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_000 ==== 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 13:25:08 -67.696790 6.4555 BFGS: 1 13:25:08 -68.570794 2.6854 BFGS: 2 13:25:08 -69.175276 1.8814 BFGS: 3 13:25:08 -69.572447 1.5984 BFGS: 4 13:25:08 -69.787874 1.3585 BFGS: 5 13:25:08 -69.921516 1.1535 BFGS: 6 13:25:09 -70.032055 0.9723 BFGS: 7 13:25:09 -70.137564 0.8872 BFGS: 8 13:25:09 -70.235697 0.8741 BFGS: 9 13:25:09 -70.318159 0.7528 BFGS: 10 13:25:09 -70.378122 0.5499 BFGS: 11 13:25:09 -70.416412 0.5058 BFGS: 12 13:25:09 -70.439809 0.5321 BFGS: 13 13:25:09 -70.458484 0.4122 BFGS: 14 13:25:10 -70.476585 0.2411 BFGS: 15 13:25:10 -70.483622 0.2180 BFGS: 16 13:25:10 -70.488522 0.2134 BFGS: 17 13:25:10 -70.495032 0.1945 BFGS: 18 13:25:10 -70.505197 0.2066 BFGS: 19 13:25:11 -70.514388 0.2131 BFGS: 20 13:25:11 -70.520493 0.1862 BFGS: 21 13:25:11 -70.524064 0.1545 BFGS: 22 13:25:11 -70.527308 0.1466 BFGS: 23 13:25:12 -70.530970 0.1596 BFGS: 24 13:25:12 -70.535543 0.1766 BFGS: 25 13:25:13 -70.539087 0.1719 BFGS: 26 13:25:13 -70.542020 0.1753 BFGS: 27 13:25:13 -70.544718 0.1907 BFGS: 28 13:25:13 -70.547886 0.1942 BFGS: 29 13:25:14 -70.551784 0.1842 BFGS: 30 13:25:14 -70.556949 0.1873 BFGS: 31 13:25:14 -70.561696 0.1200 BFGS: 32 13:25:14 -70.564543 0.0894 BFGS: 33 13:25:14 -70.565846 0.0864 BFGS: 34 13:25:15 -70.566726 0.0905 BFGS: 35 13:25:15 -70.567900 0.0945 BFGS: 36 13:25:15 -70.569389 0.0939 BFGS: 37 13:25:16 -70.571141 0.1377 BFGS: 38 13:25:16 -70.573132 0.1410 BFGS: 39 13:25:16 -70.575604 0.1008 BFGS: 40 13:25:16 -70.578634 0.1443 BFGS: 41 13:25:16 -70.580922 0.1235 BFGS: 42 13:25:16 -70.581894 0.0541 BFGS: 43 13:25:17 -70.582097 0.0224 BFGS: 44 13:25:17 -70.582140 0.0154 BFGS: 45 13:25:17 -70.582160 0.0066 BFGS: 46 13:25:17 -70.582166 0.0046 BFGS: 47 13:25:18 -70.582166 0.0016 BFGS: 48 13:25:18 -70.582166 0.0006 BFGS: 49 13:25:18 -70.582166 0.0002 BFGS: 50 13:25:18 -70.582166 0.0000 BFGS: 51 13:25:18 -70.582166 0.0000 BFGS: 52 13:25:18 -70.582166 0.0000 BFGS: 53 13:25:18 -70.582166 0.0000 BFGS: 54 13:25:19 -70.582166 0.0000 BFGS: 55 13:25:19 -70.582166 0.0000 BFGS: 56 13:25:19 -70.582166 0.0000 Minimization converged after 56 steps. Maximum force component: 7.3822068319406844e-09 eV/Angstrom Maximum stress component: 1.2233260343414664e-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([4.1322682947081475, 4.201121117179318, 20.579345388976794]) forces = [[ 0.00000000e+00 0.00000000e+00 -3.80250365e-09] [ 0.00000000e+00 0.00000000e+00 -3.80250365e-09] [ 0.00000000e+00 0.00000000e+00 1.44825179e-10] [ 0.00000000e+00 0.00000000e+00 1.44825179e-10] [ 0.00000000e+00 0.00000000e+00 1.21025633e-09] [ 0.00000000e+00 0.00000000e+00 1.21025633e-09] [ 0.00000000e+00 0.00000000e+00 4.08787920e-10] [ 0.00000000e+00 0.00000000e+00 4.08787920e-10] [ 0.00000000e+00 0.00000000e+00 -3.22291793e-09] [ 0.00000000e+00 0.00000000e+00 -3.22291793e-09] [ 0.00000000e+00 0.00000000e+00 -4.26710070e-10] [ 0.00000000e+00 0.00000000e+00 -4.26710070e-10] [ 0.00000000e+00 0.00000000e+00 -2.81537245e-09] [ 0.00000000e+00 0.00000000e+00 -2.81537245e-09] [ 0.00000000e+00 0.00000000e+00 -1.52877844e-09] [ 0.00000000e+00 0.00000000e+00 -1.52877844e-09] [ 0.00000000e+00 0.00000000e+00 7.38220683e-09] [ 0.00000000e+00 0.00000000e+00 7.38220683e-09] [ 0.00000000e+00 0.00000000e+00 2.65020539e-09] [ 0.00000000e+00 0.00000000e+00 2.65020539e-09]] stress = [ 1.24321891e-11 -4.34310400e-11 1.22332603e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.5291083225448157 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0