[SIESTA-L] RE : [SIESTA-L] Number of integration points

Hi Nancy, What version of Siesta are you using ? as far as I know dealing with fractionally charges atoms is not possible in the distributed versions of SIESTA ?. Cheers, Imad Nancy Sandler <[EMAIL PROTECTED]> a écrit : Hello: I'm trying to do a run with Siesta for a slab that is passivated

[SIESTA-L] RE : Re: [SIESTA-L] stacking

Dear Denis, Let me coment a bit your last message. I am not really aware about the specific system that you are treating. However, as far as I have understood from the massage, you are treating a system involving aromatic molecules. Note that the source of you problem is related to the shortcom

[SIESTA-L] RE : Re: [SIESTA-L] RE : [SIESTA-L] how to strain the crystal

hanges. So how to keep the volume constant. i.e. from which option in fdf file to streach and compress the crystal... Kindly guide me Belabbas Imad <[EMAIL PROTECTED]> wrote: Hi, As far as I know, you cannot strain a crystal without changing the lattice constant . What is usually d

[SIESTA-L] RE : [SIESTA-L] how to strain the crystal

Hi, As far as I know, you cannot strain a crystal without changing the lattice constant . What is usually done when the elastic constants are calculated, is applying particular strains that keep the volume constant !!! but the lattice constant have to be changed (the cube is stretched in s

[SIESTA-L] GGA-Si and GGA-Fe pseudo !!!

Dear SIESTA users, Is there someone who can share his Si and Fe : GGA-pseudopotentials !! Best wishes, Imad ** Imad BELABBAS PhD candidate SIFCOM/ENSICAEN 6, Boulevard du Marechal Juin 14050 Caen Cedex France Tél : 33 2 31 45 26 54

[SIESTA-L] RE : Re: [SIESTA-L] constraints

Hi, I think there a small confusion !! If I well understood the primary mail : > %block GeometryConstraints > position 27 0.1 0.0 0.0 > position 27 0.0 0.0 0.1 > %endblock GeometryConstraints 1.0 and 0.0 indicate logical variables !!! freeze or not the corresponding coord

[SIESTA-L] Re : [SIESTA-L] Pressure in sieata

Hi Bupul, That means that your cell is under pressure !! So you should, if its necessary (that depends on the problem you are dealing with !!), to perform variable cell calculation, Where you can choose the target pressure !! (enough small) Cheers, Imad - Message d'origine De :

Re: [SIESTA-L] Siesta parallel version

Hi Mousumi, Before all, try to glance on the /src/sys directory you should find an MPI mekefile that fit your platform. Hence, you can compile SIESTA (With the MPI makefile), like you have done it in the serial version !!! Best wishes Imad --- Mousumi Upadhyay Kahaly <[EMAIL PROTECTED]> a écri

[SIESTA-L] pseudo-hydrogens !!

Dear SIESTA users, I join my voice to Jan !!, And hope to get an answer to his question !!! I posted it many times to the list by unfortunately no answer I got !!! Cheers !! Imad - Découvrez le nouveau Yahoo! Mail : 250 Mo d'espace de stockage pour vos mails

[SIESTA-L] atoms fractionnally charger in siesta !!

Dear siesta users and developpers, Is there one who got experience of dealing with pseudo-hydrogen atomes (or fractionaly charged atoms) !!! in SIESTA? As I am investigating GaN surfases, I need to saturate some dangling bonds with pseudohydrogens atomes of charge : 1.25e and 0.75e. is Siesta

[SIESTA-L] pseudo-hydrogen atoms with siesta !!

Dear siesta users, Is there one who got experience of dealing with pseudo-hydrogen atomes (or fractionaly charged atoms) !!! in SIESTA? As I am investigating GaN surfases, I need to saturate some dangling bonds with pseudohydrogens atomes of charge : 1.25e and 0.75e. is Siesta support this kin

[SIESTA-L] pseudo hydrohen atoms !!!

Dear Siesta users, I am trying to investigate some GaN surfaces. For that I need to deal with pseudohydrogens atoms (with fractional charges: 1.25e, 0.75e). I would like to know if it is possible to generate pseudo potentials of these atomes with ATOM code !!! And doses sisesta can deal with fra

Re: [SIESTA-L] polarized PAO !!

Hi Eduardo,   thank you a lot !! things seem to gone right !!   but I dont understand, why in page 17 of the siesta manual, for oxygen the polarized orbital seem to be counted in the begining of the block : [ O  2 nodes 1.0] !!     best wishes Imad        Eduardo Anglada <[EMAIL PROTECTED]> wrote:

Re: [SIESTA-L] polarized PAO !!

Dear Eduardo, thank you for your advice, I have just tryed it but I got the following error message : Wrong format in PAO.Basis. ** ** End of input data file reinit: ---

[SIESTA-L] polarized PAO !!

Dear siesta users, I am trying to generate a DZP PAO basis for Ga while including semicore states: Ga(3d 4s 4p). I could generate DZ PAO bais, but I failed to incorporate polarization !!!. Is there who can guide me in this issue ?, or simply provide me an exemple where DZP PAO is generated inclu

[SIESTA-L] Gallium-DZP(block PAO.Basis)

Dear SIESTA users, I am trying to perform some background calculations on GaN bulk (determination of lattice parameters !!). In my calculations I consider the Ga-3d electrons as a part of valence electrons (suitable pseudopotentials were generated for this purpose).I am using DZP-basis for Ga and

[SIESTA-L] SIESTA/GaN

Dear SIESTA users ! I am a new user of siesta code ! I am intersted on Defects in GaN, I wish to apply SIESTA for exploring electronic structures of extended defects. Is there someone who is still working(or has already worked ) on GaN, to provide me some hints abouts pseudopotentials parameter