[Pw_forum] CVS compiling

[Paolo Giannozzi]

On Friday 17 March 2006 18:06, stargmoon wrote:

>  Recently I successfully compiled espresso-3.0 on our machine.

espresso-3.0 (from the web site) or the CVS version? examples
for the latter have not been updated. Some exotic parts of the 
code (D3 and LDA+U are among these) have to be verified.

> However, for the example14 (D3 code) the output Si.d3X.out
> is very different from what provided in reference. The same
> thing happened in the LDA+U test.

numercal differences may or may not be significant. It is hard 
to tell whether the results are good or not if you do not know
what the results mean

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy