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 11:35:38 -5.032515 3.392993 BFGS: 1 11:35:38 -8.782606 8.923066 BFGS: 2 11:35:38 -14.738631 9.506889 BFGS: 3 11:35:39 -17.189715 4.773136 BFGS: 4 11:35:39 -17.506957 2.808216 BFGS: 5 11:35:39 -17.641938 0.627383 BFGS: 6 11:35:39 -17.675112 0.864833 BFGS: 7 11:35:39 -17.773128 1.066435 BFGS: 8 11:35:39 -17.867191 1.068009 BFGS: 9 11:35:39 -17.956625 0.980530 BFGS: 10 11:35:39 -18.039316 0.852248 BFGS: 11 11:35:39 -18.114526 0.707729 BFGS: 12 11:35:39 -18.182642 0.562595 BFGS: 13 11:35:39 -18.244897 0.429668 BFGS: 14 11:35:39 -18.303254 0.320998 BFGS: 15 11:35:39 -18.360260 0.267514 BFGS: 16 11:35:39 -18.418643 0.366994 BFGS: 17 11:35:39 -18.481224 0.395664 BFGS: 18 11:35:39 -18.549930 0.328058 BFGS: 19 11:35:39 -18.624393 0.442032 BFGS: 20 11:35:39 -18.700767 0.610273 BFGS: 21 11:35:39 -18.771319 0.807652 BFGS: 22 11:35:39 -18.825733 1.543957 BFGS: 23 11:35:39 -18.857441 2.436652 BFGS: 24 11:35:39 -18.879526 2.826304 BFGS: 25 11:35:39 -18.931337 3.101305 BFGS: 26 11:35:39 -18.998171 3.028012 BFGS: 27 11:35:39 -19.074138 2.584464 BFGS: 28 11:35:40 -19.142895 1.857213 BFGS: 29 11:35:40 -19.189877 1.077281 BFGS: 30 11:35:40 -19.215659 0.452312 BFGS: 31 11:35:40 -19.228928 0.081086 BFGS: 32 11:35:40 -19.237386 0.086033 BFGS: 33 11:35:40 -19.245704 0.142980 BFGS: 34 11:35:40 -19.257472 0.167983 BFGS: 35 11:35:40 -19.276437 0.176452 BFGS: 36 11:35:40 -19.306473 0.198556 BFGS: 37 11:35:40 -19.351552 0.301749 BFGS: 38 11:35:40 -19.415641 0.424358 BFGS: 39 11:35:40 -19.502598 0.565079 BFGS: 40 11:35:40 -19.616077 0.721997 BFGS: 41 11:35:40 -19.759430 0.892304 BFGS: 42 11:35:40 -19.933755 1.041250 BFGS: 43 11:35:40 -20.144052 1.214300 BFGS: 44 11:35:40 -20.393273 1.400273 BFGS: 45 11:35:40 -20.681852 1.584484 BFGS: 46 11:35:40 -21.008990 1.755590 BFGS: 47 11:35:40 -21.372396 1.903898 BFGS: 48 11:35:40 -21.768004 2.020840 BFGS: 49 11:35:40 -22.189803 2.099210 BFGS: 50 11:35:40 -22.629858 2.133829 BFGS: 51 11:35:40 -23.078620 2.122321 BFGS: 52 11:35:40 -23.525572 2.065729 BFGS: 53 11:35:40 -23.961255 1.972880 BFGS: 54 11:35:40 -24.376981 1.872274 BFGS: 55 11:35:40 -24.765118 1.717018 BFGS: 56 11:35:40 -25.119562 1.571588 BFGS: 57 11:35:40 -25.436016 1.424580 BFGS: 58 11:35:40 -25.712093 1.281929 BFGS: 59 11:35:40 -25.947255 1.148081 BFGS: 60 11:35:40 -26.142632 1.026008 BFGS: 61 11:35:40 -26.298001 0.903688 BFGS: 62 11:35:40 -26.418908 0.805048 BFGS: 63 11:35:41 -26.511774 0.722838 BFGS: 64 11:35:41 -26.581887 0.788052 BFGS: 65 11:35:41 -26.635041 1.011131 BFGS: 66 11:35:41 -26.677203 1.197932 BFGS: 67 11:35:41 -26.713860 1.343803 BFGS: 68 11:35:41 -26.749117 1.449454 BFGS: 69 11:35:41 -26.785250 1.520845 BFGS: 70 11:35:41 -26.823066 1.566472 BFGS: 71 11:35:41 -26.862564 1.594785 BFGS: 72 11:35:41 -26.903434 1.612894 BFGS: 73 11:35:41 -26.945328 1.626170 BFGS: 74 11:35:41 -26.987976 1.638304 BFGS: 75 11:35:41 -27.031210 1.651557 BFGS: 76 11:35:41 -27.074869 1.667522 BFGS: 77 11:35:41 -27.119375 1.684243 BFGS: 78 11:35:41 -27.164967 1.700468 BFGS: 79 11:35:41 -27.211737 1.715532 BFGS: 80 11:35:41 -27.259667 1.729177 BFGS: 81 11:35:41 -27.308665 1.741412 BFGS: 82 11:35:41 -27.358591 1.752407 BFGS: 83 11:35:41 -27.409279 1.762420 BFGS: 84 11:35:41 -27.460544 1.771752 BFGS: 85 11:35:41 -27.512203 1.780708 BFGS: 86 11:35:41 -27.564141 1.789251 BFGS: 87 11:35:41 -27.616341 1.796872 BFGS: 88 11:35:41 -27.668790 1.803075 BFGS: 89 11:35:41 -27.721459 1.807474 BFGS: 90 11:35:41 -27.774309 1.809768 BFGS: 91 11:35:41 -27.827289 1.809738 BFGS: 92 11:35:41 -27.880339 1.807231 BFGS: 93 11:35:41 -27.933393 1.802152 BFGS: 94 11:35:41 -27.986382 1.794456 BFGS: 95 11:35:41 -28.039229 1.784139 BFGS: 96 11:35:41 -28.091857 1.771232 BFGS: 97 11:35:41 -28.144186 1.755797 BFGS: 98 11:35:41 -28.196136 1.737916 BFGS: 99 11:35:41 -28.247628 1.717693 BFGS: 100 11:35:41 -28.298584 1.695244 BFGS: 101 11:35:41 -28.348930 1.670694 BFGS: 102 11:35:41 -28.398592 1.644175 BFGS: 103 11:35:41 -28.447502 1.615822 BFGS: 104 11:35:41 -28.495597 1.585768 BFGS: 105 11:35:41 -28.542816 1.554145 BFGS: 106 11:35:41 -28.589105 1.521082 BFGS: 107 11:35:41 -28.634413 1.486699 BFGS: 108 11:35:41 -28.678693 1.451111 BFGS: 109 11:35:41 -28.721905 1.414428 BFGS: 110 11:35:41 -28.764012 1.376748 BFGS: 111 11:35:41 -28.804979 1.338165 BFGS: 112 11:35:41 -28.844779 1.298762 BFGS: 113 11:35:41 -28.883386 1.258617 BFGS: 114 11:35:41 -28.920776 1.217800 BFGS: 115 11:35:41 -28.956930 1.176376 BFGS: 116 11:35:41 -28.991831 1.134403 BFGS: 117 11:35:41 -29.025464 1.091934 BFGS: 118 11:35:42 -29.057818 1.049021 BFGS: 119 11:35:42 -29.088881 1.005708 BFGS: 120 11:35:42 -29.118645 0.962042 BFGS: 121 11:35:42 -29.147103 0.918064 BFGS: 122 11:35:42 -29.174251 0.873818 BFGS: 123 11:35:42 -29.200084 0.829346 BFGS: 124 11:35:42 -29.224600 0.784693 BFGS: 125 11:35:42 -29.247800 0.739906 BFGS: 126 11:35:42 -29.269684 0.695033 BFGS: 127 11:35:42 -29.290256 0.650128 BFGS: 128 11:35:42 -29.309519 0.605248 BFGS: 129 11:35:42 -29.327480 0.560457 BFGS: 130 11:35:42 -29.344148 0.515824 BFGS: 131 11:35:42 -29.359532 0.471426 BFGS: 132 11:35:42 -29.373645 0.427348 BFGS: 133 11:35:42 -29.386502 0.383683 BFGS: 134 11:35:42 -29.398119 0.340538 BFGS: 135 11:35:42 -29.408516 0.298030 BFGS: 136 11:35:42 -29.417715 0.256291 BFGS: 137 11:35:42 -29.425740 0.215474 BFGS: 138 11:35:42 -29.432619 0.175756 BFGS: 139 11:35:42 -29.438383 0.137348 BFGS: 140 11:35:42 -29.443063 0.100511 BFGS: 141 11:35:42 -29.446698 0.065591 BFGS: 142 11:35:42 -29.449327 0.033085 BFGS: 143 11:35:42 -29.450996 0.008202 BFGS: 144 11:35:42 -29.451760 0.020247 BFGS: 145 11:35:42 -29.451836 0.023325 BFGS: 146 11:35:42 -29.451847 0.018350 BFGS: 147 11:35:42 -29.451861 0.002948 BFGS: 148 11:35:42 -29.451862 0.000253 BFGS: 149 11:35:42 -29.451862 0.000032 BFGS: 150 11:35:42 -29.451862 0.000003 BFGS: 151 11:35:42 -29.451862 0.000000 BFGS: 152 11:35:42 -29.451862 0.000000 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