[Pw_forum] How to integrate a particular PDOS column

[Haruhiko Dekura]

Dear Gabriele 
On 2010/07/23, at 17:08, Gabriele Sclauzero wrote:

>> 
> 
> This utility is meant for summing the PDOS from several files (corresponding to different atoms) in order to get a single PDOS, but does not compute any integral of the PDOS, so I don't think that's what Nand needs.
> 
Now I understand what Nand really ask, by your pointing. I think you are right. 
Thank you very much. 

and, sorry for Nand.  


Best Regards. 
Haruhiko Dekura


>> 
>> On 2010/07/23, at 14:47, nand wrote:
>> 
>>> Dear      Dr Sclauzero and PW users,
>>> Thanks for replying on my last query. Now i would like to know (as a new user) how to integrate a particular column of PDOS file . Is there a tool for that or is done using ones own program.
> 
> I think there's no such utility in the QE package, but if the energy grid is dense enough you can use the very simple rectangle method (that's what is used in PP/dos.f90 for integrating the DOS, for instance). 
> You can test the accuracy by looking how the integral converges when the energy step is reduced, obviously (should be O(deltae^2) ).
> If you want something more precise you may need to refer to some numerical analysis textbook or to the old good Numerical Recipes, that used to be available online, for instance.
> 
> GS
> 
>>> Thanking you in advance.
>>> 
>>> Nand Rana
>>> Ranchi University.
>>> India 
>>> 
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>> 
>> 
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>   
> 
> 
> -- 
> 
> Gabriele Sclauzero, EPFL SB ITP CSEA
> PH H2 462, Station 3, CH-1015 Lausanne
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100723/28aae4f5/attachment.html>