[QE-developers] issues with nrX and vc-relax calculation

[Paolo Giannozzi]

Hi Lorenzo, input nrX are ignored in the last scf step because they could
(and did) produce crashes. It is a relatively recent change. Unfortunately
the last scf step of a variable cell calculation is  a never-ending source
of trouble.

I think on possible solution would be to skip the last calculation
> completely if any nrX is set from input
>

this might be a good solution

Or, we can do the final calculation with the initial nrX, although I
> think it becomes completely useless?
>

if you think so, why bother then?

Or keep everything as it is, which also has some advantages, but maybe
> introduce an input flag (yes) to skip the final calculation.
>

yet another input flag? no please ...

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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