element(s): ['Li'] AFLOW prototype label: A_oP6_51_ak Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8644', '1.0712434', '0.49788555', '0.30413694', '0.51007836'] model name: MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.30413694 0.51007836]] spacegroup = 51 cell = [[5.8644, 0, 0], [0, 6.2822, 0], [0, 0, 2.9198]] ========================================= Step Time Energy fmax BFGS: 0 17:04:38 -9.363430 0.7715 BFGS: 1 17:04:38 -9.380312 0.7599 BFGS: 2 17:04:38 -9.452971 0.7080 BFGS: 3 17:04:38 -9.519513 0.6575 BFGS: 4 17:04:38 -9.580195 0.6082 BFGS: 5 17:04:38 -9.635268 0.5603 BFGS: 6 17:04:38 -9.684974 0.5138 BFGS: 7 17:04:38 -9.729548 0.4687 BFGS: 8 17:04:38 -9.769216 0.4251 BFGS: 9 17:04:38 -9.804201 0.3828 BFGS: 10 17:04:38 -9.834720 0.3420 BFGS: 11 17:04:38 -9.860984 0.3025 BFGS: 12 17:04:38 -9.883205 0.2645 BFGS: 13 17:04:38 -9.901592 0.2277 BFGS: 14 17:04:38 -9.916360 0.1923 BFGS: 15 17:04:38 -9.927730 0.1583 BFGS: 16 17:04:38 -9.935950 0.1256 BFGS: 17 17:04:38 -9.941317 0.0993 BFGS: 18 17:04:38 -9.944279 0.0978 BFGS: 19 17:04:38 -9.945572 0.0936 BFGS: 20 17:04:38 -9.947551 0.0833 BFGS: 21 17:04:38 -9.951656 0.0807 BFGS: 22 17:04:38 -9.956396 0.0697 BFGS: 23 17:04:38 -9.959062 0.0475 BFGS: 24 17:04:38 -9.959643 0.0369 BFGS: 25 17:04:38 -9.959803 0.0426 BFGS: 26 17:04:38 -9.959949 0.0458 BFGS: 27 17:04:38 -9.960323 0.0502 BFGS: 28 17:04:38 -9.961204 0.0548 BFGS: 29 17:04:38 -9.963106 0.0558 BFGS: 30 17:04:38 -9.965564 0.0474 BFGS: 31 17:04:38 -9.967416 0.0351 BFGS: 32 17:04:38 -9.968803 0.0210 BFGS: 33 17:04:38 -9.969564 0.0059 BFGS: 34 17:04:38 -9.969642 0.0034 BFGS: 35 17:04:38 -9.969645 0.0033 BFGS: 36 17:04:38 -9.969646 0.0032 BFGS: 37 17:04:38 -9.969648 0.0032 BFGS: 38 17:04:38 -9.969654 0.0030 BFGS: 39 17:04:38 -9.969665 0.0027 BFGS: 40 17:04:38 -9.969685 0.0022 BFGS: 41 17:04:38 -9.969707 0.0014 BFGS: 42 17:04:38 -9.969718 0.0007 BFGS: 43 17:04:38 -9.969720 0.0002 BFGS: 44 17:04:38 -9.969720 0.0002 BFGS: 45 17:04:38 -9.969720 0.0001 BFGS: 46 17:04:38 -9.969720 0.0001 BFGS: 47 17:04:38 -9.969720 0.0001 BFGS: 48 17:04:38 -9.969720 0.0001 BFGS: 49 17:04:38 -9.969720 0.0001 BFGS: 50 17:04:38 -9.969720 0.0000 BFGS: 51 17:04:38 -9.969720 0.0000 BFGS: 52 17:04:38 -9.969720 0.0000 BFGS: 53 17:04:38 -9.969720 0.0000 BFGS: 54 17:04:38 -9.969720 0.0000 BFGS: 55 17:04:38 -9.969720 0.0000 Minimization converged after 55 steps. Maximum force component: 1.126416541049266e-09 eV/Angstrom Maximum stress component: 3.188473454630062e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0. 0. 0. ] [0.5 0. 0. ] [0.25 0.2967815 0.5 ] [0.25 0.7032185 0.5 ] [0.75 0.2967815 0.5 ] [0.75 0.7032185 0.5 ]] cellpar = Cell([[6.266530382867904, 2.3680896896846147e-36, 0.0], [-4.9511680456812414e-36, 7.508637199456031, 0.0], [0.0, 0.0, 3.13326519061044]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.68153860e-46 -2.55011811e-10 -1.12641654e-09] [-1.68153860e-46 2.55011811e-10 -1.12641654e-09] [ 1.68153860e-46 -2.55011811e-10 1.12641654e-09] [-1.68153860e-46 2.55011811e-10 1.12641654e-09]] stress = [-5.65204353e-12 2.06073726e-11 -3.18847345e-11 0.00000000e+00 0.00000000e+00 -2.32360314e-47] energy per atom = -1.6616199470276778 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP6_51_ak, while relaxed is A_tP3_123_ah. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.