element(s): ['H', 'Si'] AFLOW prototype label: A4B_mP20_14_4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.1198', '0.42040324', '0.63590172', '142.0989', '0.073948429', '0.56999054', '0.26972936', '0.30859996', '0.87492417', '0.72596794', '0.41282909', '0.42207058', '0.71969925', '0.20159378', '0.42637278', '0.73536999', '0.24890187', '0.57414252', '0.61289626'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'Si'] representative atom coordinates = [[0.92605157 0.56999054 0.80421907] [0.69140004 0.87492417 0.58263202] [0.58717091 0.42207058 0.69312984] [0.79840622 0.42637278 0.46622379] [0.75109813 0.57414252 0.63600561]] spacegroup = 14 cell = [[7.04, 0, 0], [0, 4.6748, 0], [-1.7107377394851, 0, 6.8610372099779]] ========================================= Step Time Energy fmax BFGS: 0 15:07:01 28.704304 18.3903 BFGS: 1 15:07:01 16.161571 12.6715 BFGS: 2 15:07:01 7.771940 8.1331 BFGS: 3 15:07:01 2.848652 4.5404 BFGS: 4 15:07:01 0.468178 2.1061 BFGS: 5 15:07:01 -0.115759 0.6258 BFGS: 6 15:07:01 -0.171378 0.1087 BFGS: 7 15:07:01 -0.172981 0.0407 BFGS: 8 15:07:01 -0.173179 0.0475 BFGS: 9 15:07:01 -0.173763 0.0600 BFGS: 10 15:07:01 -0.175012 0.0879 BFGS: 11 15:07:01 -0.177606 0.1325 BFGS: 12 15:07:01 -0.181411 0.1393 BFGS: 13 15:07:02 -0.185060 0.1028 BFGS: 14 15:07:02 -0.187166 0.0519 BFGS: 15 15:07:02 -0.188380 0.0910 BFGS: 16 15:07:02 -0.190402 0.1484 BFGS: 17 15:07:02 -0.195105 0.2278 BFGS: 18 15:07:02 -0.201143 0.2669 BFGS: 19 15:07:02 -0.207120 0.2672 BFGS: 20 15:07:02 -0.212853 0.2421 BFGS: 21 15:07:02 -0.217951 0.1967 BFGS: 22 15:07:02 -0.221927 0.1313 BFGS: 23 15:07:02 -0.224093 0.0398 BFGS: 24 15:07:02 -0.224373 0.0356 BFGS: 25 15:07:02 -0.224760 0.0414 BFGS: 26 15:07:03 -0.225246 0.0517 BFGS: 27 15:07:03 -0.226457 0.0857 BFGS: 28 15:07:04 -0.228923 0.1200 BFGS: 29 15:07:04 -0.232595 0.1324 BFGS: 30 15:07:04 -0.235741 0.1182 BFGS: 31 15:07:04 -0.238544 0.0879 BFGS: 32 15:07:04 -0.240823 0.0591 BFGS: 33 15:07:04 -0.242419 0.0658 BFGS: 34 15:07:04 -0.243374 0.0668 BFGS: 35 15:07:04 -0.245540 0.1000 BFGS: 36 15:07:05 -0.248893 0.1319 BFGS: 37 15:07:05 -0.252950 0.1345 BFGS: 38 15:07:05 -0.257201 0.0975 BFGS: 39 15:07:05 -0.259100 0.0378 BFGS: 40 15:07:06 -0.259363 0.0126 BFGS: 41 15:07:06 -0.259420 0.0107 BFGS: 42 15:07:06 -0.259452 0.0120 BFGS: 43 15:07:06 -0.259575 0.0167 BFGS: 44 15:07:06 -0.259810 0.0223 BFGS: 45 15:07:07 -0.260295 0.0280 BFGS: 46 15:07:07 -0.260921 0.0282 BFGS: 47 15:07:07 -0.261391 0.0226 BFGS: 48 15:07:07 -0.261587 0.0200 BFGS: 49 15:07:07 -0.261706 0.0201 BFGS: 50 15:07:08 -0.261924 0.0209 BFGS: 51 15:07:08 -0.262336 0.0218 BFGS: 52 15:07:08 -0.262901 0.0193 BFGS: 53 15:07:08 -0.263300 