The ABINIT Users Mailing List ( CLOSED )

[Pawel Scharoch <scharoch@rainbow.if.pwr.wroc.pl>]

   Dear colleague,

    the pseudopotential generator FHI98PP (by Martin Fuchs):

   http://www.fhi-berlin.mpg.de/th/fhi98md/fhi98PP/

    has an option to perform "all electron" calculation
    within DFT (scalar-relativistic approach). The electron
    density then is given on a radial grid and can be 
    visualized. 

     Best regards,

     Pawel
 

On Wed, 30 Jun 2004 liuyudong97@mails.tsinghua.edu.cn wrote:

> Dears all:
> I wish to know the charge density of an isolated atom, namely the atoms are 
> infinite far from each other. 
> I guess that Abinit must have such a database of charge density for each 
> element, because the command "densty " CAN give "a rough description of the 
> initial GS density, for each type of atom" .
> Is it possible to get the charge density of an isolated atom for each 
> element without any SCF calculation? 
> 1)If yes, how to read out the data? 
> 2)If no, it is necessary to setup a big supercell to get charge density of 
> one atoms by simulating the lesson 1 of Abinit Tutorial?
> Hopefully wish the first case is possible. 
> 
> ps.
> by the way, who knows the charge desnity file can be read by software named 
> AVS?
> 
> 
> thank you very much
>