element(s): ['S'] AFLOW prototype label: A_hP9_154_ac Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7424', '0.50395772', '0.90352165', '0.68512983', '0.43745927', '0.77166469'] model name: Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S'] representative atom coordinates = [[0.09647835 0. 0.66666667] [0.24767056 0.68512983 0.10499802]] spacegroup = 154 cell = [[8.7424, 0, 0], [-4.3712, 7.5711404900451, 0], [0, 0, 4.4058]] ========================================= Step Time Energy fmax BFGS: 0 15:50:33 -23.246990 2.841888 BFGS: 1 15:50:33 -24.031673 3.057468 BFGS: 2 15:50:33 -25.175577 2.975933 BFGS: 3 15:50:33 -23.690000 4.756841 BFGS: 4 15:50:33 -24.960645 4.719096 BFGS: 5 15:50:33 -24.257771 3.100086 BFGS: 6 15:50:33 -24.720326 3.343126 BFGS: 7 15:50:33 -24.686138 4.851368 BFGS: 8 15:50:33 -25.164586 3.511109 BFGS: 9 15:50:33 -25.272019 1.859589 BFGS: 10 15:50:33 -25.300448 1.139529 BFGS: 11 15:50:33 -25.313463 1.037751 BFGS: 12 15:50:33 -25.356103 0.885131 BFGS: 13 15:50:33 -25.396825 1.133302 BFGS: 14 15:50:33 -25.436213 1.237051 BFGS: 15 15:50:33 -25.473922 1.273152 BFGS: 16 15:50:33 -25.509659 1.272259 BFGS: 17 15:50:33 -25.543181 1.248864 BFGS: 18 15:50:33 -25.574279 1.209911 BFGS: 19 15:50:33 -25.602773 1.158579 BFGS: 20 15:50:33 -25.628497 1.095992 BFGS: 21 15:50:33 -25.651297 1.022003 BFGS: 22 15:50:33 -25.671033 0.935487 BFGS: 23 15:50:33 -25.687571 0.834299 BFGS: 24 15:50:33 -25.700791 0.714865 BFGS: 25 15:50:33 -25.710585 0.570999 BFGS: 26 15:50:33 -25.716867 0.390235 BFGS: 27 15:50:34 -25.719612 0.139178 BFGS: 28 15:50:34 -25.720077 0.109876 BFGS: 29 15:50:34 -25.721670 0.352916 BFGS: 30 15:50:34 -25.723586 0.664299 BFGS: 31 15:50:34 -25.729311 1.251884 BFGS: 32 15:50:34 -25.735429 1.604691 BFGS: 33 15:50:34 -25.742206 1.846260 BFGS: 34 15:50:34 -25.749550 2.026875 BFGS: 35 15:50:34 -25.757378 2.169439 BFGS: 36 15:50:34 -25.765645 2.285648 BFGS: 37 15:50:34 -25.774027 2.381128 BFGS: 38 15:50:34 -25.782950 2.465440 BFGS: 39 15:50:34 -25.792172 2.531617 BFGS: 40 15:50:34 -25.801883 2.588414 BFGS: 41 15:50:34 -25.812050 2.636820 BFGS: 42 15:50:34 -25.822671 2.677382 BFGS: 43 15:50:34 -25.833763 2.710623 BFGS: 44 15:50:34 -25.845352 2.737063 BFGS: 45 15:50:34 -25.857469 2.757193 BFGS: 46 15:50:34 -25.870150 2.771453 BFGS: 47 15:50:34 -25.883435 2.780219 BFGS: 48 15:50:35 -25.897367 2.783793 BFGS: 49 15:50:35 -25.911988 2.782388 BFGS: 50 15:50:35 -25.927347 2.776116 BFGS: 51 15:50:35 -25.943488 2.764969 BFGS: 52 15:50:35 -25.960458 2.748800 BFGS: 53 15:50:35 -25.977557 2.737138 BFGS: 54 15:50:35 -26.002157 2.633694 BFGS: 55 15:50:35 -26.037654 2.357582 BFGS: 56 15:50:35 -26.079436 1.707550 BFGS: 57 15:50:35 -26.108244 1.087488 BFGS: 58 15:50:35 -26.126807 0.696127 BFGS: 59 15:50:35 -26.139928 0.473517 BFGS: 60 15:50:35 -26.149716 0.316696 BFGS: 61 15:50:35 -26.155801 0.222314 BFGS: 62 15:50:36 -26.158100 0.193977 BFGS: 63 15:50:36 -26.156067 0.441109 BFGS: 64 15:50:36 -26.158707 