element(s): ['H', 'P'] AFLOW prototype label: A3B_cP16_208_i_c Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0443', '0.60000636'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'P'] representative atom coordinates = [[0.60000636 0. 0.5 ] [0.75 0.75 0.75 ]] spacegroup = 208 cell = [[5.0443, 0, 0], [0, 5.0443, 0], [0, 0, 5.0443]] ========================================= Step Time Energy fmax BFGS: 0 01:27:10 -5.032515 3.3930 BFGS: 1 01:27:11 -8.782606 8.9231 BFGS: 2 01:27:11 -14.738631 9.5069 BFGS: 3 01:27:11 -17.189715 4.7731 BFGS: 4 01:27:11 -17.506957 2.8082 BFGS: 5 01:27:11 -17.641938 0.6274 BFGS: 6 01:27:11 -17.675112 0.8648 BFGS: 7 01:27:11 -17.773128 1.0664 BFGS: 8 01:27:11 -17.867191 1.0680 BFGS: 9 01:27:11 -17.956625 0.9805 BFGS: 10 01:27:11 -18.039316 0.8522 BFGS: 11 01:27:11 -18.114526 0.7077 BFGS: 12 01:27:11 -18.182642 0.5626 BFGS: 13 01:27:11 -18.244897 0.4297 BFGS: 14 01:27:11 -18.303254 0.3210 BFGS: 15 01:27:11 -18.360260 0.2675 BFGS: 16 01:27:11 -18.418643 0.3670 BFGS: 17 01:27:11 -18.481224 0.3957 BFGS: 18 01:27:11 -18.549930 0.3281 BFGS: 19 01:27:11 -18.624393 0.4420 BFGS: 20 01:27:11 -18.700767 0.6103 BFGS: 21 01:27:11 -18.771319 0.8077 BFGS: 22 01:27:11 -18.825733 1.5440 BFGS: 23 01:27:11 -18.857441 2.4367 BFGS: 24 01:27:11 -18.879526 2.8263 BFGS: 25 01:27:11 -18.931337 3.1013 BFGS: 26 01:27:12 -18.998171 3.0280 BFGS: 27 01:27:12 -19.074138 2.5845 BFGS: 28 01:27:12 -19.142895 1.8572 BFGS: 29 01:27:12 -19.189877 1.0773 BFGS: 30 01:27:12 -19.215659 0.4523 BFGS: 31 01:27:12 -19.228928 0.0811 BFGS: 32 01:27:12 -19.237386 0.0860 BFGS: 33 01:27:12 -19.245704 0.1430 BFGS: 34 01:27:12 -19.257472 0.1680 BFGS: 35 01:27:12 -19.276437 0.1765 BFGS: 36 01:27:12 -19.306473 0.1986 BFGS: 37 01:27:12 -19.351552 0.3017 BFGS: 38 01:27:12 -19.415641 0.4244 BFGS: 39 01:27:12 -19.502598 0.5651 BFGS: 40 01:27:12 -19.616077 0.7220 BFGS: 41 01:27:12 -19.759430 0.8923 BFGS: 42 01:27:12 -19.933755 1.0412 BFGS: 43 01:27:12 -20.144052 1.2143 BFGS: 44 01:27:12 -20.393273 1.4003 BFGS: 45 01:27:12 -20.681852 1.5845 BFGS: 46 01:27:12 -21.008990 1.7556 BFGS: 47 01:27:12 -21.372396 1.9039 BFGS: 48 01:27:12 -21.768004 2.0208 BFGS: 49 01:27:12 -22.189803 2.0992 BFGS: 50 01:27:12 -22.629858 2.1338 BFGS: 51 01:27:12 -23.078620 2.1223 BFGS: 52 01:27:12 -23.525572 2.0657 BFGS: 53 01:27:12 -23.961255 1.9729 BFGS: 54 01:27:12 -24.376981 1.8723 BFGS: 55 01:27:12 -24.765118 1.7170 BFGS: 56 01:27:12 -25.119562 1.5716 BFGS: 57 01:27:12 -25.436016 1.4246 BFGS: 58 01:27:12 -25.712093 1.2819 BFGS: 59 01:27:12 -25.947255 1.1481 BFGS: 60 01:27:13 -26.142632 1.0260 BFGS: 61 01:27:13 -26.298001 0.9037 BFGS: 62 01:27:13 -26.418908 0.8050 