[Pw_forum] help: free energy

[Stefano Baroni]

Dear Yu Hailin,

I was rather confused by the units of your 10-lines code, so I took  
the liberty to re-write it in a way which, I hope, will allow you to  
check more easily the units. Here it is. When run onto your data, it  
reproduces the free energy of Fig. 3 of our paper.

Regards - Stefano B.


On Aug 23, 2006, at 10:06 AM, hailin yu wrote:

> Dear Eyvaz:
>      Dear Eyvaz, can you give me the codes to calculate  
> thermodynamic properties? I did't find the post of Stefano refered.
>    Thanks!
>
> Dear all:
>     I give the phonon density of states of alpha-Sn which I  
> attained using PWSCF ( and I sure it's correctly) in the attach 
> ( The frequency unit is cm-1). I have used the Equ(3)( Chem. Phys.  
> Lett. 417,272-276(2005)) to calculate the free energy and I am sure  
> the units is right. But, as previously mentioned, my results is too  
> large compared with previously work. So I hope someone can compute  
> the free energy and tell what's wrong.
> Thanks a lot!
> yuhailin
>
> _________________________________________________________________
> Don't just search. Find. Check out the new MSN Search! http:// 
> search.msn.click-url.com/go/onm00200636ave/direct/01/
> <aSndos.dat>

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20060823/8971874f/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: free-energy.f90
Type: application/octet-stream
Size: 2110 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20060823/8971874f/attachment.obj>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20060823/8971874f/attachment-0001.html>