0.049500 BFGS: 65 15:50:36 -26.158871 0.043651 BFGS: 66 15:50:36 -26.160130 0.087757 BFGS: 67 15:50:36 -26.160406 0.106921 BFGS: 68 15:50:36 -26.162259 0.122819 BFGS: 69 15:50:36 -26.164574 0.106754 BFGS: 70 15:50:36 -26.165043 0.071354 BFGS: 71 15:50:36 -26.165321 0.024241 BFGS: 72 15:50:36 -26.165353 0.022959 BFGS: 73 15:50:36 -26.165371 0.012324 BFGS: 74 15:50:36 -26.165373 0.004784 BFGS: 75 15:50:36 -26.165374 0.002994 BFGS: 76 15:50:36 -26.165375 0.006524 BFGS: 77 15:50:36 -26.165378 0.015785 BFGS: 78 15:50:36 -26.165386 0.030179 BFGS: 79 15:50:37 -26.165406 0.057481 BFGS: 80 15:50:37 -26.165463 0.117209 BFGS: 81 15:50:37 -26.165536 0.204741 BFGS: 82 15:50:37 -26.165739 0.203636 BFGS: 83 15:50:37 -26.167058 0.385643 BFGS: 84 15:50:37 -26.169367 0.330264 BFGS: 85 15:50:38 -26.171017 0.254956 BFGS: 86 15:50:38 -26.172084 0.413855 BFGS: 87 15:50:38 -26.173505 0.199600 BFGS: 88 15:50:38 -26.174725 0.064176 BFGS: 89 15:50:38 -26.174892 0.159990 BFGS: 90 15:50:38 -26.175400 0.050679 BFGS: 91 15:50:38 -26.175447 0.008346 BFGS: 92 15:50:38 -26.175458 0.015153 BFGS: 93 15:50:38 -26.175461 0.007822 BFGS: 94 15:50:38 -26.175462 0.001279 BFGS: 95 15:50:39 -26.175462 0.000046 BFGS: 96 15:50:39 -26.175462 0.000046 BFGS: 97 15:50:39 -26.175462 0.000020 BFGS: 98 15:50:39 -26.175462 0.000004 BFGS: 99 15:50:40 -26.175462 0.000001 BFGS: 100 15:50:40 -26.175462 0.000000 BFGS: 101 15:50:40 -26.175462 0.000000 BFGS: 102 15:50:40 -26.175462 0.000000 Minimization converged after 102 steps. Maximum force component: 5.6735716221759926e-09 eV/Angstrom Maximum stress component: 3.071426157663839e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[1.18322956e-01 1.58263251e-33 6.66666670e-01] [1.00000000e+00 1.18322956e-01 3.33333337e-01] [8.81677044e-01 8.81677044e-01 3.33333343e-09] [2.42238997e-01 7.08575339e-01 1.36037674e-01] [2.91424661e-01 5.33663658e-01 8.02704340e-01] [4.66336342e-01 7.57761003e-01 4.69371007e-01] [7.08575339e-01 2.42238997e-01 8.63962333e-01] [5.33663658e-01 2.91424661e-01 1.97295666e-01] [7.57761003e-01 4.66336342e-01 5.30629000e-01]] cellpar = Cell([[7.023876322105223, 2.1660609848606257e-17, 1.5279174031903495e-37], [-3.5119381610526115, 6.0828553279831565, 1.5774787138806593e-36], [6.626121577849903e-38, 4.087732401936525e-36, 4.912324224102763]]) forces = [[-5.67357162e-09 -1.74972669e-26 1.29171351e-30] [ 2.83678581e-09 -4.91345715e-09 2.58342702e-30] [ 2.83678581e-09 4.91345715e-09 1.39763471e-45] [-4.82780809e-09 1.53857692e-09 6.28612449e-11] [ 1.08145734e-09 -4.95029291e-09 6.28612449e-11] [ 3.74635074e-09 3.41171599e-09 6.28612449e-11] [ 3.74635074e-09 -3.41171599e-09 -6.28612449e-11] [-4.82780809e-09 -1.53857692e-09 -6.28612449e-11] [ 1.08145734e-09 4.95029291e-09 -6.28612449e-11]] stress = [-2.16848871e-11 -2.16848871e-11 -3.07142616e-11 -2.20001011e-33 -8.92312882e-48 -8.06299991e-27] energy per atom = -2.8211433598432856 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0