[Pw_forum] Geometry Optimization

[Michael Sullivan]

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



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