Dear all:<br><br>Thanks for Gavin' comments and Prof. Blaha's help!<br><br>1. I tried different cases and found that TELNES3 of TiN works well. But for the cases involving spin polarization, such as Ni, NiO, x TELNES3 doesn't work. Hope this can help. <br>
<br>2. The mbj and SO calculation of NiO are still conflict. Is there any improvement?<br><br>Thanks!<br><br>best regards<br><pre><br></pre>