element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_cehi_gh Parameter names: ['a', 'c/a', 'z2', 'x3', 'y4', 'z4', '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: ['7.8543', '3.5067033', '0.93502464', '0.30773432', '0.5352604', '0.60301947', '0.046512373', '0.94304335', '0.3287433', '0.031106113', '0.41853463'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0. 0.06002464] [0. 0.2852604 0.72801947] [0.3287433 0.78110611 0.54353463] [0.30773432 0.30773432 0. ] [0. 0.79651237 0.06804335]] spacegroup = 141 cell = [[7.8543, 0, 0], [0, 7.8543, 0], [0, 0, 27.5427]] ========================================= Step Time Energy fmax BFGS: 0 17:15:42 -635.584385 1.953192 BFGS: 1 17:15:42 -636.762890 1.323051 BFGS: 2 17:15:43 -637.856524 0.785619 BFGS: 3 17:15:43 -638.098198 0.648403 BFGS: 4 17:15:44 -638.220078 0.483443 BFGS: 5 17:15:44 -638.370939 0.361537 BFGS: 6 17:15:45 -638.458920 0.317315 BFGS: 7 17:15:45 -638.505785 0.310698 BFGS: 8 17:15:46 -638.527004 0.318695 BFGS: 9 17:15:47 -638.554831 0.333059 BFGS: 10 17:15:47 -638.577435 0.344185 BFGS: 11 17:15:48 -638.604522 0.349273 BFGS: 12 17:15:48 -638.635516 0.345049 BFGS: 13 17:15:49 -638.667558 0.334507 BFGS: 14 17:15:50 -638.700305 0.320487 BFGS: 15 17:15:51 -638.732887 0.304394 BFGS: 16 17:15:51 -638.764593 0.287023 BFGS: 17 17:15:52 -638.794901 0.268829 BFGS: 18 17:15:52 -638.823442 0.250100 BFGS: 19 17:15:53 -638.849961 0.231024 BFGS: 20 17:15:53 -638.874303 0.211734 BFGS: 21 17:15:54 -638.896407 0.192331 BFGS: 22 17:15:54 -638.916306 0.176506 BFGS: 23 17:15:54 -638.934136 0.162634 BFGS: 24 17:15:54 -638.950137 0.148243 BFGS: 25 17:15:55 -638.964649 0.133358 BFGS: 26 17:15:55 -638.978100 0.117990 BFGS: 27 17:15:56 -638.990970 0.109393 BFGS: 28 17:15:56 -639.003738 0.110962 BFGS: 29 17:15:56 -639.016824 0.110594 BFGS: 30 17:15:57 -639.030540 0.107378 BFGS: 31 17:15:57 -639.045058 0.100197 BFGS: 32 17:15:58 -639.060358 0.087267 BFGS: 33 17:15:58 -639.075970 0.072703 BFGS: 34 17:15:59 -639.085179 0.055186 BFGS: 35 17:16:00 -639.089287 0.030599 BFGS: 36 17:16:01 -639.091022 0.016171 BFGS: 37 17:16:01 -639.091248 0.013443 BFGS: 38 17:16:01 -639.091357 0.010275 BFGS: 39 17:16:01 -639.091455 0.005623 BFGS: 40 17:16:01 -639.091509 0.003522 BFGS: 41 17:16:02 -639.091525 0.002191 BFGS: 42 17:16:02 -639.091530 0.001019 BFGS: 43 17:16:02 -639.091532 0.000874 BFGS: 44 17:16:02 -639.091533 0.000718 BFGS: 45 17:16:02 -639.091533 0.000664 BFGS: 46 17:16:03 -639.091533 0.000655 BFGS: 47 17:16:03 -639.091533 0.000646 BFGS: 48 17:16:03 -639.091533 0.000634 BFGS: 49 17:16:03 -639.091533 0.000610 BFGS: 50 17:16:04 -639.091533 0.000743 BFGS: 51 17:16:04 -639.091534 0.001138 BFGS: 52 17:16:04 -639.091535 0.001380 BFGS: 53 17:16:04 -639.091537 0.001094 BFGS: 54 17:16:04 -639.091537 0.000434 BFGS: 55 17:16:05 -639.091538 0.000063 BFGS: 56 17:16:05 -639.091538 0.000010 BFGS: 57 17:16:05 -639.091538 0.000003 BFGS: 58 17:16:05 -639.091538 0.000001 BFGS: 59 17:16:06 -639.091538 0.000000 BFGS: 60 17:16:06 -639.091538 0.000000 Minimization converged after 60 steps. Maximum force component: 6.3395159130910675e-09 eV/Angstrom Maximum stress component: 