element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_98_2cef_g Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8086', '3.9063285', '0.55799706', '0.81446766', '0.22553953', '0.73478507', '0.25137136', '0.87305647', '0.56156261'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.55799706] [0. 0. 0.81446766] [0.77446047 0.22553953 0. ] [0.73478507 0.25 0.125 ] [0.75137136 0.37305647 0.06156261]] spacegroup = 98 cell = [[5.8086, 0, 0], [0, 5.8086, 0], [0, 0, 22.6903]] ========================================= Step Time Energy fmax BFGS: 0 13:58:50 -350.254945 1.717373 BFGS: 1 13:58:51 -350.643720 0.821934 BFGS: 2 13:58:51 -350.761844 0.357747 BFGS: 3 13:58:51 -350.810481 0.339137 BFGS: 4 13:58:51 -350.907583 0.367226 BFGS: 5 13:58:51 -350.933790 0.333686 BFGS: 6 13:58:51 -350.947470 0.293810 BFGS: 7 13:58:51 -350.961877 0.248958 BFGS: 8 13:58:51 -350.979323 0.224851 BFGS: 9 13:58:51 -350.992800 0.189996 BFGS: 10 13:58:51 -351.000679 0.167690 BFGS: 11 13:58:51 -351.006847 0.165539 BFGS: 12 13:58:51 -351.016717 0.149561 BFGS: 13 13:58:51 -351.031046 0.191451 BFGS: 14 13:58:51 -351.043680 0.165533 BFGS: 15 13:58:51 -351.053060 0.072715 BFGS: 16 13:58:51 -351.054844 0.057588 BFGS: 17 13:58:51 -351.055208 0.057847 BFGS: 18 13:58:51 -351.055346 0.055283 BFGS: 19 13:58:51 -351.055606 0.050750 BFGS: 20 13:58:51 -351.056075 0.044769 BFGS: 21 13:58:51 -351.057088 0.047367 BFGS: 22 13:58:51 -351.058953 0.064809 BFGS: 23 13:58:51 -351.061640 0.073184 BFGS: 24 13:58:51 -351.063954 0.053661 BFGS: 25 13:58:51 -351.064937 0.021807 BFGS: 26 13:58:51 -351.065143 0.013574 BFGS: 27 13:58:51 -351.065181 0.007056 BFGS: 28 13:58:51 -351.065190 0.001851 BFGS: 29 13:58:51 -351.065192 0.000259 BFGS: 30 13:58:51 -351.065192 0.000047 BFGS: 31 13:58:51 -351.065192 0.000011 BFGS: 32 13:58:52 -351.065192 0.000002 BFGS: 33 13:58:52 -351.065192 0.000000 BFGS: 34 13:58:52 -351.065192 0.000000 BFGS: 35 13:58:52 -351.065192 0.000000 Minimization converged after 35 steps. Maximum force component: 5.873222957020891e-09 eV/Angstrom Maximum stress component: 1.837059974486514e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.78738184e-33 1.30193823e-32 5.61382210e-01] [5.00000000e-01 5.00000000e-01 6.13822096e-02] [1.78867080e-32 5.00000000e-01 8.11382210e-01] [5.00000000e-01 1.48605071e-32 3.11382210e-01] [5.00000000e-01 0.00000000e+00 1.88617790e-01] [3.79540445e-32 5.00000000e-01 6.88617790e-01] [5.00000000e-01 5.00000000e-01 9.38617790e-01] [0.00000000e+00 1.05207130e-32 4.38617790e-01] [3.73626719e-33 2.36716042e-32 8.12520892e-01] [5.00000000e-01 5.00000000e-01 3.12520892e-01] [1.05288255e-32 5.00000000e-01 6.25208923e-02] [5.00000000e-01 2.49866933e-32 5.62520892e-01] [5.00000000e-01 1.31508912e-32 9.37479108e-01] [0.00000000e+00 5.00000000e-01 4.37479108e-01] [5.00000000e-01 5.00000000e-01 6.87479108e-01] [8.43193500e-33 0.00000000e+00 1.87479108e-01] [7.60593406e-01 2.39406594e-01 1.00000000e+00] [7.39406594e-01 2.60593406e-01 5.00000000e-01] [7.60593406e-01 2.60593406e-01 2.50000000e-01] [7.39406594e-01 2.39406594e-01 7.50000000e-01] [2.60593406e-01 7.39406594e-01 5.00000000e-01] [2.39406594e-01 7.60593406e-01 1.00000000e+00] [2.60593406e-01 7.60593406e-01 7.50000000e-01] [2.39406594e-01 7.39406594e-01 2.50000000e-01] [7.48580980e-01 2.50000000e-01 1.25000000e-01] [7.51419020e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 2.48580980e-01 3.75000000e-01] [7.50000000e-01 2.51419020e-01 8.75000000e-01] [2.48580980e-01 7.50000000e-01 6.25000000e-01] [2.51419020e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 7.48580980e-01 