[Wien] Cesium

[georg@chem.au.dk]

Hi

I had some trouble with a Cs+ containing compound as well recently. The problem
was the automatic basis set set up by WIEN.
Cs is set up with two linearization energies for for s to describe the 5s (local
orbital) and 6s. Something like
0 -1.66 search
0  0.30 fixed

the problem is that 5s often participates in bonding and moves up in energy
close to the 0.3 linearization energy and creates a linear dependency in your
basis. This will especially be a problem if you are doing high pressures. Try
checking what happens to your fermi energy and your 5s linearization energy

 Best wishes
   Georg



Quoting Andrei Postnikov <apostnik at uni-osnabrueck.de>:

> On Wed, 13 Dec 2006, Pablo de la Mora wrote:
> 
> | Dear Wien Users,
> |     I have been trying to optimize the cell parameters for cesium and I 
> | obtain a straight line for E vs. V.
> |     I have tried many things,  to move the cut-off energy, change the 
> | cell parameters to extreme values, etc. without success.
> |     Does anyone have experience with Cs?
> |     Thanks
> | 
> |              Miguel Zavala Aké
> 
> Hallo, are you Pablo de la Mora or Miguel Zavala Aké? Anyway:
> yes, by chance I have my old unpublished data on Cs, I was not happy with
> them,
> but at least E(V) has a minimum, as it should. Please find a figure attached.
> 
> A general observation about Cs: it is indeed very soft, it doesn't cost
> much energy to compress it, and, as it comes through a sequence of
> phase transitions, it is very difficult to stabilize the energy
> differences. I increased GMAX to 25 and 30 and it still moves and moves
> and moves.
> 
> Good luck,
> 
> Andrei Postnikov
> 
> +-- Dr. Andrei Postnikov ---- Tel. +33-387315873 ----- mobile +33-666784053
> ---+
> | Paul Verlaine University - Institute de Physique Electronique et Chimie,   
>  |
> | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz,
> France |
> +-- apostnik at uos.de ------------ http://www.home.uni-osnabrueck.de/apostnik/
> --+


-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885
http://www.chem.au.dk/~webuorg/gm