Re: [SIESTA-L] Spin-polarized band structure

Hi, Juliana, you can find attached a slightly modified version of the program gnubands. It generates two files, bands-up.dat and bands-down.dat. Best regards, Roberto From: Juliana Morbec To: siest...@listserv.uam..es Sent: Sunday, January 25, 2009 2:13:09 A

Re: [SIESTA-L] Hess's law

an 16, 2009 at 10:27 PM, Roberto Veiga wrote: Ok, so I have how to know if the reaction is endothermic or not just by calculating the four isolated systems (the two reactants and the two products). But in order to know if the reaction is spontaneous for T>0, I have to compute also the chang

Re: [SIESTA-L] Hess's law

ess... Roberto From: N H To: SIESTA-L@listserv.uam.es Sent: Friday, January 16, 2009 10:11:41 PM Subject: Re: [SIESTA-L] Hess's law If you have correwctly calculated all intial and finals states the answer is yes! On Fri, Jan 16, 2009 at 10:02 PM, Rober

[SIESTA-L] Hess's law

Hello, if I have a substitution reaction as follows: AB+CD-->AC+BD and I calculate the four systems isolated with Siesta, can I calculate the enthalpy of such a reaction as stated by the Hess's law? Or there is any subtlety? Thanks in advance, Roberto

[SIESTA-L] Dissociation energy calculation

? Thanks in advance, Roberto Veiga

Re: [SIESTA-L] Still energy differences and BSSE corrections

Oleksander, I know. As I said, I am just trying to find out, maybe in a desperate way, how to correctly calculate the solvation enthalpy of carbon in alpha-iron with Siesta in order to be able to reproduce results in the literature, which have been obtained with plane-waves. What I sent you was

Re: [SIESTA-L] Still energy differences and BSSE corrections

stability of the iron phases, TZ is enough. This base was used to check the convergence of the total energy with the basis set. -Original Message- From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta on behalf of Roberto Veiga Sent: Wed 1/7/2009 21:10 To

Re: [SIESTA-L] Still energy differences and BSSE corrections

What you are calculating here is the cohesive energy, calculated via lone C atom which is completely different from it's energy in graphite. Well, I am just trying to figure out what to do, maybe in wrong ways most of time. Up to now, the best result I obtained for C interstitial in ir

Re: [SIESTA-L] Still energy differences and BSSE corrections

That would be great, really. I did that in this way (for what I called DZP-DZP): %block PAO.Basis Fe 2 n=4 0 2 P 1 0.000 0.000 n=3 2 2 P 1 0.000 0.000 %endblock PAO.Basis Then I varied EnergyShift and SplitNorm iteratively w

Re: [SIESTA-L] Still energy differences and BSSE corrections

The polarization orbital (only one) is applied atop of other orbitals in the basis, i.e. you cannot have P for both s and d. That's why DZP-DZP sounds weird. Hmmm... I did not know that. Thanks! To be frank, I need to be less lazy and go deeper into the Siesta paper (it is here

Re: [SIESTA-L] Still energy differences and BSSE corrections

you cannot reach a quantitative agreement at all, neither with experiments nor PW. Of course, I know you cannot apply the correction only when it interests you... Thanks, Roberto Veiga From: Oleksandr Voznyy <[EMAIL PROTECTED]> To: SIESTA-L@listserv.uam.es

[SIESTA-L] Still energy differences and BSSE corrections

out how to apply the correction. If I replace E(Fe16) by E(Fe16+C_ghost) and E(C) by E(C+Fe16_ghost), things become worst. Does anyone have any idea on how apply a BSSE correction in this case? Thanks in advance, Roberto Veiga

Re: [SIESTA-L] Bulk cohesion energy

do On 04/11/2008, at 11:38, Roberto Veiga wrote: Thank you, Eduardo. How do I obtain the total number of basis functions for a condensed system? Should I take into account more than the atoms explicitly defined in my input? Roberto From: Eduardo Anglada &

Re: [SIESTA-L] Bulk cohesion energy

s Sent: Tuesday, November 4, 2008 9:45:34 AM Subject: Re: [SIESTA-L] Bulk cohesion energy Hi, At the beginning of each SIESTA run, during the generation of the atomic orbitals, the number of basis functions for each species is written. Best Eduardo On 03/11/2008, at 21:05, Roberto Veiga wrote:

Re: [SIESTA-L] Bulk cohesion energy

Where in the output can I find the number of basis functions? Roberto From: Oleksandr Voznyy <[EMAIL PROTECTED]> To: SIESTA-L@listserv.uam.es Sent: Monday, November 3, 2008 3:41:53 PM Subject: Re: [SIESTA-L] Bulk cohesion energy > I did like that: > E=E(Fe-bulk

Re: [SIESTA-L] Bulk cohesion energy

4.78 eV, and the experimental value is 4.28 eV. So I think that in this case the BSSE correction is negligible. Thanks, Roberto Veiga PhD student INSA-Lyon PS.: As a suggestion: it would be nice if some Siesta advanced users provide us with some useful examples on how to calculate things like bi

Re: [SIESTA-L] Bulk cohesion energy

Yes. But you have to do it with identical grid. And also don't forget about basis set superposition error (BSSE) corrections, i.e. your single atom should have the ghost atoms around it in the same geometry as in your bulk (nearest neighbors would be enough). Ok, but, see, the bcc Fe unit

[SIESTA-L] Bulk cohesion energy

Hi: I would like to know how to calculate the bulk cohesion energy of a crystalline solid (in my case, Fe) with Siesta. I guess it is the difference between the total energies of the atom in the bulk and the isolated atom. Thanks, Roberto

[SIESTA-L] How to generate a pseudo with core electrons?