BFGS: 63 01:27:13 -26.511774 0.7228 BFGS: 64 01:27:13 -26.581887 0.7881 BFGS: 65 01:27:13 -26.635041 1.0111 BFGS: 66 01:27:13 -26.677203 1.1979 BFGS: 67 01:27:13 -26.713860 1.3438 BFGS: 68 01:27:13 -26.749117 1.4495 BFGS: 69 01:27:13 -26.785250 1.5208 BFGS: 70 01:27:13 -26.823066 1.5665 BFGS: 71 01:27:13 -26.862564 1.5948 BFGS: 72 01:27:13 -26.903434 1.6129 BFGS: 73 01:27:13 -26.945328 1.6262 BFGS: 74 01:27:13 -26.987976 1.6383 BFGS: 75 01:27:13 -27.031210 1.6516 BFGS: 76 01:27:13 -27.074869 1.6675 BFGS: 77 01:27:13 -27.119375 1.6842 BFGS: 78 01:27:13 -27.164967 1.7005 BFGS: 79 01:27:13 -27.211737 1.7155 BFGS: 80 01:27:13 -27.259667 1.7292 BFGS: 81 01:27:13 -27.308665 1.7414 BFGS: 82 01:27:13 -27.358591 1.7524 BFGS: 83 01:27:13 -27.409279 1.7624 BFGS: 84 01:27:13 -27.460544 1.7718 BFGS: 85 01:27:13 -27.512203 1.7807 BFGS: 86 01:27:13 -27.564141 1.7893 BFGS: 87 01:27:13 -27.616341 1.7969 BFGS: 88 01:27:13 -27.668790 1.8031 BFGS: 89 01:27:13 -27.721459 1.8075 BFGS: 90 01:27:13 -27.774309 1.8098 BFGS: 91 01:27:13 -27.827289 1.8097 BFGS: 92 01:27:13 -27.880339 1.8072 BFGS: 93 01:27:13 -27.933393 1.8022 BFGS: 94 01:27:13 -27.986382 1.7945 BFGS: 95 01:27:13 -28.039229 1.7841 BFGS: 96 01:27:13 -28.091857 1.7712 BFGS: 97 01:27:13 -28.144186 1.7558 BFGS: 98 01:27:13 -28.196136 1.7379 BFGS: 99 01:27:13 -28.247628 1.7177 BFGS: 100 01:27:13 -28.298584 1.6952 BFGS: 101 01:27:13 -28.348930 1.6707 BFGS: 102 01:27:13 -28.398592 1.6442 BFGS: 103 01:27:13 -28.447502 1.6158 BFGS: 104 01:27:13 -28.495597 1.5858 BFGS: 105 01:27:13 -28.542816 1.5541 BFGS: 106 01:27:13 -28.589105 1.5211 BFGS: 107 01:27:13 -28.634413 1.4867 BFGS: 108 01:27:13 -28.678693 1.4511 BFGS: 109 01:27:13 -28.721905 1.4144 BFGS: 110 01:27:13 -28.764012 1.3767 BFGS: 111 01:27:13 -28.804979 1.3382 BFGS: 112 01:27:13 -28.844779 1.2988 BFGS: 113 01:27:14 -28.883386 1.2586 BFGS: 114 01:27:14 -28.920776 1.2178 BFGS: 115 01:27:14 -28.956930 1.1764 BFGS: 116 01:27:14 -28.991831 1.1344 BFGS: 117 01:27:14 -29.025464 1.0919 BFGS: 118 01:27:14 -29.057818 1.0490 BFGS: 119 01:27:14 -29.088881 1.0057 BFGS: 120 01:27:14 -29.118645 0.9620 BFGS: 121 01:27:14 -29.147103 0.9181 BFGS: 122 01:27:14 -29.174251 0.8738 BFGS: 123 01:27:14 -29.200084 0.8293 BFGS: 124 01:27:14 -29.224600 0.7847 BFGS: 125 01:27:14 -29.247800 0.7399 BFGS: 126 01:27:14 -29.269684 0.6950 BFGS: 127 01:27:14 -29.290256 0.6501 BFGS: 128 01:27:14 -29.309519 0.6052 BFGS: 129 01:27:14 -29.327480 0.5605 BFGS: 130 01:27:14 -29.344148 0.5158 BFGS: 131 01:27:14 -29.359532 0.4714 BFGS: 132 01:27:14 -29.373645 0.4273 BFGS: 133 01:27:14 -29.386502 0.3837 BFGS: 134 01:27:14 -29.398119 0.3405 BFGS: 135 01:27:14 -29.408516 0.2980 