1.0995036696954692e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.47680224e-32 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 5.80681041e-32 8.75000000e-01] [2.50000000e-01 3.48408624e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [2.68333210e-34 7.50000000e-01 1.25000000e-01] [1.08941168e-32 0.00000000e+00 5.53521551e-02] [5.00000000e-01 5.00000000e-01 5.55352155e-01] [0.00000000e+00 5.00000000e-01 3.05352155e-01] [5.00000000e-01 5.80681041e-32 8.05352155e-01] [5.00000000e-01 2.24530002e-32 6.94647845e-01] [0.00000000e+00 5.00000000e-01 1.94647845e-01] [5.00000000e-01 5.00000000e-01 4.44647845e-01] [0.00000000e+00 4.33575177e-32 9.44647845e-01] [0.00000000e+00 2.83569567e-01 7.32662226e-01] [5.00000000e-01 2.16430433e-01 2.32662226e-01] [7.16430433e-01 5.00000000e-01 9.82662226e-01] [7.83569567e-01 2.12916382e-32 4.82662226e-01] [5.00000000e-01 2.83569567e-01 1.73377740e-02] [0.00000000e+00 2.16430433e-01 5.17337774e-01] [7.83569567e-01 5.00000000e-01 7.67337774e-01] [7.16430433e-01 8.71021561e-33 2.67337774e-01] [2.83569567e-01 0.00000000e+00 2.67337774e-01] [2.16430433e-01 5.00000000e-01 7.67337774e-01] [2.16430433e-01 1.43234657e-32 4.82662226e-01] [2.83569567e-01 5.00000000e-01 9.82662226e-01] [5.00000000e-01 7.83569567e-01 2.32662226e-01] [0.00000000e+00 7.16430433e-01 7.32662226e-01] [6.78849812e-34 7.83569567e-01 5.17337774e-01] [5.00000000e-01 7.16430433e-01 1.73377740e-02] [3.26898481e-01 7.78822163e-01 5.44673076e-01] [1.73101519e-01 7.21177837e-01 4.46730758e-02] [2.21177837e-01 8.26898481e-01 7.94673076e-01] [2.78822163e-01 6.73101519e-01 2.94673076e-01] [1.73101519e-01 7.78822163e-01 2.05326924e-01] [3.26898481e-01 7.21177837e-01 7.05326924e-01] [2.78822163e-01 8.26898481e-01 9.55326924e-01] [2.21177837e-01 6.73101519e-01 4.55326924e-01] [6.73101519e-01 7.21177837e-01 7.05326924e-01] [8.26898481e-01 7.78822163e-01 2.05326924e-01] [7.78822163e-01 6.73101519e-01 4.55326924e-01] [7.21177837e-01 8.26898481e-01 9.55326924e-01] [8.26898481e-01 7.21177837e-01 4.46730758e-02] [6.73101519e-01 7.78822163e-01 5.44673076e-01] [7.21177837e-01 6.73101519e-01 2.94673076e-01] [7.78822163e-01 8.26898481e-01 7.94673076e-01] [8.26898481e-01 2.78822163e-01 4.46730758e-02] [6.73101519e-01 2.21177837e-01 5.44673076e-01] [7.21177837e-01 3.26898481e-01 2.94673076e-01] [7.78822163e-01 1.73101519e-01 7.94673076e-01] [6.73101519e-01 2.78822163e-01 7.05326924e-01] [8.26898481e-01 2.21177837e-01 2.05326924e-01] [7.78822163e-01 3.26898481e-01 4.55326924e-01] [7.21177837e-01 1.73101519e-01 9.55326924e-01] [1.73101519e-01 2.21177837e-01 2.05326924e-01] [3.26898481e-01 2.78822163e-01 7.05326924e-01] [2.78822163e-01 1.73101519e-01 9.55326924e-01] [2.21177837e-01 3.26898481e-01 4.55326924e-01] [3.26898481e-01 2.21177837e-01 5.44673076e-01] [1.73101519e-01 2.78822163e-01 4.46730758e-02] [2.21177837e-01 1.73101519e-01 7.94673076e-01] [2.78822163e-01 3.26898481e-01 2.94673076e-01] [3.04470517e-01 3.04470517e-01 0.00000000e+00] [1.95529483e-01 1.95529483e-01 5.00000000e-01] [6.95529483e-01 8.04470517e-01 2.50000000e-01] [8.04470517e-01 6.95529483e-01 7.50000000e-01] [1.95529483e-01 3.04470517e-01 7.50000000e-01] [3.04470517e-01 1.95529483e-01 2.50000000e-01] [8.04470517e-01 