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: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== 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 16:11:11 -38.392460 1.409429 BFGS: 1 16:11:11 -38.481934 1.243737 BFGS: 2 16:11:11 -38.601527 0.934542 BFGS: 3 16:11:11 -38.639308 0.742695 BFGS: 4 16:11:11 -38.664560 0.652757 BFGS: 5 16:11:11 -38.700425 0.574599 BFGS: 6 16:11:11 -38.738594 0.516428 BFGS: 7 16:11:11 -38.778032 0.470507 BFGS: 8 16:11:11 -38.817793 0.465400 BFGS: 9 16:11:11 -38.857189 0.453353 BFGS: 10 16:11:11 -38.895856 0.437821 BFGS: 11 16:11:12 -38.933756 0.468036 BFGS: 12 16:11:12 -38.971122 0.544524 BFGS: 13 16:11:12 -39.008363 0.624175 BFGS: 14 16:11:12 -39.045799 0.704842 BFGS: 15 16:11:12 -39.082595 0.777706 BFGS: 16 16:11:12 -39.174975 1.015768 BFGS: 17 16:11:12 -39.298738 1.202353 BFGS: 18 16:11:12 -39.425406 1.297402 BFGS: 19 16:11:12 -39.555542 1.395012 BFGS: 20 16:11:12 -39.674079 1.330174 BFGS: 21 16:11:12 -39.779214 1.276150 BFGS: 22 16:11:12 -39.853813 1.228509 BFGS: 23 16:11:12 -39.920983 1.299916 BFGS: 24 16:11:12 -39.974685 1.247260 BFGS: 25 16:11:12 -40.026097 1.181988 BFGS: 26 16:11:12 -40.074242 1.108688 BFGS: 27 16:11:12 -40.119112 1.029444 BFGS: 28 16:11:12 -40.161312 0.945063 BFGS: 29 16:11:12 -40.201837 0.855626 BFGS: 30 16:11:12 -40.241975 0.760711 BFGS: 31 16:11:12 -40.283295 0.659489 BFGS: 32 16:11:12 -40.321917 0.679082 BFGS: 33 16:11:12 -40.359464 0.710424 BFGS: 34 16:11:12 -40.396841 0.733388 BFGS: 35 16:11:12 -40.434428 0.748794 BFGS: 36 16:11:12 -40.472268 0.757549 BFGS: 37 16:11:12 -40.510216 0.760556 BFGS: 38 16:11:12 -40.548032 0.758657 BFGS: 39 16:11:12 -40.585441 0.752619 BFGS: 40 16:11:12 -40.622171 0.743121 BFGS: 41 16:11:12 -40.657974 0.730745 BFGS: 42 16:11:12 -40.698272 0.999180 BFGS: 43 16:11:12 -40.755913 0.981900 BFGS: 44 16:11:12 -40.806790 0.980475 BFGS: 45 16:11:12 -40.855484 0.987860 BFGS: 46 16:11:12 -40.903312 0.996839 BFGS: 47 16:11:12 -40.950910 1.015723 BFGS: 48 16:11:12 -40.999126 1.044052 BFGS: 49 16:11:12 -41.047595 1.081464 BFGS: 50 16:11:12 -41.097375 1.127996 BFGS: 51 16:11:12 -41.149451 1.184153 BFGS: 52 16:11:12 -41.204845 1.250595 BFGS: 53 16:11:12 -41.264649 1.327886 BFGS: 54 16:11:12 -41.328241 1.413725 BFGS: 55 16:11:12 -41.394789 1.504684 BFGS: 56 16:11:12 -41.464702 1.598629 BFGS: 57 16:11:12 -41.538266 1.693059 BFGS: 58 16:11:12 -41.615617 1.785114 BFGS: 59 16:11:12 -41.696738 1.871614 BFGS: 60 16:11:12 -41.781450 1.949124 BFGS: 61 16:11:12 -41.869434 2.014053 BFGS: 62 16:11:12 -41.960254 2.062784 BFGS: 63 16:11:12 -42.053415 2.091828 BFGS: 64 16:11:12 -42.148497 2.098069 BFGS: 65 16:11:12 -42.228669 2.059634 BFGS: 66 16:11:12 -42.313150 2.045232 BFGS: 67 16:11:12 -42.396309 2.012688 BFGS: 68 16:11:12 -42.472556 1.975814 BFGS: 69 16:11:12 -42.544174 1.933762 BFGS: 70 16:11:12 -42.611667 1.888038 BFGS: 71 16:11:12 -42.675585 1.839004 BFGS: 72 16:11:12 -42.736237 1.787079 BFGS: 73 16:11:12 -42.793857 1.732444 BFGS: 74 16:11:12 -42.848593 