element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_2ij_fi Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'z3', '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: ['12.9556', '0.39637686', '0.15445561', '0.42048389', '0.6672946', '0.26609614', '0.98156786', '0.30021946', '0.2710218', '0.22266968', '0.92485531', '0.18977244'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42048389 0.42048389 0.6672946 ] [0.26609614 0.26609614 0.98156786] [0.22266968 0.92485531 0.18977244] [0.15445561 0. 0. ] [0.30021946 0.30021946 0.2710218 ]] spacegroup = 121 cell = [[12.9556, 0, 0], [0, 12.9556, 0], [0, 0, 5.1353]] ========================================= Step Time Energy fmax BFGS: 0 16:10:07 -287.082616 31.506412 BFGS: 1 16:10:07 -314.175152 13.501082 BFGS: 2 16:10:07 -313.063807 8.474529 BFGS: 3 16:10:07 -310.052308 134.775910 BFGS: 4 16:10:08 -314.346085 6.179918 BFGS: 5 16:10:08 -314.584773 5.251240 BFGS: 6 16:10:08 -314.817880 3.603247 BFGS: 7 16:10:08 -312.777136 66.211094 BFGS: 8 16:10:09 -314.964471 4.226705 BFGS: 9 16:10:09 -315.047873 4.678752 BFGS: 10 16:10:10 -315.029522 25.326084 BFGS: 11 16:10:10 -315.184221 4.206362 BFGS: 12 16:10:11 -315.262657 2.687514 BFGS: 13 16:10:11 -315.189152 27.113835 BFGS: 14 16:10:12 -315.363904 1.603780 BFGS: 15 16:10:13 -315.406787 2.857026 BFGS: 16 16:10:13 -315.438854 9.894744 BFGS: 17 16:10:14 -315.487712 4.431520 BFGS: 18 16:10:14 -315.510483 3.817983 BFGS: 19 16:10:14 -315.525974 0.986354 BFGS: 20 16:10:15 -315.536259 1.035324 BFGS: 21 16:10:15 -315.542699 0.350116 BFGS: 22 16:10:16 -315.551666 0.479650 BFGS: 23 16:10:16 -315.557699 0.831081 BFGS: 24 16:10:16 -315.563951 0.973410 BFGS: 25 16:10:17 -315.571879 0.894779 BFGS: 26 16:10:17 -315.583196 0.398206 BFGS: 27 16:10:17 -315.589919 0.251424 BFGS: 28 16:10:18 -315.601780 1.205915 BFGS: 29 16:10:18 -315.611255 1.610880 BFGS: 30 16:10:18 -315.620925 1.580628 BFGS: 31 16:10:18 -315.630018 1.402937 BFGS: 32 16:10:18 -315.638576 1.209464 BFGS: 33 16:10:18 -315.646756 1.030156 BFGS: 34 16:10:18 -315.654668 0.879624 BFGS: 35 16:10:18 -315.662375 0.858586 BFGS: 36 16:10:18 -315.669909 0.819657 BFGS: 37 16:10:18 -315.677284 0.766089 BFGS: 38 16:10:18 -315.684499 0.700821 BFGS: 39 16:10:18 -315.691539 0.626560 BFGS: 40 16:10:19 -315.698379 0.545791 BFGS: 41 16:10:19 -315.704981 0.460778 BFGS: 42 16:10:19 -315.711300 0.373626 BFGS: 43 16:10:19 -315.717284 0.286509 BFGS: 44 16:10:19 -315.722879 0.202487 BFGS: 45 16:10:19 -315.728027 0.132744 BFGS: 46 16:10:19 -315.732672 0.135956 BFGS: 47 16:10:19 -315.736768 0.180007 BFGS: 48 16:10:19 -315.740279 0.220790 BFGS: 49 16:10:20 -315.743201 0.259251 BFGS: 50 16:10:20 -315.745588 0.322070 BFGS: 51 16:10:20 -315.747673 0.367143 BFGS: 52 16:10:20 -315.749932 0.355220 BFGS: 53 16:10:20 -315.753542 0.274542 BFGS: 54 16:10:20 -315.758038 0.167933 BFGS: 55 16:10:20 -315.760850 0.078554 BFGS: 56 16:10:20 -315.762619 0.081739 BFGS: 57 16:10:20 -315.763763 0.066827 BFGS: 58 16:10:21 -315.764210 0.031245 BFGS: 59 16:10:21 -315.764189 0.021909 BFGS: 60 16:10:21 -315.764131 0.017349 BFGS: 61 16:10:21 -315.764084 0.017171 BFGS: 62 16:10:22 -315.764059 0.034736 BFGS: 63 16:10:22 -315.764122 0.085132 BFGS: 64 16:10:22 -315.764362 0.149653 BFGS: 65 16:10:22 -315.764831 0.205306 BFGS: 66 16:10:22 -315.765534 0.226150 BFGS: 67 16:10:22 -315.766467 0.189375 BFGS: 68 16:10:22 -315.767509 0.076770 BFGS: 69 16:10:22 -315.768197 0.064395 BFGS: 70 16:10:22 -315.768228 0.122658 BFGS: 71 16:10:22 -315.767972 0.080376 BFGS: 72 16:10:22 -315.767852 0.039759 BFGS: 73 16:10:23 -315.767822 0.015140 BFGS: 74 16:10:23 -315.767832 0.001261 BFGS: 75 16:10:23 -315.767852 0.000418 BFGS: 76 16:10:23 -315.767863 0.000499 BFGS: 77 16:10:23 -315.767868 0.000542 BFGS: 78 16:10:23 -315.767873 0.000290 BFGS: 79 16:10:23 -315.767875 0.000058 BFGS: 80 16:10:23 -315.767875 0.000011 BFGS: 81 16:10:23 -315.767875 0.000006 BFGS: 82 16:10:23 -315.767875 0.000001 BFGS: 83 16:10:24 -315.767875 0.000000 BFGS: 84 16:10:24 -315.767875 0.000000 BFGS: 85 16:10:24 -315.767875 0.000000 BFGS: 86 16:10:24 -315.767875 0.000000 BFGS: 87 16:10:24 -315.767875 0.000000 BFGS: 88 16:10:25 -315.767875 0.000000 Minimization converged after 88 steps. Maximum force component: 8.704387954475097e-09 eV/Angstrom Maximum stress component: 5.301446089531194e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.18528726e-01 4.18528726e-01 6.46932280e-01] [5.81471274e-01 5.81471274e-01 6.46932280e-01] [4.18528726e-01 5.81471274e-01 3.53067720e-01] [5.81471274e-01 4.18528726e-01 3.53067720e-01] [9.18528726e-01 9.18528726e-01 1.46932280e-01] [8.14712737e-02 8.14712737e-02 1.46932280e-01] [9.18528726e-01 8.14712737e-02 8.53067720e-01] [8.14712737e-02 9.18528726e-01 8.53067720e-01] [2.63417091e-01 2.63417091e-01 9.94807101e-01] [7.36582909e-01 7.36582909e-01 9.94807101e-01] [2.63417091e-01 7.36582909e-01 5.19289911e-03] [7.36582909e-01 2.63417091e-01 5.19289911e-03] [7.63417091e-01 7.63417091e-01 4.94807101e-01] [2.36582909e-01 2.36582909e-01 4.94807101e-01] [7.63417091e-01 2.36582909e-01 5.05192899e-01] [2.36582909e-01 7.63417091e-01 5.05192899e-01] [2.23515072e-01 9.22895043e-01 1.88922295e-01] [7.76484928e-01 7.71049567e-02 1.88922295e-01] [9.22895043e-01 7.76484928e-01 8.11077705e-01] [7.71049567e-02 2.23515072e-01 8.11077705e-01] [7.76484928e-01 9.22895043e-01 8.11077705e-01] [2.23515072e-01 7.71049567e-02 8.11077705e-01] [7.71049567e-02 7.76484928e-01 1.88922295e-01] [9.22895043e-01 2.23515072e-01 1.88922295e-01] [7.23515072e-01 4.22895043e-01 6.88922295e-01] [2.76484928e-01 5.77104957e-01 6.88922295e-01] [4.22895043e-01 2.76484928e-01 3.11077705e-01] [5.77104957e-01 7.23515072e-01 3.11077705e-01] [2.76484928e-01 4.22895043e-01 3.11077705e-01] [7.23515072e-01 5.77104957e-01 3.11077705e-01] [5.77104957e-01 2.76484928e-01 6.88922295e-01] [4.22895043e-01 7.23515072e-01 6.88922295e-01] [1.59891245e-01 1.54062641e-33 1.00000000e+00] [8.40108755e-01 9.24436969e-33 1.00000000e+00] [6.85555605e-17 8.40108755e-01 1.00000000e+00] [6.85555605e-17 1.59891245e-01 1.00000000e+00] [6.59891245e-01 5.00000000e-01 5.00000000e-01] [3.40108755e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.40108755e-01 5.00000000e-01] [5.00000000e-01 6.59891245e-01 5.00000000e-01] [2.98110095e-01 2.98110095e-01 