element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_162_2ijk_l Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7334', '0.37841546', '0.18506348', '0.41899331', '0.2528736', '0.3778118', '0.65251892', '0.31148063', '0.46102213', '0.21748308'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.18506348 0.81493652 0. ] [0.41899331 0.58100669 0. ] [0.2528736 0.7471264 0.5 ] [0.6221882 0. 0.34748108] [0.53897787 0.8504585 0.21748308]] spacegroup = 162 cell = [[11.7334, 0, 0], [-5.8667, 10.161422472764, 0], [0, 0, 4.4401]] ========================================= Step Time Energy fmax BFGS: 0 16:31:32 -207.197404 18.125960 BFGS: 1 16:31:32 -215.653089 30.462760 BFGS: 2 16:31:32 -221.540988 6.691159 BFGS: 3 16:31:32 -224.193099 2.336247 BFGS: 4 16:31:32 -226.799120 10.051436 BFGS: 5 16:31:32 -227.280488 7.222597 BFGS: 6 16:31:32 -227.550683 10.714852 BFGS: 7 16:31:33 -228.961761 2.095643 BFGS: 8 16:31:33 -229.479530 2.247857 BFGS: 9 16:31:33 -229.773345 1.418302 BFGS: 10 16:31:33 -229.843485 1.144166 BFGS: 11 16:31:33 -229.884494 0.607580 BFGS: 12 16:31:33 -229.926669 0.583624 BFGS: 13 16:31:33 -229.948821 0.762916 BFGS: 14 16:31:33 -229.974241 0.633850 BFGS: 15 16:31:33 -230.003643 0.461583 BFGS: 16 16:31:34 -230.030616 0.552246 BFGS: 17 16:31:34 -230.056336 0.741949 BFGS: 18 16:31:35 -230.079870 0.762654 BFGS: 19 16:31:35 -230.100403 0.630940 BFGS: 20 16:31:35 -230.118234 0.519613 BFGS: 21 16:31:36 -230.133900 0.473258 BFGS: 22 16:31:36 -230.148680 0.429630 BFGS: 23 16:31:36 -230.163438 0.391109 BFGS: 24 16:31:36 -230.178549 0.410185 BFGS: 25 16:31:36 -230.194025 0.518998 BFGS: 26 16:31:36 -230.209692 0.598706 BFGS: 27 16:31:36 -230.225308 0.650845 BFGS: 28 16:31:36 -230.240638 0.678848 BFGS: 29 16:31:36 -230.255496 0.686580 BFGS: 30 16:31:37 -230.269748 0.678029 BFGS: 31 16:31:37 -230.283314 0.657090 BFGS: 32 16:31:37 -230.296161 0.627326 BFGS: 33 16:31:37 -230.308295 0.591920 BFGS: 34 16:31:37 -230.319753 0.553641 BFGS: 35 16:31:37 -230.330591 0.514880 BFGS: 36 16:31:37 -230.340889 0.477690 BFGS: 37 16:31:37 -230.350747 0.443829 BFGS: 38 16:31:37 -230.360294 0.414775 BFGS: 39 16:31:37 -230.369699 0.391720 BFGS: 40 16:31:37 -230.379196 0.375503 BFGS: 41 16:31:37 -230.389117 0.366363 BFGS: 42 16:31:37 -230.399911 0.363080 BFGS: 43 16:31:38 -230.412098 0.361085 BFGS: 44 16:31:38 -230.426004 0.351103 BFGS: 45 16:31:38 -230.441197 0.322969 BFGS: 46 16:31:38 -230.456137 0.271861 BFGS: 47 16:31:38 -230.469521 0.191597 BFGS: 48 16:31:38 -230.475273 0.187797 BFGS: 49 16:31:38 -230.481083 0.228045 BFGS: 50 16:31:38 -230.480783 0.201892 BFGS: 51 16:31:38 -230.480256 0.159131 BFGS: 52 16:31:38 -230.480033 0.143114 BFGS: 53 16:31:38 -230.480128 0.145432 BFGS: 54 16:31:38 -230.480287 0.125598 BFGS: 55 16:31:38 -230.482280 0.276346 BFGS: 56 16:31:38 -230.485646 0.247594 BFGS: 57 16:31:38 -230.493419 0.620343 BFGS: 58 16:31:38 -230.499227 0.618494 BFGS: 59 16:31:38 -230.502787 0.359981 BFGS: 60 16:31:39 -230.503160 0.099607 BFGS: 61 16:31:39 -230.503290 0.117269 BFGS: 62 16:31:39 -230.503461 0.118307 BFGS: 63 16:31:39 -230.503635 0.099563 BFGS: 64 16:31:39 -230.503701 0.098414 BFGS: 65 16:31:39 -230.503737 0.096795 BFGS: 66 16:31:39 -230.503739 0.096229 BFGS: 67 16:31:39 -230.503725 0.095995 BFGS: 68 16:31:39 -230.503715 0.097618 BFGS: 69 16:31:40 -230.503695 0.100603 BFGS: 70 16:31:40 -230.503691 0.100522 BFGS: 71 16:31:40 -230.503688 0.100018 BFGS: 72 16:31:40 -230.503688 0.099113 BFGS: 73 16:31:40 -230.503691 0.097555 BFGS: 74 16:31:40 -230.503706 0.095250 BFGS: 75 16:31:40 -230.503756 0.093077 BFGS: 76 16:31:40 -230.503895 0.091962 BFGS: 77 16:31:40 -230.504268 0.088932 BFGS: 78 16:31:40 -230.505190 0.095620 BFGS: 79 16:31:41 -230.507160 0.120744 BFGS: 80 16:31:41 -230.510193 0.144882 BFGS: 81 16:31:41 -230.512936 0.117299 BFGS: 82 16:31:41 -230.514238 0.034256 BFGS: 83 16:31:41 -230.514747 0.004871 BFGS: 84 16:31:41 -230.514903 0.002769 BFGS: 85 16:31:41 -230.514923 0.000477 BFGS: 86 16:31:41 -230.514925 0.000064 BFGS: 87 16:31:41 -230.514925 0.000007 BFGS: 88 16:31:41 -230.514925 0.000001 BFGS: 89 16:31:41 -230.514925 0.000000 BFGS: 90 16:31:41 -230.514925 0.000000 BFGS: 91 16:31:41 -230.514925 0.000000 Minimization converged after 91 steps. Maximum force component: 4.248445000508132e-09 eV/Angstrom Maximum stress component: 1.8493392728903247e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.97572100e-01 8.02427900e-01 0.00000000e+00] [1.97572100e-01 3.95144199e-01 9.96493611e-35] [6.04855801e-01 8.02427900e-01 1.93763404e-34] [8.02427900e-01 1.97572100e-01 6.52857253e-34] [8.02427900e-01 6.04855801e-01 0.00000000e+00] [3.95144199e-01 1.97572100e-01 0.00000000e+00] [4.29455183e-01 5.70544817e-01 0.00000000e+00] [4.29455183e-01 8.58910366e-01 5.83959088e-34] [1.41089634e-01 5.70544817e-01 4.90605666e-34] [5.70544817e-01 4.29455183e-01 1.17005096e-34] [5.70544817e-01 1.41089634e-01 0.00000000e+00] [8.58910366e-01 4.29455183e-01 0.00000000e+00] [2.57870178e-01 7.42129822e-01 5.00000000e-01] [2.57870178e-01 5.15740356e-01 5.00000000e-01] [4.84259644e-01 7.42129822e-01 5.00000000e-01] [7.42129822e-01 2.57870178e-01 5.00000000e-01] [7.42129822e-01 4.84259644e-01 5.00000000e-01] [5.15740356e-01 2.57870178e-01 5.00000000e-01] [6.25651387e-01 7.04888424e-33 3.75995189e-01] [1.00000000e+00 6.25651387e-01 3.75995189e-01] [3.74348613e-01 3.74348613e-01 3.75995189e-01] [1.00000000e+00 3.74348613e-01 6.24004811e-01] [3.74348613e-01 0.00000000e+00 6.24004811e-01] [6.25651387e-01 6.25651387e-01 6.24004811e-01] [5.33230843e-01 