element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI36_217_g_d Parameter names: ['a', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9828', '0.14770987', '0.51621582'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.14770987 0.14770987 0.51621582] [0.25 0.5 0. ]] spacegroup = 217 cell = [[8.9828, 0, 0], [0, 8.9828, 0], [0, 0, 8.9828]] ========================================= Step Time Energy fmax BFGS: 0 17:21:01 -273.359261 0.706805 BFGS: 1 17:21:02 -273.509467 0.488547 BFGS: 2 17:21:02 -273.645170 0.120666 BFGS: 3 17:21:02 -273.646501 0.126903 BFGS: 4 17:21:02 -273.650302 0.133062 BFGS: 5 17:21:03 -273.659862 0.131845 BFGS: 6 17:21:03 -273.677138 0.168594 BFGS: 7 17:21:03 -273.695102 0.205601 BFGS: 8 17:21:03 -273.714465 0.227048 BFGS: 9 17:21:04 -273.735002 0.239559 BFGS: 10 17:21:04 -273.756425 0.246645 BFGS: 11 17:21:04 -273.778505 0.250206 BFGS: 12 17:21:04 -273.801073 0.251102 BFGS: 13 17:21:05 -273.824002 0.249444 BFGS: 14 17:21:05 -273.847171 0.244793 BFGS: 15 17:21:05 -273.870430 0.236289 BFGS: 16 17:21:06 -273.893550 0.222720 BFGS: 17 17:21:06 -273.916168 0.202101 BFGS: 18 17:21:06 -273.937584 0.172910 BFGS: 19 17:21:07 -273.956345 0.135086 BFGS: 20 17:21:07 -273.971029 0.106804 BFGS: 21 17:21:07 -273.977117 0.103009 BFGS: 22 17:21:07 -273.978518 0.099424 BFGS: 23 17:21:07 -273.985304 0.055488 BFGS: 24 17:21:08 -273.987956 0.033996 BFGS: 25 17:21:08 -273.988605 0.007488 BFGS: 26 17:21:08 -273.988639 0.000483 BFGS: 27 17:21:09 -273.988640 0.000011 BFGS: 28 17:21:09 -273.988640 0.000001 BFGS: 29 17:21:09 -273.988640 0.000000 Minimization converged after 29 steps. Maximum force component: 3.359520286671619e-09 eV/Angstrom Maximum stress component: 3.1320535815538667e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.42917811e-01 1.42917811e-01 5.39979213e-01] [8.57082189e-01 8.57082189e-01 5.39979213e-01] [8.57082189e-01 1.42917811e-01 4.60020787e-01] [1.42917811e-01 8.57082189e-01 4.60020787e-01] [5.39979213e-01 1.42917811e-01 1.42917811e-01] [5.39979213e-01 8.57082189e-01 8.57082189e-01] [4.60020787e-01 8.57082189e-01 1.42917811e-01] [4.60020787e-01 1.42917811e-01 8.57082189e-01] [1.42917811e-01 5.39979213e-01 1.42917811e-01] [8.57082189e-01 5.39979213e-01 8.57082189e-01] [1.42917811e-01 4.60020787e-01 8.57082189e-01] [8.57082189e-01 4.60020787e-01 1.42917811e-01] [6.42917811e-01 6.42917811e-01 3.99792132e-02] [3.57082189e-01 3.57082189e-01 3.99792132e-02] [3.57082189e-01 6.42917811e-01 9.60020787e-01] [6.42917811e-01 3.57082189e-01 9.60020787e-01] [3.99792132e-02 6.42917811e-01 6.42917811e-01] [3.99792132e-02 3.57082189e-01 3.57082189e-01] [9.60020787e-01 3.57082189e-01 6.42917811e-01] [9.60020787e-01 6.42917811e-01 3.57082189e-01] [6.42917811e-01 3.99792132e-02 6.42917811e-01] [3.57082189e-01 3.99792132e-02 