[Pw_forum] vc-relax and LDA+U: Segmentation fault

[Matteo Cococcioni]

Dear Marino,

I have never run a vc-relax simulation with LDA+U but I know of people 
who have done that successfully.
if U_projection_type = 'atomic' the code should compute forces and
stresses with LDA+U no problem. Do you obtain forces and stresses?
Also I'm not sure I have understood where the code stops. Does the 
segmentation fault appear after the first scf cycle (and after the first 
calculation
of stresses and forces)?
Also what kind of dynamics have you picked?

regards,

Matteo


Marino Vetuschi Zuccolini wrote:
> Hello to all,
> from a very recent email posted on the forum it seem to me that  
> relaxation (maybe vc-relax) is possible using LDA+U, and that  
> experimental implementation of phonons with LDA+U is going on (for  
> this I hope to be a beta-tester if my structure converge..).
> My question is: does anyone of you have experience a Segmentation  
> fault using vc-relax and LDA+U just after the wfc convergence has been  
> achieved, starting 'from_scratch'?
> I'm using 4.0CVS in serial mode, but it also in 4.0.2 version it  
> happens.
> Any help is welcome.
>
> Marino
>
>
> *******************************************************
> Marino Vetuschi Zuccolini
> zucco at dipteris.unige.it
> Researcher / Geochemist
> Laboratory of Geochemistry
>
> DIPartimento per lo studio della TErra e delle sue RISorse -  
> Università  di Genova
> Tel. ++39 010 3538136 Fax. ++39 010 352169
> Corso Europa 26, 16132 - Genova - Italy
>
>
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