8.04470517e-01 5.00000000e-01] [6.95529483e-01 6.95529483e-01 3.80142725e-32] [6.95529483e-01 1.95529483e-01 2.50000000e-01] [8.04470517e-01 3.04470517e-01 7.50000000e-01] [3.04470517e-01 6.95529483e-01 1.31694278e-32] [1.95529483e-01 8.04470517e-01 5.00000000e-01] [8.04470517e-01 1.95529483e-01 5.00000000e-01] [6.95529483e-01 3.04470517e-01 3.44867473e-32] [1.95529483e-01 6.95529483e-01 7.50000000e-01] [3.04470517e-01 8.04470517e-01 2.50000000e-01] [0.00000000e+00 7.98940481e-01 6.75472232e-02] [5.00000000e-01 7.01059519e-01 5.67547223e-01] [2.01059519e-01 5.00000000e-01 3.17547223e-01] [2.98940481e-01 4.80029660e-32 8.17547223e-01] [5.00000000e-01 7.98940481e-01 6.82452777e-01] [8.21902748e-34 7.01059519e-01 1.82452777e-01] [2.98940481e-01 5.00000000e-01 4.32452777e-01] [2.01059519e-01 4.10347935e-32 9.32452777e-01] [7.98940481e-01 4.95514488e-32 9.32452777e-01] [7.01059519e-01 5.00000000e-01 4.32452777e-01] [7.01059519e-01 5.26484144e-32 8.17547223e-01] [7.98940481e-01 5.00000000e-01 3.17547223e-01] [5.00000000e-01 2.98940481e-01 5.67547223e-01] [0.00000000e+00 2.01059519e-01 6.75472232e-02] [4.80087010e-33 2.98940481e-01 1.82452777e-01] [5.00000000e-01 2.01059519e-01 6.82452777e-01]] cellpar = Cell([[7.960018568417345, 1.9760864173501392e-36, -1.03502834448122e-37], [2.0311390375905593e-37, 7.960018568417345, -9.710772734105793e-18], [2.1836905415366696e-37, -3.402316982175595e-17, 27.844570644834224]]) forces = [[ 2.45287010e-32 1.25810384e-48 -1.02963249e-30] [-1.22643505e-32 -1.96229608e-31 6.86421663e-31] [ 2.94344412e-31 1.22643505e-32 -1.49618144e-50] [-7.84918432e-31 1.22643505e-32 -1.49618144e-50] [ 2.50357216e-69 9.81148040e-32 -1.19694515e-49] [-1.10379154e-30 -9.81148040e-32 -3.26050290e-30] [-2.75947886e-32 9.81148040e-32 -1.19694515e-49] [-2.45287010e-32 2.09683973e-48 -1.71605416e-30] [ 2.45287010e-32 4.11498790e-27 -3.36738593e-09] [-3.67930515e-32 4.11655773e-27 -3.36738593e-09] [ 7.84918432e-31 4.11460157e-27 -3.36738593e-09] [ 1.96229608e-30 4.11460770e-27 -3.36738593e-09] [-3.06608762e-33 -4.11508601e-27 3.36738593e-09] [ 1.22643505e-32 -4.11616527e-27 3.36738593e-09] [ 2.64084834e-47 -4.11452798e-27 3.36738593e-09] [ 1.96229608e-31 -4.11459544e-27 3.36738593e-09] [ 7.44347452e-47 9.68678724e-10 6.33951591e-09] [-2.35475530e-30 -9.68678724e-10 6.33951591e-09] [-9.68678724e-10 -7.74465937e-27 6.33951591e-09] [ 9.68678724e-10 -7.74878020e-27 6.33951591e-09] [-1.17737765e-30 9.68678724e-10 -6.33951591e-09] [-1.56983686e-30 -9.68678724e-10 -6.33951591e-09] [ 9.68678724e-10 7.75093872e-27 -6.33951591e-09] [-9.68678724e-10 7.75035003e-27 -6.33951591e-09] [ 9.68678724e-10 7.74662167e-27 -6.33951591e-09] [-9.68678724e-10 7.74622921e-27 -6.33951591e-09] [-9.68678724e-10 -7.75270479e-27 6.33951591e-09] [ 9.68678724e-10 -7.74505183e-27 6.33951591e-09] [ 9.81148040e-31 9.68678724e-10 6.33951591e-09] [-1.56983686e-30 -9.68678724e-10 6.33951591e-09] [-7.84918432e-31 9.68678724e-10 -6.33951591e-09] [-7.84918432e-31 -9.68678724e-10 -6.33951591e-09] [ 2.44768631e-10 8.40439798e-10 -5.51683646e-09] [-2.44768631e-10 -8.40439798e-10 -5.51683646e-09] [-8.40439798e-10 2.44768631e-10 -5.51683646e-09] [ 