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 15:58:51 -54.839762 2.5450 BFGS: 1 15:58:51 -55.442593 2.3975 BFGS: 2 15:58:51 -56.221945 2.2214 BFGS: 3 15:58:51 -56.951439 2.0643 BFGS: 4 15:58:51 -57.565451 1.9271 BFGS: 5 15:58:51 -57.973203 1.8147 BFGS: 6 15:58:51 -58.206767 1.7290 BFGS: 7 15:58:51 -58.384033 1.6633 BFGS: 8 15:58:51 -58.554467 1.6080 BFGS: 9 15:58:51 -58.724616 1.5583 BFGS: 10 15:58:51 -58.893288 1.5116 BFGS: 11 15:58:51 -59.058870 1.4992 BFGS: 12 15:58:51 -59.220337 1.5014 BFGS: 13 15:58:51 -59.377174 1.4974 BFGS: 14 15:58:51 -59.529175 1.4871 BFGS: 15 15:58:51 -59.676316 1.4705 BFGS: 16 15:58:51 -59.818686 1.4474 BFGS: 17 15:58:51 -59.956453 1.4177 BFGS: 18 15:58:51 -60.089842 1.3817 BFGS: 19 15:58:51 -60.219123 1.3395 BFGS: 20 15:58:51 -60.344597 1.2914 BFGS: 21 15:58:51 -60.468752 1.3490 BFGS: 22 15:58:51 -60.586242 1.2989 BFGS: 23 15:58:51 -60.702070 1.2454 BFGS: 24 15:58:51 -60.816318 1.1883 BFGS: 25 15:58:51 -60.929102 1.1281 BFGS: 26 15:58:51 -61.040525 1.0653 BFGS: 27 15:58:51 -61.150665 1.0002 BFGS: 28 15:58:51 -61.259572 0.9335 BFGS: 29 15:58:51 -61.367261 0.9465 BFGS: 30 15:58:51 -61.473648 0.9997 BFGS: 31 15:58:52 -61.578790 1.0445 BFGS: 32 15:58:52 -61.682561 1.0794 BFGS: 33 15:58:52 -61.783604 1.1029 BFGS: 34 15:58:52 -61.880679 1.1140 BFGS: 35 15:58:52 -61.973564 1.1114 BFGS: 36 15:58:52 -62.061909 1.0926 BFGS: 37 15:58:52 -62.145849 1.0499 BFGS: 38 15:58:52 -62.224321 0.9996 BFGS: 39 15:58:52 -62.301151 1.0284 BFGS: 40 15:58:52 -62.381347 1.0119 BFGS: 41 15:58:52 -62.460497 0.9618 BFGS: 42 15:58:52 -62.532252 0.8954 BFGS: 43 15:58:53 -62.593330 0.8251 BFGS: 44 15:58:53 -62.643739 0.7572 BFGS: 45 15:58:53 -62.685101 0.6935 BFGS: 46 15:58:53 -62.719260 0.6330 BFGS: 47 15:58:53 -62.747746 0.5739 BFGS: 48 15:58:53 -62.771765 0.5144 BFGS: 49 15:58:53 -62.792360 0.4935 BFGS: 50 15:58:53 -62.810572 0.4843 BFGS: 51 15:58:53 -62.827500 0.4435 BFGS: 52 15:58:53 -62.844185 0.3691 BFGS: 53 15:58:53 -62.861285 0.3161 BFGS: 54 15:58:53 -62.878650 0.2686 BFGS: 55 15:58:53 -62.894886 0.1962 BFGS: 56 15:58:53 -62.904466 0.1549 BFGS: 57 15:58:53 -62.910878 0.1221 BFGS: 58 15:58:54 -62.914362 0.1260 BFGS: 59 15:58:54 -62.916192 0.1104 BFGS: 60 15:58:54 -62.917451 0.1069 BFGS: 61 15:58:54 -62.918558 0.1284 BFGS: 62 15:58:54 -62.920027 0.1448 BFGS: 63 15:58:54 -62.922426 0.1482 BFGS: 64 15:58:54 -62.925726 0.1230 BFGS: 65 15:58:54 -62.928583 0.0931 BFGS: 66 15:58:54 -62.929856 0.0994 BFGS: 67 15:58:54 -62.930360 0.0870 BFGS: 68 15:58:54 -62.930909 0.0638 BFGS: 69 15:58:54 -62.931637 0.0453 BFGS: 70 15:58:55 -62.932235 0.0361 BFGS: 71 15:58:55 -62.932461 0.0145 BFGS: 72 15:58:55 -62.932493 0.0033 BFGS: 73 15:58:55 -62.932496 0.0009 BFGS: 74 15:58:55 -62.932496 0.0005 BFGS: 75 15:58:55 -62.932496 0.0002 BFGS: 76 15:58:55 -62.932496 0.0000 BFGS: 77 15:58:56 -62.932496 0.0000 BFGS: 78 15:58:56 -62.932496 0.0000 BFGS: 79 15:58:56 -62.932496 0.0000 BFGS: 80 15:58:56 -62.932496 0.0000 BFGS: 81 15:58:56 -62.932496 0.0000 BFGS: 82 15:58:56 -62.932496 0.0000 BFGS: 83 15:58:56 -62.932496 0.0000 Minimization converged after 83 steps. Maximum force component: 6.004317307492795e-09 eV/Angstrom Maximum stress component: 1.7423824474193299e-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 6.58724999e-35 5.00000000e-01] [2.05811478e-01 5.90583059e-35 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] [6.03175539e-37 3.33812131e-01 5.00000000e-01] [0.00000000e+00 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 0.00000000e+00] [3.59337998e-01 1.87082189e-01 7.93825479e-37] [3.59337998e-01 8.12917811e-01 2.76936917e-36] [6.40662002e-01 1.87082189e-01 0.00000000e+00] [1.40662002e-01 3.12917811e-01 1.27284536e-37] [8.59337998e-01 6.87082189e-01 1.06402862e-36] [8.59337998e-01 3.12917811e-01 6.85459426e-37] [1.40662002e-01 6.87082189e-01 0.00000000e+00]] cellpar = Cell([[11.076126696159822, 6.360972658742023e-37, 0.0], [-5.6670692894012835e-36, 6.601120598262879, 0.0], [0.0, 0.0, 4.104450772490779]]) forces = [[ 1.30794822e-09 7.51149121e-47 0.00000000e+00] [-1.30794822e-09 -7.51149121e-47 0.00000000e+00] [ 1.30794822e-09 7.51149121e-47 0.00000000e+00] [-1.30794822e-09 -7.51149121e-47 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.10358983e-45 -1.28548447e-09 1.61892038e-30] [ 1.70654753e-32 1.28548447e-09 -8.09460188e-31] [ 1.10358983e-45 -1.28548447e-09 1.61892038e-30] [ 3.41309505e-32 1.28548447e-09 -8.09460188e-31] [ 6.00431731e-09 2.37073737e-09 0.00000000e+00] [-6.00431731e-09 -2.37073737e-09 3.79434463e-32] [-6.00431731e-09 2.37073737e-09 -3.79434463e-32] [ 6.00431731e-09 -2.37073737e-09 2.52956309e-32] [ 6.00431731e-09 2.37073737e-09 0.00000000e+00] [-6.00431731e-09 -2.37073737e-09 0.00000000e+00] [-6.00431731e-09 2.37073737e-09 -2.52956309e-32] [ 6.00431731e-09 -2.37073737e-09 2.52956309e-32]] stress = [-1.74238245e-10 3.32489916e-12 9.32173915e-11 0.00000000e+00 0.00000000e+00 2.76207087e-30] energy per atom = -3.441233663396756 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0