element(s): ['Ce', 'Si'] AFLOW prototype label: A2B7_oC18_65_h_ajp Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.0574', '0.71697457', '0.4563406', '0.79240401', '0.32560394', '0.62887904', '0.80748962'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.79240401 0. 0.5 ] [0. 0. 0. ] [0. 0.32560394 0.5 ] [0.62887904 0.80748962 0. ]] spacegroup = 65 cell = [[10.0574, 0, 0], [0, 7.2109, 0], [0, 0, 4.5896]] ========================================= Step Time Energy fmax BFGS: 0 15:37:38 -54.839762 2.544967 BFGS: 1 15:37:38 -55.442593 2.397468 BFGS: 2 15:37:38 -56.221945 2.221413 BFGS: 3 15:37:38 -56.951439 2.064316 BFGS: 4 15:37:38 -57.565451 1.927135 BFGS: 5 15:37:39 -57.973203 1.814680 BFGS: 6 15:37:39 -58.206767 1.728968 BFGS: 7 15:37:39 -58.384033 1.663306 BFGS: 8 15:37:39 -58.554467 1.608020 BFGS: 9 15:37:39 -58.724616 1.558289 BFGS: 10 15:37:39 -58.893288 1.511617 BFGS: 11 15:37:39 -59.058870 1.499215 BFGS: 12 15:37:39 -59.220337 1.501356 BFGS: 13 15:37:39 -59.377174 1.497382 BFGS: 14 15:37:39 -59.529175 1.487145 BFGS: 15 15:37:39 -59.676316 1.470499 BFGS: 16 15:37:39 -59.818686 1.447361 BFGS: 17 15:37:40 -59.956453 1.417732 BFGS: 18 15:37:40 -60.089842 1.381712 BFGS: 19 15:37:40 -60.219123 1.339496 BFGS: 20 15:37:40 -60.344597 1.291372 BFGS: 21 15:37:40 -60.468752 1.349000 BFGS: 22 15:37:40 -60.586242 1.298918 BFGS: 23 15:37:40 -60.702070 1.245398 BFGS: 24 15:37:40 -60.816318 1.188334 BFGS: 25 15:37:40 -60.929102 1.128126 BFGS: 26 15:37:40 -61.040525 1.065254 BFGS: 27 15:37:40 -61.150665 1.000219 BFGS: 28 15:37:40 -61.259572 0.933522 BFGS: 29 15:37:40 -61.367261 0.946473 BFGS: 30 15:37:40 -61.473648 0.999729 BFGS: 31 15:37:40 -61.578790 1.044530 BFGS: 32 15:37:40 -61.682561 1.079398 BFGS: 33 15:37:40 -61.783604 1.102930 BFGS: 34 15:37:40 -61.880679 1.114001 BFGS: 35 15:37:41 -61.973564 1.111417 BFGS: 36 15:37:41 -62.061909 1.092559 BFGS: 37 15:37:41 -62.145849 1.049946 BFGS: 38 15:37:41 -62.224321 0.999586 BFGS: 39 15:37:41 -62.301151 1.028376 BFGS: 40 15:37:41 -62.381347 1.011870 BFGS: 41 15:37:41 -62.460497 0.961776 BFGS: 42 15:37:41 -62.532252 0.895415 BFGS: 43 15:37:41 -62.593330 0.825102 BFGS: 44 15:37:41 -62.643739 0.757219 BFGS: 45 15:37:41 -62.685101 0.693466 BFGS: 46 15:37:41 -62.719260 0.632972 BFGS: 47 15:37:41 -62.747746 0.573928 BFGS: 48 15:37:41 -62.771765 0.514404 BFGS: 49 15:37:41 -62.792360 0.493472 BFGS: 50 15:37:42 -62.810572 0.484347 BFGS: 51 15:37:42 -62.827500 0.443505 BFGS: 52 15:37:42 -62.844185 0.369132 BFGS: 53 15:37:42 -62.861285 0.316065 BFGS: 54 15:37:42 -62.878650 0.268620 BFGS: 55 15:37:42 -62.894886 0.196187 BFGS: 56 15:37:42 -62.904466 0.154874 BFGS: 57 15:37:42 -62.910878 0.122099 BFGS: 58 15:37:42 -62.914362 0.125992 BFGS: 59 15:37:42 -62.916192 0.110359 BFGS: 60 15:37:43 -62.917451 0.106894 BFGS: 61 15:37:43 -62.918558 0.128425 BFGS: 62 15:37:43 -62.920027 0.144839 BFGS: 63 15:37:43 -62.922426 