element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 15:35:50 -251.651928 0.8474 BFGS: 1 15:35:51 -251.718069 0.8411 BFGS: 2 15:35:51 -251.885076 0.8156 BFGS: 3 15:35:51 -251.977725 0.7907 BFGS: 4 15:35:52 -252.054243 0.7661 BFGS: 5 15:35:52 -252.132241 0.7418 BFGS: 6 15:35:52 -252.214220 0.7178 BFGS: 7 15:35:52 -252.299476 0.6939 BFGS: 8 15:35:53 -252.386838 0.6702 BFGS: 9 15:35:53 -252.475212 0.6465 BFGS: 10 15:35:53 -252.563673 0.6230 BFGS: 11 15:35:53 -252.651475 0.5994 BFGS: 12 15:35:53 -252.738026 0.5760 BFGS: 13 15:35:53 -252.822867 0.5525 BFGS: 14 15:35:53 -252.905642 0.5290 BFGS: 15 15:35:53 -252.986080 0.5054 BFGS: 16 15:35:54 -253.063969 0.4818 BFGS: 17 15:35:54 -253.140946 0.4879 BFGS: 18 15:35:54 -253.214637 0.4657 BFGS: 19 15:35:55 -253.285735 0.4437 BFGS: 20 15:35:55 -253.354138 0.4216 BFGS: 21 15:35:56 -253.419757 0.3995 BFGS: 22 15:35:57 -253.482520 0.3775 BFGS: 23 15:35:57 -253.542360 0.3553 BFGS: 24 15:35:58 -253.599218 0.3331 BFGS: 25 15:35:58 -253.653040 0.3109 BFGS: 26 15:35:58 -253.703777 0.2887 BFGS: 27 15:35:58 -253.751377 0.2664 BFGS: 28 15:35:59 -253.795787 0.2439 BFGS: 29 15:35:59 -253.836943 0.2213 BFGS: 30 15:35:59 -253.874801 0.1987 BFGS: 31 15:35:59 -253.909304 0.1760 BFGS: 32 15:36:00 -253.940396 0.1670 BFGS: 33 15:36:00 -253.968014 0.1595 BFGS: 34 15:36:01 -253.992097 0.1508 BFGS: 35 15:36:01 -254.012578 0.1405 BFGS: 36 15:36:01 -254.030801 0.1309 BFGS: 37 15:36:02 -254.045570 0.1191 BFGS: 38 15:36:02 -254.056804 0.1044 BFGS: 39 15:36:03 -254.065432 0.1338 BFGS: 40 15:36:03 -254.071421 0.1046 BFGS: 41 15:36:04 -254.075045 0.1083 BFGS: 42 15:36:04 -254.084513 0.1035 BFGS: 43 15:36:05 -254.087811 0.0888 BFGS: 44 15:36:05 -254.089704 0.0741 BFGS: 45 15:36:06 -254.091334 0.0637 BFGS: 46 15:36:06 -254.093975 0.0543 BFGS: 47 15:36:07 -254.096484 0.0507 BFGS: 48 15:36:07 -254.098027 0.0571 BFGS: 49 15:36:07 -254.098759 0.0643 BFGS: 50 15:36:08 -254.099382 0.0701 BFGS: 51 15:36:08 -254.100132 0.0740 BFGS: 52 15:36:08 -254.100935 0.0743 BFGS: 53 15:36:09 -254.101775 0.0715 BFGS: 54 15:36:09 -254.102809 0.0669 BFGS: 55 15:36:10 -254.104269 0.0617 BFGS: 56 15:36:10 -254.106218 0.0811 BFGS: 57 15:36:10 -254.108460 0.1202 BFGS: 58 15:36:10 -254.110780 0.1330 BFGS: 59 15:36:10 -254.113218 0.1175 BFGS: 60 15:36:10 -254.115895 0.0814 BFGS: 61 15:36:10 -254.118307 0.0578 BFGS: 62 15:36:10 -254.120650 0.0703 BFGS: 63 15:36:10 -254.122973 0.0842 BFGS: 64 15:36:10 -254.125279 0.0861 BFGS: 65 15:36:10 -254.127520 0.0760 BFGS: 66 15:36:11 -254.129551 0.0497 BFGS: 67 15:36:11 -254.130690 0.0284 BFGS: 68 15:36:11 -254.131160 0.0180 BFGS: 69 15:36:11 -254.131425 0.0152 BFGS: 70 15:36:11 -254.131556 0.0107 BFGS: 71 15:36:11 -254.131694 0.0111 BFGS: 72 15:36:11 -254.131796 0.0106 BFGS: 73 15:36:11 -254.131868 0.0093 BFGS: 74 15:36:11 -254.131918 0.0083 BFGS: 75 15:36:11 -254.131963 0.0072 BFGS: 76 15:36:11 -254.131996 0.0051 BFGS: 77 15:36:12 -254.132013 0.0050 BFGS: 78 15:36:12 -254.132020 0.0034 BFGS: 79 15:36:12 -254.132024 0.0015 BFGS: 80 15:36:12 -254.132026 0.0012 BFGS: 81 15:36:13 -254.132026 0.0013 BFGS: 82 15:36:13 -254.132027 0.0013 BFGS: 83 15:36:13 -254.132027 0.0012 BFGS: 84 15:36:13 -254.132028 0.0009 BFGS: 85 15:36:14 -254.132028 0.0005 BFGS: 86 15:36:14 -254.132028 0.0002 BFGS: 87 15:36:14 -254.132028 0.0001 BFGS: 88 15:36:14 -254.132028 0.0001 BFGS: 89 15:36:15 -254.132028 0.0000 BFGS: 90 15:36:15 -254.132028 0.0000 BFGS: 91 15:36:15 -254.132028 0.0000 BFGS: 92 15:36:15 -254.132028 0.0000 BFGS: 93 15:36:15 -254.132028 0.0000 BFGS: 94 15:36:16 -254.132028 0.0000 BFGS: 95 15:36:16 -254.132028 0.0000 BFGS: 96 15:36:16 -254.132028 0.0000 BFGS: 97 15:36:16 -254.132028 0.0000 BFGS: 98 15:36:17 -254.132028 0.0000 BFGS: 99 15:36:17 -254.132028 0.0000 BFGS: 100 15:36:17 -254.132028 0.0000 BFGS: 101 15:36:17 -254.132028 0.0000 Minimization converged after 101 steps. Maximum force component: 7.251367598637716e-09 eV/Angstrom Maximum stress component: 4.5023548273894406e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.42774369] [0.66666666 0.33333334 0.57225631] [0.33333333 0.66666667 0.57372424] [0.66666666 0.33333334 0.42627576] [0.13467767 0.86532233 0.50031095] [0.13467767 0.26935535 0.50031095] [0.73064465 0.86532233 0.50031095] [0.86532232 0.13467768 0.49968905] [0.26935534 0.13467768 0.49968905] [0.86532232 0.73064466 0.49968905] [0.20630279 0.79369721 0.62465079] [0.20630279 0.41260559 0.62465079] [0.58739441 0.79369721 0.62465079] [0.7936972 0.2063028 0.37534921] [0.41260559 0.2063028 0.37534921] [0.7936972 0.58739441 0.37534921] [0.20663106 0.79336894 0.3763548 ] [0.20663106 0.41326213 0.3763548 ] [0.58673787 0.79336894 0.3763548 ] [0.79336893 0.20663107 0.6236452 ] [0.41326213 0.20663107 0.6236452 ] [0.79336893 0.58673787 0.6236452 ] [0.62035334 0.99887047 0.29135179] [0.00112953 0.62148288 0.29135179] [0.37851712 0.37964666 0.29135179] [0.99887046 0.62035335 0.70864821] [0.62148288 0.00112954 0.70864821] [0.37964665 0.37851712 0.70864821] [0.37964665 0.00112954 0.70864821] [0.99887046 0.37851712 0.70864821] [0.62148288 0.62035335 0.70864821] [0.00112953 0.37964666 0.29135179] [0.37851712 0.99887047 0.29135179] [0.62035334 0.62148288 0.29135179] [0.75332867 0.7557854 0.16830176] [0.2442146 0.99754328 0.16830176] [0.00245672 0.24667133 0.16830176] [0.75578539 0.75332867 0.83169824] [0.99754327 0.24421461 0.83169824] [0.24667133 0.00245673 0.83169824] [0.24667133 0.24421461 0.83169824] [0.75578539 0.00245673 0.83169824] [0.99754327 0.75332867 0.83169824] [0.2442146 0.24667133 0.16830176] [0.00245672 0.7557854 0.16830176] [0.75332867 0.99754328 0.16830176] [0.57779783 0.91074855 0.05574232] [0.08925145 0.66704928 0.05574232] [0.33295072 0.42220217 0.05574232] [0.91074855 0.57779783 0.94425768] [0.66704928 0.08925145 0.94425768] [0.42220217 0.33295072 0.94425768] [0.42220217 0.08925145 0.94425768] [0.91074855 0.33295072 0.94425768] [0.66704928 0.57779783 0.94425768] [0.08925145 0.42220217 0.05574232] [0.33295072 0.91074855 0.05574232] [0.57779783 0.66704928 0.05574232]] cellpar = Cell([[9.619260045791012, 1.979045231555317e-17, 1.142994333977404e-37], [-4.809630022895506, 8.330523565263682, -4.234817314654268e-37], [-4.6759167055555905e-36, -8.362785787663188e-37, 