Re: [SIESTA-L] fdf parameters

thanks andrei i use that workstation because i have no other option to carry out calculations. and for siesta use because our group is familiar with siesta code only so we have good command over it that why i use. as u have mention first carry out calculation on small system then shift it to big

[SIESTA-L] fdf parameters

Dear Amrish: Let's sort things out:1. The energy shift is about constructing your basis functions. There is nothing you need to teston a huge supercell. Make the usual tests on small (minimal; single cell) systemsto be sure that your basis set construction permits you to obtain the reasonable de

[SIESTA-L] fdf parameters

hii all i am facing problem in my fdf file to take value of some parameters like mesh cutt off and energy shift parameters. my workstation is not so powerful to deal with system like 500 atoms so i don't want to waste time while test calculations on these parameters.can any one explain an alternat

[SIESTA-L] fdf file

Dear TranSIESTA users, I am trying to find spin polarized transmission of a MgO structure sandwiched between two Fe contacts with TranSIESTA. I need a complete fdf file for both electrode and scattering region calculations. Any help will be appreciated. Best wishes, M.Ansarino Masoud Ansarino

[SIESTA-L] Fdf file for single atom

How to write input file for single atom.like Au I need to optimize single atom for doping in MoS2. Can someone help me in this regard. Riaz Ahmad

Re: [SIESTA-L] fdf

uested licenses.  If you can give us roughly some of these data we will happily specify prices for you.  Yours Sincerelly Jose A. -- Jose A. Torres, PhD Founder, CTO AtelGraphics SL   Faraday 7, Edif. CLAID, Scientific Park of Madrid, 28049 Madrid, Spain https://www.atelgraphics.com ___

Re: [SIESTA-L] fdf

In principle correct. A slightly more convenient way to create and modify geometries is GDIS (http://gdis.sourceforge.net/, on Ubuntu or Mint it's in the default repositories). Just watch out: it adds "reasonable defaults" for many parameters, which you will want to change. Cheers, Herbert

Re: [SIESTA-L] fdf

> > With a text editor. > This is the "hard" and general answer. A "softer" answer could be (I think) to use a software. For example, using the GDIS software (http://gdis.sourceforge.net/). It can reads many different format files with your structure, and then save a (preliminary) FDF. From the GD

Re: [SIESTA-L] fdf

On 5/24/13 3:45 PM, aouchenni boudjemaa wrote: I am a new siesta user, I would like ask you how we can create an fdf file input. With a text editor. Riccardo

[SIESTA-L] fdf

Hi siesta users,     I am a new siesta user, I would like ask you how we can create an fdf file input. thanks for all Aouchenni

Re: [SIESTA-L] SIESTA-L-fdf format

Hakkim, You have not told SIESTA what to do in your .fdf file. Therefore, I don't really know what you want to do either but you need some lines like this: MD.TypeOfRun Nose MD.InitialTImeStep 1 MD.FinalTimeStep 1000 MD.LengthTimeStep1.0 fs MD.VariableCell .false. MD

Re: [SIESTA-L] SIESTA-L-fdf format

Dear Hakkim, You are using 508 Number Of Atoms for simulating your species at single instance, which is quite huge. Therefore, your system is taking more computational time to process. Either, you cut short the electronic structure (avoid repetition) or try running this code on a parallel system.

Re: [SIESTA-L] SIESTA-L-fdf format

Hakkim, What I believe Sergio was asking you is, what is the shell command you use to run siesta? For example, >> mpirun -np 8 siesta < input.fdf > 1.out & Best, On Mon, Nov 5, 2012 at 4:14 AM, Hakkim Vovusha wrote: > I have generate fdf file for my molecule from xyz coord using GDIS then >

Re: [SIESTA-L] SIESTA-L-fdf format

I have generate fdf file for my molecule from xyz coord using GDIS then i started to run the siesta. I have attached the fdf file. regards hakkim On 11/2/2012 6:25 PM, Sergio Ferrari wrote: Hi Hakkim, How exactly do you run Siesta? Regards, Sergio Ferrari 2012/11/2 Hakkim Vovusha

[SIESTA-L] SIESTA-L-fdf format

Hi, I have generated fdf file from the link GDIS . then I start to run siesta (md calculation) its running but i havenot find nothing in the output file. can any one help in this regards with regards hakkim