element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_aef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.1635', '0.72900076', '0.92398441', '153.4978', '0.93326629', '0.62687248', '0.80268559', '0.043703146', '0.5600194', '0.64096423', '0.66369039'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.06673371 0.25 ] [0.87312752 0.30268559 0.95629685] [0.4399806 0.64096423 0.33630961]] spacegroup = 15 cell = [[11.1635, 0, 0], [0, 8.1382, 0], [-9.2309817169148, 0, 4.6028402700925]] ========================================= Step Time Energy fmax BFGS: 0 11:38:57 -36.772425 0.8205 BFGS: 1 11:38:57 -36.857323 0.6864 BFGS: 2 11:38:57 -37.031375 0.2521 BFGS: 3 11:38:57 -37.045089 0.2624 BFGS: 4 11:38:57 -37.072614 0.1772 BFGS: 5 11:38:57 -37.081144 0.0853 BFGS: 6 11:38:58 -37.084426 0.0794 BFGS: 7 11:38:58 -37.086522 0.0730 BFGS: 8 11:38:58 -37.091709 0.1000 BFGS: 9 11:38:58 -37.098189 0.1132 BFGS: 10 11:38:58 -37.103712 0.0857 BFGS: 11 11:38:58 -37.106179 0.0625 BFGS: 12 11:38:58 -37.107336 0.0564 BFGS: 13 11:38:58 -37.108387 0.0515 BFGS: 14 11:38:58 -37.109587 0.0512 BFGS: 15 11:38:58 -37.110501 0.0420 BFGS: 16 11:38:58 -37.111064 0.0430 BFGS: 17 11:38:58 -37.111428 0.0442 BFGS: 18 11:38:58 -37.111680 0.0448 BFGS: 19 11:38:58 -37.111854 0.0447 BFGS: 20 11:38:58 -37.112049 0.0439 BFGS: 21 11:38:58 -37.112416 0.0419 BFGS: 22 11:38:58 -37.113182 0.0455 BFGS: 23 11:38:58 -37.114574 0.0592 BFGS: 24 11:38:58 -37.116256 0.0588 BFGS: 25 11:38:58 -37.117683 0.0416 BFGS: 26 11:38:58 -37.118186 0.0258 BFGS: 27 11:38:58 -37.118386 0.0214 BFGS: 28 11:38:58 -37.118478 0.0205 BFGS: 29 11:38:58 -37.118528 0.0206 BFGS: 30 11:38:58 -37.118551 0.0210 BFGS: 31 11:38:58 -37.118580 0.0215 BFGS: 32 11:38:58 -37.118648 0.0222 BFGS: 33 11:38:58 -37.118812 0.0231 BFGS: 34 11:38:58 -37.119175 0.0273 BFGS: 35 11:38:58 -37.119813 0.0329 BFGS: 36 11:38:58 -37.120495 0.0278 BFGS: 37 11:38:58 -37.120906 0.0174 BFGS: 38 11:38:58 -37.121013 0.0193 BFGS: 39 11:38:58 -37.121068 0.0193 BFGS: 40 11:38:58 -37.121178 0.0185 BFGS: 41 11:38:58 -37.121391 0.0165 BFGS: 42 11:38:58 -37.121733 0.0167 BFGS: 43 11:38:58 -37.122040 0.0127 BFGS: 44 11:38:58 -37.122159 0.0085 BFGS: 45 11:38:58 -37.122177 0.0091 BFGS: 46 11:38:58 -37.122182 0.0094 BFGS: 47 11:38:58 -37.122193 0.0097 BFGS: 48 11:38:58 -37.122219 0.0102 BFGS: 49 11:38:58 -37.122282 0.0106 BFGS: 50 11:38:58 -37.122418 0.0105 BFGS: 51 11:38:58 -37.122640 0.0106 BFGS: 52 11:38:58 -37.122851 0.0077 BFGS: 53 11:38:58 -37.122939 0.0038 BFGS: 54 11:38:58 -37.122951 0.0034 BFGS: 55 11:38:58 -37.122952 0.0032 BFGS: 56 11:38:58 -37.122952 0.0031 BFGS: 57 11:38:58 -37.122954 0.0029 BFGS: 58 11:38:58 -37.122956 0.0025 BFGS: 59 11:38:58 -37.122963 0.0020 BFGS: 60 11:38:58 -37.122976 0.0017 BFGS: 61 11:38:58 -37.122994 0.0011 BFGS: 62 11:38:58 -37.123007 0.0007 BFGS: 63 11:38:58 -37.123010 0.0003 BFGS: 64 11:38:58 -37.123011 0.0000 BFGS: 65 11:38:58 -37.123011 0.0000 