15.81258507578174]]) forces = [[ 3.95221781e-31 -4.10726523e-31 5.72994152e-09] [-1.58088712e-31 -2.73817682e-31 -5.72994152e-09] [-6.32354849e-31 3.30097849e-46 -6.26618033e-09] [ 5.73071582e-31 -5.81862574e-31 6.26618033e-09] [ 3.75859051e-10 -2.17002324e-10 -5.12849249e-09] [-4.80679139e-26 4.34004648e-10 -5.12849249e-09] [-3.75859051e-10 -2.17002324e-10 -5.12849249e-09] [-3.75859051e-10 2.17002324e-10 5.12849249e-09] [ 3.75859051e-10 2.17002324e-10 5.12849249e-09] [ 1.69864083e-26 -4.34004648e-10 5.12849249e-09] [ 7.89076611e-10 -4.55573594e-10 3.08098598e-09] [-8.55839733e-26 9.11147188e-10 3.08098598e-09] [-7.89076611e-10 -4.55573594e-10 3.08098598e-09] [-7.89076611e-10 4.55573594e-10 -3.08098598e-09] [ 7.89076611e-10 4.55573594e-10 -3.08098598e-09] [-1.78136033e-26 -9.11147188e-10 -3.08098598e-09] [-2.27179092e-09 1.31161910e-09 2.35215963e-09] [-6.41233717e-26 -2.62323820e-09 2.35215963e-09] [ 2.27179092e-09 1.31161910e-09 2.35215963e-09] [ 2.27179092e-09 -1.31161910e-09 -2.35215963e-09] [-2.27179092e-09 -1.31161910e-09 -2.35215963e-09] [-5.56262088e-25 2.62323820e-09 -2.35215963e-09] [-1.04169617e-10 -2.30942336e-10 2.00722516e-10] [ 2.52086739e-10 2.52576336e-11 2.00722516e-10] [-1.47917122e-10 2.05684703e-10 2.00722516e-10] [-1.47917122e-10 -2.05684703e-10 -2.00722516e-10] [-1.04169617e-10 2.30942336e-10 -2.00722516e-10] [ 2.52086739e-10 -2.52576336e-11 -2.00722516e-10] [ 1.04169617e-10 2.30942336e-10 -2.00722516e-10] [-2.52086739e-10 -2.52576336e-11 -2.00722516e-10] [ 1.47917122e-10 -2.05684703e-10 -2.00722516e-10] [ 1.47917122e-10 2.05684703e-10 2.00722516e-10] [ 1.04169617e-10 -2.30942336e-10 2.00722516e-10] [-2.52086739e-10 2.52576336e-11 2.00722516e-10] [ 3.19987793e-09 -6.52570769e-09 -2.80390432e-09] [ 4.05148967e-09 6.03402942e-09 -2.80390432e-09] [-7.25136760e-09 4.91678268e-10 -2.80390432e-09] [-7.25136760e-09 -4.91678268e-10 2.80390432e-09] [ 3.19987793e-09 6.52570769e-09 2.80390432e-09] [ 4.05148967e-09 -6.03402942e-09 2.80390432e-09] [-3.19987793e-09 6.52570769e-09 2.80390432e-09] [-4.05148967e-09 -6.03402942e-09 2.80390432e-09] [ 7.25136760e-09 -4.91678268e-10 2.80390432e-09] [ 7.25136760e-09 4.91678268e-10 -2.80390432e-09] [-3.19987793e-09 -6.52570769e-09 -2.80390432e-09] [-4.05148967e-09 6.03402942e-09 -2.80390432e-09] [ 5.52430922e-09 2.60634270e-09 2.14011952e-09] [-5.01931359e-09 3.48102077e-09 2.14011952e-09] [-5.04995623e-10 -6.08736347e-09 2.14011952e-09] [-5.04995623e-10 6.08736347e-09 -2.14011952e-09] [ 5.52430922e-09 -2.60634270e-09 -2.14011952e-09] [-5.01931359e-09 -3.48102077e-09 -2.14011952e-09] [-5.52430922e-09 -2.60634270e-09 -2.14011952e-09] [ 5.01931359e-09 -3.48102077e-09 -2.14011952e-09] [ 5.04995623e-10 6.08736347e-09 -2.14011952e-09] [ 5.04995623e-10 -6.08736347e-09 2.14011952e-09] [-5.52430922e-09 2.60634270e-09 2.14011952e-09] [ 5.01931359e-09 3.48102077e-09 2.14011952e-09]] stress = [-4.50235483e-11 -4.50235483e-11 2.88557442e-11 2.49524974e-33 4.09431022e-47 6.17385925e-27] energy per atom = -4.310851980888457 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0