element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_163_ghi_i Parameter names: ['a', 'c/a', '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: ['8.293', '0.90952611', '0.8005223', '0.83505567', '0.14328518', '0.5881771', '0.64929852', '0.93929332', '0.57255935'] 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 = [[0.5 0. 0. ] [0.1994777 0.8005223 0.25 ] [0.14328518 0.30822951 0.5881771 ] [0.93929332 0.2899948 0.57255935]] spacegroup = 163 cell = [[8.293, 0, 0], [-4.1465, 7.1819486735843, 0], [0, 0, 7.5427]] ========================================= Step Time Energy fmax BFGS: 0 00:13:56 -50.290919 1.4605 BFGS: 1 00:13:56 -50.675452 1.1848 BFGS: 2 00:13:56 -51.263452 0.5160 BFGS: 3 00:13:56 -51.388944 0.1797 BFGS: 4 00:13:56 -51.397980 0.1510 BFGS: 5 00:13:56 -51.408592 0.1429 BFGS: 6 00:13:56 -51.410439 0.1412 BFGS: 7 00:13:56 -51.421438 0.1328 BFGS: 8 00:13:56 -51.427160 0.1311 BFGS: 9 00:13:56 -51.433120 0.1313 BFGS: 10 00:13:56 -51.437936 0.1305 BFGS: 11 00:13:56 -51.444782 0.1251 BFGS: 12 00:13:56 -51.452908 0.1130 BFGS: 13 00:13:56 -51.461477 0.1061 BFGS: 14 00:13:56 -51.470615 0.1267 BFGS: 15 00:13:56 -51.480454 0.1444 BFGS: 16 00:13:56 -51.490464 0.1506 BFGS: 17 00:13:56 -51.499877 0.1447 BFGS: 18 00:13:56 -51.508191 0.1282 BFGS: 19 00:13:56 -51.515162 0.1024 BFGS: 20 00:13:56 -51.520839 0.0821 BFGS: 21 00:13:56 -51.525666 0.1068 BFGS: 22 00:13:56 -51.530012 0.1150 BFGS: 23 00:13:56 -51.534995 0.0998 BFGS: 24 00:13:56 -51.539020 0.0589 BFGS: 25 00:13:56 -51.540548 0.0439 BFGS: 26 00:13:56 -51.540839 0.0452 BFGS: 27 00:13:56 -51.540956 0.0453 BFGS: 28 00:13:56 -51.541104 0.0448 BFGS: 29 00:13:56 -51.541353 0.0438 BFGS: 30 00:13:56 -51.541761 0.0420 BFGS: 31 00:13:56 -51.542275 0.0401 BFGS: 32 00:13:56 -51.542721 0.0389 BFGS: 33 00:13:57 -51.543057 0.0385 BFGS: 34 00:13:57 -51.543457 0.0380 BFGS: 35 00:13:57 -51.544223 0.0361 BFGS: 36 00:13:57 -51.545640 0.0373 BFGS: 37 00:13:57 -51.546972 0.0330 BFGS: 38 00:13:57 -51.548109 0.0265 BFGS: 39 00:13:57 -51.548985 0.0250 BFGS: 40 00:13:57 -51.549520 0.0271 BFGS: 41 00:13:57 -51.549733 0.0263 BFGS: 42 00:13:57 -51.550068 0.0234 BFGS: 43 00:13:57 -51.550791 0.0225 BFGS: 44 00:13:57 -51.551804 0.0215 BFGS: 45 00:13:57 -51.552706 0.0128 BFGS: 46 00:13:57 -51.553010 0.0034 BFGS: 47 00:13:57 -51.553043 0.0010 BFGS: 48 00:13:57 -51.553044 0.0002 BFGS: 49 00:13:57 -51.553044 0.0000 BFGS: 50 00:13:57 -51.553044 0.0000 BFGS: 51 00:13:57 -51.553044 0.0000 BFGS: 52 00:13:57 -51.553044 0.0000 BFGS: 53 00:13:57 -51.553044 0.0000 BFGS: 54 00:13:57 -51.553044 0.0000 BFGS: 55 00:13:57 -51.553044 0.0000 Minimization converged after 55 steps. Maximum force component: 3.3005505492145956e-09 eV/Angstrom Maximum stress component: 2.0899682766563545e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 6.45664352e-53] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 6.45664352e-53] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.97918271e-01 8.02081729e-01 2.50000000e-01] [1.97918271e-01 3.95836543e-01 2.50000000e-01] [6.04163457e-01 8.02081729e-01 2.50000000e-01] [8.02081729e-01 1.97918271e-01 7.50000000e-01] [8.02081729e-01 6.04163457e-01 7.50000000e-01] [3.95836543e-01 1.97918271e-01 7.50000000e-01] [1.41331174e-01 3.10245049e-01 5.70851537e-01] [6.89754951e-01 8.31086125e-01 5.70851537e-01] [1.68913875e-01 8.58668826e-01 5.70851537e-01] [6.89754951e-01 8.58668826e-01 9.29148463e-01] [1.68913875e-01 3.10245049e-01 9.29148463e-01] [1.41331174e-01 8.31086125e-01 9.29148463e-01] [8.58668826e-01 6.89754951e-01 4.29148463e-01] [3.10245049e-01 1.68913875e-01 4.29148463e-01] [8.31086125e-01 1.41331174e-01 4.29148463e-01] [3.10245049e-01 1.41331174e-01 7.08515368e-02] [8.31086125e-01 6.89754951e-01 7.08515368e-02] [8.58668826e-01 1.68913875e-01 7.08515368e-02] [9.48340130e-01 2.94428152e-01 5.65378223e-01] [7.05571848e-01 6.53911978e-01 5.65378223e-01] [3.46088022e-01 5.16598699e-02 5.65378223e-01] [7.05571848e-01 5.16598699e-02 9.34621777e-01] [3.46088022e-01 2.94428152e-01 9.34621777e-01] [9.48340130e-01 6.53911978e-01 9.34621777e-01] [5.16598699e-02 7.05571848e-01 4.34621777e-01] [2.94428152e-01 3.46088022e-01 4.34621777e-01] [6.53911978e-01 9.48340130e-01 4.34621777e-01] [2.94428152e-01 9.48340130e-01 6.53782228e-02] [6.53911978e-01 7.05571848e-01 6.53782228e-02] [5.16598699e-02 3.46088022e-01 6.53782228e-02]] cellpar = Cell([[8.443613844323824, 1.2298198938126014e-17, -1.5675689769810373e-36], [-4.221806922161912, 7.312384088930416, 2.0115634799558195e-37], [-2.0247163801921117e-36, 4.0931132990758e-36, 7.761670308313871]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.00339122e-10 -2.31135900e-10 2.55119928e-31] [-2.46086361e-26 4.62271800e-10 -3.68323868e-47] [-4.00339122e-10 -2.31135900e-10 -1.27559964e-31] [-4.00339122e-10 2.31135900e-10 5.10239855e-31] [ 7.63074244e-26 -4.62271800e-10 -5.10239855e-31] [ 4.00339122e-10 2.31135900e-10 2.55119928e-31] [ 3.30055055e-09 -8.50356142e-10 -5.10669648e-10] [-9.13845253e-10 3.28353869e-09 -5.10669648e-10] [-2.38670530e-09 -2.43318255e-09 -5.10669648e-10] [ 2.38670530e-09 -2.43318255e-09 5.10669648e-10] [-3.30055055e-09 -8.50356142e-10 5.10669648e-10] [ 9.13845253e-10 3.28353869e-09 5.10669648e-10] [-3.30055055e-09 8.50356142e-10 5.10669648e-10] [ 9.13845253e-10 -3.28353869e-09 5.10669648e-10] [ 2.38670530e-09 2.43318255e-09 5.10669648e-10] [-2.38670530e-09 2.43318255e-09 -5.10669648e-10] [ 3.30055055e-09 8.50356142e-10 -5.10669648e-10] [-9.13845253e-10 -3.28353869e-09 -5.10669648e-10] [-2.38251647e-09 -1.81022236e-10 -2.95960951e-11] [ 1.34802809e-09 -1.97280867e-09 -2.95960951e-11] [ 1.03448838e-09 2.15383091e-09 -2.95960951e-11] [-1.03448838e-09 2.15383091e-09 2.95960951e-11] [ 2.38251647e-09 -1.81022236e-10 2.95960951e-11] [-1.34802809e-09 -1.97280867e-09 2.95960951e-11] [ 2.38251647e-09 1.81022236e-10 2.95960951e-11] [-1.34802809e-09 1.97280867e-09 2.95960951e-11] [-1.03448838e-09 -2.15383091e-09 2.95960951e-11] [ 1.03448838e-09 -2.15383091e-09 -2.95960951e-11] [-2.38251647e-09 1.81022236e-10 -2.95960951e-11] [ 1.34802809e-09 1.97280867e-09 -2.95960951e-11]] stress = [-1.65172852e-11 -1.65172852e-11 2.08996828e-11 3.47477154e-33 2.00616028e-33 5.26305957e-27] energy per atom = -1.4320290030442961 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0