element(s): ['H', 'O'] AFLOW prototype label: A2B_mP12_4_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4047', '1.6143665', '0.97441369', '61.8402', '0.32550204', '0.96273838', '0.87334756', '0.073718017', '0.24232287', '0.85631657', '0.532338', '0.26726333', '0.31251939', '0.4368971', '0.25895321', '0.85498429', '0.31521191', '0.19174281', '0.7405473', '0.660582', '0.3269794', '0.07240481'] model name: Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.12665244 0.96273838 0.32550204] [0.14368343 0.24232287 0.07371802] [0.68748061 0.26726333 0.532338 ] [0.14501571 0.25895321 0.4368971 ] [0.2594527 0.19174281 0.31521191] [0.92759519 0.3269794 0.660582 ]] spacegroup = 4 cell = [[4.292, 0, 0], [0, 7.1108, 0], [-2.0787202300013, 0, 3.8833367476158]] ========================================= Step Time Energy fmax BFGS: 0 14:56:54 -45.356286 0.381925 BFGS: 1 14:56:54 -45.365654 0.273168 BFGS: 2 14:56:54 -45.372327 0.083240 BFGS: 3 14:56:54 -45.373080 0.084080 BFGS: 4 14:56:54 -45.374945 0.087819 BFGS: 5 14:56:54 -45.376429 0.113614 BFGS: 6 14:56:54 -45.378996 0.119093 BFGS: 7 14:56:54 -45.381418 0.108435 BFGS: 8 14:56:54 -45.383568 0.099155 BFGS: 9 14:56:54 -45.385019 0.088708 BFGS: 10 14:56:55 -45.386090 0.067361 BFGS: 11 14:56:55 -45.386817 0.051102 BFGS: 12 14:56:55 -45.387335 0.045313 BFGS: 13 14:56:55 -45.387868 0.060975 BFGS: 14 14:56:55 -45.388502 0.065430 BFGS: 15 14:56:55 -45.389275 0.075893 BFGS: 16 14:56:55 -45.390217 0.091095 BFGS: 17 14:56:55 -45.391143 0.079234 BFGS: 18 14:56:55 -45.391741 0.054518 BFGS: 19 14:56:55 -45.392017 0.029783 BFGS: 20 14:56:55 -45.392218 0.039408 BFGS: 21 14:56:55 -45.392568 0.055869 BFGS: 22 14:56:55 -45.393209 0.071715 BFGS: 23 14:56:55 -45.394176 0.094910 BFGS: 24 14:56:55 -45.395141 0.082040 BFGS: 25 14:56:55 -45.395722 0.043964 BFGS: 26 14:56:55 -45.396091 0.051597 BFGS: 27 14:56:55 -45.396735 0.065660 BFGS: 28 14:56:55 -45.397973 0.098889 BFGS: 29 14:56:56 -45.399723 0.122654 BFGS: 30 14:56:56 -45.401177 0.086366 BFGS: 31 14:56:56 -45.401930 0.049415 BFGS: 32 14:56:56 -45.402278 0.045553 BFGS: 33 14:56:56 -45.402712 0.055451 BFGS: 34 14:56:56 -45.403743 0.088999 BFGS: 35 14:56:56 -45.405706 0.123514 BFGS: 36 14:56:56 -45.408527 0.113701 BFGS: 37 14:56:56 -45.410433 0.089636 BFGS: 38 14:56:56 -45.411199 0.059326 BFGS: 39 14:56:56 -45.411699 0.052633 BFGS: 40 14:56:56 -45.412224 0.063142 BFGS: 41 14:56:56 -45.412922 0.061622 BFGS: 42 14:56:56 -45.413551 0.054916 BFGS: 43 14:56:56 -45.414000 0.046958 BFGS: 44 14:56:56 -45.414391 0.054376 BFGS: 45 14:56:56 -45.414858 0.058022 BFGS: 46 14:56:56 -45.415345 0.049695 BFGS: 47 14:56:56 -45.415547 0.016621 BFGS: 48 14:56:56 -45.415596 0.017873 BFGS: 49 14:56:56 -45.415608 0.012545 BFGS: 50 14:56:57 -45.415631 0.011537 BFGS: 51 14:56:57 -45.415684 0.022420 BFGS: 52 14:56:57 -45.415766 0.029267 BFGS: 53 14:56:57 -45.415862 0.024677 BFGS: 54 14:56:57 -45.415924 0.011733 BFGS: 55 14:56:57 -45.415948 0.007063 BFGS: 56 14:56:57 -45.415957 0.006775 BFGS: 57 14:56:57 -45.415967 0.007088 BFGS: 58 14:56:57 -45.415985 0.009154 BFGS: 59 14:56:57 -45.416016 0.010344 BFGS: 60 14:56:57 -45.416054 0.009199 BFGS: 61 14:56:57 -45.416081 0.006411 BFGS: 62 14:56:57 -45.416091 0.006319 BFGS: 63 14:56:57 -45.416095 0.006363 BFGS: 64 14:56:57 -45.416103 0.006502 BFGS: 65 14:56:57 -45.416122 0.007626 BFGS: 66 14:56:57 -45.416169 0.010699 BFGS: 67 14:56:57 -45.416271 0.016337 BFGS: 68 14:56:57 -45.416436 0.019186 BFGS: 69 14:56:57 -45.416594 