[Pw_forum] Geometry Optimization

Michael Sullivan Michael at ihpc.a-star.edu.sg
Thu Aug 6 10:59:24 CEST 2009


Mahasin:

You are very close. Trying using calculation='vc-relax'. Don't forget to add an &CELL section to your input.

Here is the relevant section of the manual:
http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id3667252

Mike
michael at ihpc.a-star.edu.sg
http://www.sullivan.sg/

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of MAHASIN ALAM
Sent: Thursday, August 06, 2009 4:54 PM
To: pwscf
Subject: [Pw_forum] Geometry Optimization

Dear Friends,

For geometry opimization in PWSCF (QE) it mentioned in the manual that we have to set calculation = 'relax'. If I set it, it will only relax the ions. But if I have a system with vacuum cell and if I need to relax the ions as well as vacuum cell, can I do it using PWSCF? If yes can any one tell me what I have to set in calculation type? Thank you for your help.

Regards

Mahasin



________________________________
This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090806/20652b79/attachment.htm 


More information about the Pw_forum mailing list