[Pw_forum] CVS Changes in output file format

Paolo Giannozzi giannozz at nest.sns.it
Sun Feb 10 17:38:40 CET 2008

On Feb 10, 2008, at 1:39 , Paul M. Grant wrote:

> The scf and nscf output files produced by pw.x in release  
> espresso-3.2.3 contain the following lines,
>      nbndx  =    28  nbnd   =     7  natomwfc =    18  npwx   =     
> 5958
>      nelec  =   6.00  nkb   =     8  ngl    =    2887
> which are now (apparently) absent from pw.x results in the O-sesame  
> and espressocvs distros.  I imagine this has broken a few scripts  
> (like mine!) that grep-ed for the default values of nbnd and  
> nelec.  No biggy, because these values can be input-ed directly,  
> but I would think no changes are made in a core program like pw.x  
> without a reason…what was it for this one?

the reason was to make the output more informative (or at least
less obscure) and more consistent. I and you know what all those
variables mean, but for most people those number mean close to
nothing. "nbnd" and "nelec" are listed respectively as "number of
electrons" and "number of Kohn-Sham states".

About "dforceb" and gfortran, I think this is the relevant change:

Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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