Dear Sir/Madam,<br>Support for WIEN2k Fermi surface calculation in
Xcrysden is a good feature. But the documentation for Fermi surface
calculation is somewhat limited. What are the purposes of "Generate
k-mesh", "change to unit 5 in case.in1". "Edit TiO2.in1 file(optional".
In the wien2k calculation, I already have a kmesh. Does "Generate k
mesh" mean that the kmesh used in Fermi surface calculation can be
different from the kmesh used in WIEN2k scf calculation? <br>
<br>If I use "generate k-mesh" and "change to unit 5 in case.in1", I will always get an error message saying that "<br><br> 'FERMI' - number of k-points inconsistent when reading kgen<br>
'FERMI' - check IN1 and KGEN files!<br>
<br><br>If I do not use "generate k-mesh" or "change to unit 5 in case.in1", then I do not get any error messages. <br><br>Any help is much appreciated.<br><font color="#888888"><br><br>Yundi</font>