element(s): ['Ce', 'Si'] AFLOW prototype label: A5B3_tI32_140_cl_ah 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: ['7.9274', '1.771842', '0.38714745', '0.17929425', '0.14560079'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.17929425 0.67929425 0.14560079] [0. 0. 0.25 ] [0.38714745 0.88714745 0. ]] spacegroup = 140 cell = [[7.9274, 0, 0], [0, 7.9274, 0], [0, 0, 14.0461]] ========================================= Step Time Energy fmax BFGS: 0 13:59:46 -99.966994 3.0807 BFGS: 1 13:59:46 -100.787718 2.7973 BFGS: 2 13:59:46 -101.574866 2.4144 BFGS: 3 13:59:46 -102.231166 1.9648 BFGS: 4 13:59:46 -102.760619 1.4579 BFGS: 5 13:59:46 -103.159875 0.9170 BFGS: 6 13:59:46 -103.428173 0.4355 BFGS: 7 13:59:46 -103.577162 0.4808 BFGS: 8 13:59:46 -103.632708 0.6269 BFGS: 9 13:59:46 -103.698465 0.7015 BFGS: 10 13:59:46 -103.745976 0.6527 BFGS: 11 13:59:46 -103.774177 0.5311 BFGS: 12 13:59:46 -103.790517 0.4152 BFGS: 13 13:59:46 -103.808273 0.2985 BFGS: 14 13:59:46 -103.827826 0.2022 BFGS: 15 13:59:46 -103.839445 0.1829 BFGS: 16 13:59:46 -103.845222 0.1989 BFGS: 17 13:59:46 -103.851879 0.2120 BFGS: 18 13:59:46 -103.858841 0.2000 BFGS: 19 13:59:46 -103.864857 0.1617 BFGS: 20 13:59:46 -103.870078 0.2193 BFGS: 21 13:59:46 -103.877847 0.2818 BFGS: 22 13:59:46 -103.886814 0.3207 BFGS: 23 13:59:47 -103.896970 0.3454 BFGS: 24 13:59:47 -103.907987 0.3617 BFGS: 25 13:59:47 -103.919609 0.3724 BFGS: 26 13:59:47 -103.931661 0.3791 BFGS: 27 13:59:47 -103.944013 0.3828 BFGS: 28 13:59:47 -103.956566 0.3841 BFGS: 29 13:59:47 -103.969237 0.3835 BFGS: 30 13:59:47 -103.981955 0.3812 BFGS: 31 13:59:47 -103.994660 0.3776 BFGS: 32 13:59:47 -104.007300 0.3729 BFGS: 33 13:59:47 -104.019826 0.3673 BFGS: 34 13:59:47 -104.032201 0.3608 BFGS: 35 13:59:47 -104.044389 0.3536 BFGS: 36 13:59:47 -104.056360 0.3459 BFGS: 37 13:59:47 -104.068089 0.3376 BFGS: 38 13:59:47 -104.079555 0.3289 BFGS: 39 13:59:47 -104.090739 0.3198 BFGS: 40 13:59:47 -104.101623 0.3103 BFGS: 41 13:59:47 -104.112195 0.3005 BFGS: 42 13:59:47 -104.122441 0.2905 BFGS: 43 13:59:47 -104.132351 0.2801 BFGS: 44 13:59:47 -104.141913 0.2696 BFGS: 45 13:59:47 -104.151120 0.2588 BFGS: 46 13:59:47 -104.159961 0.2478 BFGS: 47 13:59:47 -104.168430 0.2366 BFGS: 48 13:59:47 -104.176518 0.2252 BFGS: 49 13:59:47 -104.184219 0.2136 BFGS: 50 13:59:47 -104.191525 0.2019 BFGS: 51 13:59:48 -104.198430 0.1900 BFGS: 52 13:59:48 -104.204926 0.1779 BFGS: 53 13:59:48 -104.211009 0.1657 BFGS: 54 13:59:48 -104.216670 0.1534 BFGS: 55 13:59:49 -104.221905 0.1409 BFGS: 56 13:59:49 -104.226707 0.1283 BFGS: 57 13:59:49 -104.231070 0.1156 BFGS: 58 13:59:49 -104.234989 0.1027 BFGS: 59 13:59:49 -104.238457 0.0898 BFGS: 60 13:59:50 -104.241469 0.0767 BFGS: 61 13:59:50 -104.244019 0.0636 BFGS: 62 13:59:50 -104.246102 0.0504 BFGS: 63 13:59:50 -104.247712 0.0371 BFGS: 64 13:59:50 -104.248844 0.0238 BFGS: 65 13:59:50 -104.249493 0.0105 BFGS: 66 13:59:50 -104.249662 0.0008 BFGS: 67 13:59:51 -104.249662 0.0005 BFGS: 68 13:59:51 -104.249662 0.0003 BFGS: 69 13:59:51 -104.249662 0.0001 BFGS: 70 13:59:51 -104.249662 0.0000 BFGS: 71 13:59:51 -104.249662 0.0000 BFGS: 72 13:59:51 -104.249662 0.0000 BFGS: 73 13:59:51 -104.249662 0.0000 BFGS: 74 13:59:52 -104.249662 0.0000 BFGS: 75 13:59:52 -104.249662 0.0000 Minimization converged after 75 steps. Maximum force component: 