[Pw_forum] problem in the local inversion.

[Jiayu Dai]

Thanks for your reply, professor. I found it is dependent on the PPs i chose. For
Fe system, if i used the PP: Fe.pbe-nd-rrkjus.UPF, the calculation would stop in
this case. But if i used Fe.pbe-sp-van.UPF, it was always going. Then, i think the
PPs has significant influence. 

Merry Christmas and happy new year. :)

Jiayu


> hard to say. The problem is in subspace parallel diagonalization (or  
> in iterative
> orthonormalization for Car-Parrinello dynamics). It means that one of  
> the LAPACK
> algorithms used in the parallel algorithm returns an error message.  
> It may be due
> to an ill-conceived algorithm that fails in some cases, to an ill- 
> conditioned matrix, to
> the quality of mathematical libraries...hard to say
> 




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Jiayu Dai
Department of Physics
National University of Defense Technology, 
Changsha, 410073, P R China
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