element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_199_2bc_c Parameter names: ['a', 'x1', 'x2', '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: ['10.1728', '0.58143307', '0.82403591', '0.00554944', '0.90046439', '0.11216416', '0.86610193', '0.98215625', '0.096318836'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.58143307 0. 0.25 ] [0.82403591 0. 0.25 ] [0.50554944 0.40046439 0.61216416] [0.86610193 0.98215625 0.09631884]] spacegroup = 199 cell = [[10.1728, 0, 0], [0, 10.1728, 0], [0, 0, 10.1728]] ========================================= Step Time Energy fmax BFGS: 0 15:57:50 -622.929335 2.933686 BFGS: 1 15:57:50 -626.255062 1.074929 BFGS: 2 15:57:50 -626.649600 0.243663 BFGS: 3 15:57:50 -626.675150 0.136108 BFGS: 4 15:57:51 -626.680325 0.135291 BFGS: 5 15:57:51 -626.684320 0.134431 BFGS: 6 15:57:51 -626.689317 0.131610 BFGS: 7 15:57:51 -626.693529 0.127197 BFGS: 8 15:57:51 -626.697653 0.121033 BFGS: 9 15:57:51 -626.701956 0.113205 BFGS: 10 15:57:51 -626.707460 0.101509 BFGS: 11 15:57:51 -626.714059 0.084708 BFGS: 12 15:57:51 -626.720621 0.073912 BFGS: 13 15:57:51 -626.725453 0.057255 BFGS: 14 15:57:52 -626.728251 0.053394 BFGS: 15 15:57:52 -626.730089 0.053813 BFGS: 16 15:57:52 -626.732368 0.068161 BFGS: 17 15:57:52 -626.735958 0.094928 BFGS: 18 15:57:52 -626.740666 0.093040 BFGS: 19 15:57:52 -626.744235 0.051520 BFGS: 20 15:57:52 -626.745356 0.016378 BFGS: 21 15:57:52 -626.745485 0.003598 BFGS: 22 15:57:52 -626.745490 0.000477 BFGS: 23 15:57:52 -626.745490 0.000090 BFGS: 24 15:57:52 -626.745490 0.000007 BFGS: 25 15:57:52 -626.745490 0.000001 BFGS: 26 15:57:53 -626.745490 0.000000 BFGS: 27 15:57:53 -626.745490 0.000000 BFGS: 28 15:57:53 -626.745490 0.000000 Minimization converged after 28 steps. Maximum force component: 3.2990201559756227e-09 eV/Angstrom Maximum stress component: 1.796712019173693e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.77188215e-01 3.78521004e-34 2.50000000e-01] [9.22811785e-01 0.00000000e+00 7.50000000e-01] [4.22811785e-01 5.00000000e-01 2.50000000e-01] [7.71882150e-02 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.77188215e-01 3.07571966e-33] [7.50000000e-01 9.22811785e-01 0.00000000e+00] [2.50000000e-01 4.22811785e-01 5.00000000e-01] [7.50000000e-01 7.71882150e-02 5.00000000e-01] [3.98800431e-33 2.50000000e-01 5.77188215e-01] [6.19670380e-35 7.50000000e-01 9.22811785e-01] [5.00000000e-01 2.50000000e-01 4.22811785e-01] [5.00000000e-01 7.50000000e-01 7.71882150e-02] [8.26694980e-01 0.00000000e+00 2.50000000e-01] [6.73305020e-01 0.00000000e+00 7.50000000e-01] [1.73305020e-01 5.00000000e-01 2.50000000e-01] [3.26694980e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 8.26694980e-01 5.11055965e-34] [7.50000000e-01 6.73305020e-01 5.06903776e-34] [2.50000000e-01 1.73305020e-01 5.00000000e-01] [7.50000000e-01 3.26694980e-01 5.00000000e-01] [4.11939052e-34 2.50000000e-01 8.26694980e-01] [5.55198842e-34 7.50000000e-01 6.73305020e-01] [5.00000000e-01 2.50000000e-01 1.73305020e-01] [5.00000000e-01 7.50000000e-01 