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