10楼: Originally posted by iamikaruk at 2014-07-07 23:06:24
你可以看vasp手册里面LEPSILON TAG里的这段话：“The values found after MACROSCOPIC STATIC DIELECTRIC TENSOR (excluding local field effects) should match exactly to the zero frequency values $ w\to0$ d ...

11楼: Originally posted by 小小静 at 2014-07-08 09:31:22
谢谢，我计算了压电常数 ，只是这计算结果有点奇怪，有点问题搞不懂。...

12楼: Originally posted by iamikaruk at 2014-07-08 11:41:20
什么问题？...

13楼: Originally posted by 小小静 at 2014-07-08 15:27:15
我设置LEPSILON=.TRUE.   IBRION= 8计算后，压电系数矩阵有两个PIEZOELECTRIC TENSOR IONIC CONTR  for field in x, y, z        (C/m^2)
PIEZOELECTRIC TENSOR  for field in x, y, z        (C/m^2)
搞不明白是 ...

14楼: Originally posted by iamikaruk at 2014-07-08 23:11:58
哦，这个我就没有做过了。
不过我猜第二个就是所有的贡献。...

15楼: Originally posted by 小小静 at 2014-07-09 09:09:12
之前有人和你说的一样，但是我又看到也有人把两者加起来的，所以我现在好晕，诶。...

16楼: Originally posted by youqin5912 at 2014-08-21 17:03:07
楼主找到这两个PIEZOELECTRIC TENSOR IONIC CONTR  for field in x, y, z        (C/m^2)
PIEZOELECTRIC TENSOR  for field in x, y, z        (C/m^2)的差别了么？求指教！我也在做压电系数计算，发 ...

17楼: Originally posted by 小小静 at 2014-08-22 09:02:03
你也在用VASP计算压电？...

18楼: Originally posted by youqin5912 at 2014-08-22 14:48:20
楼主也是么？可以留下联系方式一起研究么？我在国外搞，组里没啥人能讨论的，烦啊...

15楼: Originally posted by 小小静 at 2014-07-09 09:09:12
之前有人和你说的一样，但是我又看到也有人把两者加起来的，所以我现在好晕，诶。...