2.74715362e-01] [7.01889905e-01 7.01889905e-01 2.74715362e-01] [2.98110095e-01 7.01889905e-01 7.25284638e-01] [7.01889905e-01 2.98110095e-01 7.25284638e-01] [7.98110095e-01 7.98110095e-01 7.74715362e-01] [2.01889905e-01 2.01889905e-01 7.74715362e-01] [7.98110095e-01 2.01889905e-01 2.25284638e-01] [2.01889905e-01 7.98110095e-01 2.25284638e-01]] cellpar = Cell([[12.679077103386524, -4.34845602223711e-35, 1.1808148543292334e-37], [-2.1625188850903915e-35, 12.679077103386513, 2.594292253555572e-19], [1.7344464901446676e-36, 1.0809631139620081e-19, 5.3013011140823485]]) forces = [[ 2.02793744e-10 2.02793744e-10 -9.21753674e-10] [-2.02793744e-10 -2.02793744e-10 -9.21753674e-10] [ 2.02793744e-10 -2.02793744e-10 9.21753674e-10] [-2.02793744e-10 2.02793744e-10 9.21753674e-10] [ 2.02793744e-10 2.02793744e-10 -9.21753674e-10] [-2.02793744e-10 -2.02793744e-10 -9.21753674e-10] [ 2.02793744e-10 -2.02793744e-10 9.21753674e-10] [-2.02793744e-10 2.02793744e-10 9.21753674e-10] [ 8.16725740e-11 8.16725740e-11 1.11970320e-10] [-8.16725740e-11 -8.16725740e-11 1.11970320e-10] [ 8.16725740e-11 -8.16725740e-11 -1.11970320e-10] [-8.16725740e-11 8.16725740e-11 -1.11970320e-10] [ 8.16725740e-11 8.16725740e-11 1.11970320e-10] [-8.16725740e-11 -8.16725740e-11 1.11970320e-10] [ 8.16725740e-11 -8.16725740e-11 -1.11970320e-10] [-8.16725740e-11 8.16725740e-11 -1.11970320e-10] [-2.25218836e-10 -2.02925013e-10 -9.54064915e-11] [ 2.25218836e-10 2.02925013e-10 -9.54064915e-11] [-2.02925013e-10 2.25218836e-10 9.54064915e-11] [ 2.02925013e-10 -2.25218836e-10 9.54064915e-11] [ 2.25218836e-10 -2.02925013e-10 9.54064915e-11] [-2.25218836e-10 2.02925013e-10 9.54064915e-11] [ 2.02925013e-10 2.25218836e-10 -9.54064915e-11] [-2.02925013e-10 -2.25218836e-10 -9.54064915e-11] [-2.25218836e-10 -2.02925013e-10 -9.54064915e-11] [ 2.25218836e-10 2.02925013e-10 -9.54064915e-11] [-2.02925013e-10 2.25218836e-10 9.54064915e-11] [ 2.02925013e-10 -2.25218836e-10 9.54064915e-11] [ 2.25218836e-10 -2.02925013e-10 9.54064915e-11] [-2.25218836e-10 2.02925013e-10 9.54064915e-11] [ 2.02925013e-10 2.25218836e-10 -9.54064915e-11] [-2.02925013e-10 -2.25218836e-10 -9.54064915e-11] [ 8.70438795e-09 -2.98536945e-44 -4.18198920e-29] [-8.70438795e-09 2.98536092e-44 3.76379028e-29] [-4.00081130e-29 -8.70438795e-09 -1.78102287e-28] [ 4.00081130e-29 8.70438795e-09 1.11190459e-28] [ 8.70438795e-09 -3.00060847e-29 -1.67279568e-29] [-8.70438795e-09 5.00101412e-29 3.34559136e-29] [ 1.48460359e-44 -8.70438795e-09 -1.78102287e-28] [-1.48460359e-44 8.70438795e-09 1.11190459e-28] [ 9.98898330e-10 9.98898330e-10 7.24706853e-10] [-9.98898330e-10 -9.98898330e-10 7.24706853e-10] [ 9.98898330e-10 -9.98898330e-10 -7.24706853e-10] [-9.98898330e-10 9.98898330e-10 -7.24706853e-10] [ 9.98898330e-10 9.98898330e-10 7.24706853e-10] [-9.98898330e-10 -9.98898330e-10 7.24706853e-10] [ 9.98898330e-10 -9.98898330e-10 -7.24706853e-10] [-9.98898330e-10 9.98898330e-10 -7.24706853e-10]] stress = [-5.30144609e-11 -5.30144609e-11 1.96365573e-11 4.89697962e-29 4.69451044e-32 -1.45848617e-49] energy per atom = -6.482484292394836 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0