3.26694980e-01] [5.06233598e-01 4.03391739e-01 6.06987416e-01] [9.93766402e-01 5.96608261e-01 1.06987416e-01] [4.93766402e-01 9.03391739e-01 8.93012584e-01] [6.23359814e-03 9.66082612e-02 3.93012584e-01] [6.06987416e-01 5.06233598e-01 4.03391739e-01] [1.06987416e-01 9.93766402e-01 5.96608261e-01] [8.93012584e-01 4.93766402e-01 9.03391739e-01] [3.93012584e-01 6.23359814e-03 9.66082612e-02] [4.03391739e-01 6.06987416e-01 5.06233598e-01] [5.96608261e-01 1.06987416e-01 9.93766402e-01] [9.03391739e-01 8.93012584e-01 4.93766402e-01] [9.66082612e-02 3.93012584e-01 6.23359814e-03] [6.23359814e-03 9.03391739e-01 1.06987416e-01] [4.93766402e-01 9.66082612e-02 6.06987416e-01] [9.93766402e-01 4.03391739e-01 3.93012584e-01] [5.06233598e-01 5.96608261e-01 8.93012584e-01] [1.06987416e-01 6.23359814e-03 9.03391739e-01] [6.06987416e-01 4.93766402e-01 9.66082612e-02] [3.93012584e-01 9.93766402e-01 4.03391739e-01] [8.93012584e-01 5.06233598e-01 5.96608261e-01] [9.03391739e-01 1.06987416e-01 6.23359814e-03] [9.66082612e-02 6.06987416e-01 4.93766402e-01] [4.03391739e-01 3.93012584e-01 9.93766402e-01] [5.96608261e-01 8.93012584e-01 5.06233598e-01] [8.65584365e-01 9.81620898e-01 9.81325319e-02] [6.34415635e-01 1.83791020e-02 5.98132532e-01] [1.34415635e-01 4.81620898e-01 4.01867468e-01] [3.65584365e-01 5.18379102e-01 9.01867468e-01] [9.81325319e-02 8.65584365e-01 9.81620898e-01] [5.98132532e-01 6.34415635e-01 1.83791020e-02] [4.01867468e-01 1.34415635e-01 4.81620898e-01] [9.01867468e-01 3.65584365e-01 5.18379102e-01] [9.81620898e-01 9.81325319e-02 8.65584365e-01] [1.83791020e-02 5.98132532e-01 6.34415635e-01] [4.81620898e-01 4.01867468e-01 1.34415635e-01] [5.18379102e-01 9.01867468e-01 3.65584365e-01] [3.65584365e-01 4.81620898e-01 5.98132532e-01] [1.34415635e-01 5.18379102e-01 9.81325319e-02] [6.34415635e-01 9.81620898e-01 9.01867468e-01] [8.65584365e-01 1.83791020e-02 4.01867468e-01] [5.98132532e-01 3.65584365e-01 4.81620898e-01] [9.81325319e-02 1.34415635e-01 5.18379102e-01] [9.01867468e-01 6.34415635e-01 9.81620898e-01] [4.01867468e-01 8.65584365e-01 1.83791020e-02] [4.81620898e-01 5.98132532e-01 3.65584365e-01] [5.18379102e-01 9.81325319e-02 1.34415635e-01] [9.81620898e-01 9.01867468e-01 6.34415635e-01] [1.83791020e-02 4.01867468e-01 8.65584365e-01]] cellpar = Cell([10.128815815701396, 10.128815815701396, 10.128815815701396]) forces = [[ 1.15074016e-09 0.00000000e+00 -6.24236470e-32] [-1.15074016e-09 0.00000000e+00 3.21221683e-31] [-1.15074016e-09 2.49694588e-31 -8.32315293e-32] [ 1.15074016e-09 -4.99389176e-31 0.00000000e+00] [ 0.00000000e+00 1.15074016e-09 6.65852234e-31] [ 3.32926117e-31 -1.15074016e-09 -2.33048282e-30] [ 0.00000000e+00 -1.15074016e-09 0.00000000e+00] [-6.65852234e-31 1.15074016e-09 1.33170447e-30] [ 0.00000000e+00 8.32315293e-32 1.15074016e-09] [-9.98778352e-31 3.32926117e-31 -1.15074016e-09] [ 8.32315293e-32 0.00000000e+00 -1.15074016e-09] [-1.66463059e-31 -3.32926117e-31 1.15074016e-09] [ 2.06099438e-10 0.00000000e+00 -3.32926117e-31] [-2.06099438e-10 4.61674889e-32 