另:我在VASP manual中看到了这样一段话:“It is important to emphasize that the MAGMOM tag is used only, if the CHGCAR file holds no information on the magnetisation density, and if the initial charge density is not calculated from the orbitals supplied in the WAVECAR file. This means that the MAGMOM tag is useful for two kind of calculations:
• Calculations starting from scratch with no WAVECAR and CHGCAR file.
• Calculations starting from a non magnetic WAVECAR and CHGCAR file (ICHARG=1).”
是不是当我的上一步CHGCAR本身就是自旋极化打开算出来的情况下,设置ICHARG=1并在INCAR中写入MAGMOM(不管是读取上一步还是自定义初始值)这件事本身就是不合理的?
有点慌,之前的好多数据都是这么算的 :(