ABACUS-kit

A toolkit for generating ABACUS input files

Author: Inabahu

ABACUS is a impressively ab-initio program developed by Chinese group. It is a wheel designed for fastly generating input files for ABACUS program. It's still under programming and I hope it can become a useful toolkit as vaspkit for vasp. If anyone have questions or comments, you can ask in the issue page or contact me through email or you can design more I/O interface to help expand the program funcitons.

Prerequisites

Python3 numpy

User Customized Variables

• Pesudopotential database foldpath: "PP_path_custom"
• Basis sets foldpath: "BS_path_custom"

Attention: It is just a wheel and user should check your input files to obtain reasonable computaiton results. And for some special parameters (like nspin tag for spin polarization), you should customize these by yourself.

Tutorial

POSCAR_filepath="./biphen-P.vasp"
[atom_spec,atom_nu,a,b,c]=STRU_gen_from_POSCAR(POSCAR_filepath,"SG15_ONCV","pw",PP_path_custom,BS_path_custom)
a=[float(a_i) for a_i in a.strip().split("         ")]
Lattice_a=np.sqrt(a[0]**2+a[1]**2+a[2]**2)
b=[float(b_i) for b_i in b.strip().split("        ")]
Lattice_b=np.sqrt(b[0]**2+b[1]**2+b[2]**2)
c=[float(c_i) for c_i in c.strip().split("        ")]
Lattice_c=np.sqrt(c[0]**2+c[1]**2+c[2]**2)
KPT_gen('auto','gamma',Lattice_a,Lattice_b,Lattice_c,0.04)
total_atom_num=sum([float(nu) for nu in atom_nu])
INPUT_gen("relax_pw",PP_path_custom,len(atom_spec),int(8*total_atom_num))

• Specify the "PP_path_custom" and "BS_path_custom" at the beginning if you have special Pesudopotential database foldpath
• Firstly, you should give the POSCAR filepath for POSCAR_filepath
• then you can choose the calculation type ("pw" or "lcao") (now this tool only support "SG15_ONCV" Pesudopotential. Other type is updating)
• Change 0.04 in the KPT_gen function to your customized value
  • 0.1 Gamma only Coarse calculation
  • 0.03~0.04 Middle (suitable for geometry relaxation)
  • 0.01~0.02 High (suitable for self-consistent calcualtion)
• Choose the computation type
  • "relax_pw": geometry relaxation using pw method
  • "relax_lcao": geometry relaxation using lcao method
  • "scf_pw": self-consistent calcualtion using pw method
  • "scf_lcao": self-consistent calcualtion using lcao method
  • "dos_pw": density of state (DOS) calcualtion using pw method (two-step calculation: INPUT-1 and INPUT-2)
  • "dos_lcao": density of state (DOS) calcualtion using lcao method (two-step calculation: INPUT-1 and INPUT-2)
  • "band_pw": band structure (DOS) calcualtion using pw method (two-step calculation: INPUT-1 and INPUT-2)
  • "band_lcao": band structure (DOS) calcualtion using lcao method (two-step calculation: INPUT-1 and INPUT-2)