0.148248 BFGS: 64 15:37:43 -62.925726 0.122971 BFGS: 65 15:37:43 -62.928583 0.093118 BFGS: 66 15:37:44 -62.929856 0.099383 BFGS: 67 15:37:44 -62.930360 0.087030 BFGS: 68 15:37:44 -62.930909 0.063819 BFGS: 69 15:37:44 -62.931637 0.045278 BFGS: 70 15:37:44 -62.932235 0.036135 BFGS: 71 15:37:44 -62.932461 0.014493 BFGS: 72 15:37:44 -62.932493 0.003331 BFGS: 73 15:37:45 -62.932496 0.000850 BFGS: 74 15:37:45 -62.932496 0.000516 BFGS: 75 15:37:45 -62.932496 0.000204 BFGS: 76 15:37:45 -62.932496 0.000031 BFGS: 77 15:37:45 -62.932496 0.000003 BFGS: 78 15:37:45 -62.932496 0.000001 BFGS: 79 15:37:45 -62.932496 0.000000 BFGS: 80 15:37:45 -62.932496 0.000000 BFGS: 81 15:37:46 -62.932496 0.000000 BFGS: 82 15:37:46 -62.932496 0.000000 BFGS: 83 15:37:46 -62.932496 0.000000 Minimization converged after 83 steps. Maximum force component: 4.499921175505273e-09 eV/Angstrom Maximum stress component: 1.0999684300482819e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.94188522e-01 5.53892938e-35 5.00000000e-01] [2.05811478e-01 0.00000000e+00 5.00000000e-01] [2.94188522e-01 5.00000000e-01 5.00000000e-01] [7.05811478e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 3.33812131e-01 5.00000000e-01] [8.52508883e-37 6.66187869e-01 5.00000000e-01] [5.00000000e-01 8.33812131e-01 5.00000000e-01] [5.00000000e-01 1.66187869e-01 5.00000000e-01] [6.40662002e-01 8.12917811e-01 6.79578087e-37] [3.59337998e-01 1.87082189e-01 0.00000000e+00] [3.59337998e-01 8.12917811e-01 0.00000000e+00] [6.40662002e-01 1.87082189e-01 1.18903986e-36] [1.40662002e-01 3.12917811e-01 6.97900283e-37] [8.59337998e-01 6.87082189e-01 0.00000000e+00] [8.59337998e-01 3.12917811e-01 0.00000000e+00] [1.40662002e-01 6.87082189e-01 2.77816102e-36]] cellpar = Cell([[11.076126696153295, -4.396072348654557e-36, 0.0], [-3.817368806278214e-37, 6.60112059941582, 0.0], [0.0, 0.0, 4.1044507719664045]]) forces = [[ 1.33144374e-09 8.13650933e-32 0.00000000e+00] [-1.33144374e-09 -8.13650933e-32 0.00000000e+00] [ 1.33144374e-09 8.13650933e-32 0.00000000e+00] [-1.33144374e-09 -8.64504116e-32 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.60724040e-47 -4.50852646e-10 0.00000000e+00] [-2.60724040e-47 4.50852646e-10 0.00000000e+00] [ 2.60724040e-47 -4.50852646e-10 0.00000000e+00] [-2.60724040e-47 4.50852646e-10 0.00000000e+00] [ 4.49992118e-09 2.72486633e-10 0.00000000e+00] [-4.49992118e-09 -2.72486633e-10 0.00000000e+00] [-4.49992118e-09 2.72486633e-10 3.16195386e-33] [ 4.49992118e-09 -2.72486633e-10 0.00000000e+00] [ 4.49992118e-09 2.72486633e-10 0.00000000e+00] [-4.49992118e-09 -2.72486633e-10 0.00000000e+00] [-4.49992118e-09 2.72486633e-10 0.00000000e+00] [ 4.49992118e-09 -2.72486633e-10 0.00000000e+00]] stress = [-1.09996843e-10 9.70334089e-11 7.36286014e-11 0.00000000e+00 0.00000000e+00 3.45258858e-31] energy per atom = -3.441233663396957 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0