[Pw_forum] A simple problem about display

Stefano Baroni baroni at sissa.it
Sat Oct 27 09:18:59 CEST 2007

Dear Ou,

I do not think there is any canned tool to do that. I am not sure  
that such a plot would be really meaningful, because it would depend  
a lot on the details of the optimization algorithm. In any event, if  
you really need it, it should not be difficult to cook it up  
yourself. Just extract the relevant data (energies, atomic positions  
- either by hands or using awk/perl), and plot them as functions of a  
fictitious integer "coordinate" (the "optimization step": 1,2,3 ...).  
To plot energies you can use gnuplot, xmgr, or a similar program,  
whereas to plot the structure you can use xcrysden ... If you do not  
know how awk/perl or the like work, be assured: neither do I. Just do  
what I would: either browse the intenet for one of the many available  
on-line guides, or tease a serviceable and knowledgeable colleague of  

Please, keep us informed of your progresses.

Cheers - SB

On Oct 27, 2007, at 5:20 AM, oulihui666 wrote:

> Dear pwscf users:
>     I want to ask a simple problem about display: How to display  
> the curve of change of energy and change of molecular structure in  
> the process of optimization with pwscf? I am really newbie in this  
> thing, sorry about these naive questions...
> Thanks a lot
> best regards
>      Lihui Ou
> --
> ======================================
> Lihui Ou
> PH.D Candidate in Electrochemistry
> College of Chemistry and Molecular Science
> Wuhan University,430072,Hubei Province,China
> E-mail:oulihui666 at 126.com
> ======================================
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> Pw_forum at pwscf.org
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Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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