element(s): ['Ce', 'Si'] AFLOW prototype label: AB5_oI12_71_a_bm Parameter names: ['a', 'b/a', 'c/a', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0115', '0.62756384', '1.5413957', '0.80220067', '0.32832974'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.80220067 0. 0.32832974]] spacegroup = 71 cell = [[6.0115, 0, 0], [0, 3.7726, 0], [0, 0, 9.2661]] ========================================= Step Time Energy fmax BFGS: 0 17:51:37 -189.644792 15.935214 BFGS: 1 17:51:37 -192.740056 15.932700 BFGS: 2 17:51:37 -194.844488 15.703186 BFGS: 3 17:51:38 -196.550880 15.347007 BFGS: 4 17:51:38 -198.023693 14.929671 BFGS: 5 17:51:38 -199.334828 14.479680 BFGS: 6 17:51:38 -200.522027 14.001646 BFGS: 7 17:51:38 -201.609097 13.519059 BFGS: 8 17:51:39 -202.611302 13.053219 BFGS: 9 17:51:39 -203.538343 12.586638 BFGS: 10 17:51:39 -204.400805 12.132022 BFGS: 11 17:51:39 -205.207233 11.691093 BFGS: 12 17:51:39 -205.965529 11.264264 BFGS: 13 17:51:39 -206.683292 10.874577 BFGS: 14 17:51:39 -207.367394 10.492614 BFGS: 15 17:51:39 -208.023883 10.116576 BFGS: 16 17:51:39 -208.657571 9.756600 BFGS: 17 17:51:39 -209.273465 9.411790 BFGS: 18 17:51:39 -209.876252 9.080965 BFGS: 19 17:51:39 -210.470164 8.775972 BFGS: 20 17:51:39 -211.059004 8.466088 BFGS: 21 17:51:39 -211.645612 8.180569 BFGS: 22 17:51:39 -212.231336 7.868699 BFGS: 23 17:51:39 -212.816586 7.546759 BFGS: 24 17:51:40 -213.403533 7.223066 BFGS: 25 17:51:40 -213.990130 6.866644 BFGS: 26 17:51:40 -214.576962 6.506358 BFGS: 27 17:51:41 -215.162433 6.099531 BFGS: 28 17:51:41 -215.746077 5.662701 BFGS: 29 17:51:41 -216.326592 5.828558 BFGS: 30 17:51:41 -216.903502 6.358736 BFGS: 31 17:51:41 -217.473598 6.885273 BFGS: 32 17:51:41 -218.034981 7.414436 BFGS: 33 17:51:41 -218.584049 7.934993 BFGS: 34 17:51:42 -219.117781 8.441157 BFGS: 35 17:51:42 -219.630965 8.932704 BFGS: 36 17:51:42 -220.117807 9.380843 BFGS: 37 17:51:42 -220.573211 9.799550 BFGS: 38 17:51:43 -220.987578 10.132602 BFGS: 39 17:51:43 -221.357690 10.439107 BFGS: 40 17:51:44 -221.669478 10.552020 BFGS: 41 17:51:44 -221.922768 10.688255 BFGS: 42 17:51:44 -222.098560 10.220399 BFGS: 43 17:51:44 -222.205362 10.234788 BFGS: 44 17:51:44 -222.336738 9.784295 BFGS: 45 17:51:44 -222.558781 9.317342 BFGS: 46 17:51:45 -222.885727 8.999110 BFGS: 47 17:51:45 -223.295576 8.814448 BFGS: 48 17:51:45 -223.784836 8.292449 BFGS: 49 17:51:45 -224.344848 7.365705 BFGS: 50 17:51:45 -224.970310 5.865496 BFGS: 51 17:51:45 -225.441085 4.169916 BFGS: 52 17:51:46 -225.700536 2.743537 BFGS: 53 17:51:46 -225.847890 1.529558 BFGS: 54 17:51:46 -225.925467 0.814144 BFGS: 55 17:51:46 -225.950634 0.581304 BFGS: 56 17:51:46 -225.957415 0.269229 BFGS: 57 17:51:46 -225.958918 0.047791 BFGS: 58 17:51:46 -225.959011 0.008353 BFGS: 59 17:51:46 -225.959015 0.002266 BFGS: 60 17:51:46 -225.959015 0.000736 BFGS: 61 17:51:46 -225.959015 0.000115 BFGS: 62 17:51:46 -225.959015 0.000026 BFGS: 63 17:51:46 -225.959015 0.000005 BFGS: 64 17:51:46 -225.959015 0.000001 BFGS: 65 17:51:46 -225.959015 0.000000 BFGS: 66 17:51:46 -225.959015 0.000000 BFGS: 67 17:51:46 -225.959015 0.000000 Minimization converged after 67 steps. Maximum force component: 3.406297713538136e-09 eV/Angstrom Maximum stress component: 1.8972069722151884e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0. 0.5 0.5 ] [0.5 0. 0. ] [0.83515533 0. 0.35919881] [0.16484467 0. 0.35919881] [0.16484467 1. 0.64080119] [0.83515533 1. 0.64080119] [0.33515533 0.5 0.85919881] [0.66484467 0.5 0.85919881] [0.66484467 0.5 0.14080119] [0.33515533 0.5 0.14080119]] cellpar = Cell([[6.468327501132259, -1.2687388977480623e-35, 6.102721963943599e-52], [1.7617471039255504e-35, 3.574048322778676, 6.828065712019633e-18], [9.412897873093466e-67, 4.3991627513295643e-16, 7.686688620892644]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.40629771e-09 -1.46330056e-25 -2.55682940e-09] [-3.40629771e-09 -1.46329351e-25 -2.55682940e-09] [-3.40629771e-09 1.46329879e-25 2.55682940e-09] [ 3.40629771e-09 1.46329527e-25 2.55682940e-09] [ 3.40629771e-09 -1.46330056e-25 -2.55682940e-09] [-3.40629771e-09 -1.46329351e-25 -2.55682940e-09] [-3.40629771e-09 1.46329791e-25 2.55682940e-09] [ 3.40629771e-09 1.46329703e-25 2.55682940e-09]] stress = [-1.33201678e-10 -1.89720697e-10 2.27296262e-11 -6.74686062e-28 -1.22055898e-49 2.13269146e-33] energy per atom = -18.829917912768845 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0