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 http://www.w2agz.com ? ? -----Original Message----- From: pw_forum-bounces at pwscf.org [mailto:[email protected]] 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: http://www.democritos.it:8888/O-sesame/chngview?cn=5551 Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
