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 15:12:24 -15.065625 1.7401 BFGS: 1 15:12:24 -14.901100 3.9948 BFGS: 2 15:12:24 -15.124224 0.4801 BFGS: 3 15:12:24 -15.134097 0.4739 BFGS: 4 15:12:24 -15.198004 0.4908 BFGS: 5 15:12:24 -15.256291 0.4864 BFGS: 6 15:12:24 -15.309470 0.4622 BFGS: 7 15:12:24 -15.357854 0.4315 BFGS: 8 15:12:24 -15.401764 0.3996 BFGS: 9 15:12:24 -15.441523 0.3685 BFGS: 10 15:12:24 -15.477447 0.3391 BFGS: 11 15:12:24 -15.509834 0.3115 BFGS: 12 15:12:24 -15.538963 0.2856 BFGS: 13 15:12:24 -15.565092 0.2615 BFGS: 14 15:12:24 -15.588464 0.2389 BFGS: 15 15:12:24 -15.609302 0.2179 BFGS: 16 15:12:24 -15.627813 0.1982 BFGS: 17 15:12:24 -15.644190 0.1799 BFGS: 18 15:12:24 -15.658611 0.1627 BFGS: 19 15:12:24 -15.671241 0.1533 BFGS: 20 15:12:24 -15.682232 0.1450 BFGS: 21 15:12:24 -15.691727 0.1364 BFGS: 22 15:12:24 -15.699856 0.1275 BFGS: 23 15:12:24 -15.706740 0.1182 BFGS: 24 15:12:24 -15.712491 0.1084 BFGS: 25 15:12:24 -15.717212 0.0982 BFGS: 26 15:12:24 -15.720998 0.0873 BFGS: 27 15:12:24 -15.723939 0.0755 BFGS: 28 15:12:24 -15.726114 0.0627 BFGS: 29 15:12:24 -15.727599 0.0482 BFGS: 30 15:12:24 -15.728462 0.0311 BFGS: 31 15:12:24 -15.728761 0.0093 BFGS: 32 15:12:24 -15.728766 0.0028 BFGS: 33 15:12:24 -15.728766 0.0031 BFGS: 34 15:12:24 -15.728767 0.0035 BFGS: 35 15:12:24 -15.728769 0.0042 BFGS: 36 15:12:24 -15.728773 0.0052 BFGS: 37 15:12:24 -15.728782 0.0080 BFGS: 38 15:12:24 -15.728804 0.0118 BFGS: 39 15:12:24 -15.728843 0.0130 BFGS: 40 15:12:24 -15.728886 0.0068 BFGS: 41 15:12:24 -15.728905 0.0017 BFGS: 42 15:12:24 -15.728909 0.0015 BFGS: 43 15:12:24 -15.728909 0.0004 BFGS: 44 15:12:24 -15.728909 0.0000 BFGS: 45 15:12:24 -15.728909 0.0000 BFGS: 46 15:12:24 -15.728909 0.0000 BFGS: 47 15:12:24 -15.728909 0.0000 Minimization converged after 47 steps. Maximum force component: 3.680412118972237e-10 eV/Angstrom Maximum stress component: 5.962181530913876e-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([[4.52694309034875, -4.899395802044798e-17, 9.768765393951424e-17], [-2.263471545174375, 3.9204477177284525, 1.3039750247643464e-16], [4.8888128215713416e-17, 1.2450017078505804e-15, 13.953738926324256]]) forces = [[-1.28946491e-27 -3.28379322e-26 -3.68041212e-10] [ 1.28946484e-27 3.28379321e-26 3.68041212e-10] [-1.28946489e-27 -3.28379321e-26 -3.68041212e-10] [ 1.28946453e-27 3.28379322e-26 3.68041212e-10] [-1.28946499e-27 -3.28379319e-26 -3.68041212e-10] [ 1.28946458e-27 3.28379321e-26 3.68041212e-10]] stress = [6.69075899e-14 6.69075899e-14 5.96218153e-12 2.66860930e-28 6.00420556e-29 2.01540868e-29] energy per atom = -2.512832616964141 =============================================== ==== 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 15:12:25 -14.618627 1.7128 BFGS: 1 15:12:25 -14.467951 3.9871 BFGS: 2 15:12:25 -14.693265 