9.472238168272464e-10 eV/Angstrom Maximum stress component: 1.2206993416781018e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [9.01249754e-50 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.68147773e-01 6.68147773e-01 1.54122510e-01] [8.31852227e-01 3.31852227e-01 1.54122510e-01] [3.31852227e-01 1.68147773e-01 1.54122510e-01] [6.68147773e-01 8.31852227e-01 1.54122510e-01] [8.31852227e-01 6.68147773e-01 3.45877490e-01] [1.68147773e-01 3.31852227e-01 3.45877490e-01] [6.68147773e-01 1.68147773e-01 3.45877490e-01] [3.31852227e-01 8.31852227e-01 3.45877490e-01] [6.68147773e-01 1.68147773e-01 6.54122510e-01] [3.31852227e-01 8.31852227e-01 6.54122510e-01] [8.31852227e-01 6.68147773e-01 6.54122510e-01] [1.68147773e-01 3.31852227e-01 6.54122510e-01] [3.31852227e-01 1.68147773e-01 8.45877490e-01] [6.68147773e-01 8.31852227e-01 8.45877490e-01] [1.68147773e-01 6.68147773e-01 8.45877490e-01] [8.31852227e-01 3.31852227e-01 8.45877490e-01] [0.00000000e+00 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [6.16953056e-35 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [3.90330256e-01 8.90330256e-01 0.00000000e+00] [6.09669744e-01 1.09669744e-01 1.53068367e-34] [1.09669744e-01 3.90330256e-01 0.00000000e+00] [8.90330256e-01 6.09669744e-01 8.16364623e-34] [6.09669744e-01 8.90330256e-01 5.00000000e-01] [3.90330256e-01 1.09669744e-01 5.00000000e-01] [8.90330256e-01 3.90330256e-01 5.00000000e-01] [1.09669744e-01 6.09669744e-01 5.00000000e-01]] cellpar = Cell([[7.59198837975424, -1.82624306167138e-35, -1.5176679477409344e-32], [-3.2329034405354987e-35, 7.591988379754241, 2.3374871510774396e-17], [-8.391335225380146e-33, 4.2193451970577206e-17, 15.098586216804419]]) 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] [ 4.91652128e-10 4.91652128e-10 -9.47223817e-10] [-4.91652128e-10 -4.91652128e-10 -9.47223817e-10] [-4.91652128e-10 4.91652128e-10 -9.47223817e-10] [ 4.91652128e-10 -4.91652128e-10 -9.47223817e-10] [-4.91652128e-10 4.91652128e-10 9.47223817e-10] [ 4.91652128e-10 -4.91652128e-10 9.47223817e-10] [ 4.91652128e-10 4.91652128e-10 9.47223817e-10] [-4.91652128e-10 -4.91652128e-10 9.47223817e-10] [ 4.91652128e-10 4.91652128e-10 -9.47223817e-10] [-4.91652128e-10 -4.91652128e-10 -9.47223817e-10] [-4.91652128e-10 4.91652128e-10 -9.47223817e-10] [ 4.91652128e-10 -4.91652128e-10 -9.47223817e-10] [-4.91652128e-10 4.91652128e-10 9.47223817e-10] [ 4.91652128e-10 -4.91652128e-10 9.47223817e-10] [ 4.91652128e-10 4.91652128e-10 9.47223817e-10] [-4.91652128e-10 -4.91652128e-10 9.47223817e-10] [ 4.67892408e-32 4.67892408e-32 -7.44417774e-31] [ 1.03411268e-63 4.67892408e-32 -1.86104444e-30] [-1.99243057e-67 4.67892408e-32 1.44058768e-49] [ 4.67892408e-32 4.67892408e-32 3.72208887e-31] [ 1.12910897e-10 1.12910897e-10 3.47593323e-28] [-1.12910897e-10 -1.12910897e-10 -3.47453745e-28] [-1.12910897e-10 1.12910897e-10 3.47453745e-28] [ 1.12910897e-10 -1.12910897e-10 -3.47639850e-28] [-1.12910897e-10 1.12910897e-10 3.47453745e-28] [ 1.12910897e-10 -1.12910897e-10 -3.47639850e-28] [ 1.12910897e-10 1.12910897e-10 3.47639850e-28] [-1.12910897e-10 -1.12910897e-10 -3.47453745e-28]] stress = [-1.22069934e-10 -1.22069934e-10 -1.09263820e-10 -5.53374492e-26 8.60238011e-34 3.82022419e-49] energy per atom = -3.23127583166963 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0