[Pw_forum] problems with input_dft='vdW-DF' in neb.x calculations

[Paolo Giannozzi]

On Apr 16, 2011, at 14:54 , Giuseppe Mattioli wrote:

> A minor question: why are the following printed in the standard  
> output file?
> Warning: card   &IONS ignored
> Warning: card      POT_EXTRAPOLATION = "SECOND_ORDER", ignored
> Warning: card      WFC_EXTRAPOLATION = "SECOND_ORDER", ignored
> Warning: card      ION_DYNAMICS='BFGS' ignored
> Warning: card   / ignored
> I followed the run_example template in the QE/examples/example17  
> directory

the example is not consistent with the documentation. First- and  
second-order
interpolation are expected to work only for molecular dynamics run,  
as specified
in the documentation: in all other cases, they give no advantage.

> A further minor question: where can I found any documentation to  
> set up a smd
> calculation using cards like:

>   string_method     = 'smd',
>   opt_scheme        = "langevin",
>   temp_req          = 200.0

nowhere. Some exotic cases have never had any documentation,
and will never have any, until somebody who know if and how
they work writes down it.

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222