[Pw_forum] relaxation in the presence of external electric field

[Paolo Giannozzi]

alan chen wrote:

>        I turn on the 'tefield' option to relax an isolated slab system 
> in the presence of external electric field. The input file is attached 
> below. I use 'bfgs' for the ionic dynamics. However I always got the 
> following error: 'bfgs history already reset at previous step'. 

code version? in the most recent Doc/BUGS file, you find this:

Fixed in version 4.0.2:

   * Structural optimization with external sawtooth potential was not
     working correctly (electric field disappeared after first run).
     All versions after october 2005 affected.

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy