[SIESTA-L] Anyone know how Siesta calculate the Fermi Level

[pei zhao]

For example, I define a unit cell, ask SIESTA to calculate the band
structure. The result also including the Fermi level, how SIESTA calculate
that Fermi Level?

Thank you

Re: [SIESTA-L] help about rho2xsf!!!

[pei zhao]

Can you teach how to compile the rho2xsf.f?

On Wed, Oct 29, 2008 at 9:29 AM, zhiyong wang wrote:

> Dear all siesta users:
>
>I have compiled the rho2xsf  and Xcrysden successfully,and  I use
> the rho2xsf to transform the file.RHO to file.XSF format,it looks like
> working well,but when I use the Xcrysden to display the file.XSF,I can get
> the atom structure only,I can't find the charge density.can you help
> me?thank you very much in advance!
>
>
>I am looking forward to your reply!
>
>
> sincerely
>
>
> zhiyong
>

[SIESTA-L] How to introduce vacuum layer?

[pei zhao]

I guess the surface will face air as default, is that right?
Thank you

Re: [SIESTA-L] ForceTol for each atom

[pei zhao]

kind of helpful, thank you

On Fri, Feb 13, 2009 at 10:32 AM, Ulrich Biedermann wrote:

> When you set
>
> LongOutput .TRUE.
>
> the forces will appear in the standard output file for each cycle.
> Also see the WriteForces input flag in the manual (Otput files/Standard
> output)
>
> Regards, Ulrich.
>
>
> > For geometry relaxation we will define the MD.MaxForceTol to certain
> value
> > such as 0.04eV/ang .
> >
> > Anyone know how can I find the force error on each atom for certain step?
> > thank you,
>
>
>
> --
> Dr. Ulrich Biedermann
> Max-Planck-Institut für Eisenforschung GmbH
> Max-Planck-Str. 1
> 40237 Düsseldorf
> Tel: +49-211-6792 536
> E-Mail: biederm...@mpie.de
>
> ---
> Max-Planck-Institut für Eisenforschung GmbH
> Max-Planck-Straße 1
> D-40237 Düsseldorf
>
> Handelsregister B 2533
> Amtsgericht Düsseldorf
>
> Geschäftsführung
> Prof. Dr. Jörg Neugebauer
> Prof. Dr. Dierk Raabe
> Prof. Dr. Martin Stratmann
> Dipl.-Kfm. Herbert Wilk
>
> Ust.-Id.-Nr.: DE 11 93 58 514
> Steuernummer: 105 5891 1000
> -
>

[SIESTA-L] ForceTol for each atom

[pei zhao]

For geometry relaxation we will define the MD.MaxForceTol to certain value
such as 0.04eV/ang .

Anyone know how can I find the force error on each atom for certain step?
thank you,

[SIESTA-L] how to read .pdos

[pei zhao]

For output .pdos files all PDOS values are in each orbital as n,l,m,z, in
text
How to convert it into a date format?