[Pw_forum] Hubbard U in the version 4.2

[Gabriele Sclauzero]

Dear Hanghui,

    have you try to run the lda+U tests in the tests/ folder? Do they 
crash too? Have you tried to run example 25? On my desktop both work 
with espresso-4.2.


On 07/01/2010 11:45 PM, hanghui chen wrote:
> Dear QE developers,
>        My previous email which reports a possible bug in the version 
> 4.2 is pending because the attached input and output files are too large. 

This sounds strange. How big are they? Have you tried to compress them 
and send the (g)zipped archive?

Please try to submit at least the input file, otherwise it is impossible 
to understand your problem.

> Now I want to give a brief report here: I tried Hubbard U in the 
> latest version 4.2 and found the contribution of Hubbard U to the 
> total energy is always zero and more mysteriously the code crashes 
> right before the forces are calculated. I am just wondering if any one 
> else has the same problem when turning on the Hubbard U in the version 
> 4.2.

The only strange thing I've seen in v4.2 is a string which is 
erroneously printed twice (at least on my build of QE):

atom    3   Tr[ns(na)]=   6.0000000
atom    3   spin  1
atom  3  spin  1
eigenvalues:  1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
eigenvectors

but I don't think this is the source of your problem.

GS

>        Thank you very much.
>
> Hanghui Chen
> Department of Physics
> Yale University
>
>
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-- 

Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne

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