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 10:24:53 -5.032515 3.392993 BFGS: 1 10:24:53 -8.782606 8.923066 BFGS: 2 10:24:53 -14.738631 9.506889 BFGS: 3 10:24:53 -17.189715 4.773136 BFGS: 4 10:24:53 -17.506957 2.808216 BFGS: 5 10:24:53 -17.641938 0.627383 BFGS: 6 10:24:54 -17.675112 0.864833 BFGS: 7 10:24:54 -17.773128 1.066435 BFGS: 8 10:24:54 -17.867191 1.068009 BFGS: 9 10:24:54 -17.956625 0.980530 BFGS: 10 10:24:54 -18.039316 0.852248 BFGS: 11 10:24:55 -18.114526 0.707729 BFGS: 12 10:24:55 -18.182642 0.562595 BFGS: 13 10:24:55 -18.244897 0.429668 BFGS: 14 10:24:56 -18.303254 0.320998 BFGS: 15 10:24:56 -18.360260 0.267514 BFGS: 16 10:24:56 -18.418643 0.366994 BFGS: 17 10:24:56 -18.481224 0.395664 BFGS: 18 10:24:57 -18.549930 0.328058 BFGS: 19 10:24:57 -18.624393 0.442032 BFGS: 20 10:24:57 -18.700767 0.610273 BFGS: 21 10:24:57 -18.771319 0.807652 BFGS: 22 10:24:57 -18.825733 1.543957 BFGS: 23 10:24:57 -18.857441 2.436652 BFGS: 24 10:24:57 -18.879526 2.826304 BFGS: 25 10:24:57 -18.931337 3.101305 BFGS: 26 10:24:57 -18.998171 3.028012 BFGS: 27 10:24:57 -19.074138 2.584464 BFGS: 28 10:24:57 -19.142895 1.857213 BFGS: 29 10:24:57 -19.189877 1.077281 BFGS: 30 10:24:57 -19.215659 0.452312 BFGS: 31 10:24:58 -19.228928 0.081086 BFGS: 32 10:24:58 -19.237386 0.086033 BFGS: 33 10:24:58 -19.245704 0.142980 BFGS: 34 10:24:58 -19.257472 0.167983 BFGS: 35 10:24:58 -19.276437 0.176452 BFGS: 36 10:24:59 -19.306473 0.198556 BFGS: 37 10:24:59 -19.351552 0.301749 BFGS: 38 10:24:59 -19.415641 0.424358 BFGS: 39 10:24:59 -19.502598 0.565079 BFGS: 40 10:24:59 -19.616077 0.721997 BFGS: 41 10:24:59 -19.759430 0.892304 BFGS: 42 10:24:59 -19.933755 1.041250 BFGS: 43 10:24:59 -20.144052 1.214300 BFGS: 44 10:24:59 -20.393273 1.400273 BFGS: 45 10:24:59 -20.681852 1.584484 BFGS: 46 10:24:59 -21.008990 1.755590 BFGS: 47 10:24:59 -21.372396 1.903898 BFGS: 48 10:24:59 -21.768004 2.020840 BFGS: 49 10:24:59 -22.189803 2.099210 BFGS: 50 10:24:59 -22.629858 2.133829 BFGS: 51 10:24:59 -23.078620 2.122321 BFGS: 52 10:24:59 -23.525572 2.065729 BFGS: 53 10:24:59 -23.961255 1.972880 BFGS: 54 10:24:59 -24.376981 1.872274 BFGS: 55 10:24:59 -24.765118 1.717018 BFGS: 56 10:24:59 -25.119562 1.571588 BFGS: 57 10:24:59 -25.436016 1.424580 BFGS: 58 10:24:59 -25.712093 1.281929 BFGS: 59 10:24:59 -25.947255 1.148081 BFGS: 60 10:24:59 -26.142632 1.026008 BFGS: 61 10:24:59 -26.298001 0.903688 BFGS: 62 10:25:00 -26.418908 0.805048 BFGS: 63 10:25:00 -26.511774 0.722838 BFGS: 64 10:25:00 -26.581887 0.788052 BFGS: 65 10:25:00 -26.635041 1.011131 BFGS: 66 10:25:00 -26.677203 1.197932 BFGS: 67 10:25:00 -26.713860 1.343803 BFGS: 