element(s): ['Li'] AFLOW prototype label: A_cI16_220_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8469', '0.24794728'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li'] representative atom coordinates = [[0.24794728 0.24794728 0.24794728]] spacegroup = 220 cell = [[6.8469, 0, 0], [0, 6.8469, 0], [0, 0, 6.8469]] ========================================= Step Time Energy fmax BFGS: 0 13:04:22 -20.370833 2.297146 BFGS: 1 13:04:22 -20.594330 2.243319 BFGS: 2 13:04:22 -20.924774 2.162907 BFGS: 3 13:04:22 -21.243298 2.084387 BFGS: 4 13:04:22 -21.550183 2.007712 BFGS: 5 13:04:22 -21.845703 1.932840 BFGS: 6 13:04:22 -22.130124 1.859726 BFGS: 7 13:04:23 -22.404270 1.805972 BFGS: 8 13:04:23 -22.669739 1.734101 BFGS: 9 13:04:23 -22.924590 1.664219 BFGS: 10 13:04:23 -23.169092 1.596089 BFGS: 11 13:04:23 -23.403502 1.529658 BFGS: 12 13:04:23 -23.628071 1.464872 BFGS: 13 13:04:23 -23.843043 1.401682 BFGS: 14 13:04:23 -24.048654 1.340035 BFGS: 15 13:04:23 -24.245130 1.279883 BFGS: 16 13:04:24 -24.432692 1.221176 BFGS: 17 13:04:24 -24.611555 1.163867 BFGS: 18 13:04:24 -24.781924 1.107909 BFGS: 19 13:04:24 -24.943998 1.053256 BFGS: 20 13:04:24 -25.099319 1.011771 BFGS: 21 13:04:24 -25.247061 0.958271 BFGS: 22 13:04:24 -25.389471 0.929812 BFGS: 23 13:04:24 -25.524908 0.876247 BFGS: 24 13:04:24 -25.653586 0.835995 BFGS: 25 13:04:25 -25.775080 0.783904 BFGS: 26 13:04:25 -25.888869 0.733209 BFGS: 27 13:04:25 -25.995155 0.683844 BFGS: 28 13:04:25 -26.094134 0.635746 BFGS: 29 13:04:25 -26.185993 0.588856 BFGS: 30 13:04:25 -26.270907 0.543115 BFGS: 31 13:04:25 -26.349046 0.498469 BFGS: 32 13:04:25 -26.420570 0.454866 BFGS: 33 13:04:25 -26.485632 0.412257 BFGS: 34 13:04:25 -26.544379 0.370595 BFGS: 35 13:04:25 -26.596948 0.329837 BFGS: 36 13:04:25 -26.643474 0.289941 BFGS: 37 13:04:26 -26.684083 0.250868 BFGS: 38 13:04:26 -26.718896 0.212583 BFGS: 39 13:04:26 -26.748030 0.175050 BFGS: 40 13:04:26 -26.771595 0.138238 BFGS: 41 13:04:26 -26.789701 0.102118 BFGS: 42 13:04:26 -26.802450 0.066662 BFGS: 43 13:04:26 -26.809946 0.031847 BFGS: 44 13:04:26 -26.812302 0.011609 BFGS: 45 13:04:26 -26.812334 0.011498 BFGS: 46 13:04:26 -26.812793 0.009242 BFGS: 47 13:04:26 -26.813272 0.011112 BFGS: 48 13:04:26 -26.813797 0.008874 BFGS: 49 13:04:26 -26.813978 0.003236 BFGS: 50 13:04:26 -26.814001 0.000340 BFGS: 51 13:04:27 -26.814002 0.000025 BFGS: 52 13:04:27 -26.814002 0.000002 BFGS: 53 13:04:27 -26.814002 0.000000 BFGS: 54 13:04:27 -26.814002 0.000000 Minimization converged after 54 steps. Maximum force component: 1.4590838838190478e-10 eV/Angstrom Maximum stress component: 2.4373361109882825e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.82563563e-11 5.00000000e-01 1.00000000e+00] [1.00000000e+00 3.82562567e-11 5.00000000e-01] [5.00000000e-01 1.00000000e+00 3.82563147e-11] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 1.00000000e+00 1.00000000e+00] [5.00000000e-01 3.82561816e-11 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.82563143e-11] [3.82563563e-11 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[7.7797001929936265, 4.232455407791164e-33, 7.071577378776766e-33], [-1.3253795176453433e-32, 7.779700192993626, 5.0818788729920815e-19], [-7.067545461649028e-33, 5.081878872992254e-19, 7.7797001929936265]]) forces = [[ 1.45908388e-10 1.45908388e-10 1.45908388e-10] [-1.45908388e-10 -1.45908388e-10 1.45908388e-10] [-1.45908388e-10 1.45908388e-10 -1.45908388e-10] [ 1.45908388e-10 -1.45908388e-10 -1.45908388e-10] [ 1.45908388e-10 1.45908388e-10 1.45908388e-10] [-1.45908388e-10 -1.45908388e-10 1.45908388e-10] [ 1.45908388e-10 -1.45908388e-10 -1.45908388e-10] [-1.45908388e-10 1.45908388e-10 -1.45908388e-10] [ 1.45908388e-10 1.45908388e-10 1.45908388e-10] [-1.45908388e-10 -1.45908388e-10 1.45908388e-10] [-1.45908388e-10 1.45908388e-10 -1.45908388e-10] [ 1.45908388e-10 -1.45908388e-10 -1.45908388e-10] [ 1.45908388e-10 1.45908388e-10 1.45908388e-10] [-1.45908388e-10 -1.45908388e-10 1.45908388e-10] [ 1.45908388e-10 -1.45908388e-10 -1.45908388e-10] [-1.45908388e-10 1.45908388e-10 -1.45908388e-10]] stress = [-2.43733611e-11 -2.43733611e-11 -2.43733611e-11 -5.87107725e-31 4.24280919e-36 5.02617459e-55] energy per atom = -1.67587510111188 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_cI16_220_c, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.