BFGS: 136 01:27:14 -29.417715 0.2563 BFGS: 137 01:27:14 -29.425740 0.2155 BFGS: 138 01:27:14 -29.432619 0.1758 BFGS: 139 01:27:14 -29.438383 0.1373 BFGS: 140 01:27:14 -29.443063 0.1005 BFGS: 141 01:27:14 -29.446698 0.0656 BFGS: 142 01:27:14 -29.449327 0.0331 BFGS: 143 01:27:14 -29.450996 0.0082 BFGS: 144 01:27:14 -29.451760 0.0202 BFGS: 145 01:27:14 -29.451836 0.0233 BFGS: 146 01:27:14 -29.451847 0.0183 BFGS: 147 01:27:14 -29.451861 0.0029 BFGS: 148 01:27:14 -29.451862 0.0003 BFGS: 149 01:27:14 -29.451862 0.0000 BFGS: 150 01:27:14 -29.451862 0.0000 BFGS: 151 01:27:14 -29.451862 0.0000 BFGS: 152 01:27:14 -29.451862 0.0000 Minimization converged after 152 steps. Maximum force component: 1.0632402725810429e-10 eV/Angstrom Maximum stress component: 2.0014604561851345e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'P', 'P', 'P', 'P'] basis = [[6.91068412e-01 2.90367463e-33 5.00000000e-01] [3.08931588e-01 1.29466593e-32 5.00000000e-01] [5.00000000e-01 6.91068412e-01 2.77047854e-33] [5.00000000e-01 3.08931588e-01 1.22007613e-32] [2.64985560e-33 5.00000000e-01 6.91068412e-01] [1.17967037e-32 5.00000000e-01 3.08931588e-01] [5.00000000e-01 1.91068412e-01 0.00000000e+00] [5.00000000e-01 8.08931588e-01 0.00000000e+00] [1.91068412e-01 0.00000000e+00 5.00000000e-01] [8.08931588e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 8.08931588e-01] [0.00000000e+00 5.00000000e-01 1.91068412e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[7.229679318981742, -6.436523459870287e-32, 3.0073137660090514e-33], [-1.884456565260091e-32, 7.229679318981742, 3.3808785262648534e-18], [-9.25097715307541e-33, 3.3808785262648484e-18, 7.229679318981742]]) forces = [[-1.06324027e-10 -4.45563388e-32 -4.42273920e-44] [ 1.06324027e-10 7.42605647e-33 -7.42605647e-33] [-7.42605647e-33 -1.06324027e-10 -4.97435182e-29] [-1.48521129e-32 1.06324027e-10 4.97360921e-29] [-5.94084518e-32 -4.97360921e-29 -1.06324027e-10] [-5.56954236e-33 4.97360921e-29 1.06324027e-10] [-4.45563388e-32 -1.06324027e-10 -4.97360921e-29] [ 7.42605647e-33 1.06324027e-10 4.97026749e-29] [-1.06324027e-10 -2.22781694e-32 -6.31214800e-32] [ 1.06324027e-10 -1.48521129e-32 4.42273642e-44] [-1.48521129e-32 4.97063879e-29 1.06324027e-10] [ 1.36050453e-43 -4.97546573e-29 -1.06324027e-10] [-1.48521129e-32 -1.38908484e-50 -2.97042259e-32] [ 1.90045162e-65 -6.94542420e-51 -1.48521129e-32] [-2.78477118e-32 -1.85651412e-33 -3.71302824e-33] [ 3.80090323e-65 -1.38908484e-50 -2.97042259e-32]] stress = [-2.00146046e-12 -2.00146046e-12 -2.00146046e-12 4.71282487e-29 -1.65383730e-60 -4.85785741e-61] energy per atom = -1.84074135045964 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0