0.7448 BFGS: 3 15:12:25 -14.716824 0.7308 BFGS: 4 15:12:25 -14.806145 0.7364 BFGS: 5 15:12:25 -14.888703 0.7761 BFGS: 6 15:12:25 -14.965635 0.7683 BFGS: 7 15:12:25 -15.037148 0.7367 BFGS: 8 15:12:25 -15.103367 0.6939 BFGS: 9 15:12:25 -15.164481 0.6469 BFGS: 10 15:12:25 -15.220739 0.5993 BFGS: 11 15:12:25 -15.272425 0.5532 BFGS: 12 15:12:25 -15.319832 0.5095 BFGS: 13 15:12:25 -15.363247 0.4685 BFGS: 14 15:12:25 -15.402949 0.4303 BFGS: 15 15:12:25 -15.439201 0.3949 BFGS: 16 15:12:25 -15.472249 0.3621 BFGS: 17 15:12:25 -15.502325 0.3317 BFGS: 18 15:12:25 -15.529645 0.3036 BFGS: 19 15:12:25 -15.554410 0.2786 BFGS: 20 15:12:25 -15.576809 0.2612 BFGS: 21 15:12:25 -15.597016 0.2447 BFGS: 22 15:12:26 -15.615196 0.2292 BFGS: 23 15:12:26 -15.631500 0.2145 BFGS: 24 15:12:26 -15.646071 0.2005 BFGS: 25 15:12:26 -15.659041 0.1872 BFGS: 26 15:12:26 -15.670534 0.1744 BFGS: 27 15:12:26 -15.680666 0.1622 BFGS: 28 15:12:26 -15.689542 0.1503 BFGS: 29 15:12:26 -15.697264 0.1388 BFGS: 30 15:12:26 -15.703924 0.1275 BFGS: 31 15:12:26 -15.709608 0.1164 BFGS: 32 15:12:26 -15.714399 0.1053 BFGS: 33 15:12:26 -15.718370 0.0943 BFGS: 34 15:12:26 -15.721591 0.0831 BFGS: 35 15:12:26 -15.724128 0.0715 BFGS: 36 15:12:26 -15.726039 0.0594 BFGS: 37 15:12:26 -15.727383 0.0463 BFGS: 38 15:12:26 -15.728209 0.0315 BFGS: 39 15:12:26 -15.728566 0.0132 BFGS: 40 15:12:26 -15.728588 0.0036 BFGS: 41 15:12:26 -15.728589 0.0046 BFGS: 42 15:12:26 -15.728589 0.0057 BFGS: 43 15:12:26 -15.728592 0.0078 BFGS: 44 15:12:26 -15.728598 0.0147 BFGS: 45 15:12:26 -15.728613 0.0256 BFGS: 46 15:12:26 -15.728649 0.0401 BFGS: 47 15:12:26 -15.728725 0.0526 BFGS: 48 15:12:26 -15.728836 0.0443 BFGS: 49 15:12:26 -15.728894 0.0161 BFGS: 50 15:12:26 -15.728907 0.0076 BFGS: 51 15:12:26 -15.728909 0.0023 BFGS: 52 15:12:26 -15.728909 0.0005 BFGS: 53 15:12:26 -15.728909 0.0000 BFGS: 54 15:12:26 -15.728909 0.0000 BFGS: 55 15:12:26 -15.728909 0.0000 Minimization converged after 55 steps. Maximum force component: 1.1956507647032438e-10 eV/Angstrom Maximum stress component: 1.7087842315457675e-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([[4.526943090322914, -1.364649300224971e-16, 1.7354579076981605e-16], [-2.263471545161457, 3.9204477177060757, 2.525321098030419e-16], [5.246098223460144e-17, 1.461839339974361e-15, 13.953738925719096]]) forces = [[-4.49521107e-28 -1.25260286e-26 -1.19565076e-10] [ 4.49521216e-28 1.25260285e-26 1.19565076e-10] [-4.49521192e-28 -1.25260286e-26 -1.19565076e-10] [ 4.49521143e-28 1.25260286e-26 1.19565076e-10] [-4.49521192e-28 -1.25260286e-26 -1.19565076e-10] [ 4.49521192e-28 1.25260286e-26 1.19565076e-10]] stress = [-1.04953803e-13 -1.04953803e-13 1.70878423e-12 1.78376654e-28 4.40976311e-29 -1.78873467e-29] energy per atom = -2.5128326169641624 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0