[Pw_forum] CVS Changes in output file format

Paul M. Grant w2agz at pacbell.net
Tue Feb 12 04:27:47 CET 2008

Paolo, just don't change the description/location of the Fermi energy!

I'm rather curious about your remark that dforceb.f may still contain
errors...isn't this a key routine in Berry phase calculations?

Paul M. Grant, PhD
Principal, W2AGZ Technologies
Visiting Scholar, Applied Physics, Stanford University
EPRI Science Fellow (Retired)
IBM Research Staff Member Emeritus
w2agz at pacbell.net

-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of Paolo Giannozzi
Sent: Sunday, February 10, 2008 8:39 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] CVS Changes in output file format

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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