8.55990560e-01 2.45927041e-01] [1.44009440e-01 6.77240282e-01 2.45927041e-01] [3.22759718e-01 4.66769157e-01 2.45927041e-01] [1.44009440e-01 4.66769157e-01 7.54072959e-01] [3.22759718e-01 8.55990560e-01 7.54072959e-01] [5.33230843e-01 6.77240282e-01 7.54072959e-01] [4.66769157e-01 1.44009440e-01 7.54072959e-01] [8.55990560e-01 3.22759718e-01 7.54072959e-01] [6.77240282e-01 5.33230843e-01 7.54072959e-01] [8.55990560e-01 5.33230843e-01 2.45927041e-01] [6.77240282e-01 1.44009440e-01 2.45927041e-01] [4.66769157e-01 3.22759718e-01 2.45927041e-01]] cellpar = Cell([[11.989217452279055, -2.7476525427855942e-18, 1.873360735744125e-36], [-5.9946087261395276, 10.382966885169408, 1.0353374205032626e-35], [-9.458348420060802e-36, -7.962273119663791e-36, 4.23025978817413]]) forces = [[-4.59127313e-10 2.65077278e-10 -1.11236219e-30] [-1.95675483e-26 -5.30154555e-10 -5.76470476e-46] [ 4.59127313e-10 2.65077278e-10 4.44944875e-30] [ 4.59127313e-10 -2.65077278e-10 -2.16494853e-46] [-1.91717026e-26 5.30154555e-10 6.67417313e-30] [-4.59127313e-10 -2.65077278e-10 -2.78090547e-30] [-4.07209757e-10 2.35102663e-10 3.33708657e-30] [ 8.83619028e-27 -4.70205326e-10 -5.11283899e-46] [ 4.07209757e-10 2.35102663e-10 -2.78090547e-30] [ 4.07209757e-10 -2.35102663e-10 -5.56181094e-31] [-8.83619028e-27 4.70205326e-10 5.11283899e-46] [-4.07209757e-10 -2.35102663e-10 1.11236219e-30] [ 7.61693165e-10 -4.39763754e-10 -2.22472438e-30] [ 1.24737617e-25 8.79527507e-10 -4.86658458e-30] [-7.61693165e-10 -4.39763754e-10 5.00562985e-30] [-7.61693165e-10 4.39763754e-10 3.59165410e-46] [-1.24737617e-25 -8.79527507e-10 -2.22472438e-30] [ 7.61693165e-10 4.39763754e-10 2.22472438e-30] [ 2.73139691e-10 -6.25973272e-29 -7.49316519e-10] [-1.36569846e-10 2.36545912e-10 -7.49316519e-10] [-1.36569846e-10 -2.36545912e-10 -7.49316519e-10] [ 1.36569846e-10 -2.36545912e-10 7.49316519e-10] [-2.73139691e-10 6.25973272e-29 7.49316519e-10] [ 1.36569846e-10 2.36545912e-10 7.49316519e-10] [-9.97003433e-10 -1.65239491e-09 4.24844500e-09] [ 1.92951769e-09 -3.72328446e-11 4.24844500e-09] [-9.32514255e-10 1.68962776e-09 4.24844500e-09] [ 9.32514255e-10 1.68962776e-09 -4.24844500e-09] [ 9.97003433e-10 -1.65239491e-09 -4.24844500e-09] [-1.92951769e-09 -3.72328446e-11 -4.24844500e-09] [ 9.97003433e-10 1.65239491e-09 -4.24844500e-09] [-1.92951769e-09 3.72328446e-11 -4.24844500e-09] [ 9.32514255e-10 -1.68962776e-09 -4.24844500e-09] [-9.32514255e-10 -1.68962776e-09 4.24844500e-09] [-9.97003433e-10 1.65239491e-09 4.24844500e-09] [ 1.92951769e-09 3.72328446e-11 4.24844500e-09]] stress = [-1.84933927e-11 -1.84933927e-11 1.49660950e-11 -5.82302040e-47 -4.61636416e-47 4.21498753e-27] energy per atom = -6.307179251229543 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0