element(s): ['Li'] AFLOW prototype label: A_hR3_166_ac Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0652442', '7.313745', '0.77781729'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.77781729]] spacegroup = 166 cell = [[3.0652, 0, 0], [-1.5326, 2.6545410676801, 0], [0, 0, 22.4184]] ========================================= Step Time Energy fmax BFGS: 0 15:58:18 -11.870462 2.1803 BFGS: 1 15:58:18 -12.060350 2.0887 BFGS: 2 15:58:18 -12.349279 1.9464 BFGS: 3 15:58:18 -12.619181 1.8096 BFGS: 4 15:58:18 -12.870740 1.6781 BFGS: 5 15:58:18 -13.104595 1.5518 BFGS: 6 15:58:18 -13.321343 1.4302 BFGS: 7 15:58:18 -13.522688 1.3484 BFGS: 8 15:58:18 -13.708044 1.2296 BFGS: 9 15:58:18 -13.877783 1.1162 BFGS: 10 15:58:18 -14.032425 1.0078 BFGS: 11 15:58:19 -14.172479 0.9042 BFGS: 12 15:58:19 -14.298442 0.8062 BFGS: 13 15:58:19 -14.410803 0.7166 BFGS: 14 15:58:19 -14.510046 0.6302 BFGS: 15 15:58:19 -14.596645 0.5468 BFGS: 16 15:58:19 -14.671070 0.4665 BFGS: 17 15:58:19 -14.733786 0.3893 BFGS: 18 15:58:19 -14.785248 0.3150 BFGS: 19 15:58:19 -14.825906 0.2436 BFGS: 20 15:58:19 -14.856201 0.1751 BFGS: 21 15:58:19 -14.876560 0.1094 BFGS: 22 15:58:19 -14.887397 0.0465 BFGS: 23 15:58:19 -14.889523 0.0077 BFGS: 24 15:58:19 -14.889528 0.0092 BFGS: 25 15:58:19 -14.889532 0.0096 BFGS: 26 15:58:20 -14.889545 0.0099 BFGS: 27 15:58:20 -14.889560 0.0089 BFGS: 28 15:58:20 -14.889575 0.0064 BFGS: 29 15:58:20 -14.889583 0.0055 BFGS: 30 15:58:20 -14.889588 0.0051 BFGS: 31 15:58:20 -14.889595 0.0039 BFGS: 32 15:58:20 -14.889603 0.0026 BFGS: 33 15:58:20 -14.889609 0.0013 BFGS: 34 15:58:20 -14.889611 0.0004 BFGS: 35 15:58:20 -14.889611 0.0001 BFGS: 36 15:58:20 -14.889611 0.0000 BFGS: 37 15:58:20 -14.889611 0.0000 BFGS: 38 15:58:20 -14.889611 0.0000 BFGS: 39 15:58:20 -14.889611 0.0000 Minimization converged after 39 steps. Maximum force component: 1.0053832432375961e-09 eV/Angstrom Maximum stress component: 1.0215449486581594e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[4.53663498e-33 9.15886685e-33 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.12690939e-16 1.58939685e-30 7.77856230e-01] [3.21900509e-17 6.29136255e-31 2.22143770e-01] [6.66666667e-01 3.33333333e-01 1.11189563e-01] [6.66666667e-01 3.33333333e-01 5.55477104e-01] [3.33333333e-01 6.66666667e-01 4.44522896e-01] [3.33333333e-01 6.66666667e-01 8.88810437e-01]] cellpar = Cell([[3.438655774843877, 1.1921332427988313e-16, -6.243228984237352e-16], [-1.7193278874219389, 2.9779632558848603, 6.278236640059963e-16], [-5.075847052314778e-15, 2.6725414507667254e-15, 25.167387732705116]]) forces = [[ 1.17735291e-33 6.11770518e-33 4.30850006e-31] [-7.06411747e-33 8.15694024e-33 -6.89360009e-32] [ 1.17735291e-33 6.11770518e-33 4.13616006e-31] [-2.02769227e-25 1.06762312e-25 1.00538324e-09] [ 2.02769220e-25 -1.06762308e-25 -1.00538324e-09] [-2.02769221e-25 1.06762310e-25 1.00538324e-09] [ 2.02769221e-25 -1.06762310e-25 -1.00538324e-09] [-2.02769229e-25 1.06762316e-25 1.00538324e-09] [ 2.02769221e-25 -1.06762306e-25 -1.00538324e-09]] stress = [-1.02154495e-10 -1.02154495e-10 9.43176608e-11 4.02795499e-25 -6.99668157e-25 -6.23998786e-26] energy per atom = -1.654401234475202 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0