Dear Andrea, Thank you so much for your advice.
> A 25 Ry cutoff is too small for variable cell calculations on TiO2. It > is OK for static calculations only. You have to either increase the > cutoff to 40-50 Ry, or try to use the trick implemented by Bernasconi I have increased my cutoff to 30 Ry. And the results seems to be more satisfied than before. Now I see you mail, and I'll increase my cutoff to 40 Ry or more, later. > (see the documentation). To retrieve all the symmetry operations you > should work with crystal coordinates (or increase the decimal figures of > angstrom coordinates). I have converted my coordinates to coordinates in alat. 8 symmetry operations could be found. And I found the k-point reduced to 3 evenif I set it to 4X4X2. Do you think this is up to snuff? As you adviced I'll try crystal coordinates later. May you a happy weekend. THANK YOU SO MUCH. Vega Lew PH.D Candidate in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China > > Andrea _________________________________________________________________ Discover the new Windows Vista http://search.msn.com/results.aspx?q=windows+vista&mkt=en-US&form=QBRE -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080704/1169ab10/attachment.htm
