Dear Yan Li, please let us know which system are you studying, as well as more details on your calculation. The behavior you observed may depend on your pseudopotential, or on some know failure of dft, or on many other reasons.
Also, please do not forget to include your affiliation in the signature. Best Stefano Baroni On Nov 13, 2007, at 12:57 PM, ? ? wrote: > Dear all, > > > I was using a pseudopotential made by ld1.x to simulate the > equation of states. But the equilibrium lattice parameters are much > larger than the experiment. No improvements have been achieved > although rcut is increased in the pseudopotenitals. Would you > please tell me what else can affect the results in spite of the rcut? > > Best regards, > Yan Li > > ?????????? > _______________________________________________ > 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 [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) 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/20071113/33e9035c/attachment.htm
