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 13:43:55 -11.870462 2.180303 BFGS: 1 13:43:55 -12.060350 2.088706 BFGS: 2 13:43:55 -12.349279 1.946373 BFGS: 3 13:43:55 -12.619181 1.809604 BFGS: 4 13:43:55 -12.870740 1.678143 BFGS: 5 13:43:56 -13.104595 1.551755 BFGS: 6 13:43:56 -13.321343 1.430233 BFGS: 7 13:43:56 -13.522688 1.348420 BFGS: 8 13:43:56 -13.708044 1.229617 BFGS: 9 13:43:56 -13.877783 1.116158 BFGS: 10 13:43:56 -14.032425 1.007772 BFGS: 11 13:43:56 -14.172479 0.904216 BFGS: 12 13:43:56 -14.298442 0.806208 BFGS: 13 13:43:56 -14.410803 0.716627 BFGS: 14 13:43:56 -14.510046 0.630186 BFGS: 15 13:43:56 -14.596645 0.546840 BFGS: 16 13:43:56 -14.671070 0.466548 BFGS: 17 13:43:56 -14.733786 0.389272 BFGS: 18 13:43:56 -14.785248 0.314971 BFGS: 19 13:43:57 -14.825906 0.243599 BFGS: 20 13:43:57 -14.856201 0.175107 BFGS: 21 13:43:57 -14.876560 0.109428 BFGS: 22 13:43:57 -14.887397 0.046468 BFGS: 23 13:43:57 -14.889523 0.007729 BFGS: 24 13:43:57 -14.889528 0.009183 BFGS: 25 13:43:57 -14.889532 0.009563 BFGS: 26 13:43:57 -14.889545 0.009927 BFGS: 27 13:43:57 -14.889560 0.008942 BFGS: 28 13:43:57 -14.889575 0.006370 BFGS: 29 13:43:57 -14.889583 0.005456 BFGS: 30 13:43:57 -14.889588 0.005091 BFGS: 31 13:43:57 -14.889595 0.003923 BFGS: 32 13:43:57 -14.889603 0.002562 BFGS: 33 13:43:57 -14.889609 0.001331 BFGS: 34 13:43:58 -14.889611 0.000358 BFGS: 35 13:43:58 -14.889611 0.000070 BFGS: 36 13:43:58 -14.889611 0.000006 BFGS: 37 13:43:58 -14.889611 0.000000 BFGS: 38 13:43:58 -14.889611 0.000000 BFGS: 39 13:43:58 -14.889611 0.000000 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