Thanks a lot. Stefan. I'm extreme happy to have received your email. Actually, I was reading your notes today. It is very helpful.<br><br><br><br><br>Yundi<br><br><div class="gmail_quote">On Mon, Feb 13, 2012 at 10:50 PM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:Stefaan.Cottenier@ugent.be">Stefaan.Cottenier@ugent.be</a>></span> wrote:<br>
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Hi, What is the criteria for choosing RKMAX? I changed RKMAX then the<br>
total energy and Fermi energy also changed. As I increase RKMAX, the<br>
total energy becomes smaller and Fermi energy become larger.<br>
RKMAX Total energy Fermi energy<br></div>
*7 -41000.012971 0.53253<div class="im"><br>
8 -41000.07176987 0.54963<br>
9 -41000.08216064 0.5621<br>
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<br>
<br>
The total energy will keep decreasing with increasing basis set size (cfr. variational principle). And so will the Fermi energy, due to the way the energy reference is defined in wien2k (see Sec. 6.2 of <a href="http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW-2_cottenier.pdf" target="_blank">http://www.wien2k.at/reg_user/<u></u>textbooks/DFT_and_LAPW-2_<u></u>cottenier.pdf</a>).<br>
<br>
For studying convergence, you should not monitor the energy at a given volume, but rather the energy difference between two volumes (or other observable properties).<br>
<br>
Stefaan<br>
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