Dear Dr. Paolo Giannozzi,<br> I'm so sorry I got your name wrong on the last email. Please forgive my mistake.<br><br>Sincerely,<br>Tram Bui<br><br><div class="gmail_quote">On Wed, May 25, 2011 at 5:00 PM, Tram Bui <span dir="ltr"><<a href="mailto:trambui@u.boisestate.edu">trambui@u.boisestate.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Paul,<br> In the file that I have attached here (Paul's note on PP generation), under section 3.10: checking for transferability, you have mentioned about the:"The error on total energy differences<br>
between PP and AE results gives a feeling on how good the PP is." Do you mean the difference in AE and PP eigenvalues? because I saw the Etot and Etotps are huge difference but their eigenvalue (e, Ry) are closed.<br>
<br>Dear QE users,<br> I'm trying to test the Cs' US PP with reference configuration of :[Xe] 6s1 5d0 6p0. To test the PP, I'm using these five configuration (just by guessing): <br> configts(1)= '6s1 6p0 5d0'<br>
configts(2)= '6s0.5 6p0.5 5d0'<br> configts(3)= '6s0.5 6p0 5d0.5'<br> configts(4)= '6s0 6p1 5d0'<br> configts(5)= '6s0 6p0 5d1'<br>My questions are: <br> - how to choose the configurations for PP testing based on the reference one? is there a strategy or some sort?<br>
- how many configurations are enough for the test?<br><br>Thank you very much,<br> <br>Tram Bui<br><br>M.S. Materials Science & Engineering<br><a href="mailto:trambui@u.boisestate.edu" target="_blank">trambui@u.boisestate.edu</a><br>
<br>
</blockquote></div><br><br clear="all"><br>-- <br>Tram Bui<br><br>M.S. Materials Science & Engineering<br><a href="mailto:trambui@u.boisestate.edu" target="_blank">trambui@u.boisestate.edu</a><br><br>