8.75000000e-01] [2.50000000e-01 7.51419020e-01 3.75000000e-01] [7.52777835e-01 3.73703945e-01 6.20688367e-02] [7.47222165e-01 1.26296055e-01 5.62068837e-01] [6.26296055e-01 2.52777835e-01 3.12068837e-01] [8.73703945e-01 2.47222165e-01 8.12068837e-01] [7.47222165e-01 3.73703945e-01 6.87931163e-01] [7.52777835e-01 1.26296055e-01 1.87931163e-01] [8.73703945e-01 2.52777835e-01 4.37931163e-01] [6.26296055e-01 2.47222165e-01 9.37931163e-01] [2.52777835e-01 8.73703945e-01 5.62068837e-01] [2.47222165e-01 6.26296055e-01 6.20688367e-02] [1.26296055e-01 7.52777835e-01 8.12068837e-01] [3.73703945e-01 7.47222165e-01 3.12068837e-01] [2.47222165e-01 8.73703945e-01 1.87931163e-01] [2.52777835e-01 6.26296055e-01 6.87931163e-01] [3.73703945e-01 7.52777835e-01 9.37931163e-01] [1.26296055e-01 7.47222165e-01 4.37931163e-01]] cellpar = Cell([[5.857945033222615, -1.7524707363919878e-36, -2.822350112175363e-40], [1.553877409593261e-36, 5.857945033222615, 2.6378060942435138e-18], [-2.2842516524482875e-38, 1.0333587045817684e-17, 22.78021963089159]]) forces = [[ 2.88818989e-31 1.64490093e-28 3.63570700e-10] [-1.80511868e-32 1.65031628e-28 3.63570700e-10] [ 4.33228483e-31 1.65139935e-28 3.63570700e-10] [-2.88818989e-31 1.64869168e-28 3.63570700e-10] [ 1.44409494e-31 -1.64634502e-28 -3.63570700e-10] [ 3.64564954e-49 -1.64923321e-28 -3.63570700e-10] [ 3.61023736e-31 -1.64923321e-28 -3.63570700e-10] [ 3.64564954e-49 -1.64634502e-28 -3.63570700e-10] [ 1.80511868e-32 1.91091162e-27 4.21161762e-09] [ 7.22047472e-32 1.90990075e-27 4.21161762e-09] [-4.33228483e-31 1.91055059e-27 4.21161762e-09] [-2.88818989e-31 1.91047839e-27 4.21161762e-09] [ 4.22313510e-48 -1.91120044e-27 -4.21161762e-09] [ 7.22047472e-32 -1.91105603e-27 -4.21161762e-09] [ 4.22313510e-48 -1.91047839e-27 -4.21161762e-09] [-3.61023736e-31 -1.91040618e-27 -4.21161762e-09] [-7.64061730e-10 7.64061730e-10 3.39560927e-28] [ 7.64061730e-10 -7.64061730e-10 -3.41807230e-28] [-7.64061730e-10 -7.64061730e-10 -3.46299836e-28] [ 7.64061730e-10 7.64061730e-10 3.42368806e-28] [-7.64061730e-10 7.64061730e-10 3.38437776e-28] [ 7.64061730e-10 -7.64061730e-10 -3.48546139e-28] [-7.64061730e-10 -7.64061730e-10 -3.48265352e-28] [ 7.64061730e-10 7.64061730e-10 3.41807230e-28] [ 5.87322296e-09 -1.15527596e-30 2.24630308e-30] [-5.87322296e-09 2.31055191e-30 1.32340215e-48] [ 5.77637978e-31 5.87322296e-09 2.64524725e-27] [-1.15527596e-30 -5.87322296e-09 -2.64580883e-27] [ 5.87322296e-09 -1.29968545e-30 -5.61575771e-31] [-5.87322296e-09 3.46582787e-30 1.84361768e-48] [-5.77637978e-31 5.87322296e-09 2.64693198e-27] [-1.15527596e-30 -5.87322296e-09 -2.64468567e-27] [-5.65754225e-09 7.31363616e-10 9.71419028e-10] [ 5.65754225e-09 -7.31363616e-10 9.71419028e-10] [-7.31363616e-10 -5.65754225e-09 9.71419028e-10] [ 7.31363616e-10 5.65754225e-09 9.71419028e-10] [ 5.65754225e-09 7.31363616e-10 -9.71419028e-10] [-5.65754225e-09 -7.31363616e-10 -9.71419028e-10] [ 7.31363616e-10 -5.65754225e-09 -9.71419028e-10] [-7.31363616e-10 5.65754225e-09 -9.71419028e-10] [-5.65754225e-09 7.31363616e-10 9.71419028e-10] [ 5.65754225e-09 -7.31363616e-10 9.71419028e-10] [-7.31363616e-10 -5.65754225e-09 9.71419028e-10] [ 7.31363616e-10 5.65754225e-09 9.71419028e-10] [ 5.65754225e-09 7.31363616e-10 -9.71419028e-10] [-5.65754225e-09 -7.31363616e-10 -9.71419028e-10] [ 7.31363616e-10 -5.65754225e-09 -9.71419028e-10] [-7.31363616e-10 5.65754225e-09 -9.71419028e-10]] stress = [ 1.20410362e-10 1.20410362e-10 1.83705997e-10 -2.06626071e-26 -2.66496203e-48 6.65357664e-63] energy per atom = -7.313858158226563 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0