10?: Originally posted by liudan_1111 at 2014-09-26 07:52:48
?????????????????ù?castep?????????????????????????????????????????????...

9楼: Originally posted by jpchou at 2014-09-25 22:15:16
ㄟ~
不是很方便....
不是我不想，只是因為我沒有 QQ...

12楼: Originally posted by liudan_1111 at 2014-09-26 16:35:39
我想问一下，vasp的波函数可以用什么软件可视化...

13楼: Originally posted by jpchou at 2014-09-26 18:02:37
就我所知
"直接看" ~ 是沒有的
因為 VASP 波函數檔案是 binary file
必須要透過轉檔~轉成 ASCII file 才能給視覺化軟體去讀取

我是透過這網站
http://www.andrew.cmu.edu/user/feenstra/wavetran ...

13楼: Originally posted by jpchou at 2014-09-26 18:02:37
就我所知
"直接看" ~ 是沒有的
因為 VASP 波函數檔案是 binary file
必須要透過轉檔~轉成 ASCII file 才能給視覺化軟體去讀取

我是透過這網站
http://www.andrew.cmu.edu/user/feenstra/wavetran ...

14?: Originally posted by liudan_1111 at 2014-09-26 19:49:34
??????????????????????????????????????????????????????????????????????????????????壩...

16?: Originally posted by jpchou at 2014-09-26 20:18:39
????????????
?]??QQ ~ ??÷??w??...
??????...

3楼: Originally posted by jpchou at 2014-09-25 03:39:56
OUTCAR 內會出現像這樣的東西 (數字都是我?y給的)

1 f/i = 64.112970 THz 402.833672 2PiTHz 2138.578420 cm-1 265.150026 meV
            X             Y             Z             dx             dy      ...

18?: Originally posted by liudan_1111 at 2014-09-29 08:17:28
????????????????vasp???????????Χ??????????????????????????лл...

19?: Originally posted by jpchou at 2014-09-29 15:26:48
??λ????
-1, -2, -3 ?????
???????????b???]??b??...