0.0106 BFGS: 54 15:07:08 -0.263412 0.0074 BFGS: 55 15:07:08 -0.263425 0.0069 BFGS: 56 15:07:08 -0.263430 0.0069 BFGS: 57 15:07:08 -0.263443 0.0070 BFGS: 58 15:07:08 -0.263472 0.0073 BFGS: 59 15:07:08 -0.263532 0.0080 BFGS: 60 15:07:08 -0.263621 0.0089 BFGS: 61 15:07:08 -0.263702 0.0097 BFGS: 62 15:07:08 -0.263745 0.0100 BFGS: 63 15:07:08 -0.263772 0.0100 BFGS: 64 15:07:08 -0.263819 0.0099 BFGS: 65 15:07:08 -0.263926 0.0096 BFGS: 66 15:07:08 -0.264153 0.0100 BFGS: 67 15:07:09 -0.264524 0.0104 BFGS: 68 15:07:09 -0.264884 0.0086 BFGS: 69 15:07:09 -0.265036 0.0047 BFGS: 70 15:07:09 -0.265059 0.0041 BFGS: 71 15:07:09 -0.265063 0.0043 BFGS: 72 15:07:09 -0.265068 0.0045 BFGS: 73 15:07:09 -0.265083 0.0048 BFGS: 74 15:07:09 -0.265118 0.0049 BFGS: 75 15:07:09 -0.265188 0.0054 BFGS: 76 15:07:09 -0.265291 0.0073 BFGS: 77 15:07:09 -0.265377 0.0079 BFGS: 78 15:07:09 -0.265415 0.0071 BFGS: 79 15:07:09 -0.265434 0.0062 BFGS: 80 15:07:09 -0.265461 0.0058 BFGS: 81 15:07:09 -0.265513 0.0049 BFGS: 82 15:07:10 -0.265588 0.0035 BFGS: 83 15:07:10 -0.265649 0.0025 BFGS: 84 15:07:10 -0.265669 0.0020 BFGS: 85 15:07:10 -0.265671 0.0017 BFGS: 86 15:07:10 -0.265672 0.0016 BFGS: 87 15:07:10 -0.265674 0.0015 BFGS: 88 15:07:10 -0.265677 0.0016 BFGS: 89 15:07:10 -0.265687 0.0021 BFGS: 90 15:07:10 -0.265707 0.0027 BFGS: 91 15:07:10 -0.265740 0.0031 BFGS: 92 15:07:10 -0.265772 0.0023 BFGS: 93 15:07:10 -0.265786 0.0010 BFGS: 94 15:07:10 -0.265788 0.0006 BFGS: 95 15:07:10 -0.265788 0.0005 BFGS: 96 15:07:11 -0.265788 0.0005 BFGS: 97 15:07:11 -0.265788 0.0006 BFGS: 98 15:07:11 -0.265789 0.0006 BFGS: 99 15:07:11 -0.265791 0.0008 BFGS: 100 15:07:11 -0.265794 0.0011 BFGS: 101 15:07:11 -0.265800 0.0013 BFGS: 102 15:07:11 -0.265806 0.0011 BFGS: 103 15:07:11 -0.265810 0.0005 BFGS: 104 15:07:12 -0.265810 0.0003 BFGS: 105 15:07:12 -0.265810 0.0003 BFGS: 106 15:07:12 -0.265810 0.0003 BFGS: 107 15:07:12 -0.265810 0.0003 BFGS: 108 15:07:12 -0.265810 0.0003 BFGS: 109 15:07:12 -0.265810 0.0003 BFGS: 110 15:07:12 -0.265810 0.0003 BFGS: 111 15:07:12 -0.265811 0.0004 BFGS: 112 15:07:12 -0.265812 0.0003 BFGS: 113 15:07:13 -0.265813 0.0003 BFGS: 114 15:07:13 -0.265813 0.0002 BFGS: 115 15:07:13 -0.265813 0.0001 BFGS: 116 15:07:13 -0.265814 0.0001 BFGS: 117 15:07:13 -0.265814 0.0001 BFGS: 118 15:07:13 -0.265814 0.0001 BFGS: 119 15:07:14 -0.265814 0.0001 BFGS: 120 15:07:14 -0.265814 0.0001 BFGS: 121 15:07:14 -0.265814 0.0001 BFGS: 122 15:07:14 -0.265814 0.0001 BFGS: 123 15:07:14 -0.265814 0.0001 BFGS: 124 15:07:15 -0.265814 0.0001 BFGS: 125 15:07:15 -0.265814 0.0001 BFGS: 126 15:07:15 -0.265814 0.0001 BFGS: 127 15:07:15 -0.265814 0.0001 BFGS: 128 15:07:15 -0.265814 0.0001 BFGS: 129 