[Wien] Volume Optimization

[Jorissen Kevin]

I don't know what is wrong with the plotting, but you can do this : 
 
For every volume, you have a case_vol.struct, case_vol.scf and case_vol.clmsum (containing, respectively, the structure, all sorts of information, and the charge density)  (where 'vol' is -5, 0, +5, ...)
For every vol, do
grep :ENE case_vol.scf
This will give you the total energy in every iteration of that particular (vol) structure.
Doing
grep : ENE case_vol.scf | tail -n 1
will give you just the last line, which should be the final and converged value.
 
You can get the volume by doing grep :VOL instead of grep :ENE.
 
This will give you the data points needed to make such a plot yourself in your favorite plotting program (if you use gnuplot or matlab or whatever, you can even have the plotting program do the parabolic fit).
 
good luck,
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens apu at veccal.ernet.in
Verzonden: ma 15-11-2004 10:29
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: Re: [Wien] Volume Optimization



Dear Sirs,
I know there are NO people paid to answer questions. But when we post a question we hope and look forward to get help.

I am facing a typical problem and I didn't get any help from the archive also.

My problem is:
When I am trying to optime volume with the example "TiC" using volume variations of -10,-5,0/+5/+10. While running the "optime.job", it is running well and ending without any error. But when I am pressing the plot button it is again showing "running" before I enter any file name to plot.
Then if I still enetr the file name "TiC.Scf" it only plots a straight line without any point on that.

I will be grateful if anyone replies.

Regards,
Apu


/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Apu Sarkar
Research Fellow
Variable Energy Cyclotron Centre
Kolkata 700 064
phone: 91-33-2337-1230 (extn. 3190)
Fax:   91-33-2334-6871
INDIA
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/


----- Original Message -----
From: Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.ac.be>
Date: Monday, November 15, 2004 2:24 pm
Subject: Re: [Wien] Volume Optimization

>
>
> > Few days back I have posted a question on volume optimization
> (in details)
> in the list.But
> > anybody didn't bother to answer to that.What's the meaning of
> the mailing
> list if a new user
> > doesn't get a simple help from it!!!!!
>
> 1) There is no guarantee that you will receive an answer to
> questions on the
> mailing list (although practice shows that very often questions are
> answered, indeed).
>
> 2) In the archives, I don't see a posting with your mail-address
> (checkhttp://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-
> November/author.html#start )
> . Are you sure your mail was correctly received by the list?
>
> Stefaan
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>


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