Hi, 2 small comments:
a) ev.x, but not eos.x in pwtools. Though, something may be has changed. b) B' (or K') is dimensionless by its definition. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Sat, 4/11/09, Lorenzo Paulatto <paulatto at sissa.it> wrote: > From: Lorenzo Paulatto <paulatto at sissa.it> > Subject: Re: [Pw_forum] bulk modulus unit > To: "PWSCF Forum" <pw_forum at pwscf.org> > Date: Saturday, April 11, 2009, 2:07 PM > On Sab, Aprile 11, 2009 10:04, Mansoureh Pashangpour wrote: > > Dear all > > I"m calculating bulk modulus for a system with > PWscf. As you know Etot > > unit > > is Ry and V unit is a,u.^3. > > how can I find (K0 and K'0) bulk modulus in Gpa > unit. > > Thanks > > in the pwtools directory there is a small utility calle > eos.x to fit > volume/energy curves. It prints the bulk modulus directly > in GPa. > > regards > > > -- > Lorenzo Paulatto > SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: http://people.sissa.it/~paulatto/ > > > > ---------------------------------------------------------------- > SISSA Webmail https://webmail.sissa.it/ > Powered by SquirrelMail http://www.squirrelmail.org/ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
