The ABINIT Users Mailing List ( CLOSED )

[Damien Caliste <damien.caliste@cea.fr>]

Hello,

   I'll reply for the V_Sim part... 

Le 02/07/2007, maurosgroi@yahoo.it a écrit :
> Moreover, is there a procedure to use V_sim with the new etsf format?
Use accesswf 3 in your input file, but you may have already done this.
Using this option, ABINIT directly output a -etsf.nc file (for density
and soon potential, as implemented by Matthieu Verstraete) and the
conversion done by cut3d to get a .nc file is not required anymore.

> I compiled abinit with the netcdf and etsf_io library enabled
Good.

> when I use the netcdf format from cut3d, I get a .nc file which is
> not readable by v_sim (It complains about missing atomic
> coordinates...).
First, I don't know if the generated file by cut3d is valid regarding
the ETSF specifications (http://www.etsf.eu/fileformats), I'm sorry.

If it is the case, you should have your atom coordinates to load the
atomic representation of your system and then load the potential file
(in the isosurfaces subpanel in V_Sim). When using accesswf 3, the
foo_DEN-etsf.nc file contains the atomic coordinates and can be load
directly in V_Sim. The density part is loaded in the isosurfaces
subpanel using the same file. The informations must be stored in the
density keyword of the NetCDF file, I have not currently implemented
the following keywords:
- correlation_potential
- exchange_potential
- exchange_correlation_potential

So, suming up:
- use ABINIT 5.4.2 (for the density) and 5.4.3 (for Vxc, to be released
soon) ;
- use V_Sim 3.3.0 (comiled with the NetCDF plugin) ;
- use accesswf 3 in your input file and prtden 1 or prtvxc 1 ;
- run V_Sim and open your foo_DEN-etsf.nc file ;
- go in the subpanel isosurfaces and open the same foo_DEN-etsf.nc
file ;
- add surfaces using the + button and edit the values.

Damien.