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 15:40:32 -444.121894 0.266191 BFGS: 1 15:40:33 -444.134994 0.257538 BFGS: 2 15:40:33 -444.140915 0.247961 BFGS: 3 15:40:34 -444.145737 0.238278 BFGS: 4 15:40:34 -444.163710 0.221092 BFGS: 5 15:40:35 -444.182167 0.264035 BFGS: 6 15:40:35 -444.200271 0.244754 BFGS: 7 15:40:36 -444.215953 0.182819 BFGS: 8 15:40:36 -444.226249 0.082584 BFGS: 9 15:40:37 -444.228321 0.043991 BFGS: 10 15:40:37 -444.228609 0.041825 BFGS: 11 15:40:38 -444.228797 0.038876 BFGS: 12 15:40:38 -444.228867 0.038722 BFGS: 13 15:40:38 -444.228990 0.039557 BFGS: 14 15:40:39 -444.229142 0.040139 BFGS: 15 15:40:39 -444.229463 0.038625 BFGS: 16 15:40:40 -444.229954 0.031164 BFGS: 17 15:40:40 -444.230472 0.024043 BFGS: 18 15:40:41 -444.230711 0.009812 BFGS: 19 15:40:41 -444.230750 0.001385 BFGS: 20 15:40:42 -444.230752 0.000132 BFGS: 21 15:40:43 -444.230752 0.000026 BFGS: 22 15:40:44 -444.230752 0.000004 BFGS: 23 15:40:44 -444.230752 0.000001 BFGS: 24 15:40:45 -444.230752 0.000000 BFGS: 25 15:40:46 -444.230752 0.000000 Minimization converged after 25 steps. Maximum force component: 1.7213253763369038e-09 eV/Angstrom Maximum stress component: 1.5145599305930727e-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 9.33324896e-33 0.00000000e+00] [1.00000000e+00 5.00000000e-01 1.40167876e-16] [5.00000000e-01 5.00000000e-01 1.40167876e-16] [1.00000000e+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] [1.61598890e-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] [0.00000000e+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] [1.07732593e-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] [0.00000000e+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([[16.488574007788255, 4.681616311963186e-18, 3.603304519697209e-17], [-8.244287003894124, 14.279523962924426, -7.409861441380646e-17], [-1.7762819047636032e-15, 3.2556224116014675e-15, 4.766582922325488]]) forces = [[-2.34852067e-30 1.56452197e-30 2.08898384e-31] [-1.44524349e-30 1.25161758e-30 3.34237415e-30] [-3.61310873e-31 1.25161758e-30 -8.35593538e-31] [ 1.08393262e-30 -6.25808789e-31 -1.67118708e-30] [ 1.08393262e-30 6.25808789e-31 -4.17796769e-31] [ 1.26458805e-30 -9.38713183e-31 -2.61122980e-31] [ 5.23900765e-30 -1.56452197e-30 4.17796769e-31] [ 1.12909648e-30 -7.82260986e-31 -1.65160285e-30] [ 1.44524349e-30 -2.50323516e-30 -1.82786086e-30] [-3.61310873e-30 3.91130493e-30 3.21181266e-30] [-5.41966309e-31 2.19033076e-30 -1.04449192e-31] [ 1.26458805e-30 3.12904394e-31 -1.67118708e-30] [-2.34852067e-30 1.56452197e-30 4.17796769e-31] [-1.44524349e-30 1.25161758e-30 3.34237415e-30] [-7.22621745e-31 1.25161758e-30 -8.35593538e-31] [ 7.22621745e-31 -1.14123182e-45 -1.67118708e-30] [ 1.08393262e-30 6.25808789e-31 -4.17796769e-31] [ 3.61310873e-31 -6.25808789e-31 -4.17796769e-31] [ 1.72132538e-09 4.91240767e-28 3.76271576e-27] [-8.60662688e-10 1.49071150e-09 -7.73406568e-27] [-8.60662688e-10 -1.49071150e-09 3.97239441e-27] [ 1.72132538e-09 4.88737532e-28 3.76188017e-27] [-8.60662688e-10 1.49071150e-09 -7.73531907e-27] [-8.60662688e-10 -1.49071150e-09 3.97317778e-27] [ 1.72132538e-09 4.84982679e-28 3.76268312e-27] [-8.60662688e-10 1.49071150e-09 -7.73403956e-27] [-8.60662688e-10 -1.49071150e-09 3.97228996e-27] [-1.72132538e-09 -4.84982679e-28 -3.76188017e-27] [ 8.60662688e-10 -1.49071150e-09 7.73490127e-27] [ 8.60662688e-10 1.49071150e-09 -3.97420921e-27] [-1.72132538e-09 -4.86234296e-28 -3.76148848e-27] [ 8.60662688e-10 -1.49071150e-09 7.73448347e-27] [ 8.60662688e-10 1.49071150e-09 -3.97500564e-27] [-1.72132538e-09 -4.84982679e-28 -3.76188017e-27] [ 8.60662688e-10 -1.49071150e-09 7.73469237e-27] [ 8.60662688e-10 1.49071150e-09 -3.97364780e-27] [-1.60188164e-09 -4.56075376e-28 -3.50106457e-27] [ 8.00940819e-10 -1.38727019e-09 7.19795236e-27] [ 8.00940819e-10 1.38727019e-09 -3.69769074e-27] [-1.60188164e-09 -4.56701185e-28 -3.50143015e-27] [ 8.00940819e-10 -1.38727019e-09 7.19833752e-27] [ 8.00940819e-10 1.38727019e-09 -3.69727295e-27] [-1.60188164e-09 -4.56075376e-28 -3.50099276e-27] [ 8.00940819e-10 -1.38727019e-09 7.19833752e-27] [ 8.00940819e-10 1.38727019e-09 -3.69748185e-27] [ 1.60188164e-09 4.54823759e-28 3.50033343e-27] [-8.00940819e-10 1.38727019e-09 -7.20000871e-27] [-8.00940819e-10 -1.38727019e-09 3.69685515e-27] [ 1.60188164e-09 4.54823759e-28 3.50190017e-27] [-8.00940819e-10 1.38727019e-09 -7.19791972e-27] [-8.00940819e-10 -1.38727019e-09 3.69774297e-27] [ 1.60188164e-09 4.54823759e-28 3.50056844e-27] [-8.00940819e-10 1.38727019e-09 -7.20006093e-27] [-8.00940819e-10 -1.38727019e-09 3.69664625e-27]] stress = [ 2.85530284e-12 2.85530284e-12 1.51455993e-11 -1.58582100e-27 1.13655798e-27 1.43464600e-28] energy per atom = -8.226495405270109 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0