element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_4_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', '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: ['5.2306', '1.6197377', '0.99137766', '60.8125', '0.33360293', '0.24919048', '0.33280637', '0.52288072', '0.97272721', '0.064105141', '0.021899298', '0.98999827', '0.56484657', '0.52072699', '0.034510076', '0.56501465', '0.34868982', '0.061711359', '0.37970523', '0.31750856', '0.4367626', '0.28690918'] 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 = [[0.66719363 0.24919048 0.33360293] [0.93589486 0.97272721 0.52288072] [0.43515343 0.98999827 0.0218993 ] [0.43498535 0.03451008 0.52072699] [0.62029477 0.06171136 0.34868982] [0.71309082 0.4367626 0.31750856]] spacegroup = 4 cell = [[5.1855, 0, 0], [0, 8.4722, 0], [-2.5508025461603, 0, 4.5664628248243]] ========================================= Step Time Energy fmax BFGS: 0 16:30:43 -79.145272 0.8964 BFGS: 1 16:30:43 -79.223678 0.8715 BFGS: 2 16:30:43 -79.426974 0.5413 BFGS: 3 16:30:43 -79.484236 0.5901 BFGS: 4 16:30:43 -79.494620 0.3078 BFGS: 5 16:30:43 -79.514110 0.3274 BFGS: 6 16:30:43 -79.538803 0.5547 BFGS: 7 16:30:43 -79.574330 0.7503 BFGS: 8 16:30:43 -79.605167 0.6842 BFGS: 9 16:30:43 -79.633144 0.4045 BFGS: 10 16:30:43 -79.658781 0.3831 BFGS: 11 16:30:43 -79.685770 0.4745 BFGS: 12 16:30:43 -79.724748 0.8083 BFGS: 13 16:30:43 -79.767964 0.8182 BFGS: 14 16:30:43 -79.815160 0.5491 BFGS: 15 16:30:43 -79.860866 0.4662 BFGS: 16 16:30:43 -79.896511 0.4527 BFGS: 17 16:30:43 -79.921259 0.5333 BFGS: 18 16:30:43 -79.939183 0.3491 BFGS: 19 16:30:43 -79.954282 0.3039 BFGS: 20 16:30:43 -79.971544 0.4056 BFGS: 21 16:30:43 -79.999075 0.5830 BFGS: 22 16:30:43 -80.019111 0.4636 BFGS: 23 16:30:43 -80.026919 0.1508 BFGS: 24 16:30:43 -80.028503 0.1488 BFGS: 25 16:30:43 -80.029692 0.1516 BFGS: 26 16:30:43 -80.032394 0.2017 BFGS: 27 16:30:43 -80.036451 0.2687 BFGS: 28 16:30:43 -80.041316 0.2344 BFGS: 29 16:30:43 -80.045594 0.1495 BFGS: 30 16:30:43 -80.049013 0.1439 BFGS: 31 16:30:43 -80.051995 0.1315 BFGS: 32 16:30:43 -80.054279 0.1293 BFGS: 33 16:30:43 -80.055759 0.0794 BFGS: 34 16:30:43 -80.057007 0.1007 BFGS: 35 16:30:43 -80.058468 0.1269 BFGS: 36 16:30:43 -80.060058 0.1344 BFGS: 37 16:30:43 -80.061242 0.0800 BFGS: 38 16:30:43 -80.061853 0.0536 BFGS: 39 16:30:43 -80.062298 0.0614 BFGS: 40 16:30:43 -80.062995 0.1138 BFGS: 41 16:30:43 -80.064164 0.1433 BFGS: 42 16:30:43 -80.065682 0.1307 BFGS: 43 16:30:43 -80.067032 0.0748 BFGS: 44 16:30:43 -80.068014 0.0900 BFGS: 45 16:30:43 -80.068921 0.0929 BFGS: 46 16:30:43 -80.069885 0.0980 BFGS: 47 16:30:43 -80.070553 0.0598 BFGS: 48 16:30:43 -80.070793 0.0265 BFGS: 49 16:30:43 -80.070874 0.0253 BFGS: 50 16:30:43 -80.070967 0.0319 BFGS: 51 16:30:43 -80.071171 0.0511 BFGS: 52 16:30:43 -80.071505 0.0619 BFGS: 53 16:30:43 -80.071850 0.0462 BFGS: 54 16:30:43 -80.072005 0.0172 BFGS: 55 16:30:43 -80.072037 0.0127 BFGS: 56 16:30:43 -80.072048 0.0125 