element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_166_def_h Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.494826', '0.34911994', '0.17719566', '0.80624867', '0.18497582'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.17719566 0. 0. ] [0.54042428 0.45957572 0.26582439]] spacegroup = 166 cell = [[14.4948, 0, 0], [-7.2474, 12.552865022775, 0], [0, 0, 5.0604]] ========================================= Step Time Energy fmax BFGS: 0 15:40:29 -346.503937 1.589265 BFGS: 1 15:40:29 -346.866049 0.740402 BFGS: 2 15:40:30 -346.948559 0.730008 BFGS: 3 15:40:30 -347.205772 0.706409 BFGS: 4 15:40:30 -347.330565 0.695683 BFGS: 5 15:40:31 -347.387408 0.670552 BFGS: 6 15:40:32 -347.447323 0.632529 BFGS: 7 15:40:33 -347.513854 0.582025 BFGS: 8 15:40:34 -347.589629 0.521742 BFGS: 9 15:40:36 -347.663944 0.453880 BFGS: 10 15:40:37 -347.738023 0.380133 BFGS: 11 15:40:37 -347.808542 0.301804 BFGS: 12 15:40:38 -347.871552 0.219875 BFGS: 13 15:40:39 -347.922600 0.135081 BFGS: 14 15:40:40 -347.956791 0.069399 BFGS: 15 15:40:41 -347.968559 0.045323 BFGS: 16 15:40:42 -347.970929 0.042555 BFGS: 17 15:40:43 -347.971799 0.004425 BFGS: 18 15:40:43 -347.971578 0.002261 BFGS: 19 15:40:45 -347.971465 0.002549 BFGS: 20 15:40:45 -347.971463 0.002647 BFGS: 21 15:40:46 -347.971468 0.002782 BFGS: 22 15:40:46 -347.971475 0.002804 BFGS: 23 15:40:47 -347.971494 0.003069 BFGS: 24 15:40:47 -347.971521 0.004506 BFGS: 25 15:40:48 -347.971555 0.005104 BFGS: 26 15:40:49 -347.971570 0.003503 BFGS: 27 15:40:50 -347.971562 0.001084 BFGS: 28 15:40:50 -347.971552 0.000097 BFGS: 29 15:40:51 -347.971550 0.000007 BFGS: 30 15:40:51 -347.971550 0.000001 BFGS: 31 15:40:52 -347.971550 0.000000 BFGS: 32 15:40:53 -347.971550 0.000000 Minimization converged after 32 steps. Maximum force component: 1.62424137291974e-10 eV/Angstrom Maximum stress component: 5.2790177576442355e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 1.68968584e-32 0.00000000e+00] [1.00000000e+00 5.00000000e-01 4.38788643e-17] [5.00000000e-01 5.00000000e-01 4.38788643e-17] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [1.80501053e-01 1.86362409e-34 1.53394216e-33] [0.00000000e+00 1.80501053e-01 0.00000000e+00] [8.19498947e-01 8.19498947e-01 4.38788643e-17] [8.47167719e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.13834386e-01 3.33333333e-01] [4.86165614e-01 1.52832281e-01 3.33333333e-01] [5.13834386e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.47167719e-01 6.66666667e-01] [1.52832281e-01 4.86165614e-01 6.66666667e-01] [8.19498947e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 8.19498947e-01 4.38788643e-17] [1.80501053e-01 1.80501053e-01 0.00000000e+00] [4.86165614e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.52832281e-01 3.33333333e-01] [8.47167719e-01 5.13834386e-01 3.33333333e-01] [1.52832281e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.86165614e-01 6.66666667e-01] [5.13834386e-01 8.47167719e-01 6.66666667e-01] [5.40679398e-01 4.59320602e-01 2.59891646e-01] [5.40679398e-01 8.13587956e-02 2.59891646e-01] [9.18641204e-01 4.59320602e-01 2.59891646e-01] [4.59320602e-01 5.40679398e-01 7.40108354e-01] [8.13587956e-02 5.40679398e-01 7.40108354e-01] [4.59320602e-01 9.18641204e-01 7.40108354e-01] [2.07346064e-01 7.92653936e-01 5.93224979e-01] [2.07346064e-01 4.14692129e-01 5.93224979e-01] [5.85307871e-01 7.92653936e-01 5.93224979e-01] [1.25987269e-01 8.74012731e-01 7.34416873e-02] [7.48025462e-01 