68 10:25:00 -26.749117 1.449454 BFGS: 69 10:25:00 -26.785250 1.520845 BFGS: 70 10:25:00 -26.823066 1.566472 BFGS: 71 10:25:00 -26.862564 1.594785 BFGS: 72 10:25:00 -26.903434 1.612894 BFGS: 73 10:25:00 -26.945328 1.626170 BFGS: 74 10:25:00 -26.987976 1.638304 BFGS: 75 10:25:00 -27.031210 1.651557 BFGS: 76 10:25:00 -27.074869 1.667522 BFGS: 77 10:25:00 -27.119375 1.684243 BFGS: 78 10:25:00 -27.164967 1.700468 BFGS: 79 10:25:00 -27.211737 1.715532 BFGS: 80 10:25:00 -27.259667 1.729177 BFGS: 81 10:25:00 -27.308665 1.741412 BFGS: 82 10:25:00 -27.358591 1.752407 BFGS: 83 10:25:00 -27.409279 1.762420 BFGS: 84 10:25:00 -27.460544 1.771752 BFGS: 85 10:25:00 -27.512203 1.780708 BFGS: 86 10:25:00 -27.564141 1.789251 BFGS: 87 10:25:00 -27.616341 1.796872 BFGS: 88 10:25:00 -27.668790 1.803075 BFGS: 89 10:25:00 -27.721459 1.807474 BFGS: 90 10:25:00 -27.774309 1.809768 BFGS: 91 10:25:00 -27.827289 1.809738 BFGS: 92 10:25:00 -27.880339 1.807231 BFGS: 93 10:25:00 -27.933393 1.802152 BFGS: 94 10:25:00 -27.986382 1.794456 BFGS: 95 10:25:00 -28.039229 1.784139 BFGS: 96 10:25:00 -28.091857 1.771232 BFGS: 97 10:25:00 -28.144186 1.755797 BFGS: 98 10:25:00 -28.196136 1.737916 BFGS: 99 10:25:00 -28.247628 1.717693 BFGS: 100 10:25:00 -28.298584 1.695244 BFGS: 101 10:25:00 -28.348930 1.670694 BFGS: 102 10:25:00 -28.398592 1.644175 BFGS: 103 10:25:00 -28.447502 1.615822 BFGS: 104 10:25:00 -28.495597 1.585768 BFGS: 105 10:25:00 -28.542816 1.554145 BFGS: 106 10:25:00 -28.589105 1.521082 BFGS: 107 10:25:00 -28.634413 1.486699 BFGS: 108 10:25:00 -28.678693 1.451111 BFGS: 109 10:25:00 -28.721905 1.414428 BFGS: 110 10:25:00 -28.764012 1.376748 BFGS: 111 10:25:00 -28.804979 1.338165 BFGS: 112 10:25:00 -28.844779 1.298762 BFGS: 113 10:25:00 -28.883386 1.258617 BFGS: 114 10:25:00 -28.920776 1.217800 BFGS: 115 10:25:00 -28.956930 1.176376 BFGS: 116 10:25:00 -28.991831 1.134403 BFGS: 117 10:25:00 -29.025464 1.091934 BFGS: 118 10:25:00 -29.057818 1.049021 BFGS: 119 10:25:01 -29.088881 1.005708 BFGS: 120 10:25:01 -29.118645 0.962042 BFGS: 121 10:25:01 -29.147103 0.918064 BFGS: 122 10:25:01 -29.174251 0.873818 BFGS: 123 10:25:01 -29.200084 0.829346 BFGS: 124 10:25:01 -29.224600 0.784693 BFGS: 125 10:25:01 -29.247800 0.739906 BFGS: 126 10:25:01 -29.269684 0.695033 BFGS: 127 10:25:01 -29.290256 0.650128 BFGS: 128 10:25:01 -29.309519 0.605248 BFGS: 129 10:25:01 -29.327480 0.560457 BFGS: 130 10:25:01 -29.344148 0.515824 BFGS: 131 10:25:01 -29.359532 0.471426 BFGS: 132 10:25:01 -29.373645 0.427348 BFGS: 133 10:25:01 -29.386502 0.383683 BFGS: 134 10:25:02 -29.398119 0.340538 BFGS: 135 10:25:02 -29.408516 0.298030 BFGS: 136 