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 16:50:48 28.704304 18.390277 BFGS: 1 16:50:48 16.161571 12.671540 BFGS: 2 16:50:49 7.771940 8.133146 BFGS: 3 16:50:49 2.848652 4.540414 BFGS: 4 16:50:49 0.468178 2.106063 BFGS: 5 16:50:50 -0.115759 0.625825 BFGS: 6 16:50:50 -0.171378 0.108707 BFGS: 7 16:50:51 -0.172981 0.040694 BFGS: 8 16:50:51 -0.173179 0.047514 BFGS: 9 16:50:52 -0.173763 0.059966 BFGS: 10 16:50:52 -0.175012 0.087861 BFGS: 11 16:50:53 -0.177606 0.132478 BFGS: 12 16:50:54 -0.181411 0.139343 BFGS: 13 16:50:54 -0.185060 0.102790 BFGS: 14 16:50:55 -0.187166 0.051947 BFGS: 15 16:50:56 -0.188380 0.090962 BFGS: 16 16:50:56 -0.190402 0.148361 BFGS: 17 16:50:57 -0.195105 0.227840 BFGS: 18 16:50:57 -0.201143 0.266933 BFGS: 19 16:50:58 -0.207120 0.267205 BFGS: 20 16:50:58 -0.212853 0.242067 BFGS: 21 16:50:59 -0.217951 0.196665 BFGS: 22 16:50:59 -0.221927 0.131317 BFGS: 23 16:50:59 -0.224093 0.039779 BFGS: 24 16:51:00 -0.224373 0.035600 BFGS: 25 16:51:00 -0.224760 0.041430 BFGS: 26 16:51:01 -0.225246 0.051696 BFGS: 27 16:51:01 -0.226457 0.085658 BFGS: 28 16:51:02 -0.228923 0.119970 BFGS: 29 16:51:02 -0.232595 0.132363 BFGS: 30 16:51:03 -0.235741 0.118214 BFGS: 31 16:51:03 -0.238544 0.087940 BFGS: 32 16:51:04 -0.240823 0.059102 BFGS: 33 16:51:04 -0.242419 0.065757 BFGS: 34 16:51:04 -0.243374 0.066804 BFGS: 35 16:51:05 -0.245540 0.100045 BFGS: 36 16:51:05 -0.248893 0.131902 BFGS: 37 16:51:05 -0.252950 0.134502 BFGS: 38 16:51:05 -0.257201 0.097461 BFGS: 39 16:51:06 -0.259100 0.037788 BFGS: 40 16:51:06 -0.259363 0.012552 BFGS: 41 16:51:07 -0.259420 0.010663 BFGS: 42 16:51:07 -0.259452 0.011976 BFGS: 43 16:51:08 -0.259575 0.016682 BFGS: 44 16:51:08 -0.259810 0.022277 BFGS: 45 16:51:08 -0.260295 0.028000 BFGS: 46 16:51:09 -0.260921 0.028212 BFGS: 47 16:51:09 -0.261391 0.022613 BFGS: 48 16:51:10 -0.261587 0.020048 BFGS: 49 16:51:10 -0.261706 0.020092 BFGS: 50 16:51:11 -0.261924 0.020946 BFGS: 51 16:51:11 -0.262336 0.021805 BFGS: 52 16:51:12 -0.262901 0.019339 BFGS: 53 16:51:12 -0.263300 0.010582 BFGS: 54 16:51:12 -0.263412 0.007359 BFGS: 55 16:51:13 -0.263425 0.006910 BFGS: 56 16:51:13 -0.263430 0.006908 BFGS: 57 16:51:14 -0.263443 0.007016 BFGS: 58 16:51:14 -0.263472 0.007322 BFGS: 59 16:51:15 -0.263532 0.008010 BFGS: 60 16:51:15 -0.263621 0.008948 BFGS: 61 16:51:16 -0.263702 0.009705 BFGS: 62 16:51:16 -0.263745 0.009986 BFGS: 63 16:51:16 -0.263772 0.009983 BFGS: 64 16:51:17 -0.263819 0.009863 BFGS: 65 16:51:17 -0.263926 0.009639 BFGS: 66 16:51:17 -0.264153 0.010017 BFGS: 67 16:51:17 -0.264524 0.010431 BFGS: 68 16:51:18 -0.264884 0.008649 BFGS: 69 16:51:18 -0.265036 0.004707 BFGS: 70 16:51:19 -0.265059 0.004072 BFGS: 71 16:51:19 -0.265063 0.004295 BFGS: 72 16:51:19 -0.265068 0.004502 BFGS: 73 16:51:19 -0.265083 0.004766 BFGS: 74 16:51:20 -0.265118 0.004949 BFGS: 75 16:51:20 -0.265188 0.005395 BFGS: 76 16:51:20 -0.265291 0.007275 BFGS: 77 16:51:20 -0.265377 0.007889 BFGS: 78 16:51:21 -0.265415 0.007124 BFGS: 79 16:51:21 -0.265434 0.006233 BFGS: 80 16:51:21 -0.265461 0.005756 BFGS: 81 16:51:22 -0.265513 0.004910 BFGS: 82 16:51:22 -0.265588 0.003512 BFGS: 83 16:51:22 -0.265649 0.002470 BFGS: 84 16:51:23 -0.265669 0.001956 BFGS: 85 16:51:23 -0.265671 0.001695 BFGS: 86 16:51:23 -0.265672 0.001608 BFGS: 87 16:51:23 -0.265674 0.001486 BFGS: 88 16:51:24 -0.265677 0.001601 BFGS: 89 16:51:24 -0.265687 0.002079 BFGS: 90 16:51:24 -0.265707 0.002688 