] [0. 0. 0.51937115] [0. 0.5 0.01937115] [0. 0. 0.88952318] [0. 0.5 0.38952318] [0. 0. 0.12441683] [0. 0.5 0.62441683] [0.5 0. 0.38389092] [0.5 0.5 0.88389092] [0.5 0. 0.77224383] [0.5 0.5 0.27224383] [0. 0. 0.42387551] [0. 0.5 0.92387551] [0. 0. 0.0260267 ] [0. 0.5 0.5260267 ] [0.5 0. 0.87271136] [0.5 0.5 0.37271136]] cellpar = Cell([4.132268294708147, 4.201121117179318, 20.579345388976794]) forces = [[ 0.00000000e+00 0.00000000e+00 -3.80248111e-09] [ 0.00000000e+00 0.00000000e+00 -3.80248111e-09] [ 0.00000000e+00 0.00000000e+00 1.44814273e-10] [ 0.00000000e+00 0.00000000e+00 1.44814273e-10] [ 0.00000000e+00 0.00000000e+00 1.21030518e-09] [ 0.00000000e+00 0.00000000e+00 1.21030518e-09] [ 0.00000000e+00 0.00000000e+00 4.08785367e-10] [ 0.00000000e+00 0.00000000e+00 4.08785367e-10] [ 0.00000000e+00 0.00000000e+00 -3.22293048e-09] [ 0.00000000e+00 0.00000000e+00 -3.22293048e-09] [ 0.00000000e+00 0.00000000e+00 -4.26751766e-10] [ 0.00000000e+00 0.00000000e+00 -4.26751766e-10] [ 0.00000000e+00 0.00000000e+00 -2.81537117e-09] [ 0.00000000e+00 0.00000000e+00 -2.81537117e-09] [ 0.00000000e+00 0.00000000e+00 -1.52878415e-09] [ 0.00000000e+00 0.00000000e+00 -1.52878415e-09] [ 0.00000000e+00 0.00000000e+00 7.38221162e-09] [ 0.00000000e+00 0.00000000e+00 7.38221162e-09] [ 0.00000000e+00 0.00000000e+00 2.65020164e-09] [ 0.00000000e+00 0.00000000e+00 2.65020164e-09]] stress = [ 1.24320532e-11 -4.34312642e-11 1.22332946e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.5291083225448134 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0