10:25:02 -29.417715 0.256291 BFGS: 137 10:25:02 -29.425740 0.215474 BFGS: 138 10:25:02 -29.432619 0.175756 BFGS: 139 10:25:02 -29.438383 0.137348 BFGS: 140 10:25:02 -29.443063 0.100511 BFGS: 141 10:25:02 -29.446698 0.065591 BFGS: 142 10:25:02 -29.449327 0.033085 BFGS: 143 10:25:02 -29.450996 0.008202 BFGS: 144 10:25:02 -29.451760 0.020247 BFGS: 145 10:25:02 -29.451836 0.023325 BFGS: 146 10:25:02 -29.451847 0.018350 BFGS: 147 10:25:02 -29.451861 0.002948 BFGS: 148 10:25:02 -29.451862 0.000253 BFGS: 149 10:25:02 -29.451862 0.000032 BFGS: 150 10:25:02 -29.451862 0.000003 BFGS: 151 10:25:02 -29.451862 0.000000 BFGS: 152 10:25:02 -29.451862 0.000000 Minimization converged after 152 steps. Maximum force component: 1.0632115250120252e-10 eV/Angstrom Maximum stress component: 2.001425243780901e-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 0.00000000e+00 5.00000000e-01] [3.08931588e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 6.91068412e-01 0.00000000e+00] [5.00000000e-01 3.08931588e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 6.91068412e-01] [0.00000000e+00 5.00000000e-01 3.08931588e-01] [5.00000000e-01 1.91068412e-01 5.75407082e-33] [5.00000000e-01 8.08931588e-01 5.11472962e-33] [1.91068412e-01 1.06556867e-32 5.00000000e-01] [8.08931588e-01 1.44917339e-32 5.00000000e-01] [1.33636372e-32 5.00000000e-01 8.08931588e-01] [7.69467010e-33 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([[7.229679318981743, 3.680122819825632e-33, -1.0960952521916507e-32], [6.915494335495756e-32, 7.229679318981743, 4.731532132901052e-17], [4.454479475656889e-32, 4.731532132901043e-17, 7.229679318981743]]) forces = [[-1.06321153e-10 -5.41206438e-44 1.61194024e-43] [ 1.06321153e-10 3.71302824e-32 7.42605647e-33] [-3.71302824e-32 -1.06321153e-10 -6.95821431e-28] [ 2.97042259e-32 1.06321153e-10 6.95888265e-28] [-6.55084923e-43 -6.95858561e-28 -1.06321153e-10] [ 4.45563388e-32 6.95873413e-28 1.06321153e-10] [-2.97042259e-32 -1.06321153e-10 -6.95828857e-28] [ 4.08433106e-32 1.06321153e-10 6.95806579e-28] [-1.06321153e-10 4.45563388e-32 3.71302824e-33] [ 1.06321153e-10 -2.97042259e-32 5.94084518e-32] [-2.97042259e-32 6.95858561e-28 1.06321153e-10] [ 1.11390847e-32 -6.95817718e-28 -1.06321153e-10] [-8.91126777e-32 -5.94084518e-32 -5.94084518e-32] [ 5.94084518e-32 -1.78225355e-31 2.74764090e-31] [-2.97042259e-32 2.35777293e-31 1.03964791e-31] [ 5.68266992e-64 5.94084518e-32 3.88804242e-49]] stress = [-2.00142524e-12 -2.00142524e-12 -2.00142524e-12 -4.05246875e-28 -1.57213969e-34 -1.39638994e-50] energy per atom = -1.8407413504596404 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0