0.014595 BFGS: 70 14:56:57 -45.416666 0.010084 BFGS: 71 14:56:57 -45.416684 0.007364 BFGS: 72 14:56:57 -45.416692 0.007262 BFGS: 73 14:56:57 -45.416712 0.006770 BFGS: 74 14:56:57 -45.416750 0.007871 BFGS: 75 14:56:57 -45.416815 0.009419 BFGS: 76 14:56:57 -45.416874 0.006980 BFGS: 77 14:56:57 -45.416899 0.002457 BFGS: 78 14:56:57 -45.416902 0.001642 BFGS: 79 14:56:57 -45.416903 0.001622 BFGS: 80 14:56:57 -45.416903 0.001623 BFGS: 81 14:56:57 -45.416903 0.001627 BFGS: 82 14:56:57 -45.416905 0.001625 BFGS: 83 14:56:57 -45.416908 0.001598 BFGS: 84 14:56:58 -45.416915 0.002214 BFGS: 85 14:56:58 -45.416929 0.003171 BFGS: 86 14:56:58 -45.416950 0.003492 BFGS: 87 14:56:58 -45.416967 0.002484 BFGS: 88 14:56:58 -45.416972 0.000880 BFGS: 89 14:56:58 -45.416973 0.000131 BFGS: 90 14:56:58 -45.416973 0.000126 BFGS: 91 14:56:58 -45.416973 0.000125 BFGS: 92 14:56:58 -45.416973 0.000124 BFGS: 93 14:56:58 -45.416973 0.000120 BFGS: 94 14:56:58 -45.416973 0.000114 BFGS: 95 14:56:58 -45.416973 0.000112 BFGS: 96 14:56:58 -45.416973 0.000172 BFGS: 97 14:56:58 -45.416973 0.000223 BFGS: 98 14:56:58 -45.416973 0.000203 BFGS: 99 14:56:58 -45.416973 0.000103 BFGS: 100 14:56:58 -45.416973 0.000024 BFGS: 101 14:56:58 -45.416973 0.000017 BFGS: 102 14:56:58 -45.416973 0.000017 BFGS: 103 14:56:58 -45.416973 0.000017 BFGS: 104 14:56:58 -45.416973 0.000018 BFGS: 105 14:56:58 -45.416973 0.000018 BFGS: 106 14:56:58 -45.416973 0.000018 BFGS: 107 14:56:58 -45.416973 0.000018 BFGS: 108 14:56:58 -45.416973 0.000021 BFGS: 109 14:56:58 -45.416973 0.000019 BFGS: 110 14:56:58 -45.416973 0.000009 BFGS: 111 14:56:58 -45.416973 0.000002 BFGS: 112 14:56:58 -45.416973 0.000000 BFGS: 113 14:56:58 -45.416973 0.000000 BFGS: 114 14:56:58 -45.416973 0.000000 Minimization converged after 114 steps. Maximum force component: 6.350065555023025e-09 eV/Angstrom Maximum stress component: 4.93984057630849e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] basis = [[0.12595729 0.96279578 0.31297865] [0.87404271 0.46279578 0.68702135] [0.10783953 0.24708525 0.12619041] [0.89216047 0.74708525 0.87380959] [0.66107719 0.27351497 0.58053859] [0.33892281 0.77351497 0.41946141] [0.10783953 0.24708525 0.48164912] [0.89216047 0.74708525 0.51835088] [0.22830768 0.19306867 0.36415384] [0.77169232 0.69306867 0.63584616] [0.90680091 0.32645008 0.70340045] [0.09319909 0.82645008 0.29659955]] cellpar = Cell([[4.398310698384048, -1.546472109936611e-18, -0.10668936250318298], [-2.614750162866731e-18, 7.325443820551467, 2.702539581727478e-18], [-2.2289346710108946, 2.040095506396403e-18, 3.9342639511723916]]) forces = [[-3.71915624e-09 -2.33084296e-09 -9.38440911e-10] [ 3.71915624e-09 -2.33084296e-09 9.38440911e-10] [ 2.08761824e-09 -1.29711474e-09 4.47927186e-10] [-2.08761824e-09 -1.29711474e-09 -4.47927186e-10] [ 2.46589839e-09 -2.20946711e-09 5.45021247e-10] [-2.46589839e-09 -2.20946711e-09 -5.45021247e-10] [ 5.46899317e-10 -3.72909149e-10 6.08223856e-10] [-5.46899317e-10 -3.72909149e-10 -6.08223856e-10] [-3.10919672e-09 8.07672444e-10 -3.99064518e-09] [ 3.10919672e-09 8.07672444e-10 3.99064518e-09] [-6.35006556e-09 5.40266159e-09 1.11864950e-09] [ 6.35006556e-09 5.40266159e-09 -1.11864950e-09]] stress = [ 7.71863388e-12 4.93984058e-11 3.19213053e-11 -1.50071761e-29 1.84246340e-12 -4.13342203e-29] energy per atom = -3.7485335314516433 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_4_4a_2a, while relaxed is A2B_oC24_36_2ab_2a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.