Hi Roberto,
differently from what I was thinking the serial version gives
me this error message
siesta: 3 -2779.6431 -2749.0589 -2749.2928 1.0045 -0.6149
alloc_err: allocate status error 41
alloc_err: array ftmp2 requested by redistribXY
alloc_err: dim, lbound, ubound: 1 1 2
alloc_err: dim, lbound, ubound: 2 1 144
alloc_err: dim, lbound, ubound: 3 1 250
alloc_err: dim, lbound, ubound: 4 1 486
alloc_err: allocate error
This both in the case of the ghost atoms and the single point calculation
of the molecule in the optimized geometry of the molecule+surface system.
Could you help me in figuring out the reason for this?
Once more I repeat: molecule, 2x1x1 k-point sampling, serial run.
Thanks a lot!
With best regards,
Giacomo
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")
--
* * * * * * * * * * * * * * * * * * * * * * * * *
* 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")