1.675255 BFGS: 75 16:11:12 -42.900545 1.615590 BFGS: 76 16:11:13 -42.949774 1.553510 BFGS: 77 16:11:13 -42.996311 1.489044 BFGS: 78 16:11:13 -43.040168 1.422215 BFGS: 79 16:11:13 -43.081339 1.353027 BFGS: 80 16:11:13 -43.119806 1.281482 BFGS: 81 16:11:13 -43.155540 1.207570 BFGS: 82 16:11:13 -43.188505 1.131281 BFGS: 83 16:11:13 -43.218656 1.052586 BFGS: 84 16:11:13 -43.245945 0.971459 BFGS: 85 16:11:13 -43.270318 0.887846 BFGS: 86 16:11:13 -43.291719 0.801687 BFGS: 87 16:11:13 -43.310087 0.712873 BFGS: 88 16:11:13 -43.325361 0.621276 BFGS: 89 16:11:13 -43.337479 0.526626 BFGS: 90 16:11:13 -43.346385 0.428565 BFGS: 91 16:11:13 -43.352052 0.336236 BFGS: 92 16:11:13 -43.354581 0.297971 BFGS: 93 16:11:13 -43.355340 0.289742 BFGS: 94 16:11:13 -43.363782 0.197194 BFGS: 95 16:11:13 -43.373091 0.117459 BFGS: 96 16:11:13 -43.381968 0.063173 BFGS: 97 16:11:13 -43.385950 0.110821 BFGS: 98 16:11:13 -43.388621 0.032916 BFGS: 99 16:11:13 -43.389058 0.018441 BFGS: 100 16:11:13 -43.389091 0.013689 BFGS: 101 16:11:13 -43.389115 0.008593 BFGS: 102 16:11:13 -43.389128 0.007593 BFGS: 103 16:11:13 -43.389148 0.010861 BFGS: 104 16:11:13 -43.389163 0.009228 BFGS: 105 16:11:13 -43.389171 0.004575 BFGS: 106 16:11:13 -43.389173 0.001346 BFGS: 107 16:11:13 -43.389174 0.000168 BFGS: 108 16:11:13 -43.389174 0.000030 BFGS: 109 16:11:13 -43.389174 0.000003 BFGS: 110 16:11:13 -43.389174 0.000000 BFGS: 111 16:11:13 -43.389174 0.000000 BFGS: 112 16:11:13 -43.389174 0.000000 Minimization converged after 112 steps. Maximum force component: 8.478334635439755e-10 eV/Angstrom Maximum stress component: 6.105840427165098e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.56438866e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.18355602e-68] [8.16587812e-01 0.00000000e+00 3.12797173e-01] [1.83412188e-01 0.00000000e+00 3.12797173e-01] [1.83412188e-01 1.00000000e+00 6.87202827e-01] [8.16587812e-01 1.00000000e+00 6.87202827e-01] [3.16587812e-01 5.00000000e-01 8.12797173e-01] [6.83412188e-01 5.00000000e-01 8.12797173e-01] [6.83412188e-01 5.00000000e-01 1.87202827e-01] [3.16587812e-01 5.00000000e-01 1.87202827e-01]] cellpar = Cell([[6.406891025076007, -2.6641174385016377e-36, -4.9552336904597544e-52], [-4.4355550686121175e-36, 3.0279163463060295, 1.0284286221954132e-15], [2.370993937249508e-67, 3.0883052224360013e-15, 11.890898529677889]]) 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] [ 8.47833464e-10 2.03388547e-26 -1.47710937e-10] [-8.47833464e-10 7.71403939e-28 -1.47710937e-10] [-8.47833464e-10 -2.03388547e-26 1.47710937e-10] [ 8.47833464e-10 -7.71403939e-28 1.47710937e-10] [ 8.47833464e-10 -1.87960468e-26 -1.47710937e-10] [-8.47833464e-10 -7.69381158e-27 -1.47710937e-10] [-8.47833464e-10 1.87960468e-26 1.47710937e-10] [ 8.47833464e-10 7.69381158e-27 1.47710937e-10]] stress = [ 1.78074250e-11 -6.10584043e-11 -5.61391032e-11 3.49256819e-26 -4.32588246e-44 1.66559409e-28] energy per atom = -3.556818735087646 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0