[Wien] Total energy

[Gregory Pomrehn]

The optimization is basically a series of SCF calculations from which you
can determine the lowest energy atomic configuration and/or lattice
parameters.  For each SCF calculation you can get the total energy from the
respective .scf file.  A plot of energy vs volume will yield a convex curve
from which you can find the lowest energy volume.

In analysis in w2web you can choose either the current case.scf file or a
series of saved scf files like case_vol*.scf

Greg

2012/1/26 ben abdallah houda <bhouda02 at yahoo.fr>

> Hello, Greg
> Thank you for your response. I have another question about total energy:
> what is the difference between total energy obtained after optimization and
> that found after SCF calculation (analysis: ENE in w2web interface) and
> which energy i have to choose to calculate energy of magnetic state.
>
> Thank you for your help in advance.
> H. Ben Abdallah
>
> --- En date de : *Jeu 26.1.12, Gregory Pomrehn <gpomrehn at caltech.edu>* a
> écrit :
>
>
> De: Gregory Pomrehn <gpomrehn at caltech.edu>
> Objet: Re: [Wien] Total energy
> À: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> Date: Jeudi 26 janvier 2012, 19h07
>
>
> Use "optimize" to generate a series of volumes from your case.struct
> file.  It will also create a script called optimize.job which will
> sequentially calculate each new volume and then calculate the equation of
> state parameters.  This is straightforward to do within w2web by following
> the steps.  You will need to do a series for each of your magnetic states.
>
> Greg
>
>
> 2012/1/26 ben abdallah houda <bhouda02 at yahoo.fr<http://fr.mc296.mail.yahoo.com/mc/compose?to=bhouda02@yahoo.fr>
> >
>
>   Dear Wien2k Users
>
> My question is *how to calculate total energy* of solid? because i want
> to calculate the total energy difference between antiferromagnetic and
> ferromagnetic state.
> This total energy is it obtained from optimization of structure (total
> energy as a function of te cell volume)?
>  If this is the case, how can i choose a serial of volumes? are there
> arbitrary?
> Can you please help me to solve this problem ?
>
> Thanks a lot.
>
> H.Ben Abdallah
> PHD. Departement of physicis, Faculty of Science.
> Tunis. TUNISIA
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at<http://fr.mc296.mail.yahoo.com/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> -----La pièce jointe associée suit-----
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at<http://fr.mc296.mail.yahoo.com/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120126/1c6be321/attachment.htm>