8.40439798e-10 -2.44768631e-10 -5.51683646e-09] [-2.44768631e-10 8.40439798e-10 5.51683646e-09] [ 2.44768631e-10 -8.40439798e-10 5.51683646e-09] [ 8.40439798e-10 2.44768631e-10 5.51683646e-09] [-8.40439798e-10 -2.44768631e-10 5.51683646e-09] [-2.44768631e-10 -8.40439798e-10 5.51683646e-09] [ 2.44768631e-10 8.40439798e-10 5.51683646e-09] [ 8.40439798e-10 -2.44768631e-10 5.51683646e-09] [-8.40439798e-10 2.44768631e-10 5.51683646e-09] [ 2.44768631e-10 -8.40439798e-10 -5.51683646e-09] [-2.44768631e-10 8.40439798e-10 -5.51683646e-09] [-8.40439798e-10 -2.44768631e-10 -5.51683646e-09] [ 8.40439798e-10 2.44768631e-10 -5.51683646e-09] [ 2.44768631e-10 8.40439798e-10 -5.51683646e-09] [-2.44768631e-10 -8.40439798e-10 -5.51683646e-09] [-8.40439798e-10 2.44768631e-10 -5.51683646e-09] [ 8.40439798e-10 -2.44768631e-10 -5.51683646e-09] [-2.44768631e-10 8.40439798e-10 5.51683646e-09] [ 2.44768631e-10 -8.40439798e-10 5.51683646e-09] [ 8.40439798e-10 2.44768631e-10 5.51683646e-09] [-8.40439798e-10 -2.44768631e-10 5.51683646e-09] [-2.44768631e-10 -8.40439798e-10 5.51683646e-09] [ 2.44768631e-10 8.40439798e-10 5.51683646e-09] [ 8.40439798e-10 -2.44768631e-10 5.51683646e-09] [-8.40439798e-10 2.44768631e-10 5.51683646e-09] [ 2.44768631e-10 -8.40439798e-10 -5.51683646e-09] [-2.44768631e-10 8.40439798e-10 -5.51683646e-09] [-8.40439798e-10 -2.44768631e-10 -5.51683646e-09] [ 8.40439798e-10 2.44768631e-10 -5.51683646e-09] [ 2.12459518e-09 2.12459518e-09 -2.59188603e-27] [-2.12459518e-09 -2.12459518e-09 2.59257245e-27] [-2.12459518e-09 2.12459518e-09 -2.59325887e-27] [ 2.12459518e-09 -2.12459518e-09 2.59463172e-27] [-2.12459518e-09 2.12459518e-09 -2.59531814e-27] [ 2.12459518e-09 -2.12459518e-09 2.58914034e-27] [ 2.12459518e-09 2.12459518e-09 -2.59051319e-27] [-2.12459518e-09 -2.12459518e-09 2.59188603e-27] [-2.12459518e-09 -2.12459518e-09 2.59600456e-27] [ 2.12459518e-09 2.12459518e-09 -2.58982677e-27] [ 2.12459518e-09 -2.12459518e-09 2.59188603e-27] [-2.12459518e-09 2.12459518e-09 -2.60046630e-27] [ 2.12459518e-09 -2.12459518e-09 2.59145702e-27] [-2.12459518e-09 2.12459518e-09 -2.58914034e-27] [-2.12459518e-09 -2.12459518e-09 2.59222924e-27] [ 2.12459518e-09 2.12459518e-09 -2.59051319e-27] [ 7.84918432e-31 -4.44767089e-09 -1.71481111e-09] [-5.88688824e-31 4.44767089e-09 -1.71481111e-09] [ 4.44767089e-09 2.09433971e-27 -1.71481111e-09] [-4.44767089e-09 2.10081528e-27 -1.71481111e-09] [-7.84918432e-31 -4.44767089e-09 1.71481111e-09] [-7.84918432e-31 4.44767089e-09 1.71481111e-09] [-4.44767089e-09 -2.09610577e-27 1.71481111e-09] [ 4.44767089e-09 -2.09414348e-27 1.71481111e-09] [-4.44767089e-09 -2.09296610e-27 1.71481111e-09] [ 4.44767089e-09 -2.09767561e-27 1.71481111e-09] [ 4.44767089e-09 2.09610577e-27 -1.71481111e-09] [-4.44767089e-09 2.09276987e-27 -1.71481111e-09] [ 1.37360726e-30 -4.44767089e-09 -1.71481111e-09] [-7.84918432e-31 4.44767089e-09 -1.71481111e-09] [-7.84918432e-31 -4.44767089e-09 1.71481111e-09] [-5.88688824e-31 4.44767089e-09 1.71481111e-09]] stress = [-9.45108649e-11 -9.45108649e-11 1.09950367e-10 1.47543754e-26 1.12923530e-47 3.32835291e-63] energy per atom = -6.657203516192889 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0