[Pw_forum] CVS compiling

Paolo Giannozzi giannozz at nest.sns.it
Mon Mar 20 14:44:03 CET 2006

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 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

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