non-linear core corrections to XC energies may be an issue here - you may want to chack cheers - SB
On Aug 8, 2008, at 12:57 PM, Hande Ustunel wrote: > Dear Premlata, > > It's normal for LDA to underestimate the lattice but in your case > the error > is about 4%. I would start to get nervous. One usually aims at 1 or > at most > 2 percent. I suggest you try other pseudopotentials and/or try to > make sure > that you are getting good fits for your Ecut, Nk, smearing (if > necessary) > parameters. By a "good curve" I mean one which is not too bumpy. > > Best, > Hande > > On Fri, 8 Aug 2008, premlata pandit wrote: > >> hello >> the experimental lattice constant of Li2S is 10.7867 a.u. >> and my calculated equlibrium lattice constant is 10.375 a.u. by >> using LDA >> pseudopotential in pwscf calculation. >> can i use this lattice canstant to calculating elastic constants? >> >> > > > > -- > Hande Toffoli > Department of Physics > Office 439 > Middle East Technical University > Ankara 06531, Turkey > Tel : +90 312 210 3264 > http://www.physics.metu.edu.tr/~hande > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080808/afb1994d/attachment.htm
