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 15:47:53 -36.772425 0.820455 BFGS: 1 15:47:53 -36.857323 0.686419 BFGS: 2 15:47:54 -37.031375 0.252106 BFGS: 3 15:47:54 -37.045089 0.262436 BFGS: 4 15:47:54 -37.072614 0.177212 BFGS: 5 15:47:54 -37.081144 0.085265 BFGS: 6 15:47:54 -37.084426 0.079409 BFGS: 7 15:47:54 -37.086522 0.072969 BFGS: 8 15:47:54 -37.091709 0.099996 BFGS: 9 15:47:54 -37.098189 0.113197 BFGS: 10 15:47:54 -37.103712 0.085734 BFGS: 11 15:47:54 -37.106179 0.062521 BFGS: 12 15:47:54 -37.107336 0.056407 BFGS: 13 15:47:54 -37.108387 0.051480 BFGS: 14 15:47:54 -37.109587 0.051198 BFGS: 15 15:47:54 -37.110501 0.042000 BFGS: 16 15:47:54 -37.111064 0.043044 BFGS: 17 15:47:54 -37.111428 0.044160 BFGS: 18 15:47:54 -37.111680 0.044776 BFGS: 19 15:47:54 -37.111854 0.044666 BFGS: 20 15:47:54 -37.112049 0.043909 BFGS: 21 15:47:54 -37.112416 0.041947 BFGS: 22 15:47:54 -37.113182 0.045518 BFGS: 23 15:47:54 -37.114574 0.059190 BFGS: 24 15:47:55 -37.116256 0.058755 BFGS: 25 15:47:55 -37.117683 0.041642 BFGS: 26 15:47:55 -37.118186 0.025833 BFGS: 27 15:47:55 -37.118386 0.021361 BFGS: 28 15:47:55 -37.118478 0.020475 BFGS: 29 15:47:55 -37.118528 0.020551 BFGS: 30 15:47:55 -37.118551 0.020977 BFGS: 31 15:47:55 -37.118580 0.021491 BFGS: 32 15:47:55 -37.118648 0.022232 BFGS: 33 15:47:55 -37.118812 0.023115 BFGS: 34 15:47:55 -37.119175 0.027256 BFGS: 35 15:47:55 -37.119813 0.032901 BFGS: 36 15:47:55 -37.120495 0.027770 BFGS: 37 15:47:56 -37.120906 0.017381 BFGS: 38 15:47:56 -37.121013 0.019342 BFGS: 39 15:47:56 -37.121068 0.019320 BFGS: 40 15:47:57 -37.121178 0.018493 BFGS: 41 15:47:57 -37.121391 0.016462 BFGS: 42 15:47:57 -37.121733 0.016673 BFGS: 43 15:47:57 -37.122040 0.012680 BFGS: 44 15:47:57 -37.122159 0.008538 BFGS: 45 15:47:57 -37.122177 0.009096 BFGS: 46 15:47:57 -37.122182 0.009359 BFGS: 47 15:47:57 -37.122193 0.009734 BFGS: 48 15:47:57 -37.122219 0.010193 BFGS: 49 15:47:58 -37.122282 0.010620 BFGS: 50 15:47:58 -37.122418 0.010469 BFGS: 51 15:47:58 -37.122640 0.010567 BFGS: 52 15:47:58 -37.122851 0.007715 BFGS: 53 15:47:58 -37.122939 0.003824 BFGS: 54 15:47:58 -37.122951 0.003379 BFGS: 55 15:47:58 -37.122952 0.003174 BFGS: 56 15:47:58 -37.122952 0.003099 BFGS: 57 15:47:58 -37.122954 0.002872 BFGS: 58 15:47:58 -37.122956 0.002531 BFGS: 59 15:47:59 -37.122963 0.002008 BFGS: 60 15:47:59 -37.122976 0.001744 BFGS: 61 15:47:59 -37.122994 0.001081 BFGS: 62 15:47:59 -37.123007 0.000684 BFGS: 63 15:47:59 -37.123010 0.000274 BFGS: 64 15:47:59 -37.123011 0.000038 BFGS: 65 15:47:59 -37.123011 0.000002 BFGS: 66 15:47:59 -37.123011 0.000000 BFGS: 67 15:47:59 -37.123011 0.000000 BFGS: 68 15:47:59 -37.123011 0.000000 Minimization converged after 68 steps. Maximum force component: 2.3941174581985953e-09 eV/Angstrom Maximum stress component: 4.4004183591512934e-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 = [[3.81338574e-32 0.00000000e+00 5.86663099e-32] [4.03674368e-16 1.41608949e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.01828206e-16 8.51113543e-02 2.50000000e-01] [5.00000000e-01 5.85111354e-01 2.50000000e-01] [2.42108114e-16 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([[11.001174346585774, 1.6283664267533067e-18, 0.10934426036146179], [1.1604506126460046e-18, 8.221405944800571, 1.2335396345791136e-18], [-9.05132021119475, -6.357043840084853e-19, 4.497728175485119]]) forces = [[-1.92270462e-31 -4.05346608e-31 -4.54292417e-31] [-1.78505816e-30 -1.25370584e-49 8.87020480e-31] [-1.62719932e-30 -2.40853990e-49 -1.61732648e-32] [-8.13599658e-31 -1.20426995e-49 -8.08663239e-33] [-3.86103476e-29 -2.77384170e-10 -4.16133260e-29] [-3.86103476e-29 -2.77384170e-10 -4.16133260e-29] [ 3.83631816e-29 2.77384170e-10 4.16674170e-29] [ 3.84987815e-29 2.77384170e-10 4.16687648e-29] [-5.36737287e-10 8.24742814e-10 -2.39411746e-09] [ 5.36737287e-10 8.24742814e-10 2.39411746e-09] [-5.36737287e-10 8.24742814e-10 -2.39411746e-09] [ 5.36737287e-10 8.24742814e-10 2.39411746e-09] [ 5.36737287e-10 -8.24742814e-10 2.39411746e-09] [-5.36737287e-10 -8.24742814e-10 -2.39411746e-09] [ 5.36737287e-10 -8.24742814e-10 2.39411746e-09] [-5.36737287e-10 -8.24742814e-10 -2.39411746e-09] [-3.50775387e-10 7.58702511e-10 -2.00114804e-09] [ 3.50775387e-10 7.58702511e-10 2.00114804e-09] [-3.50775387e-10 7.58702511e-10 -2.00114804e-09] [ 3.50775387e-10 7.58702511e-10 2.00114804e-09] [ 3.50775387e-10 -7.58702511e-10 2.00114804e-09] [-3.50775387e-10 -7.58702511e-10 -2.00114804e-09] [ 3.50775387e-10 -7.58702511e-10 2.00114804e-09] [-3.50775387e-10 -7.58702511e-10 -2.00114804e-09]] stress = [ 1.33346358e-11 1.36611158e-11 4.40041836e-11 -2.88361302e-30 3.16314174e-11 -5.88686771e-31] energy per atom = -1.5467921081237084 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0