Hello: I would like to know how to generate a pseudopotential including some of the core electrons in it, besides the usual valence ones. A simple sample input would be nice. Thanks in advance, Roberto

Re: [SIESTA-L] Vacancy formation energy

I got a problem doing that... the formation of a vacancy is exothermic! If I do the calculation in this way: Ef=Et(64)-Et(63)-Et(64)/64 C'est bizarre! Roberto Veiga PhD student INSA-Lyon - Original Message From: Pablo A. Denis <[EMAIL PROTECTED]> To: SIESTA-L@listserv.

Re: [SIESTA-L] Vacancy formation energy

Ok, but allowing the system to relax with the ghost? I mean, would not the ghost atom have any (artificial) affect to the final optimized geometry? []s, Roberto Veiga - Original Message From: Oleksandr Voznyy <[EMAIL PROTECTED]> To: SIESTA-L@listserv.uam.es Sent: Wednesday, Au

Re: [SIESTA-L] Vacancy formation energy

bulk/64)/64... Eformation = E(64)- E(63) - E(64)/64 if you need N2 you use N2 for example or NH3... etc... best regards, pablo - Original Message ----- From: Roberto Veiga To: SIESTA-L@listserv.uam.es Sent: Sunday, August 03, 2008 3:13 PM Subject: Re

Re: [SIESTA-L] Vacancy formation energy

From: Roberto Veiga To: SIESTA-L@listserv.uam.es Sent: Friday, August 01, 2008 10:08 AM Subject: [SIESTA-L] Vacancy formation energy Hi, everybody: I would like to calculate the formation energy for a single vacancy in bcc-iron (64-atoms supercell). The more obvious way (at least it is

[SIESTA-L] Vacancy formation energy

? Is it completely wrong? Roberto Veiga PhD student INSA-Lyon

Re: [SIESTA-L] Failure to converge standard eigenproblem

y with: Diag.DivideAndConquer False Regards Eduardo On 10/07/2008, at 13:24, Roberto Veiga wrote: Sorry. I forgot to give a title to the message. Roberto - Forwarded Message From: Roberto Veiga <[EMAIL PROTECTED]> To: SIESTA-L@listserv.uam.es Sent: Thursday, July 10, 2008 1:17:3

Re: [SIESTA-L] Ag pseudopotential

Dear Eduardo: are those pseudopotentials for metals, without partial core correction, suitable for, ahn, "useful" calculations? []s, Roberto Veiga PhD student INSA-Lyon - Original Message From: Eduardo Anglada <[EMAIL PROTECTED]> To: SIESTA-L@listserv.uam.es Sent:

[SIESTA-L] Failure to converge standard eigenproblem

anymore. Besides, if you remove the SuperCell block, it works like a charm. A+, Roberto - Original Message From: Alexandre Lebon <[EMAIL PROTECTED]> To: "Siesta, Self-Consistent DFT LCAO program, [EMAIL PROTECTED] http://www.uam.es/siesta"; <[EMAIL PROTECTED]>;

[SIESTA-L] Failure to converge standard eigenproblem

Sorry. I forgot to give a title to the message. Roberto - Forwarded Message From: Roberto Veiga <[EMAIL PROTECTED]> To: SIESTA-L@listserv.uam.es Sent: Thursday, July 10, 2008 1:17:31 PM Subject: [SIESTA-L] Hello everybody: I had the following problem when trying to perfor, a

[SIESTA-L]

works if the SuperCell block is not available. As one can see, it is based on the input for Fe in Siesta examples directory. Any idea? []s, Roberto Veiga PhD student INSA-Lyon

[SIESTA-L] Basis for Fe

Hello everyone: does any of you have (and would like to share) optimized basis for bcc-Fe? Regards, Roberto PhD student INSA-Lyon

Re: [SIESTA-L] Band structure

Yes, there is a post-processing tool for PDOS in the Util directory (pdosxml, somehting like that). The only problem with it is... you have to change the code and make it every time you want to plot another orbital. That is boring, hehehe! Regards, Roberto 2007/10/16, Lindsay Shuller <[EMAIL PRO

[SIESTA-L] Oxygen (triplet)

Hi: I'm gonna do some spin polarized calculations in which molecular oxygen is adsorbed onto a surface. I'd like to know how to represent triplet oxygen (as initial state) in the Siesta's input. Regards, Roberto -- "If I have seen farther than others it is because of a myopia surgery."

[SIESTA-L] A simple input file for a graphene sheet

Dear all: can anyone suggest to me a simples input file for a graphene sheet? Regards, Roberto Veiga

Re: [SIESTA-L] Nanotube coordinates

Dear Navaratnarajah: here you have capped (5,5) and (10,0) nanotubes. I hope it be useful for you. Regards, Roberto 2006/7/13, navaratnarajah kuganathan <[EMAIL PROTECTED]>: Dear Siesta users, I am performing calcualtions on carbon nanotubes.Could you please suggest any method for generatin

Re: [SIESTA-L] [SIESTA-] Nanotubes cordinates-broadening

radially deformed. Regards, Roberto Veiga 2006/6/26, Michael Shin <[EMAIL PROTECTED]>: Thank you much *navaratnarajah kuganathan * I solved that problem now, but I observed one thing that how can we find the width of the Gaussian broadening for Nanotubes bcos wen I chnage Gaussian broadening

[SIESTA-L] Pseudo for Fe

Hi, does anyone have a LDA pseudo for Fe? []s, Roberto