element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_167_de_e Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.392715', '0.28991137', '0.98999777', '0.68260002'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.26000223 0. 0.25 ] [0.56739998 0. 0.25 ]] spacegroup = 167 cell = [[16.3927, 0, 0], [-8.19635, 14.196494636617, 0], [0, 0, 4.7524]] ========================================= Step Time Energy fmax BFGS: 0 09:23:18 -444.121894 0.266191 BFGS: 1 09:23:18 -444.134994 0.257538 BFGS: 2 09:23:18 -444.140915 0.247961 BFGS: 3 09:23:19 -444.145737 0.238278 BFGS: 4 09:23:19 -444.163710 0.221092 BFGS: 5 09:23:19 -444.182167 0.264035 BFGS: 6 09:23:19 -444.200271 0.244754 BFGS: 7 09:23:19 -444.215953 0.182819 BFGS: 8 09:23:19 -444.226249 0.082584 BFGS: 9 09:23:19 -444.228321 0.043991 BFGS: 10 09:23:20 -444.228609 0.041825 BFGS: 11 09:23:20 -444.228797 0.038876 BFGS: 12 09:23:20 -444.228867 0.038722 BFGS: 13 09:23:20 -444.228990 0.039557 BFGS: 14 09:23:20 -444.229142 0.040139 BFGS: 15 09:23:20 -444.229463 0.038625 BFGS: 16 09:23:20 -444.229954 0.031164 BFGS: 17 09:23:21 -444.230472 0.024043 BFGS: 18 09:23:21 -444.230711 0.009812 BFGS: 19 09:23:21 -444.230750 0.001385 BFGS: 20 09:23:21 -444.230752 0.000132 BFGS: 21 09:23:21 -444.230752 0.000026 BFGS: 22 09:23:22 -444.230752 0.000004 BFGS: 23 09:23:22 -444.230752 0.000001 BFGS: 24 09:23:22 -444.230752 0.000000 BFGS: 25 09:23:22 -444.230752 0.000000 Minimization converged after 25 steps. Maximum force component: 1.7213110089138745e-09 eV/Angstrom Maximum stress component: 1.514598321544693e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 2.58590941e-33] [0.00000000e+00 5.00000000e-01 1.40167876e-16] [5.00000000e-01 5.00000000e-01 1.40167876e-16] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.60477203e-01 1.00000000e+00 2.50000000e-01] [1.07732593e-16 2.60477203e-01 2.50000000e-01] [7.39522797e-01 7.39522797e-01 2.50000000e-01] [9.27143869e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.93810536e-01 5.83333333e-01] [4.06189464e-01 7.28561307e-02 5.83333333e-01] [5.93810536e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.27143869e-01 9.16666667e-01] [7.28561307e-02 4.06189464e-01 9.16666667e-01] [7.39522797e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 7.39522797e-01 7.50000000e-01] [2.60477203e-01 2.60477203e-01 7.50000000e-01] [4.06189464e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.28561307e-02 8.33333333e-02] [9.27143869e-01 5.93810536e-01 8.33333333e-02] [7.28561307e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.06189464e-01 4.16666667e-01] [5.93810536e-01 9.27143869e-01 4.16666667e-01] [5.67640587e-01 1.00000000e+00 2.50000000e-01] [1.61598890e-16 5.67640587e-01 2.50000000e-01] [4.32359413e-01 4.32359413e-01 2.50000000e-01] [2.34307254e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.00973920e-01 5.83333333e-01] [9.90260796e-02 7.65692746e-01 5.83333333e-01] [9.00973920e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.34307254e-01 9.16666667e-01] [7.65692746e-01 9.90260796e-02 9.16666667e-01] [4.32359413e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 4.32359413e-01 7.50000000e-01] [5.67640587e-01 5.67640587e-01 7.50000000e-01] [9.90260796e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.65692746e-01 