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 14:56:56 -79.145272 0.896382 BFGS: 1 14:56:56 -79.223678 0.871451 BFGS: 2 14:56:56 -79.426974 0.541318 BFGS: 3 14:56:56 -79.484236 0.590068 BFGS: 4 14:56:56 -79.494620 0.307811 BFGS: 5 14:56:56 -79.514110 0.327378 BFGS: 6 14:56:56 -79.538803 0.554736 BFGS: 7 14:56:56 -79.574330 0.750298 BFGS: 8 14:56:56 -79.605167 0.684156 BFGS: 9 14:56:56 -79.633144 0.404488 BFGS: 10 14:56:56 -79.658781 0.383135 BFGS: 11 14:56:56 -79.685770 0.474542 BFGS: 12 14:56:56 -79.724748 0.808326 BFGS: 13 14:56:56 -79.767964 0.818214 BFGS: 14 14:56:56 -79.815160 0.549136 BFGS: 15 14:56:56 -79.860866 0.466190 BFGS: 16 14:56:56 -79.896511 0.452658 BFGS: 17 14:56:56 -79.921259 0.533303 BFGS: 18 14:56:56 -79.939183 0.349073 BFGS: 19 14:56:56 -79.954282 0.303892 BFGS: 20 14:56:56 -79.971544 0.405596 BFGS: 21 14:56:56 -79.999075 0.583042 BFGS: 22 14:56:56 -80.019111 0.463648 BFGS: 23 14:56:56 -80.026919 0.150754 BFGS: 24 14:56:56 -80.028503 0.148785 BFGS: 25 14:56:56 -80.029692 0.151630 BFGS: 26 14:56:56 -80.032394 0.201742 BFGS: 27 14:56:56 -80.036451 0.268661 BFGS: 28 14:56:56 -80.041316 0.234427 BFGS: 29 14:56:56 -80.045594 0.149474 BFGS: 30 14:56:56 -80.049013 0.143885 BFGS: 31 14:56:56 -80.051995 0.131529 BFGS: 32 14:56:56 -80.054279 0.129327 BFGS: 33 14:56:56 -80.055759 0.079441 BFGS: 34 14:56:56 -80.057007 0.100724 BFGS: 35 14:56:56 -80.058468 0.126911 BFGS: 36 14:56:56 -80.060058 0.134350 BFGS: 37 14:56:56 -80.061242 0.079952 BFGS: 38 14:56:56 -80.061853 0.053628 BFGS: 39 14:56:56 -80.062298 0.061403 BFGS: 40 14:56:56 -80.062995 0.113784 BFGS: 41 14:56:56 -80.064164 0.143293 BFGS: 42 14:56:56 -80.065682 0.130650 BFGS: 43 14:56:56 -80.067032 0.074827 BFGS: 44 14:56:56 -80.068014 0.089994 BFGS: 45 14:56:56 -80.068921 0.092860 BFGS: 46 14:56:56 -80.069885 0.098003 BFGS: 47 14:56:56 -80.070553 0.059801 BFGS: 48 14:56:56 -80.070793 0.026488 BFGS: 49 14:56:56 -80.070874 0.025305 BFGS: 50 14:56:56 -80.070967 0.031887 BFGS: 51 14:56:56 -80.071171 0.051077 BFGS: 52 14:56:56 -80.071505 0.061855 BFGS: 53 14:56:56 -80.071850 0.046211 BFGS: 54 14:56:56 -80.072005 0.017170 BFGS: 55 14:56:56 -80.072037 0.012737 BFGS: 56 14:56:56 -80.072048 0.012515 BFGS: 57 14:56:56 -80.072071 0.011990 BFGS: 58 14:56:56 -80.072121 0.016705 BFGS: 59 14:56:56 -80.072218 0.023472 BFGS: 60 14:56:56 -80.072343 0.021599 BFGS: 61 14:56:56 -80.072425 0.011340 BFGS: 62 14:56:56 -80.072445 0.003659 BFGS: 63 14:56:56 -80.072447 0.003254 BFGS: 64 14:56:56 -80.072448 0.003071 BFGS: 65 14:56:56 -80.072452 0.003184 BFGS: 66 14:56:56 -80.072460 0.005337 BFGS: 67 14:56:56 -80.072478 0.008363 BFGS: 68 14:56:56 -80.072510 0.011501 BFGS: 69 14:56:56 -80.072549 0.010044 BFGS: 70 14:56:56 -80.072571 0.005039 BFGS: 71 14:56:56 -80.072576 0.000773 BFGS: 72 14:56:56 -80.072576 0.000257 BFGS: 73 14:56:56 -80.072576 0.000211 BFGS: 74 14:56:56 -80.072576 0.000207 BFGS: 75 14:56:56 -80.072576 0.000187 BFGS: 76 14:56:56 -80.072576 0.000285 BFGS: 77 14:56:56 -80.072576 0.000409 BFGS: 78 14:56:56 -80.072576 0.000402 BFGS: 79 14:56:56 -80.072576 0.000215 BFGS: 80 14:56:56 -80.072576 0.000050 BFGS: 81 14:56:56 -80.072576 0.000005 BFGS: 82 14:56:56 -80.072576 0.000001 BFGS: 83 14:56:56 -80.072576 0.000000 BFGS: 84 14:56:56 -80.072576 0.000000 BFGS: 85 14:56:56 -80.072576 0.000000 BFGS: 86 14:56:56 -80.072576 0.000000 Minimization converged after 86 steps. Maximum force component: 3.3262797828614854e-09 eV/Angstrom Maximum stress component: 4.737831075554915e-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 3.45619089e-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([[5.0001944193671335, -3.2839003129585354e-21, -0.02342054645575024], [-1.7804004517652836e-19, 8.284475338985422, 1.870451628641256e-17], [-2.478792427074263, 9.910626714712507e-18, 4.560197472343022]]) forces = [[-4.30521577e-10 -1.53548212e-09 -4.98673131e-10] [ 4.30521577e-10 -1.53548212e-09 4.98673131e-10] [-4.11869816e-10 2.42783391e-10 -6.22968691e-11] [ 4.11869816e-10 2.42783391e-10 6.22968691e-11] [ 1.23216774e-09 2.69665623e-10 -4.85559065e-10] [-1.23216774e-09 2.69665623e-10 4.85559065e-10] [ 2.06693454e-10 -1.61368287e-10 9.22344631e-11] [-2.06693454e-10 -1.61368287e-10 -9.22344631e-11] [-6.66863699e-10 -2.14188134e-09 -9.54952784e-11] [ 6.66863699e-10 -2.14188134e-09 9.54952784e-11] [ 1.71890471e-09 3.32627978e-09 -8.59050692e-10] [-1.71890471e-09 3.32627978e-09 8.59050692e-10]] stress = [ 5.47574164e-12 -4.73783108e-11 2.89588052e-11 5.41095686e-31 -2.65029329e-12 2.63640722e-30] energy per atom = -6.672714680222846 =============================================== 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.