[Wien] Cesium

[Andrei Postnikov]

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yes, by chance I have my old unpublished data on Cs, I was not happy with them,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/ --+
-------------- next part --------------
A non-text attachment was scrubbed...
Name: WIEN.eps
Type: application/postscript
Size: 15681 bytes
Desc: 
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20061213/9432e5b8/WIEN.eps