BFGS: 66 11:38:59 -37.123011 0.0000 BFGS: 67 11:38:59 -37.123011 0.0000 BFGS: 68 11:38:59 -37.123011 0.0000 Minimization converged after 68 steps. Maximum force component: 2.3941193600843758e-09 eV/Angstrom Maximum stress component: 4.400430395550534e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.69498005e-32 6.30053022e-33 0.00000000e+00] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 8.51113543e-02 2.50000000e-01] [5.00000000e-01 5.85111354e-01 2.50000000e-01] [1.00000000e+00 9.14888646e-01 7.50000000e-01] [5.00000000e-01 4.14888646e-01 7.50000000e-01] [8.57047987e-01 2.93198830e-01 9.34783342e-01] [1.42952013e-01 2.93198830e-01 5.65216658e-01] [3.57047987e-01 7.93198830e-01 9.34783342e-01] [6.42952013e-01 7.93198830e-01 5.65216658e-01] [1.42952013e-01 7.06801170e-01 6.52166577e-02] [8.57047987e-01 7.06801170e-01 4.34783342e-01] [6.42952013e-01 2.06801170e-01 6.52166577e-02] [3.57047987e-01 2.06801170e-01 4.34783342e-01] [4.44466067e-01 6.44896886e-01 3.44265067e-01] [5.55533933e-01 6.44896886e-01 1.55734933e-01] [9.44466067e-01 1.44896886e-01 3.44265067e-01] [5.55339326e-02 1.44896886e-01 1.55734933e-01] [5.55533933e-01 3.55103114e-01 6.55734933e-01] [4.44466067e-01 3.55103114e-01 8.44265067e-01] [5.55339326e-02 8.55103114e-01 6.55734933e-01] [9.44466067e-01 8.55103114e-01 8.44265067e-01]] cellpar = Cell([[11.001174346585785, 6.0362566267761415e-19, 0.1093442603602287], [4.2425553205401592e-19, 8.22140594480057, -2.9074213534660277e-19], [-9.051320211194247, -6.660596041794949e-19, 4.497728175486135]]) forces = [[ 8.92529082e-31 6.56785478e-50 -4.43510240e-31] [-2.23132270e-31 -1.64196369e-50 1.10877560e-31] [ 1.75064655e-31 -4.05346608e-31 -2.24450664e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.37715938e-29 -2.77382716e-10 9.81476478e-30] [-1.44255597e-29 -2.77382716e-10 9.86481247e-30] [ 1.47602581e-29 2.77382716e-10 -1.00311288e-29] [ 1.47602581e-29 2.77382716e-10 -1.00311288e-29] [-5.36739238e-10 8.24744340e-10 -2.39411936e-09] [ 5.36739238e-10 8.24744340e-10 2.39411936e-09] [-5.36739238e-10 8.24744340e-10 -2.39411936e-09] [ 5.36739238e-10 8.24744340e-10 2.39411936e-09] [ 5.36739238e-10 -8.24744340e-10 2.39411936e-09] [-5.36739238e-10 -8.24744340e-10 -2.39411936e-09] [ 5.36739238e-10 -8.24744340e-10 2.39411936e-09] [-5.36739238e-10 -8.24744340e-10 -2.39411936e-09] [-3.50782023e-10 7.58702082e-10 -2.00114930e-09] [ 3.50782023e-10 7.58702082e-10 2.00114930e-09] [-3.50782023e-10 7.58702082e-10 -2.00114930e-09] [ 3.50782023e-10 7.58702082e-10 2.00114930e-09] [ 3.50782023e-10 -7.58702082e-10 2.00114930e-09] [-3.50782023e-10 -7.58702082e-10 -2.00114930e-09] [ 3.50782023e-10 -7.58702082e-10 2.00114930e-09] [-3.50782023e-10 -7.58702082e-10 -2.00114930e-09]] stress = [ 1.33345514e-11 1.36611310e-11 4.40043040e-11 -4.21147685e-27 3.16314566e-11 -3.02677826e-27] energy per atom = -1.5467921081237088 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0