element(s): ['F'] AFLOW prototype label: A_mC8_12_2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8094', '0.58699694', '1.3990085', '120.0917', '0.04532285', '0.099407641', '0.092585838', '0.59973549'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F'] representative atom coordinates = [[0.04532285 0. 0.09940764] [0.09258584 0. 0.59973549]] spacegroup = 12 cell = [[5.8094, 0, 0], [0, 3.4101, 0], [-4.0749597328677, 0, 7.032022037473]] ========================================= Step Time Energy fmax BFGS: 0 16:33:16 -6.369104 2.453169 BFGS: 1 16:33:16 -6.071828 4.969092 BFGS: 2 16:33:16 -6.503457 0.341797 BFGS: 3 16:33:16 -6.508829 0.379223 BFGS: 4 16:33:16 -6.518851 0.604823 BFGS: 5 16:33:16 -6.538232 0.848433 BFGS: 6 16:33:16 -6.557487 1.007404 BFGS: 7 16:33:16 -6.577445 1.104795 BFGS: 8 16:33:16 -6.598409 1.082256 BFGS: 9 16:33:17 -6.619609 1.072072 BFGS: 10 16:33:17 -6.640243 1.000016 BFGS: 11 16:33:17 -6.659611 0.920591 BFGS: 12 16:33:17 -6.677341 0.828901 BFGS: 13 16:33:17 -6.693275 0.738552 BFGS: 14 16:33:18 -6.707418 0.650650 BFGS: 15 16:33:18 -6.719857 0.568544 BFGS: 16 16:33:18 -6.730718 0.492617 BFGS: 17 16:33:18 -6.740135 0.423416 BFGS: 18 16:33:18 -6.748245 0.360741 BFGS: 19 16:33:18 -6.755173 0.304378 BFGS: 20 16:33:18 -6.761036 0.253924 BFGS: 21 16:33:19 -6.765937 0.208980 BFGS: 22 16:33:19 -6.769973 0.169108 BFGS: 23 16:33:19 -6.773228 0.133889 BFGS: 24 16:33:19 -6.775779 0.102908 BFGS: 25 16:33:19 -6.777697 0.075773 BFGS: 26 16:33:19 -6.779046 0.052111 BFGS: 27 16:33:19 -6.779885 0.031584 BFGS: 28 16:33:19 -6.780276 0.023482 BFGS: 29 16:33:19 -6.780342 0.024685 BFGS: 30 16:33:20 -6.780397 0.025064 BFGS: 31 16:33:20 -6.780588 0.028415 BFGS: 32 16:33:20 -6.780990 0.029539 BFGS: 33 16:33:20 -6.781860 0.018443 BFGS: 34 16:33:20 -6.783003 0.169221 BFGS: 35 16:33:20 -6.783741 0.167216 BFGS: 36 16:33:20 -6.784766 0.120075 BFGS: 37 16:33:20 -6.785390 0.166488 BFGS: 38 16:33:20 -6.785313 0.141424 BFGS: 39 16:33:20 -6.785852 0.038226 BFGS: 40 16:33:20 -6.786028 0.103036 BFGS: 41 16:33:21 -6.786179 0.064957 BFGS: 42 16:33:21 -6.786302 0.052698 BFGS: 43 16:33:21 -6.786423 0.010723 BFGS: 44 16:33:21 -6.786359 0.129310 BFGS: 45 16:33:21 -6.786484 0.012924 BFGS: 46 16:33:21 -6.786507 0.011976 BFGS: 47 16:33:21 -6.786511 0.073580 BFGS: 48 16:33:21 -6.786554 0.013087 BFGS: 49 16:33:21 -6.786573 0.012802 BFGS: 50 16:33:21 -6.786498 0.137764 BFGS: 51 16:33:21 -6.786636 0.025602 BFGS: 52 16:33:21 -6.786678 0.023756 BFGS: 53 16:33:21 -6.784765 0.520049 BFGS: 54 16:33:21 -6.786751 0.037728 BFGS: 55 16:33:21 -6.786817 0.041564 BFGS: 56 16:33:21 -6.786711 0.338054 BFGS: 57 16:33:21 -6.787174 0.048821 BFGS: 58 16:33:21 -6.787456 0.025611 BFGS: 59 16:33:21 -6.787232 0.358599 BFGS: 60 16:33:21 -6.787909 0.025810 BFGS: 61 16:33:21 -6.788172 0.043837 BFGS: 62 16:33:21 -6.788732 0.205847 BFGS: 63 16:33:21 -6.789214 0.123344 BFGS: 64 16:33:21 -6.790292 0.075838 BFGS: 65 16:33:21 -6.790968 0.125348 BFGS: 66 16:33:21 -6.791451 0.072288 BFGS: 67 16:33:21 -6.791565 0.014707 BFGS: 68 16:33:21 -6.791559 0.048393 BFGS: 69 16:33:21 -6.791585 0.003322 BFGS: 70 16:33:21 -6.791585 0.003693 BFGS: 71 16:33:22 -6.791586 0.004467 BFGS: 72 16:33:22 -6.791588 0.005285 BFGS: 73 16:33:22 -6.791592 0.006763 BFGS: 74 16:33:22 -6.791602 0.009167 BFGS: 75 16:33:22 -6.791627 0.014703 BFGS: 76 16:33:22 -6.791675 0.023219 BFGS: 77 16:33:22 -6.791757 0.025780 BFGS: 78 16:33:23 -6.791822 0.020266 BFGS: 79 16:33:23 -6.791830 0.015668 BFGS: 80 16:33:23 -6.791833 0.003275 BFGS: 81 16:33:23 -6.791834 0.002748 BFGS: 82 16:33:23 -6.791835 0.002835 BFGS: 83 16:33:23 -6.791835 0.003593 BFGS: 84 16:33:23 -6.791835 0.007510 BFGS: 85 16:33:23 -6.791836 0.010954 BFGS: 86 16:33:23 -6.791838 0.015772 BFGS: 87 16:33:23 -6.791842 0.018041 BFGS: 88 16:33:23 -6.791846 0.014055 BFGS: 89 16:33:24 -6.791848 0.004315 BFGS: 90 16:33:24 -6.791849 0.000851 BFGS: 91 16:33:24 -6.791849 0.000481 BFGS: 92 16:33:24 -6.791849 0.000395 BFGS: 93 16:33:24 -6.791849 0.000438 BFGS: 94 16:33:24 -6.791849 0.000501 BFGS: 95 16:33:24 -6.791849 0.000583 BFGS: 96 16:33:24 -6.791849 0.000722 BFGS: 97 16:33:24 -6.791849 0.001037 BFGS: 98 16:33:24 -6.791850 0.001303 BFGS: 99 16:33:24 -6.791850 0.001117 BFGS: 100 16:33:24 -6.791851 0.000367 BFGS: 101 16:33:24 -6.791851 0.000361 BFGS: 102 16:33:24 -6.791851 0.000097 BFGS: 103 16:33:24 -6.791851 0.000096 BFGS: 104 16:33:24 -6.791851 0.000107 BFGS: 105 16:33:25 -6.791851 0.000145 BFGS: 106 16:33:25 -6.791851 0.000210 BFGS: 107 16:33:25 -6.791851 0.000320 BFGS: 108 16:33:25 -6.791851 0.000494 BFGS: 109 16:33:25 -6.791851 0.000755 BFGS: 110 16:33:25 -6.791851 0.001054 BFGS: 111 16:33:25 -6.791852 0.001004 BFGS: 112 16:33:25 -6.791852 0.000402 BFGS: 113 16:33:25 -6.791852 0.000149 BFGS: 114 16:33:25 -6.791852 0.000060 BFGS: 115 16:33:25 -6.791852 0.000007 BFGS: 116 16:33:25 -6.791852 0.000001 BFGS: 117 16:33:25 -6.791852 0.000000 BFGS: 118 16:33:25 -6.791852 0.000000 BFGS: 119 16:33:25 -6.791852 0.000000 Minimization converged after 119 steps. Maximum force component: 4.528813620820524e-09 eV/Angstrom Maximum stress component: 6.048818994273553e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[5.52551250e-02 8.66511881e-34 8.28826870e-02] [9.44744875e-01 0.00000000e+00 9.17117313e-01] [5.55255125e-01 5.00000000e-01 8.28826870e-02] [4.44744875e-01 5.00000000e-01 9.17117313e-01] [5.52551246e-02 0.00000000e+00 5.82882687e-01] [9.44744875e-01 0.00000000e+00 4.17117313e-01] [5.55255125e-01 5.00000000e-01 5.82882687e-01] [4.44744875e-01 5.00000000e-01 4.17117313e-01]] cellpar = Cell([[6.158948618590589, 1.5052124257117324e-17, 0.08358721995125609], [8.178011013307744e-18, 3.5561981064227366, 6.137253028604557e-17], [-4.220767367346351, 1.1647641196666026e-16, 8.403191446923627]]) forces = [[ 2.73251182e-12 -6.78643177e-26 -4.52881362e-09] [-2.73251182e-12 6.78643177e-26 4.52881362e-09] [ 2.73251182e-12 -6.78643177e-26 -4.52881362e-09] [-2.73251182e-12 6.78643177e-26 4.52881362e-09] [-5.09339247e-12 1.08319865e-26 7.23551091e-10] [ 5.09339247e-12 -1.08319865e-26 -7.23551091e-10] [-5.09339247e-12 1.08319865e-26 7.23551091e-10] [ 5.09339247e-12 -1.08319865e-26 -7.23551091e-10]] stress = [ 2.28424974e-12 2.94619779e-12 6.04881899e-11 4.98356168e-29 -1.03815982e-12 -4.20222850e-30] energy per atom = -0.827441864656487 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC8_12_2i, while relaxed is A_hR2_166_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.