element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP24_14_4e_2e 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: ['8.7091', '0.5697374', '1.1502566', '123.9617', '0.78925885', '0.16497316', '0.80836652', '0.71822615', '0.35196431', '0.015322671', '0.48040729', '0.022269355', '0.78712093', '0.058219038', '0.28639823', '0.76661534', '0.62681973', '0.26484179', '0.82970055', '0.87580824', '0.10026463', '0.7043275'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.17252581 0.16497316 0.98089233] [0.68758081 0.35196431 0.70290348] [0.90616543 0.02226936 0.69328636] [0.52498836 0.28639823 0.2916037 ] [0.96741863 0.26484179 0.79711918] [0.46715324 0.10026463 0.17148074]] spacegroup = 14 cell = [[8.8728, 0, 0], [0, 4.9619, 0], [-11.928153840214, 0, 8.155548789272]] ========================================= Step Time Energy fmax BFGS: 0 14:59:16 -217.238187 0.850913 BFGS: 1 14:59:16 -217.334329 0.779952 BFGS: 2 14:59:16 -217.453438 0.555708 BFGS: 3 14:59:16 -217.481771 0.495040 BFGS: 4 14:59:16 -217.549605 0.376288 BFGS: 5 14:59:16 -217.612967 0.498312 BFGS: 6 14:59:16 -217.679743 0.582328 BFGS: 7 14:59:16 -217.750388 0.639397 BFGS: 8 14:59:16 -217.823928 0.679800 BFGS: 9 14:59:16 -217.899156 0.706248 BFGS: 10 14:59:16 -217.975482 0.736423 BFGS: 11 14:59:16 -218.051953 0.756874 BFGS: 12 14:59:16 -218.127805 0.770345 BFGS: 13 14:59:16 -218.202495 0.777359 BFGS: 14 14:59:16 -218.275611 0.776472 BFGS: 15 14:59:16 -218.346498 0.768280 BFGS: 16 14:59:16 -218.414700 0.752656 BFGS: 17 14:59:16 -218.479699 0.731700 BFGS: 18 14:59:16 -218.541207 0.704557 BFGS: 19 14:59:16 -218.599069 0.670992 BFGS: 20 14:59:16 -218.653038 0.629659 BFGS: 21 14:59:16 -218.702808 0.582732 BFGS: 22 14:59:16 -218.748397 0.530596 BFGS: 23 14:59:16 -218.789939 0.474973 BFGS: 24 14:59:16 -218.827604 0.413692 BFGS: 25 14:59:16 -218.861649 0.347028 BFGS: 26 14:59:16 -218.892660 0.292187 BFGS: 27 14:59:16 -218.921386 0.264731 BFGS: 28 14:59:16 -218.948807 0.262002 BFGS: 29 14:59:16 -218.976226 0.262916 BFGS: 30 14:59:16 -219.005189 0.278524 BFGS: 31 14:59:16 -219.037851 0.331633 BFGS: 32 14:59:16 -219.077488 0.387003 BFGS: 33 14:59:16 -219.115024 0.376074 BFGS: 34 14:59:16 -219.146437 0.290825 BFGS: 35 14:59:16 -219.163437 0.195287 BFGS: 36 14:59:16 -219.176964 0.227706 BFGS: 37 14:59:16 -219.195186 0.268869 BFGS: 38 14:59:16 -219.210435 0.253160 BFGS: 39 14:59:16 -219.224588 0.202017 BFGS: 40 14:59:16 -219.238236 0.141910 BFGS: 41 14:59:16 -219.246300 0.065639 BFGS: 42 14:59:16 -219.248555 0.058146 BFGS: 43 14:59:16 -219.249507 0.058207 BFGS: 44 14:59:16 -219.249759 0.056186 BFGS: 45 14:59:16 -219.250136 0.059171 BFGS: 46 14:59:16 -219.250787 0.063630 BFGS: 47 14:59:16 -219.251882 0.069332 BFGS: 48 14:59:16 -219.253326 0.073852 BFGS: 49 14:59:16 -219.254893 0.088608 BFGS: 50 14:59:16 -219.256448 0.085592 BFGS: 51 14:59:16 -219.258242 0.061425 BFGS: 52 14:59:16 -219.259927 0.060334 BFGS: 53 14:59:16 -219.261128 0.056750 BFGS: 54 14:59:16 -219.261943 0.051902 BFGS: 55 14:59:16 -219.262568 0.046630 BFGS: 56 14:59:16 -219.263227 0.039463 BFGS: 57 14:59:16 -219.263775 0.032151 BFGS: 58 14:59:16 -219.264059 0.028430 BFGS: 59 14:59:16 -219.264239 0.030335 BFGS: 60 14:59:16 -219.264491 0.033256 BFGS: 61 14:59:16 -219.264983 0.037971 BFGS: 62 14:59:16 -219.265964 0.043313 BFGS: 63 14:59:16 -219.267825 0.065164 BFGS: 64 14:59:17 -219.269835 0.072736 BFGS: 65 14:59:17 -219.271438 0.055068 BFGS: 66 14:59:17 -219.272251 0.040371 BFGS: 67 14:59:17 -219.272676 0.026098 BFGS: 68 14:59:17 -219.272914 0.021974 BFGS: 69 14:59:17 -219.273091 0.020396 BFGS: 70 14:59:17 -219.273203 0.018015 BFGS: 71 14:59:17 -219.273290 0.015696 BFGS: 72 14:59:17 -219.273377 0.015821 BFGS: 73 14:59:17 -219.273485 0.018236 BFGS: 74 14:59:17 -219.273635 0.020844 BFGS: 75 14:59:17 -219.273855 0.025445 BFGS: 76 14:59:17 -219.274111 0.023411 BFGS: 77 14:59:17 -219.274300 0.015555 BFGS: 78 14:59:17 -219.274373 0.009095 BFGS: 79 14:59:17 -219.274387 0.005795 BFGS: 80 14:59:17 -219.274390 0.004968 BFGS: 81 14:59:17 -219.274392 0.004595 BFGS: 82 14:59:17 -219.274395 0.004635 BFGS: 83 14:59:17 -219.274401 0.005002 BFGS: 84 14:59:17 -219.274409 0.004934 BFGS: 85 14:59:17 -219.274416 0.002612 BFGS: 86 14:59:17 -219.274419 0.001668 BFGS: 87 14:59:17 -219.274419 0.001113 BFGS: 88 14:59:17 -219.274420 0.001018 BFGS: 89 14:59:17 -219.274420 0.001098 BFGS: 90 14:59:17 -219.274420 0.001370 BFGS: 91 14:59:17 -219.274421 0.001728 BFGS: 92 14:59:17 -219.274422 0.002493 BFGS: 93 14:59:17 -219.274425 0.003485 BFGS: 94 14:59:17 -219.274428 0.003309 BFGS: 95 14:59:17 -219.274429 0.001688 BFGS: 96 14:59:17 -219.274430 0.000347 BFGS: 97 14:59:17 -219.274430 0.000018 BFGS: 98 14:59:17 -219.274430 0.000007 BFGS: 99 14:59:17 -219.274430 0.000002 BFGS: 100 14:59:17 -219.274430 0.000000 BFGS: 101 14:59:17 -219.274430 0.000000 BFGS: 102 14:59:17 -219.274430 0.000000 BFGS: 103 14:59:17 -219.274430 0.000000 BFGS: 104 14:59:17 -219.274430 0.000000 Minimization converged after 104 steps. Maximum force component: 7.908634984746253e-09 eV/Angstrom Maximum stress component: 1.3293544352347988e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.11572929 0.13137719 0.96321081] [0.88427071 0.63137719 0.53678919] [0.88427071 0.86862281 0.03678919] [0.11572929 0.36862281 0.46321081] [0.64602065 0.41594028 0.67249462] [0.35397935 0.91594028 0.82750538] [0.35397935 0.58405972 0.32750538] [0.64602065 0.08405972 0.17249462] [0.87550405 0.0204507 0.6739862 ] [0.12449595 0.5204507 0.8260138 ] [0.12449595 0.9795493 0.3260138 ] [0.87550405 0.4795493 0.1739862 ] [0.55428923 0.19421603 0.31003081] [0.44571077 0.69421603 0.18996919] [0.44571077 0.80578397 0.68996919] [0.55428923 0.30578397 0.81003081] [0.93989487 0.272042 0.78381068] [0.06010513 0.772042 0.71618932] [0.06010513 0.727958 0.21618932] [0.93989487 0.227958 0.28381068] [0.43658653 0.02286701 0.15619719] [0.56341347 0.52286701 0.34380281] [0.56341347 0.97713299 0.84380281] [0.43658653 0.47713299 0.65619719]] cellpar = Cell([[8.4041743917402, 1.6900497668646662e-18, -0.10804813530844469], [1.1269894687817042e-18, 4.69643694971085, -1.0014893728469593e-17], [-11.398465816204885, -1.8915413750930675e-17, 7.637018135935302]]) forces = [[-4.15937999e-10 -1.55113479e-09 4.40470982e-09] [ 4.15937999e-10 -1.55113479e-09 -4.40470982e-09] [ 4.15937999e-10 1.55113479e-09 -4.40470982e-09] [-4.15937999e-10 1.55113479e-09 4.40470982e-09] [-4.12971649e-09 1.65580696e-09 -1.39670471e-09] [ 4.12971649e-09 1.65580696e-09 1.39670471e-09] [ 4.12971649e-09 -1.65580696e-09 1.39670471e-09] [-4.12971649e-09 -1.65580696e-09 -1.39670471e-09] [-3.71399078e-10 4.33480982e-10 -1.51795292e-09] [ 3.71399078e-10 4.33480982e-10 1.51795292e-09] [ 3.71399078e-10 -4.33480982e-10 1.51795292e-09] [-3.71399078e-10 -4.33480982e-10 -1.51795292e-09] [ 1.83856748e-09 -6.43053612e-09 -3.32957333e-09] [-1.83856748e-09 -6.43053612e-09 3.32957333e-09] [-1.83856748e-09 6.43053612e-09 3.32957333e-09] [ 1.83856748e-09 6.43053612e-09 -3.32957333e-09] [ 1.20274403e-09 -1.43754388e-09 -7.82401846e-10] [-1.20274403e-09 -1.43754388e-09 7.82401846e-10] [-1.20274403e-09 1.43754388e-09 7.82401846e-10] [ 1.20274403e-09 1.43754388e-09 -7.82401846e-10] [ 2.32802117e-09 7.90863498e-09 2.39978198e-10] [-2.32802117e-09 7.90863498e-09 -2.39978198e-10] [-2.32802117e-09 -7.90863498e-09 -2.39978198e-10] [ 2.32802117e-09 -7.90863498e-09 2.39978198e-10]] stress = [-1.60840163e-11 -1.32935444e-10 2.49456909e-12 -1.22380697e-29 2.81705229e-11 -2.31748480e-31] energy per atom = -9.136434580698245 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0