hi,
I am getting error with all my calculations with same or different
electrodes "unexpected no. of orbitals in left electrode".can u plz tell me
where is the problem.I am running serial version, should i try with
parallel version?
On Wed, Jul 4, 2012 at 8:23 AM, Giacomo Giorgi <[email protected]> wrote:
>
> Thanks Roberto!
>
> you got it. The serial version works properly.
>
> Best,
> giacomo
>
>
>
> On Mon, 2 Jul 2012, R.C.Pasianot wrote:
>
>
>> Ciao Giacomo,
>>
>> Unless your calculation is fully converged in k-points, and spacial
>> mesh, and-what-not, energy comparisons between calculations where
>> any of these is different may not be consistent, namely, you loose
>> "cancelation of errors".
>>
>> Now, for a molecule, the difference between a 2x1x1 k-grid and
>> 1x1x1 one, won't be significant, as long as the images do not
>> see each other.
>> Thus, yes, it might be useless ... but why does it seg fault ?.
>> Are you running in parallel ?. I'd check the serial version and see.
>>
>> Best
>>
>> Roberto
>>
>>
>> On Sun, 1 Jul 2012, Giacomo Giorgi wrote:
>>
>> Dear All,
>>> I found this very useful suggestion on how to calculate BSSE
>>>
>>> http://www.mail-archive.com/**[email protected]/msg02916.html<http://www.mail-archive.com/[email protected]/msg02916.html>
>>>
>>>
>>> Anyway, I am facing a problem. I mean an obvious problem that I would
>>> like to solve.
>>>
>>> I am calculating the adsorption of an aliphatic molecule on top of TiO2
>>> surface.
>>>
>>> I read this
>>>
>>> "1 calculation with the same k-point grid, mesh grid, and cell size as
>>> system
>>> A, but only for the adsorbed molecule, fully relaxed to a similar
>>> tolerance
>>> as system A. Find its total energy. Call this E-AD"
>>>
>>> Same k-point? It means that for the molecule I have to consider a 2x1x1
>>> sampling of the BZ. Calculation with siesta 3.1 gives (as I would expect) a
>>> segmentation since I think almost useless to sample the BZ of a molecule.
>>> AM I wrong?
>>>
>>> Thanks for your suggestion
>>>
>>> Best,
>>> Giacomo
>>>
>>>
>>>
>>> --
>>> * * * * * * * * * * * * * * * * * * * * * * * * *
>>> * Giacomo Giorgi *
>>> * Ph.D. *
>>> * Dipartimento di Chimica e Istituto di *
>>> * Scienze e Tecnologie Molecolari ISTM-CNR *
>>> * Universita' degli Studi di Perugia *
>>> * Via Elce di Sotto 8 06123 Perugia Italia *
>>> * Tel: +39 075-5855618 Fax: +39 075-5855606 *
>>> * E-mail: giac_at_thch.unipg.it *
>>> * * * * * * * * * * * * * * * * * * * * * * * * *
>>>
>>>
>>>
>>>
>>>
>>>
>>> "Oltre le illusioni di Timbuctu'
>>> e le gambe lunghe di Babalu' c'era questa strada...
>>> Questa strada zitta che vola via come una farfalla,
>>> una nostalgia, nostalgia al gusto di curacao...
>>> Forse un giorno meglio mi spieghero'..."
>>>
>>> (Paolo Conte, "Hemingway")
>>>
>>>
>>
> --
> * * * * * * * * * * * * * * * * * * * * * * * * *
> * Giacomo Giorgi *
> * Ph.D. *
> * Dipartimento di Chimica e Istituto di *
> * Scienze e Tecnologie Molecolari ISTM-CNR *
> * Universita' degli Studi di Perugia *
> * Via Elce di Sotto 8 06123 Perugia Italia *
> * Tel: +39 075-5855618 Fax: +39 075-5855606 *
> * E-mail: giac_at_thch.unipg.it *
> * * * * * * * * * * * * * * * * * * * * * * * * *
>
>
>
>
>
>
> "Oltre le illusioni di Timbuctu'
> e le gambe lunghe di Babalu' c'era questa strada...
> Questa strada zitta che vola via come una farfalla,
> una nostalgia, nostalgia al gusto di curacao...
> Forse un giorno meglio mi spieghero'..."
>
> (Paolo Conte, "Hemingway")
>
>
