element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP36_60_3d_cd Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8081', '1.2141438', '0.55606771', '0.72451015', '0.80771218', '0.040369478', '0.12906703', '0.60498374', '0.30737472', '0.045011411', '0.89406112', '0.36137916', '0.95104446', '0.22077286', '0.084386976', '0.05596462'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80771218 0.04036948 0.12906703] [0.60498374 0.30737472 0.04501141] [0.89406112 0.36137916 0.95104446] [0. 0.72451015 0.25 ] [0.22077286 0.08438698 0.05596462]] spacegroup = 60 cell = [[8.8081, 0, 0], [0, 10.6943, 0], [0, 0, 4.8979]] ========================================= Step Time Energy fmax BFGS: 0 13:47:04 -272.051558 1.635490 BFGS: 1 13:47:04 -272.618813 0.934368 BFGS: 2 13:47:04 -272.937128 0.320631 BFGS: 3 13:47:04 -272.955613 0.200719 BFGS: 4 13:47:04 -272.977701 0.157763 BFGS: 5 13:47:04 -272.988123 0.164215 BFGS: 6 13:47:04 -273.006320 0.174931 BFGS: 7 13:47:04 -273.015460 0.195062 BFGS: 8 13:47:04 -273.025890 0.205539 BFGS: 9 13:47:04 -273.036129 0.200916 BFGS: 10 13:47:04 -273.046477 0.184051 BFGS: 11 13:47:04 -273.055422 0.162954 BFGS: 12 13:47:04 -273.065181 0.140417 BFGS: 13 13:47:04 -273.075915 0.168292 BFGS: 14 13:47:04 -273.084207 0.114037 BFGS: 15 13:47:05 -273.087798 0.105219 BFGS: 16 13:47:05 -273.088853 0.106371 BFGS: 17 13:47:05 -273.089429 0.104847 BFGS: 18 13:47:05 -273.090317 0.098831 BFGS: 19 13:47:05 -273.091676 0.085974 BFGS: 20 13:47:05 -273.093550 0.084382 BFGS: 21 13:47:05 -273.095686 0.083344 BFGS: 22 13:47:05 -273.097919 0.065844 BFGS: 23 13:47:05 -273.100184 0.069822 BFGS: 24 13:47:05 -273.102168 0.053820 BFGS: 25 13:47:05 -273.103288 0.030298 BFGS: 26 13:47:05 -273.103634 0.021931 BFGS: 27 13:47:05 -273.103723 0.019788 BFGS: 28 13:47:05 -273.103783 0.018287 BFGS: 29 13:47:05 -273.103868 0.016557 BFGS: 30 13:47:05 -273.103986 0.016660 BFGS: 31 13:47:05 -273.104155 0.021022 BFGS: 32 13:47:05 -273.104388 0.024347 BFGS: 33 13:47:05 -273.104677 0.023893 BFGS: 34 13:47:05 -273.104928 0.016670 BFGS: 35 13:47:05 -273.105044 0.008794 BFGS: 36 13:47:06 -273.105067 0.004117 BFGS: 37 13:47:06 -273.105070 0.004484 BFGS: 38 13:47:06 -273.105071 0.004507 BFGS: 39 13:47:06 -273.105074 0.004309 BFGS: 40 13:47:06 -273.105077 0.003915 BFGS: 41 13:47:06 -273.105083 0.004123 BFGS: 42 13:47:06 -273.105086 0.002338 BFGS: 43 13:47:06 -273.105087 0.001578 BFGS: 44 13:47:06 -273.105087 0.001452 BFGS: 45 13:47:06 -273.105087 0.001353 BFGS: 46 13:47:06 -273.105088 0.001194 BFGS: 47 13:47:06 -273.105088 0.001327 BFGS: 48 13:47:06 -273.105089 0.001808 BFGS: 49 13:47:06 -273.105091 0.001697 BFGS: 50 13:47:06 -273.105092 0.000852 BFGS: 51 13:47:06 -273.105092 0.000168 BFGS: 52 13:47:07 -273.105092 0.000014 BFGS: 53 13:47:07 -273.105092 0.000001 BFGS: 54 13:47:07 -273.105092 0.000000 BFGS: 55 13:47:07 -273.105092 0.000000 BFGS: 56 13:47:07 -273.105092 0.000000 Minimization converged after 56 steps. Maximum force component: 5.869729267742042e-09 eV/Angstrom Maximum stress component: 1.4015954471659867e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.04668020e-01 3.29670560e-02 1.58163861e-01] [6.95331980e-01 4.67032944e-01 6.58163861e-01] [1.95331980e-01 3.29670560e-02 3.41836139e-01] [3.04668020e-01 4.67032944e-01 8.41836139e-01] [1.95331980e-01 9.67032944e-01 8.41836139e-01] [3.04668020e-01 5.32967056e-01 3.41836139e-01] [8.04668020e-01 9.67032944e-01 6.58163861e-01] [6.95331980e-01 5.32967056e-01 