15:07:15 -0.265814 0.0001 BFGS: 130 15:07:16 -0.265814 0.0001 BFGS: 131 15:07:16 -0.265814 0.0000 BFGS: 132 15:07:16 -0.265814 0.0000 BFGS: 133 15:07:16 -0.265814 0.0000 BFGS: 134 15:07:16 -0.265814 0.0000 BFGS: 135 15:07:16 -0.265814 0.0000 BFGS: 136 15:07:16 -0.265814 0.0000 BFGS: 137 15:07:16 -0.265814 0.0000 BFGS: 138 15:07:17 -0.265814 0.0000 Minimization converged after 138 steps. Maximum force component: 2.572349137125893e-09 eV/Angstrom Maximum stress component: 1.871294861959362e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Si', 'Si', 'Si', 'Si'] basis = [[0.96219826 0.59694324 0.83390056] [0.03780174 0.09694324 0.66609944] [0.03780174 0.40305676 0.16609944] [0.96219826 0.90305676 0.33390056] [0.67725092 0.94528296 0.56482599] [0.32274908 0.44528296 0.93517401] [0.32274908 0.05471704 0.43517401] [0.67725092 0.55471704 0.06482599] [0.56412472 0.39167164 0.71523682] [0.43587528 0.89167164 0.78476318] [0.43587528 0.60832836 0.28476318] [0.56412472 0.10832836 0.21523682] [0.82079499 0.4056207 0.42324199] [0.17920501 0.9056207 0.07675801] [0.17920501 0.5943793 0.57675801] [0.82079499 0.0943793 0.92324199] [0.75613959 0.58540958 0.63410734] [0.24386041 0.08540958 0.86589266] [0.24386041 0.41459042 0.36589266] [0.75613959 0.91459042 0.13410734]] cellpar = Cell([[6.820523627190153, 5.560096761369852e-19, 0.21555186684542949], [4.494918751557374e-19, 4.501609997096489, 5.529351969381616e-18], [-1.44872251428627, 8.101260519439735e-18, 6.460708748942362]]) forces = [[-2.48085678e-10 8.72867124e-10 1.61157794e-09] [ 2.48085678e-10 8.72867124e-10 -1.61157794e-09] [ 2.48085678e-10 -8.72867124e-10 -1.61157794e-09] [-2.48085678e-10 -8.72867124e-10 1.61157794e-09] [ 1.65129607e-10 1.08744117e-09 -1.64389346e-09] [-1.65129607e-10 1.08744117e-09 1.64389346e-09] [-1.65129607e-10 -1.08744117e-09 1.64389346e-09] [ 1.65129607e-10 -1.08744117e-09 -1.64389346e-09] [-2.83872498e-10 -2.36662661e-10 -1.14557198e-09] [ 2.83872498e-10 -2.36662661e-10 1.14557198e-09] [ 2.83872498e-10 2.36662661e-10 1.14557198e-09] [-2.83872498e-10 2.36662661e-10 -1.14557198e-09] [ 2.57234914e-09 -7.47173217e-10 -4.63588320e-11] [-2.57234914e-09 -7.47173217e-10 4.63588320e-11] [-2.57234914e-09 7.47173217e-10 4.63588320e-11] [ 2.57234914e-09 7.47173217e-10 -4.63588320e-11] [ 4.39797897e-10 1.60769667e-10 -6.19349486e-11] [-4.39797897e-10 1.60769667e-10 6.19349486e-11] [-4.39797897e-10 -1.60769667e-10 6.19349486e-11] [ 4.39797897e-10 -1.60769667e-10 -6.19349486e-11]] stress = [ 1.13675638e-11 -1.87129486e-10 1.50678330e-11 -5.75358358e-30 4.96471032e-11 -8.73940256e-30] energy per atom = 0.000856230250549031 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0