1楼: Originally posted by minmin_0082003 at 2011-11-27 18:17:08:
不是电荷密度，比如Mulliken charge,可以算出相应原子上所带的电荷数
怎么算，也是pp.x么

2楼: Originally posted by souledge at 2011-11-28 08:39:38:
projwfc.x
Lowdin Population

3楼: Originally posted by meng303 at 2011-11-30 15:04:59:
projwfc.x 输出文件中每个原子都有Atom #  47: total charge = ，电荷数在这里是电子的数目吗，能解释一下Lowdin Population吗？

谢谢

1楼: Originally posted by minmin_0082003 at 2011-11-27 18:17:08:
不是电荷密度，比如Mulliken charge,可以算出相应原子上所带的电荷数
怎么算，也是pp.x么

5楼: Originally posted by fyh987 at 2011-11-30 17:04:14:
楼主能不能把PWSCF软件给传一下，你是怎么下载的，在MS里面可以计算mulliken charge 数啊

A disadvantage of the use of a plane wave (PW) basis set is that, due to the delocalized nature of the basis states, it provides no information regarding the localization of the electrons in the system. In contrast, a Linear Combination of Atomic Orbitals (LCAO) basis set provides a natural way of specifying quantities such as atomic charge, bond population, charge transfer etc.

Population analysis in CASTEP is performed using a projection of the PW states onto a localized basis using a technique described by Sanchez-Portal et al. (1995). Population analysis of the resulting projected states is then performed using the Mulliken formalism (Mulliken, 1955). This technique is widely used in the analysis of electronic structure calculations performed with LCAO basis sets.