import sys sys.path.append(r"D:\Desktop\VASP practical\Pymatgen") from write import Write my_write = Write(r'E:\VASP practical\Output\ZWF\zwf') my_write.energy() my_write.mol_energy() my_write.muti_adsorbate_energy(unit_energy=-353.06964595, unit_number=1, mol_number=1) # my_write.adsorbate_energy(unit_energy, unit_number,mol_energy,mol_number) # my_write.file('vaspgam_sub','vaspstd_sub')#原始文件,目标文件 # my_write.file('INCAR_Pro','INCAR')#原始文件,目标文件INCAR_Pro,INCAR_Vib,INCAR_Mol,INCAR_AIMD, # my_write.file('KPOINTS_Gamma','KPOINTS')#原始文件,目标文件KPOINTS_Gamma,KPOINTS_molvib # my_write.surface_energy(-92.81078785, 3) # my_write.molecular('Single water molecule') # my_write.copy()参数写CONTCAR