BFGS: 91 16:51:24 -0.265740 0.003085 BFGS: 92 16:51:24 -0.265772 0.002257 BFGS: 93 16:51:24 -0.265786 0.000999 BFGS: 94 16:51:24 -0.265788 0.000590 BFGS: 95 16:51:24 -0.265788 0.000540 BFGS: 96 16:51:25 -0.265788 0.000543 BFGS: 97 16:51:25 -0.265788 0.000570 BFGS: 98 16:51:25 -0.265789 0.000647 BFGS: 99 16:51:25 -0.265791 0.000841 BFGS: 100 16:51:25 -0.265794 0.001134 BFGS: 101 16:51:25 -0.265800 0.001340 BFGS: 102 16:51:25 -0.265806 0.001106 BFGS: 103 16:51:25 -0.265810 0.000489 BFGS: 104 16:51:26 -0.265810 0.000287 BFGS: 105 16:51:26 -0.265810 0.000280 BFGS: 106 16:51:26 -0.265810 0.000282 BFGS: 107 16:51:26 -0.265810 0.000290 BFGS: 108 16:51:26 -0.265810 0.000301 BFGS: 109 16:51:27 -0.265810 0.000319 BFGS: 110 16:51:27 -0.265810 0.000341 BFGS: 111 16:51:27 -0.265811 0.000358 BFGS: 112 16:51:28 -0.265812 0.000341 BFGS: 113 16:51:28 -0.265813 0.000291 BFGS: 114 16:51:28 -0.265813 0.000162 BFGS: 115 16:51:28 -0.265813 0.000145 BFGS: 116 16:51:29 -0.265814 0.000138 BFGS: 117 16:51:29 -0.265814 0.000135 BFGS: 118 16:51:29 -0.265814 0.000126 BFGS: 119 16:51:29 -0.265814 0.000111 BFGS: 120 16:51:30 -0.265814 0.000096 BFGS: 121 16:51:30 -0.265814 0.000094 BFGS: 122 16:51:30 -0.265814 0.000077 BFGS: 123 16:51:30 -0.265814 0.000055 BFGS: 124 16:51:31 -0.265814 0.000058 BFGS: 125 16:51:31 -0.265814 0.000060 BFGS: 126 16:51:31 -0.265814 0.000059 BFGS: 127 16:51:31 -0.265814 0.000059 BFGS: 128 16:51:31 -0.265814 0.000058 BFGS: 129 16:51:31 -0.265814 0.000056 BFGS: 130 16:51:32 -0.265814 0.000052 BFGS: 131 16:51:32 -0.265814 0.000045 BFGS: 132 16:51:32 -0.265814 0.000034 BFGS: 133 16:51:33 -0.265814 0.000032 BFGS: 134 16:51:33 -0.265814 0.000017 BFGS: 135 16:51:33 -0.265814 0.000004 BFGS: 136 16:51:33 -0.265814 0.000001 BFGS: 137 16:51:33 -0.265814 0.000000 BFGS: 138 16:51:33 -0.265814 0.000000 Minimization converged after 138 steps. Maximum force component: 2.5723565411049705e-09 eV/Angstrom Maximum stress component: 1.8712906413095883e-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([[6.82052362719024, -2.0479432110360933e-19, 0.215551866844429], [-2.7484897694441885e-19, 4.501609997096337, 1.3614249565526352e-18], [-1.4487225142853368, 2.04034152509142e-18, 6.460708748942641]]) forces = [[-2.48093138e-10 8.72864913e-10 1.61156764e-09] [ 2.48093138e-10 8.72864913e-10 -1.61156764e-09] [ 2.48093138e-10 -8.72864913e-10 -1.61156764e-09] [-2.48093138e-10 -8.72864913e-10 1.61156764e-09] [ 1.65138739e-10 1.08741572e-09 -1.64388975e-09] [-1.65138739e-10 1.08741572e-09 1.64388975e-09] [-1.65138739e-10 -1.08741572e-09 1.64388975e-09] [ 1.65138739e-10 -1.08741572e-09 -1.64388975e-09] [-2.83851904e-10 -2.36658963e-10 -1.14557652e-09] [ 2.83851904e-10 -2.36658963e-10 1.14557652e-09] [ 2.83851904e-10 2.36658963e-10 1.14557652e-09] [-2.83851904e-10 2.36658963e-10 -1.14557652e-09] [ 2.57235654e-09 -7.47186643e-10 -4.63771947e-11] [-2.57235654e-09 -7.47186643e-10 4.63771947e-11] [-2.57235654e-09 7.47186643e-10 4.63771947e-11] [ 2.57235654e-09 7.47186643e-10 -4.63771947e-11] [ 4.39767087e-10 1.60804492e-10 -6.19108588e-11] [-4.39767087e-10 1.60804492e-10 6.19108588e-11] [-4.39767087e-10 -1.60804492e-10 6.19108588e-11] [ 4.39767087e-10 -1.60804492e-10 -6.19108588e-11]] stress = [ 1.13686573e-11 -1.87129064e-10 1.50673339e-11 3.51812830e-30 4.96472188e-11 5.34390245e-30] energy per atom = 0.0008562302505489338 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0