标题: 求助cp2k计算仅使用 Γ 点进行计算 [打印本页] 作者Author: wmy 时间: 2022-9-22 21:54 标题: 求助cp2k计算仅使用 Γ 点进行计算 To study the STE properties of 3D, 2D and 1D perovskites, we employ the restricted open-shellKohn-Sham (ROKS) theory1–3 as implemented in the CP2K code4. A supercell (3D:20.94×20.94×20.94 Å3; 2D: 48.61×25.18×23.74 Å3; 1D: 48.83×14.62×14.41 Å3) with Γ only kpoint is used in the calculation. The DZVP molecularly optimized basis sets5 , PBE6 exchangecorrelation，functional, GTH pseudopotentials7 and an energy cutoff of 600 Ry are used. Thedelocalization error of the PBE functional is removed using the scaled Perdew-Zunger selfinteractioncorrection (PZ-SIC)8,9 only on the unpaired electrons10
1 请问一下如何实现在 Γ点进行计算。
2 还有就是用Multiwfn创建输入文件的时候发现可以指定k-path，但是算法只能ot，那意味着是不是可以类似vasp用小原胞来计算。