[Pw_forum] The criteria of relax ?

[j.antonio.montoya at gmail.com]

Hi,

If you relax ions probably you want to check the forces on the atoms and make sure that they are as low as possible. In the case of cell relaxation you will want to check the stress tensor and make sure that it only contains elements in the diagonal and that they are as close to each other as possible and coinciding with the target pressure.

Please include your affiliation  in your posts.

Javier Montoya
Geophysical Lab.
Carnegie Institution of Washington
Washington DC

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-----Original Message-----
From: wangqj1 <wangqj1 at 126.com>

Date: Sat, 7 Jun 2008 19:17:10 
To:pw_forum <pw_forum at pwscf.org>
Subject: [Pw_forum] The criteria of relax ?


  
 dear pwscf users 
 I want to know the criteria of relax ,after I completing one relax ,I don't know whether the result conform to request or not .How to set the key parameter of relax , e.g ,the trust_radius_max,trust_radius_min,trust_radius_ini,and so on .what's the basis of set them ? 
I long for someone to help me . 
Thank you . 
  
 


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