3.57082189e-01] [6.42917811e-01 9.60020787e-01 3.57082189e-01] [3.57082189e-01 9.60020787e-01 6.42917811e-01] [2.50000000e-01 5.00000000e-01 2.96626359e-16] [7.50000000e-01 5.00000000e-01 2.96626359e-16] [0.00000000e+00 2.50000000e-01 5.00000000e-01] [1.54101012e-33 7.50000000e-01 5.00000000e-01] [5.00000000e-01 4.37650437e-35 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.96626359e-16] [5.00000000e-01 7.50000000e-01 2.96626359e-16] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 1.66307166e-33 5.00000000e-01] [1.28394088e-33 5.00000000e-01 2.50000000e-01] [1.54020828e-33 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[8.801224817240072, -4.690900876788462e-32, 1.6962926668913158e-32], [-1.072068274329252e-32, 8.80122481724007, 1.193080320982099e-17], [-8.179747357418694e-33, 1.1930803209821012e-17, 8.801224817240072]]) forces = [[ 9.20696567e-10 9.20696567e-10 -3.35952029e-09] [-9.20696567e-10 -9.20696567e-10 -3.35952029e-09] [-9.20696567e-10 9.20696567e-10 3.35952029e-09] [ 9.20696567e-10 -9.20696567e-10 3.35952029e-09] [-3.35952029e-09 9.20696567e-10 9.20696567e-10] [-3.35952029e-09 -9.20696567e-10 -9.20696567e-10] [ 3.35952029e-09 -9.20696567e-10 9.20696567e-10] [ 3.35952029e-09 9.20696567e-10 -9.20696567e-10] [ 9.20696567e-10 -3.35952029e-09 9.20696567e-10] [-9.20696567e-10 -3.35952029e-09 -9.20696567e-10] [ 9.20696567e-10 3.35952029e-09 -9.20696567e-10] [-9.20696567e-10 3.35952029e-09 9.20696567e-10] [ 9.20696567e-10 9.20696567e-10 -3.35952029e-09] [-9.20696567e-10 -9.20696567e-10 -3.35952029e-09] [-9.20696567e-10 9.20696567e-10 3.35952029e-09] [ 9.20696567e-10 -9.20696567e-10 3.35952029e-09] [-3.35952029e-09 9.20696567e-10 9.20696567e-10] [-3.35952029e-09 -9.20696567e-10 -9.20696567e-10] [ 3.35952029e-09 -9.20696567e-10 9.20696567e-10] [ 3.35952029e-09 9.20696567e-10 -9.20696567e-10] [ 9.20696567e-10 -3.35952029e-09 9.20696567e-10] [-9.20696567e-10 -3.35952029e-09 -9.20696567e-10] [ 9.20696567e-10 3.35952029e-09 -9.20696567e-10] [-9.20696567e-10 3.35952029e-09 9.20696567e-10] [-4.33933886e-31 -2.89289257e-31 -4.33933886e-31] [ 7.59384301e-31 -5.78578515e-31 1.44644629e-31] [-1.44644629e-31 2.89289257e-31 -2.89289257e-31] [ 1.44644629e-31 7.23223143e-31 9.80390023e-49] [ 2.16966943e-31 -7.23223143e-32 2.89289257e-31] [-3.61611572e-31 1.44644629e-31 3.61611572e-31] [ 2.16966943e-31 7.23223143e-31 -2.89289257e-31] [-1.80805786e-31 -7.23223143e-31 -4.33933886e-31] [ 1.44644629e-31 -4.88175622e-31 2.89289257e-31] [-6.68981408e-31 -4.33933886e-31 -2.89289257e-31] [-3.61611572e-31 2.89289257e-31 -1.15715703e-30] [-4.33933886e-31 -2.89289257e-31 1.01251240e-30]] stress = [ 3.13205358e-10 3.13205358e-10 3.13205358e-10 -1.85574298e-26 -4.24329243e-34 4.53247333e-50] energy per atom = -7.610795544110208 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0