8.33333333e-02] [2.34307254e-01 9.00973920e-01 8.33333333e-02] [7.65692746e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.90260796e-02 4.16666667e-01] [9.00973920e-01 2.34307254e-01 4.16666667e-01]] cellpar = Cell([[16.488574007788266, -3.2519335755648135e-17, 3.6033045196972624e-17], [-8.24428700389413, 14.27952396292442, -7.409861441380778e-17], [-1.7762819047636052e-15, 3.2556224116014647e-15, 4.766582922325488]]) forces = [[ 1.63718989e-31 3.12904394e-31 6.26695153e-31] [-3.27437978e-31 6.06252264e-31 -1.04449192e-31] [ 3.16147014e-31 5.47582690e-31 6.52807451e-31] [-3.61310873e-31 6.25808789e-31 -6.26695153e-31] [ 5.41966309e-31 1.56452197e-31 3.13347577e-31] [-1.08393262e-30 1.56452197e-30 1.04449192e-30] [ 1.08393262e-30 -6.25808789e-31 -1.67118708e-30] [ 2.37110260e-31 -7.62704461e-31 -1.04449192e-30] [ 3.41781984e-46 1.25161758e-30 -4.91566330e-48] [-9.03277182e-32 -8.55899600e-46 -1.25339031e-30] [-9.03277182e-32 1.56452197e-31 -6.26695153e-31] [-1.26458805e-30 -3.12904394e-31 4.17796769e-31] [ 1.80655436e-31 3.12904394e-31 8.35593538e-31] [-3.61310873e-31 6.25808789e-31 -3.24741667e-48] [ 3.61310873e-31 6.25808789e-31 8.35593538e-31] [-3.61310873e-31 6.25808789e-31 -8.35593538e-31] [ 6.32294027e-31 1.56452197e-31 4.17796769e-31] [-1.26458805e-30 1.56452197e-30 8.35593538e-31] [ 1.72131101e-09 -3.39482909e-27 3.76163987e-27] [-8.60655504e-10 1.49069906e-09 -7.73441891e-27] [-8.60655504e-10 -1.49069906e-09 3.97434578e-27] [ 1.72131101e-09 -3.39482909e-27 3.76153542e-27] [-8.60655504e-10 1.49069906e-09 -7.73628594e-27] [-8.60655504e-10 -1.49069906e-09 3.97559917e-27] [ 1.72131101e-09 -3.39482909e-27 3.76163987e-27] [-8.60655504e-10 1.49069906e-09 -7.73400111e-27] [-8.60655504e-10 -1.49069906e-09 3.97445022e-27] [-1.72131101e-09 3.39482909e-27 -3.76196301e-27] [ 8.60655504e-10 -1.49069906e-09 7.73525450e-27] [ 8.60655504e-10 1.49069906e-09 -3.97267459e-27] [-1.72131101e-09 3.39232585e-27 -3.76325883e-27] [ 8.60655504e-10 -1.49069906e-09 7.73723904e-27] [ 8.60655504e-10 1.49069906e-09 -3.97356241e-27] [-1.72131101e-09 3.39482909e-27 -3.76184877e-27] [ 8.60655504e-10 -1.49069906e-09 7.73525450e-27] [ 8.60655504e-10 1.49069906e-09 -3.97424133e-27] [-1.60195460e-09 3.16005606e-27 -3.50064955e-27] [ 8.00977301e-10 -1.38733338e-09 7.19741203e-27] [ 8.00977301e-10 1.38733338e-09 -3.69775474e-27] [-1.60195460e-09 3.15943025e-27 -3.50075400e-27] [ 8.00977301e-10 -1.38733338e-09 7.19803872e-27] [ 8.00977301e-10 1.38733338e-09 -3.69932148e-27] [-1.60195460e-09 3.15880444e-27 -3.50085845e-27] [ 8.00977301e-10 -1.38733338e-09 7.19720313e-27] [ 8.00977301e-10 1.38733338e-09 -3.69785919e-27] [ 1.60195460e-09 -3.16005606e-27 3.50070178e-27] [-8.00977301e-10 1.38733338e-09 -7.19874375e-27] [-8.00977301e-10 -1.38733338e-09 3.69759807e-27] [ 1.60195460e-09 -3.15817864e-27 3.50080623e-27] [-8.00977301e-10 1.38733338e-09 -7.19720313e-27] [-8.00977301e-10 -1.38733338e-09 3.69822476e-27] [ 1.60195460e-09 -3.16005606e-27 3.49976174e-27] [-8.00977301e-10 1.38733338e-09 -7.19887431e-27] [-8.00977301e-10 -1.38733338e-09 3.69772863e-27]] stress = [ 2.85555361e-12 2.85555361e-12 1.51459832e-11 -1.58597918e-27 1.13665996e-27 -1.12422645e-27] energy per atom = -8.226495405270104 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0