Replies : 2 Last Post : May 16, 2017 (Tue) 15:50:15

274

Post-Processing

Posted on : May 13, 2017 (Sat) 03:26:10

by fara

Hello,

I would like to obtain elastic properties from cpa calculations. I have checked out the forum to find something related to it, but, there was no post related to it.
Could you explain how I can obtain elastic properties from an output file, please?

I appreciate your help.

Thank you,

 
 

283

[Re:02] Post-Processing

Posted on : May 16, 2017 (Tue) 22:20:12

by fara

Hi Hitoshi,

Thank you for the reply.

If I figure out how to calculate elastic properties, then, I will share it with you for further works. I think it will make out your codes more interesting.

Thank you,
Fara

 
 

278

[Re:01] Post-Processing

Posted on : May 16, 2017 (Tue) 15:50:15

by Hitoshi GOMI

Hello fara,

I also interested in elastic properties and am working on it.
Ideally speaking, they can be calculated from the total energy in the same way as done with other first-principles packages.
But, at this moment, I have never get reasonable values... I feel it is sometimes tricky to keep the calculation settings unchanged.

Hitoshi GOMI

 
 

POST NEW TOPIC

ID (Email)

Password

このたび、AkaiKKRのページをセキュリティ対策の一環として、システムを変更いたしましので、BBSへの書き込みはアカウント登録が必要です。
お手数かけて申し訳ございませんが、登録ページから新規登録をお願いいたします。

For security reasons, we have renewed the AkaiKKR website. Now, you need your account to send a message to BBS. If you do not have an account yet, please register.