BFGS: 57 16:30:43 -80.072071 0.0120 BFGS: 58 16:30:43 -80.072121 0.0167 BFGS: 59 16:30:43 -80.072218 0.0235 BFGS: 60 16:30:43 -80.072343 0.0216 BFGS: 61 16:30:43 -80.072425 0.0113 BFGS: 62 16:30:43 -80.072445 0.0037 BFGS: 63 16:30:43 -80.072447 0.0033 BFGS: 64 16:30:43 -80.072448 0.0031 BFGS: 65 16:30:43 -80.072452 0.0032 BFGS: 66 16:30:43 -80.072460 0.0053 BFGS: 67 16:30:43 -80.072478 0.0084 BFGS: 68 16:30:43 -80.072510 0.0115 BFGS: 69 16:30:43 -80.072549 0.0100 BFGS: 70 16:30:43 -80.072571 0.0050 BFGS: 71 16:30:43 -80.072576 0.0008 BFGS: 72 16:30:43 -80.072576 0.0003 BFGS: 73 16:30:43 -80.072576 0.0002 BFGS: 74 16:30:43 -80.072576 0.0002 BFGS: 75 16:30:43 -80.072576 0.0002 BFGS: 76 16:30:43 -80.072576 0.0003 BFGS: 77 16:30:43 -80.072576 0.0004 BFGS: 78 16:30:43 -80.072576 0.0004 BFGS: 79 16:30:43 -80.072576 0.0002 BFGS: 80 16:30:43 -80.072576 0.0000 BFGS: 81 16:30:43 -80.072576 0.0000 BFGS: 82 16:30:43 -80.072576 0.0000 BFGS: 83 16:30:43 -80.072576 0.0000 BFGS: 84 16:30:43 -80.072576 0.0000 BFGS: 85 16:30:43 -80.072576 0.0000 BFGS: 86 16:30:43 -80.072576 0.0000 Minimization converged after 86 steps. Maximum force component: 3.3262257427557618e-09 eV/Angstrom Maximum stress component: 4.737802321331251e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[6.32800758e-01 2.49149999e-01 2.65601517e-01] [3.67199242e-01 7.49149999e-01 7.34398483e-01] [8.81066580e-01 9.52532077e-01 4.42811233e-01] [1.18933420e-01 4.52532077e-01 5.57188767e-01] [3.13396157e-01 9.99149999e-01 1.00000000e+00] [6.86603843e-01 4.99149999e-01 3.45612428e-11] [4.38255346e-01 4.57679212e-02 5.57188766e-01] [5.61744654e-01 5.45767921e-01 4.42811234e-01] [5.70997273e-01 6.17885055e-02 3.25313324e-01] [4.29002727e-01 5.61788506e-01 6.74686676e-01] [7.54316051e-01 4.36511493e-01 3.25313324e-01] [2.45683949e-01 9.36511493e-01 6.74686676e-01]] cellpar = Cell([[5.000194419367139, -2.591308949521928e-21, -0.0234205464554855], [9.928002950250458e-21, 8.284475338985418, -1.4125499641003993e-18], [-2.4787924270745028, -7.710513564591912e-19, 4.560197472342892]]) forces = [[-4.30507074e-10 -1.53542205e-09 -4.98661785e-10] [ 4.30507074e-10 -1.53542205e-09 4.98661785e-10] [-4.11779652e-10 2.42771137e-10 -6.22270499e-11] [ 4.11779652e-10 2.42771137e-10 6.22270499e-11] [ 1.23217155e-09 2.69664263e-10 -4.85555846e-10] [-1.23217155e-09 2.69664263e-10 4.85555846e-10] [ 2.06690123e-10 -1.61360356e-10 9.22379950e-11] [-2.06690123e-10 -1.61360356e-10 -9.22379950e-11] [-6.66857964e-10 -2.14188245e-09 -9.55144158e-11] [ 6.66857964e-10 -2.14188245e-09 9.55144158e-11] [ 1.71898576e-09 3.32622574e-09 -8.58998692e-10] [-1.71898576e-09 3.32622574e-09 8.58998692e-10]] stress = [ 5.47676100e-12 -4.73780232e-11 2.89594628e-11 -3.01738863e-32 -2.64920912e-12 -1.47013442e-31] energy per atom = -6.672714680222849 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_4_4a_2a, while relaxed is A2B_oC24_20_abc_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.