10楼: Originally posted by lzlgcdc at 2013-09-24 14:05:47
大侠 对于3D差分电荷密度图  一般文献中的isosurface level 是怎么取的，单位是什么？  现在用vesta作图的时候 不知道vesta上面isosurface level 的单位是什么...

11楼: Originally posted by 李还乱 at 2013-09-24 14:18:30
这个取值是你自己取得，就看画出的图能不能描述出问题的所在，比如你中心原子电荷是0.5，外部空间是0.2，那你就不能将0-1取为一个颜色，因为这样你无法分辨外部中心原子和外部空间。VESTA作图的单位我还真不清楚， ...

7楼: Originally posted by lzlgcdc at 2013-09-24 10:18:34
是的   我是减过之后做的   减的时候选择单位默认的   这个时候的isosurface level 是什么单位呢   ？...

13楼: Originally posted by armaity at 2013-09-25 20:31:55
就是电荷密度charge density 单位啊
isosurface不就是等值面的意思吗...

14楼: Originally posted by lzlgcdc at 2013-09-25 22:24:11
是e/A吗？...

15楼: Originally posted by armaity at 2013-09-27 14:16:12
The values in the CHGCAR are written in terms of the charge density rho(r) (given in electrons/angstroms^3) multiplied by the volume of your supercell V (given in angstroms^3).

vasp论坛上的，如果 ...

15楼: Originally posted by armaity at 2013-09-27 14:16:12
The values in the CHGCAR are written in terms of the charge density rho(r) (given in electrons/angstroms^3) multiplied by the volume of your supercell V (given in angstroms^3).

vasp论坛上的，如果 ...