Hi riccardo and marcos!
Yes I would like to know how many electrons I should have per eigenstate
per each k point.
Sorry Riccardo, I didn't remember you told me already that!
But, once again: how do you know that the code is really calculating the
correct occupation ?? If you for example put a wrong smearing too large,
your system could have wrong occupations numbers for example. If you are
dealing with correlated materials with metal-insulator transition for
example, how do you recognize you are dealing each time with the correct
occupations?
I think Marco for example to your "nice" metal oxides!
let me know if u know!
On 03/29/2012 09:13 AM, Riccardo Rurali wrote:
Dear Marcos,
I'm not sure this is what Feffe wants (and he wants it really bad, because I've
already told him this feature is not available :) ). He would like to see, next
to the list of eigenvalues, the number of electrons of that eigenstate. Like in
most plane-wave codes. With Mulliken analysis you will partition your total
charge on atoms and basis functions, but this information is already integrated
over energy.
Riccardo
----- Original Message -----
From: "Marcos Veríssimo Alves"<[email protected]>
To: [email protected]
Sent: Thursday, March 29, 2012 8:11:36 AM
Subject: Re: [SIESTA-L] Occupation of electronic states
Ciao Feffe,
Siesta can print Mulliken charges - I guess it's the closest to what you need.
Just add WriteMullikenPop 1 to your input, and it will print the Mulliken
charges at the end of every CG step.
Cheers,
Marcos
On Wed, Mar 28, 2012 at 1:54 PM, Federico Iori< [email protected]>
wrote:
Hi all.
Maybe a naive question: does Siesta print in output the occupation of
electronic state, thus the number of electrons per electronic state computed?
I tried to find it out...no way. How can I force Siesta to do it?
Thanks a lot...I am definitely in trouble!
Federico Iori.
--
Dr. Federico Iori, PhD!
Dipartimento di Scienze e Metodi per l' Ingegneria (DISMI)
Universita' di Modena e Reggio Emilia
Via Amendola,2
Pad. Morselli
42122 Reggio Emilia (Italy)
