[Pw_forum] Using wfc with scf after vc-relax

[Marino Vetuschi Zuccolini]

Hello to all users,
I'm using QE 4.0.4 with mpi on my macosx.

I relaxed successfully a structure with variable-cell method obtaining  
a minimum with a diagonalized matrix of stresses.

Interested in the postprocessing of wfc I used the files written at  
the end of the relaxation with projwfc or pp, but it seems that the  
wfc are not readable by those tools with the well known error messages  
found in the FAQ when cutoff of mesh nodes are not of the same size  
(dimensions do not match ..).

Then, computing a single scf point with the equilibium (!) geometries  
of the converged vc-relax job, this geometries is not recognized as  
minimum, with a mean of the trace of stress eclose to 87 kbars,  
appearing mechanically unstable.

Then the question is why vc-relax generate an odd wfc useless to other  
tools and the geometries of vc-relax are not computed as equilibrium  
geometries by scf run? ..or why I'm in this strange situation...

I apologize if the questions hides lack of knowledge of mine.

Thanks to all in advance

m.


*******************************************************
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