element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 15:04:30 -15.065625 1.740068 BFGS: 1 15:04:30 -14.901100 3.994826 BFGS: 2 15:04:30 -15.124224 0.480130 BFGS: 3 15:04:30 -15.134097 0.473872 BFGS: 4 15:04:30 -15.198004 0.490842 BFGS: 5 15:04:30 -15.256291 0.486403 BFGS: 6 15:04:30 -15.309470 0.462235 BFGS: 7 15:04:30 -15.357854 0.431525 BFGS: 8 15:04:30 -15.401764 0.399603 BFGS: 9 15:04:30 -15.441523 0.368548 BFGS: 10 15:04:30 -15.477447 0.339098 BFGS: 11 15:04:30 -15.509834 0.311453 BFGS: 12 15:04:30 -15.538963 0.285604 BFGS: 13 15:04:30 -15.565092 0.261468 BFGS: 14 15:04:30 -15.588464 0.238936 BFGS: 15 15:04:30 -15.609302 0.217897 BFGS: 16 15:04:30 -15.627813 0.198244 BFGS: 17 15:04:30 -15.644190 0.179871 BFGS: 18 15:04:30 -15.658611 0.162680 BFGS: 19 15:04:30 -15.671241 0.153314 BFGS: 20 15:04:30 -15.682232 0.145023 BFGS: 21 15:04:30 -15.691727 0.136427 BFGS: 22 15:04:30 -15.699856 0.127497 BFGS: 23 15:04:30 -15.706740 0.118188 BFGS: 24 15:04:30 -15.712491 0.108442 BFGS: 25 15:04:30 -15.717212 0.098173 BFGS: 26 15:04:30 -15.720998 0.087261 BFGS: 27 15:04:30 -15.723939 0.075523 BFGS: 28 15:04:30 -15.726114 0.062672 BFGS: 29 15:04:30 -15.727599 0.048206 BFGS: 30 15:04:30 -15.728462 0.031084 BFGS: 31 15:04:30 -15.728761 0.009300 BFGS: 32 15:04:30 -15.728766 0.002820 BFGS: 33 15:04:30 -15.728766 0.003052 BFGS: 34 15:04:30 -15.728767 0.003512 BFGS: 35 15:04:31 -15.728769 0.004186 BFGS: 36 15:04:31 -15.728773 0.005233 BFGS: 37 15:04:31 -15.728782 0.008035 BFGS: 38 15:04:31 -15.728804 0.011809 BFGS: 39 15:04:31 -15.728843 0.013013 BFGS: 40 15:04:31 -15.728886 0.006810 BFGS: 41 15:04:31 -15.728905 0.001653 BFGS: 42 15:04:31 -15.728909 0.001488 BFGS: 43 15:04:31 -15.728909 0.000374 BFGS: 44 15:04:31 -15.728909 0.000016 BFGS: 45 15:04:31 -15.728909 0.000000 BFGS: 46 15:04:31 -15.728909 0.000000 BFGS: 47 15:04:31 -15.728909 0.000000 Minimization converged after 47 steps. Maximum force component: 3.680894272163018e-10 eV/Angstrom Maximum stress component: 5.96261858964601e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.44853782e-01] [4.72597431e-17 2.18432350e-16 4.55146218e-01] [6.66666667e-01 3.33333333e-01 8.78187115e-01] [6.66666667e-01 3.33333333e-01 7.88479552e-01] [3.33333333e-01 6.66666667e-01 2.11520448e-01] [3.33333333e-01 6.66666667e-01 1.21812885e-01]] cellpar = Cell([[4.526943090348759, -3.7424663248013895e-17, 9.768765393951734e-17], [-2.2634715451743794, 3.9204477177284613, 1.303975024764402e-16], [4.8888128215727567e-17, 1.2450017078506183e-15, 13.953738926324034]]) forces = [[-1.28963307e-27 -3.28422345e-26 -3.68089427e-10] [ 1.28963323e-27 3.28422343e-26 3.68089427e-10] [-1.28963297e-27 -3.28422346e-26 -3.68089427e-10] [ 1.28963316e-27 3.28422343e-26 3.68089427e-10] [-1.28963331e-27 -3.28422346e-26 -3.68089427e-10] [ 1.28963304e-27 3.28422343e-26 3.68089427e-10]] stress = [ 6.69033901e-14 6.69033901e-14 5.96261859e-12 2.66883408e-28 6.00513458e-29 -2.42100822e-29] energy per atom = -2.5128326169641384 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55333181]] spacegroup = 166 cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]] ========================================= Step Time Energy fmax BFGS: 0 15:04:32 -14.618627 1.712844 BFGS: 1 15:04:32 -14.467951 3.987133 BFGS: 2 15:04:32 -14.693265 0.744794 BFGS: 3 15:04:32 -14.716824 0.730804 BFGS: 4 15:04:32 -14.806145 0.736423 BFGS: 5 15:04:32 -14.888703 0.776137 BFGS: 6 15:04:32 -14.965635 0.768314 BFGS: 7 15:04:32 -15.037148 0.736689 BFGS: 8 15:04:32 -15.103367 0.693897 BFGS: 9 15:04:32 -15.164481 0.646862 BFGS: 10 15:04:32 -15.220739 0.599326 BFGS: 11 15:04:32 -15.272425 0.553227 BFGS: 12 15:04:32 -15.319832 0.509492 BFGS: 13 15:04:32 -15.363247 0.468495 BFGS: 14 15:04:32 -15.402949 0.430317 BFGS: 15 15:04:32 -15.439201 0.394887 BFGS: 16 15:04:32 -15.472249 0.362063 BFGS: 17 15:04:32 -15.502325 0.331677 BFGS: 18 15:04:32 -15.529645 0.303551 BFGS: 19 15:04:32 -15.554410 0.278616 BFGS: 20 15:04:32 -15.576809 0.261158 BFGS: 21 15:04:32 -15.597016 0.244719 BFGS: 22 15:04:32 -15.615196 0.229195 BFGS: 23 15:04:32 -15.631500 0.214492 BFGS: 24 15:04:32 -15.646071 0.200520 BFGS: 25 15:04:32 -15.659041 0.187194 BFGS: 26 15:04:32 -15.670534 0.174432 BFGS: 27 15:04:32 -15.680666 0.162157 BFGS: 28 15:04:32 -15.689542 0.150293 BFGS: 29 15:04:32 -15.697264 0.138761 BFGS: 30 15:04:32 -15.703924 0.127483 BFGS: 31 15:04:32 -15.709608 0.116375 BFGS: 32 15:04:32 -15.714399 0.105345 BFGS: 33 15:04:32 -15.718370 0.094285 BFGS: 34 15:04:32 -15.721591 0.083066 BFGS: 35 15:04:32 -15.724128 0.071515 BFGS: 36 15:04:32 -15.726039 0.059390 BFGS: 37 15:04:32 -15.727383 0.046304 BFGS: 38 15:04:32 -15.728209 0.031534 BFGS: 39 15:04:32 -15.728566 0.013218 BFGS: 40 15:04:32 -15.728588 0.003553 BFGS: 41 15:04:32 -15.728589 0.004614 BFGS: 42 15:04:32 -15.728589 0.005684 BFGS: 43 15:04:32 -15.728592 0.007753 BFGS: 44 15:04:32 -15.728598 0.014681 BFGS: 45 15:04:32 -15.728613 0.025647 BFGS: 46 15:04:32 -15.728649 0.040095 BFGS: 47 15:04:32 -15.728725 0.052588 BFGS: 48 15:04:32 -15.728836 0.044281 BFGS: 49 15:04:32 -15.728894 0.016146 BFGS: 50 15:04:32 -15.728907 0.007579 BFGS: 51 15:04:32 -15.728909 0.002267 BFGS: 52 15:04:32 -15.728909 0.000545 BFGS: 53 15:04:32 -15.728909 0.000000 BFGS: 54 15:04:32 -15.728909 0.000000 BFGS: 55 15:04:32 -15.728909 0.000000 Minimization converged after 55 steps. Maximum force component: 1.1958036258034718e-10 eV/Angstrom Maximum stress component: 1.709317627933729e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 5.44853782e-01] [0.00000000e+00 7.44511949e-17 4.55146218e-01] [6.66666667e-01 3.33333333e-01 8.78187115e-01] [6.66666667e-01 3.33333333e-01 7.88479552e-01] [3.33333333e-01 6.66666667e-01 2.11520448e-01] [3.33333333e-01 6.66666667e-01 1.21812885e-01]] cellpar = Cell([[4.52694309032292, 3.91264560100406e-17, 1.7354579076981524e-16], [-2.26347154516146, 3.920447717706083, 2.52532109803038e-16], [5.2460982234601524e-17, 1.4618393399743587e-15, 13.953738925718921]]) forces = [[-4.49578710e-28 -1.25276299e-26 -1.19580363e-10] [ 4.49578662e-28 1.25276300e-26 1.19580363e-10] [-4.49578614e-28 -1.25276300e-26 -1.19580363e-10] [ 4.49578710e-28 1.25276299e-26 1.19580363e-10] [-4.49578638e-28 -1.25276300e-26 -1.19580363e-10] [ 4.49578614e-28 1.25276301e-26 1.19580363e-10]] stress = [-1.04958797e-13 -1.04958797e-13 1.70931763e-12 1.78433231e-28 4.41182306e-29 6.07747036e-30] energy per atom = -2.5128326169641637 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0