8.74012731e-01 7.34416873e-02] [1.25987269e-01 2.51974538e-01 7.34416873e-02] [8.74012731e-01 1.25987269e-01 9.26558313e-01] [8.74012731e-01 7.48025462e-01 9.26558313e-01] [2.51974538e-01 1.25987269e-01 9.26558313e-01] [7.92653936e-01 2.07346064e-01 4.06775021e-01] [4.14692129e-01 2.07346064e-01 4.06775021e-01] [7.92653936e-01 5.85307871e-01 4.06775021e-01]] cellpar = Cell([[14.319662600225287, -2.0828595049151786e-17, -3.88537716891965e-19], [-7.159831300112644, 12.401191585417026, 4.6154970259026836e-18], [-1.3564776288780638e-19, 1.7864361570644397e-16, 5.00647667061923]]) forces = [[-1.68690249e-27 1.80873384e-27 2.24677758e-28] [-1.44591642e-27 5.56533488e-28 4.49355516e-28] [-1.04427297e-27 9.73933604e-28 -1.51657487e-27] [ 9.63944277e-28 -2.22613395e-27 -8.19808116e-46] [ 1.52624511e-27 -1.39133372e-28 -8.98711033e-28] [-1.60657380e-28 8.34800232e-28 4.49355516e-28] [-1.68690249e-27 1.80873384e-27 2.24677758e-28] [-1.44591642e-27 5.56533488e-28 4.49355516e-28] [-8.03286898e-28 8.34800232e-28 -1.51657487e-27] [ 1.60657380e-28 2.78266744e-28 -6.74033275e-28] [ 1.20493035e-28 1.39133372e-28 8.07435694e-29] [-1.65677923e-28 4.17400116e-28 -2.24677758e-28] [-4.01643449e-28 6.95666860e-28 2.24677758e-28] [-1.20493035e-28 1.39133372e-28 -5.61694395e-29] [ 1.44591642e-27 -2.78266744e-28 4.49355516e-28] [ 1.60657380e-28 2.78266744e-28 -6.74033275e-28] [ 1.60657380e-28 2.78266744e-28 9.48475149e-47] [-1.60657380e-28 2.78266744e-28 -2.24677758e-28] [ 6.08296037e-11 -8.84794019e-29 -7.53728889e-29] [-3.04148018e-11 5.26799821e-11 -3.65113133e-30] [-3.04148018e-11 -5.26799821e-11 8.59280888e-30] [ 6.08296037e-11 -1.23262745e-28 -7.01070039e-29] [-3.04148018e-11 5.26799821e-11 4.76912470e-29] [-3.04148018e-11 -5.26799821e-11 2.41710519e-29] [ 6.08296037e-11 -8.84794019e-29 -8.12970094e-29] [-3.04148018e-11 5.26799821e-11 -8.47819254e-30] [-3.04148018e-11 -5.26799821e-11 2.87787012e-29] [-6.08296037e-11 8.84794019e-29 1.56928593e-29] [ 3.04148018e-11 -5.26799821e-11 6.46476321e-29] [ 3.04148018e-11 5.26799821e-11 -2.26351688e-29] [-6.08296037e-11 1.58046088e-28 1.63510950e-29] [ 3.04148018e-11 -5.26799821e-11 -2.05357738e-30] [ 3.04148018e-11 5.26799821e-11 4.18170690e-29] [-6.08296037e-11 8.84794019e-29 2.97352192e-29] [ 3.04148018e-11 -5.26799821e-11 8.47819254e-30] [ 3.04148018e-11 5.26799821e-11 -2.76816419e-29] [ 1.11677829e-10 -6.44772247e-11 1.62424137e-10] [ 4.82160401e-26 1.28954449e-10 1.62424137e-10] [-1.11677829e-10 -6.44772247e-11 1.62424137e-10] [-1.11677829e-10 6.44772247e-11 -1.62424137e-10] [ 1.11677829e-10 6.44772247e-11 -1.62424137e-10] [-2.37240117e-26 -1.28954449e-10 -1.62424137e-10] [ 1.11677829e-10 -6.44772247e-11 1.62424137e-10] [-7.68016673e-28 1.28954449e-10 1.62424137e-10] [-1.11677829e-10 -6.44772247e-11 1.62424137e-10] [-1.11677829e-10 6.44772247e-11 -1.62424137e-10] [ 1.11677829e-10 6.44772247e-11 -1.62424137e-10] [-3.52913431e-26 -1.28954449e-10 -1.62424137e-10] [ 1.11677829e-10 -6.44772247e-11 1.62424137e-10] [ 2.23666460e-26 1.28954449e-10 1.62424137e-10] [-1.11677829e-10 -6.44772247e-11 1.62424137e-10] [-1.11677829e-10 6.44772247e-11 -1.62424137e-10] [ 1.11677829e-10 6.44772247e-11 -1.62424137e-10] [-1.21566804e-26 -1.28954449e-10 -1.62424137e-10]] stress = [ 2.19461346e-13 2.19461346e-13 5.27901776e-12 3.08430867e-29 1.72029394e-29 -3.52134774e-30] energy per atom = -6.347904495856362 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0