0.00000000e+00] [-2.06099438e-10 4.16157647e-32 -2.33048282e-30] [ 2.06099438e-10 0.00000000e+00 -1.33170447e-30] [-1.33170447e-30 2.06099438e-10 0.00000000e+00] [-2.66340894e-30 -2.06099438e-10 0.00000000e+00] [ 3.99511341e-30 -2.06099438e-10 1.66463059e-31] [ 3.99511341e-30 2.06099438e-10 0.00000000e+00] [ 0.00000000e+00 -1.33170447e-30 2.06099438e-10] [ 0.00000000e+00 -4.99389176e-30 -2.06099438e-10] [ 1.66463059e-31 -1.33170447e-30 -2.06099438e-10] [ 0.00000000e+00 4.16157647e-30 2.06099438e-10] [ 2.43452184e-09 -8.79703070e-10 -1.03175440e-09] [-2.43452184e-09 8.79703070e-10 -1.03175440e-09] [-2.43452184e-09 -8.79703070e-10 1.03175440e-09] [ 2.43452184e-09 8.79703070e-10 1.03175440e-09] [-1.03175440e-09 2.43452184e-09 -8.79703070e-10] [-1.03175440e-09 -2.43452184e-09 8.79703070e-10] [ 1.03175440e-09 -2.43452184e-09 -8.79703070e-10] [ 1.03175440e-09 2.43452184e-09 8.79703070e-10] [-8.79703070e-10 -1.03175440e-09 2.43452184e-09] [ 8.79703070e-10 -1.03175440e-09 -2.43452184e-09] [-8.79703070e-10 1.03175440e-09 -2.43452184e-09] [ 8.79703070e-10 1.03175440e-09 2.43452184e-09] [ 2.43452184e-09 -8.79703070e-10 -1.03175440e-09] [-2.43452184e-09 8.79703070e-10 -1.03175440e-09] [-2.43452184e-09 -8.79703070e-10 1.03175440e-09] [ 2.43452184e-09 8.79703070e-10 1.03175440e-09] [-1.03175440e-09 2.43452184e-09 -8.79703070e-10] [-1.03175440e-09 -2.43452184e-09 8.79703070e-10] [ 1.03175440e-09 -2.43452184e-09 -8.79703070e-10] [ 1.03175440e-09 2.43452184e-09 8.79703070e-10] [-8.79703070e-10 -1.03175440e-09 2.43452184e-09] [ 8.79703070e-10 -1.03175440e-09 -2.43452184e-09] [-8.79703070e-10 1.03175440e-09 -2.43452184e-09] [ 8.79703070e-10 1.03175440e-09 2.43452184e-09] [-2.17109452e-09 1.15650173e-09 3.29902016e-09] [ 2.17109452e-09 -1.15650173e-09 3.29902016e-09] [ 2.17109452e-09 1.15650173e-09 -3.29902016e-09] [-2.17109452e-09 -1.15650173e-09 -3.29902016e-09] [ 3.29902016e-09 -2.17109452e-09 1.15650173e-09] [ 3.29902016e-09 2.17109452e-09 -1.15650173e-09] [-3.29902016e-09 2.17109452e-09 1.15650173e-09] [-3.29902016e-09 -2.17109452e-09 -1.15650173e-09] [ 1.15650173e-09 3.29902016e-09 -2.17109452e-09] [-1.15650173e-09 3.29902016e-09 2.17109452e-09] [ 1.15650173e-09 -3.29902016e-09 2.17109452e-09] [-1.15650173e-09 -3.29902016e-09 -2.17109452e-09] [-2.17109452e-09 1.15650173e-09 3.29902016e-09] [ 2.17109452e-09 -1.15650173e-09 3.29902016e-09] [ 2.17109452e-09 1.15650173e-09 -3.29902016e-09] [-2.17109452e-09 -1.15650173e-09 -3.29902016e-09] [ 3.29902016e-09 -2.17109452e-09 1.15650173e-09] [ 3.29902016e-09 2.17109452e-09 -1.15650173e-09] [-3.29902016e-09 2.17109452e-09 1.15650173e-09] [-3.29902016e-09 -2.17109452e-09 -1.15650173e-09] [ 1.15650173e-09 3.29902016e-09 -2.17109452e-09] [-1.15650173e-09 3.29902016e-09 2.17109452e-09] [ 1.15650173e-09 -3.29902016e-09 2.17109452e-09] [-1.15650173e-09 -3.29902016e-09 -2.17109452e-09]] stress = [-1.79671202e-11 -1.79671202e-11 -1.79671202e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -8.704798474229305 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0