[Pw_forum] new unit-cell volume in variable cell relaxation

2009-03-17 Thread Paolo Giannozzi 
Eduardo Ariel Menendez Proupin wrote:

> However, when cell_dynamics='bfgs' the cell volume is not reported (pw.x 
> of version 4.0.4 ).

it works in the cvs version

> I see in the text that bfgs is still experimental. If interesting for 
> debugging the code, I can supply an input  case where the relaxation fails

please!

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

[Pw_forum] new unit-cell volume in variable cell relaxation

2009-03-17 Thread Eduardo Ariel Menendez Proupin 
Hi,
When doing variable cell relaxation it is useful to have the current volume
of the variable cell. This is reported in the output when
cell_dynamics='damp-w', e.g. in a line as the following
 new unit-cell volume =   3705.0385 (a.u.)^3

However, when cell_dynamics='bfgs' the cell volume is not reported (pw.x of
version 4.0.4 ).

I see in the text that bfgs is still experimental. If interesting for
debuging the code, I can supply an input  case where the relaxation fails .
In this case, in the 3rd bfgs step,

   WARNING: integrated charge=   140.52433035, expected=   288.

 %%
 from electrons : error # 1
 charge is wrong

I suspect the bgfs made drastic change and the electronic calculation went
crazy. With damped dynamics it works smoothly.

Best regards

-- 
Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/~emenendez
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