[Q-e-developers] Additional output files dumped by vc-relax* test cases

[Paolo Giannozzi]

On Sun, 2015-02-01 at 08:36 -0800, Filippo Spiga wrote:

> while I was testing TEST-CODE on PW test cases, I found that a 
> subset of input cases (vc-relax*) dump additional files (called
>  e, eal, ave, avec, p, tv) that contain numerical values [...] 
> Are those files written on purpose?

definitely. In molecular dynamics runs (much less so in relaxation)
it is useful to accumulate relevant data by appending them to existing
files: it makes plotting and averaging easy. CP also produces similar 
files. Of course they are very undocumented, so it is not clear whether
and how they are actually used.

P.

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