1.58163861e-01] [6.10194428e-01 3.05873748e-01 5.95366357e-02] [8.89805572e-01 1.94126252e-01 5.59536636e-01] [3.89805572e-01 3.05873748e-01 4.40463364e-01] [1.10194428e-01 1.94126252e-01 9.40463364e-01] [3.89805572e-01 6.94126252e-01 9.40463364e-01] [1.10194428e-01 8.05873748e-01 4.40463364e-01] [6.10194428e-01 6.94126252e-01 5.59536636e-01] [8.89805572e-01 8.05873748e-01 5.95366357e-02] [8.94843681e-01 3.62421884e-01 9.47282086e-01] [6.05156319e-01 1.37578116e-01 4.47282086e-01] [1.05156319e-01 3.62421884e-01 5.52717914e-01] [3.94843681e-01 1.37578116e-01 5.27179145e-02] [1.05156319e-01 6.37578116e-01 5.27179145e-02] [3.94843681e-01 8.62421884e-01 5.52717914e-01] [8.94843681e-01 6.37578116e-01 4.47282086e-01] [6.05156319e-01 8.62421884e-01 9.47282086e-01] [5.35895293e-34 7.21784658e-01 2.50000000e-01] [5.00000000e-01 7.78215342e-01 7.50000000e-01] [0.00000000e+00 2.78215342e-01 7.50000000e-01] [5.00000000e-01 2.21784658e-01 2.50000000e-01] [2.23477791e-01 8.40430118e-02 4.05338311e-02] [2.76522209e-01 4.15956988e-01 5.40533831e-01] [7.76522209e-01 8.40430118e-02 4.59466169e-01] [7.23477791e-01 4.15956988e-01 9.59466169e-01] [7.76522209e-01 9.15956988e-01 9.59466169e-01] [7.23477791e-01 5.84043012e-01 4.59466169e-01] [2.23477791e-01 9.15956988e-01 5.40533831e-01] [2.76522209e-01 5.84043012e-01 4.05338311e-02]] cellpar = Cell([[8.778460665847826, -2.202688796471869e-36, 0.0], [1.6680646539568287e-37, 10.650884254587268, 0.0], [0.0, 0.0, 4.9534895460667885]]) forces = [[ 2.48139147e-09 -2.71957454e-09 2.99818278e-10] [-2.48139147e-09 2.71957454e-09 2.99818278e-10] [-2.48139147e-09 -2.71957454e-09 -2.99818278e-10] [ 2.48139147e-09 2.71957454e-09 -2.99818278e-10] [-2.48139147e-09 2.71957454e-09 -2.99818278e-10] [ 2.48139147e-09 -2.71957454e-09 -2.99818278e-10] [ 2.48139147e-09 2.71957454e-09 2.99818278e-10] [-2.48139147e-09 -2.71957454e-09 2.99818278e-10] [-4.75771539e-09 5.86972927e-09 2.55160396e-09] [ 4.75771539e-09 -5.86972927e-09 2.55160396e-09] [ 4.75771539e-09 5.86972927e-09 -2.55160396e-09] [-4.75771539e-09 -5.86972927e-09 -2.55160396e-09] [ 4.75771539e-09 -5.86972927e-09 -2.55160396e-09] [-4.75771539e-09 5.86972927e-09 -2.55160396e-09] [-4.75771539e-09 -5.86972927e-09 2.55160396e-09] [ 4.75771539e-09 5.86972927e-09 2.55160396e-09] [ 3.87039161e-09 4.58981931e-09 2.64425850e-10] [-3.87039161e-09 -4.58981931e-09 2.64425850e-10] [-3.87039161e-09 4.58981931e-09 -2.64425850e-10] [ 3.87039161e-09 -4.58981931e-09 -2.64425850e-10] [-3.87039161e-09 -4.58981931e-09 -2.64425850e-10] [ 3.87039161e-09 4.58981931e-09 -2.64425850e-10] [ 3.87039161e-09 -4.58981931e-09 2.64425850e-10] [-3.87039161e-09 4.58981931e-09 2.64425850e-10] [ 4.22980616e-48 2.70080514e-10 0.00000000e+00] [-8.65623053e-31 -2.70080514e-10 0.00000000e+00] [-4.22980616e-48 -2.70080514e-10 0.00000000e+00] [ 6.49217290e-31 2.70080514e-10 0.00000000e+00] [ 7.58278849e-10 2.41587303e-09 8.38032093e-10] [-7.58278849e-10 -2.41587303e-09 8.38032093e-10] [-7.58278849e-10 2.41587303e-09 -8.38032093e-10] [ 7.58278849e-10 -2.41587303e-09 -8.38032093e-10] [-7.58278849e-10 -2.41587303e-09 -8.38032093e-10] [ 7.58278849e-10 2.41587303e-09 -8.38032093e-10] [ 7.58278849e-10 -2.41587303e-09 8.38032093e-10] [-7.58278849e-10 2.41587303e-09 8.38032093e-10]] stress = [-1.40159545e-10 3.44966460e-11 4.54279216e-11 0.00000000e+00 0.00000000e+00 2.99039177e-48] energy per atom = -7.586252556785079 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0