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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 11:23:48 -315.690782 3.5387 BFGS: 1 11:23:48 -317.068842 0.8694 BFGS: 2 11:23:48 -317.209996 0.2624 BFGS: 3 11:23:48 -317.224925 0.1292 BFGS: 4 11:23:48 -317.230689 0.0887 BFGS: 5 11:23:48 -317.233006 0.0825 BFGS: 6 11:23:48 -317.233994 0.0846 BFGS: 7 11:23:48 -317.234650 0.0825 BFGS: 8 11:23:48 -317.235205 0.0772 BFGS: 9 11:23:48 -317.236019 0.0681 BFGS: 10 11:23:49 -317.237552 0.0746 BFGS: 11 11:23:49 -317.239994 0.0921 BFGS: 12 11:23:49 -317.242318 0.0690 BFGS: 13 11:23:49 -317.243361 0.0331 BFGS: 14 11:23:49 -317.243611 0.0332 BFGS: 15 11:23:49 -317.243729 0.0326 BFGS: 16 11:23:49 -317.243879 0.0311 BFGS: 17 11:23:49 -317.244008 0.0290 BFGS: 18 11:23:49 -317.244080 0.0270 BFGS: 19 11:23:50 -317.244121 0.0253 BFGS: 20 11:23:50 -317.244167 0.0229 BFGS: 21 11:23:50 -317.244224 0.0192 BFGS: 22 11:23:50 -317.244286 0.0147 BFGS: 23 11:23:50 -317.244357 0.0152 BFGS: 24 11:23:51 -317.244442 0.0138 BFGS: 25 11:23:51 -317.244530 0.0121 BFGS: 26 11:23:51 -317.244582 0.0070 BFGS: 27 11:23:51 -317.244594 0.0017 BFGS: 28 11:23:51 -317.244595 0.0002 BFGS: 29 11:23:51 -317.244595 0.0000 BFGS: 30 11:23:51 -317.244595 0.0000 BFGS: 31 11:23:51 -317.244595 0.0000 BFGS: 32 11:23:51 -317.244595 0.0000 BFGS: 33 11:23:52 -317.244595 0.0000 Minimization converged after 33 steps. Maximum force component: 2.281686384261211e-09 eV/Angstrom Maximum stress component: 7.652329153721163e-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 0.00000000e+00] [1.07495104e-16 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.07495104e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.99961991e-01 8.00038009e-01 2.50000000e-01] [1.99961991e-01 3.99923981e-01 2.50000000e-01] [6.00076019e-01 8.00038009e-01 2.50000000e-01] [8.00038009e-01 1.99961991e-01 7.50000000e-01] [8.00038009e-01 6.00076019e-01 7.50000000e-01] [3.99923981e-01 1.99961991e-01 7.50000000e-01] [1.42163052e-01 3.08123525e-01 5.79039072e-01] [6.91876475e-01 8.34039526e-01 5.79039072e-01] [1.65960474e-01 8.57836948e-01 5.79039072e-01] [6.91876475e-01 8.57836948e-01 9.20960928e-01] [1.65960474e-01 3.08123525e-01 9.20960928e-01] [1.42163052e-01 8.34039526e-01 9.20960928e-01] [8.57836948e-01 6.91876475e-01 4.20960928e-01] [3.08123525e-01 1.65960474e-01 4.20960928e-01] [8.34039526e-01 1.42163052e-01 4.20960928e-01] [3.08123525e-01 1.42163052e-01 7.90390724e-02] [8.34039526e-01 6.91876475e-01 7.90390724e-02] [8.57836948e-01 1.65960474e-01 7.90390724e-02] [9.41212590e-01 2.91618112e-01 5.74900772e-01] [7.08381888e-01 6.49594478e-01 5.74900772e-01] [3.50405522e-01 5.87874100e-02 5.74900772e-01] [7.08381888e-01 5.87874100e-02 9.25099228e-01] [3.50405522e-01 2.91618112e-01 9.25099228e-01] [9.41212590e-01 6.49594478e-01 9.25099228e-01] [5.87874100e-02 7.08381888e-01 4.25099228e-01] [2.91618112e-01 3.50405522e-01 4.25099228e-01] [6.49594478e-01 9.41212590e-01 4.25099228e-01] [2.91618112e-01 9.41212590e-01 7.49007715e-02] [6.49594478e-01 7.08381888e-01 7.49007715e-02] [5.87874100e-02 3.50405522e-01 7.49007715e-02]] cellpar = Cell([[8.262501165411663, -5.232644173102155e-18, 2.0381913871631295e-37], [-4.131250582705832, 7.155535908045035, 3.3601880637229383e-37], [6.032939655527547e-37, 9.958891281281967e-37, 7.560508797756369]]) 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] [-1.97599837e-09 1.14084319e-09 3.97612654e-30] [-9.98089944e-26 -2.28168638e-09 -1.98806327e-30] [ 1.97599837e-09 1.14084319e-09 9.94031636e-31] [ 1.97599837e-09 -1.14084319e-09 -3.72761863e-30] [ 9.98089944e-26 2.28168638e-09 2.48507909e-31] [-1.97599837e-09 -1.14084319e-09 -1.98806327e-30] [-5.35464210e-10 4.76113534e-10 -1.15489747e-09] [-1.44594311e-10 -7.01782376e-10 -1.15489747e-09] [ 6.80058521e-10 2.25668841e-10 -1.15489747e-09] [-6.80058521e-10 2.25668841e-10 1.15489747e-09] [ 5.35464210e-10 4.76113534e-10 1.15489747e-09] [ 1.44594311e-10 -7.01782376e-10 1.15489747e-09] [ 5.35464210e-10 -4.76113534e-10 1.15489747e-09] [ 1.44594311e-10 7.01782376e-10 1.15489747e-09] [-6.80058521e-10 -2.25668841e-10 1.15489747e-09] [ 6.80058521e-10 -2.25668841e-10 -1.15489747e-09] [-5.35464210e-10 -4.76113534e-10 -1.15489747e-09] [-1.44594311e-10 7.01782376e-10 -1.15489747e-09] [-7.16144587e-10 1.59396373e-09 -1.07175669e-09] [-1.02234079e-09 -1.41718127e-09 -1.07175669e-09] [ 1.73848537e-09 -1.76782459e-10 -1.07175669e-09] [-1.73848537e-09 -1.76782459e-10 1.07175669e-09] [ 7.16144587e-10 1.59396373e-09 1.07175669e-09] [ 1.02234079e-09 -1.41718127e-09 1.07175669e-09] [ 7.16144587e-10 -1.59396373e-09 1.07175669e-09] [ 1.02234079e-09 1.41718127e-09 1.07175669e-09] [-1.73848537e-09 1.76782459e-10 1.07175669e-09] [ 1.73848537e-09 1.76782459e-10 -1.07175669e-09] [-7.16144587e-10 -1.59396373e-09 -1.07175669e-09] [-1.02234079e-09 1.41718127e-09 -1.07175669e-09]] stress = [ 7.65232915e-11 7.65232915e-11 6.63644255e-11 3.66603137e-49 -2.71755336e-48 -2.56849985e-27] energy per atom = -8.812349872032643 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0