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xiaowu787木虫 (正式写手)
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【求助】怎么计算Al2O3的状态方程
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现在做分子动力学，希望对比一下VASP优化计算Al2O3的状态方程。前面也看过几个计算状态方程的较为简单的例子，现在对VASP刚接触，不知道这种晶格Al2O3的POSCAR该怎么写？设置KPOINTS中对于Al2O3需要注意什么？INCAR都需要那些参数？ 有的说对于非立方晶系还要考虑压强,该怎么弄呢？请高手指点一下？ Al2O3的cif文件如下： #### CIF created by Crystallographica 2 #### data_AluminiumOxideAlpha _audit_creation_method 'Crystallographica 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 4.7602 _cell_length_b 4.7602 _cell_length_c 12.993 _cell_volume 254.971 _cgraph_comments 'Recovering experimental and theoretical electron densities in corundum using the multipolar model : IUCr multipole refinement project ' _cgraph_title 'Aluminium Oxide - Alpha' _chemical_formula_sum 'Al2 O3' _symmetry_space_group_name_H-M 'R -3 c' _symmetry_space_group_name_Hall '-R 3 2"c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x-1/3, y+1/3, z+1/3' 'x+1/3, y-1/3, z-1/3' '-x, -y, -z' '-x-1/3, -y+1/3, -z+1/3' '-x+1/3, -y-1/3, -z-1/3' '-y, x-y, z' '-y-1/3, x-y+1/3, z+1/3' '-y+1/3, x-y-1/3, z-1/3' 'y, -x+y, -z' 'y-1/3, -x+y+1/3, -z+1/3' 'y+1/3, -x+y-1/3, -z-1/3' '-x+y, -x, z' '-x+y-1/3, -x+1/3, z+1/3' '-x+y+1/3, -x-1/3, z-1/3' 'x-y, x, -z' 'x-y-1/3, x+1/3, -z+1/3' 'x-y+1/3, x-1/3, -z-1/3' 'x-y, -y, -z+1/2' 'x-y-1/3, -y+1/3, -z-1/6' 'x-y+1/3, -y-1/3, -z+1/6' '-x+y, y, z+1/2' '-x+y-1/3, y+1/3, z-1/6' '-x+y+1/3, y-1/3, z+1/6' '-x, -x+y, -z+1/2' '-x-1/3, -x+y+1/3, -z-1/6' '-x+1/3, -x+y-1/3, -z+1/6' 'x, x-y, z+1/2' 'x-1/3, x-y+1/3, z-1/6' 'x+1/3, x-y-1/3, z+1/6' 'y, x, -z+1/2' 'y-1/3, x+1/3, -z-1/6' 'y+1/3, x-1/3, -z+1/6' '-y, -x, z+1/2' '-y-1/3, -x+1/3, z-1/6' '-y+1/3, -x-1/3, z+1/6' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Al1 Al3+ 0 0 0.35217 0 Uani 1 O1 O2- 0.30634 0 0.25 0 Uani 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Al1 0.00255 0.00255 0.00266 0.00128 0 0 O1 0.00305 0.00305 0.0035 0.00153 0.00034 0.00068 _eof #### End of Crystallographic Information File #### |
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