Dear Andrei,
On 13/03/2008, at 20:36, Andrei Postnikov wrote:
Many thanks for Eduardo Anglada for uploading the ABINIT pseudos!
Just two related questions:
1. Does somebody know whether there s a way to see from the .psf
file if the core correction is included, and with which radius?
Jus
Dear Siesta users,
I have a question about mulliken Qtot. I made
this question about one year go but I still don´t find a reasonable
explanation.
If I attach a fluorine atom to a SWCNT I got Qtot up 123.5 and Qtot down
123.5. Why I have half beta spin?
I would e
you should have used smearing function for accelerating scf calculation
On Fri, Mar 14, 2008 at 4:21 PM, Pablo Denis <[EMAIL PROTECTED]> wrote:
> Dear Siesta users,
>
> I have a question about mulliken Qtot. I made
> this question about one year go but I still don´t f
On 13/03/2008, at 20:36, Andrei Postnikov wrote:
| > 1. Does somebody know whether there s a way to see from the .psf file if the
| > core correction is included, and with which radius?
|
On Fri, 14 Mar 2008, Eduardo Anglada wrote:
| Just now there is no way, but I have all the info, of course
On Fri, 14 Mar 2008, Pablo Denis wrote:
| Dear Siesta users,
| I have a question about mulliken Qtot. I made
| this question about one year go but I still don´t find a reasonable
| explanation.
|
| If I attach a fluorine atom to a SWCNT I got Qtot up 123.5 and Qtot down
| 123.5. Why I have half
On 14/03/2008, at 19:22, Andrei Postnikov wrote:
On 13/03/2008, at 20:36, Andrei Postnikov wrote:
| > 1. Does somebody know whether there s a way to see from the .psf
file if the
| > core correction is included, and with which radius?
|
On Fri, 14 Mar 2008, Eduardo Anglada wrote:
| Just now
Dear Eduardo,
Thank you for this great work for the siesta community. It seems that it is for
the non-core-correction(nc) and non-relativistic (nrl). Can we use it for the
spin-polarized situation also?
Best Regards,
Reza
- Original Message
From: Eduardo Anglada <[EMAIL PROTECTED]>
T
Dear all,
I am testing a ppt for hcp-co by energy minimization with lattice constant
and a fixed c/a. with non-polarization option in fdf file it converge very well
and I am getting a reasonable lattice constant but when I set the
SpinPolarized T , it dose not converge! dose it mean that th
Hola Eduardo,
Gracias! Una cosa, me fije de nuevo tu tabla en el web site de Siesta,
muy rapidamente los pseudos de GGA, me di cuenta que los 4d estan bien
pero los 3d de transition metals siguen vacios! a lo mejor todavia un
pequenio bug ?
Sino, te agradeceria que me des los valores de part
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